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

User:   hao@node057.cluster
Date:   Mon Jan 17 08:01:00 2022
Arch:   x86_64
Pid:    46522
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: 139.55 MiB
  Calculator: 958.91 MiB
    Density: 70.45 MiB
      Arrays: 15.24 MiB
      Localized functions: 49.41 MiB
      Mixer: 5.80 MiB
    Hamiltonian: 13.58 MiB
      Arrays: 9.97 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.62 MiB
    Wavefunctions: 874.88 MiB
      Arrays psit_nG: 419.98 MiB
      Eigensolver: 445.78 MiB
      Projections: 1.51 MiB
      Projectors: 7.61 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   N                 
                NO                
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.298637   25.383676    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.457770   25.264207    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.508123   24.742725    ( 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  08:03:35  +0.74   +inf  -732.335630    4      1      
iter:   2  08:05:22  -0.07  -0.89  -688.054633    35     1      
iter:   3  08:07:07  +0.45  -0.94  -607.533389    34     1      
iter:   4  08:08:53  +0.29  -1.19  -612.430573    3      1      
iter:   5  08:10:40  +0.12  -1.30  -609.065743    32     1      
iter:   6  08:12:25  -0.50  -1.36  -610.176246    32     1      
iter:   7  08:14:09  -0.55  -1.36  -609.211438    33     1      
iter:   8  08:15:53  -0.65  -1.41  -611.897983    4      1      
iter:   9  08:17:39  -0.56  -1.45  -621.349816    33     1      
iter:  10  08:19:23  -1.21  -1.41  -610.591987    35     1      
iter:  11  08:21:03  -1.23  -1.58  -612.000514    36     1      
iter:  12  08:22:47  -0.98  -1.82  -611.126334    30     1      
iter:  13  08:24:30  -1.67  -2.05  -610.683016    33     1      
iter:  14  08:26:15  -2.01  -2.10  -610.402642    4      1      
iter:  15  08:28:01  -1.99  -2.15  -610.304516    32     1      
iter:  16  08:29:44  -1.70  -2.20  -610.378921    34     1      
iter:  17  08:31:29  -2.04  -2.08  -610.164949    4      1      
iter:  18  08:33:12  -2.40  -2.16  -610.102635    32     1      
iter:  19  08:34:57  -2.49  -2.31  -610.027159    4      1      
iter:  20  08:36:40  -2.11  -2.38  -609.958652    33     1      
iter:  21  08:38:23  -2.61  -2.58  -609.979192    4      1      
iter:  22  08:40:08  -2.71  -2.60  -609.999771    33     1      
iter:  23  08:41:52  -2.83  -2.61  -610.012227    4      1      
iter:  24  08:43:36  -3.04  -2.64  -610.000927    4      1      
iter:  25  08:45:20  -3.09  -2.72  -609.988336    4      1      
iter:  26  08:47:03  -3.18  -2.78  -609.960772    3      1      
iter:  27  08:48:48  -3.70  -2.84  -609.978871    4      1      
iter:  28  08:50:35  -3.65  -2.83  -609.966094    3      1      
iter:  29  08:52:22  -3.74  -2.95  -609.985575    4      1      
iter:  30  08:54:08  -4.02  -3.17  -609.980412    3      1      
iter:  31  08:55:55  -4.24  -3.30  -609.977448    3      1      
iter:  32  08:57:39  -4.15  -3.37  -609.974506    3      1      
iter:  33  08:59:24  -4.16  -3.47  -609.980563    3      1      
iter:  34  09:01:08  -4.40  -3.60  -609.978701    3      1      
iter:  35  09:02:53  -4.57  -3.69  -609.977251    3      1      
iter:  36  09:04:39  -4.82  -3.81  -609.979472    3      1      
iter:  37  09:06:25  -4.84  -3.90  -609.978583    3      1      
iter:  38  09:08:11  -5.12  -4.04  -609.978316    2      1      
iter:  39  09:09:57  -5.15  -4.14  -609.978141    2      1      
iter:  40  09:11:43  -5.37  -4.24  -609.978151    2      1      
iter:  41  09:13:29  -5.39  -4.44  -609.978025    2      1      
iter:  42  09:15:15  -5.63  -4.65  -609.978142    2      1      
iter:  43  09:17:00  -5.73  -4.73  -609.978169    2      1      
iter:  44  09:18:43  -5.92  -4.77  -609.978102    2      1      
iter:  45  09:20:29  -6.00  -4.90  -609.978147    2      1      
iter:  46  09:22:14  -6.05  -5.03  -609.978170    2      1      
iter:  47  09:23:59  -6.23  -5.16  -609.978173    2      1      
iter:  48  09:25:43  -6.31  -5.20  -609.978167    2      1      
iter:  49  09:27:28  -6.43  -5.26  -609.978181    2      1      
iter:  50  09:29:13  -6.53  -5.38  -609.978179    2      1      
iter:  51  09:30:59  -6.60  -5.46  -609.978181    1      1      
iter:  52  09:32:45  -6.75  -5.52  -609.978179    2      1      
iter:  53  09:34:30  -6.85  -5.58  -609.978183    2      1      
iter:  54  09:36:14  -6.97  -5.77  -609.978185    2      1      
iter:  55  09:37:59  -7.10  -5.80  -609.978187    2      1      
iter:  56  09:39:40  -7.11  -5.83  -609.978188    2      1      
iter:  57  09:41:23  -7.28  -5.86  -609.978194    2      1      
iter:  58  09:43:05  -7.40  -6.03  -609.978188    2      1      

Converged after 58 iterations.

Dipole moment: (-53.287265, -64.721044, 1.139041) |e|*Ang

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

Kinetic:       +655.390429
Potential:     -808.052113
External:        +0.000000
XC:            -487.958235
Entropy (-ST):   -0.383353
Local:          +30.833408
--------------------------
Free energy:   -610.169864
Extrapolated:  -609.978188

Fermi level: -5.48079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.88775    0.21849
  0   297     -5.46749    0.10373
  0   298     -5.35560    0.04941
  0   299     -5.31990    0.03705

  1   296     -5.91522    0.43875
  1   297     -5.51608    0.26103
  1   298     -5.34820    0.09326
  1   299     -5.33131    0.08142



Forces in eV/Ang:
  0 O    -0.00000    0.00622    2.25720
  1 Ti    0.00000   -0.04969   -3.65651
  2 Ti    0.00000   -0.00358    2.98574
  3 O    -2.48495    0.00354   -0.94044
  4 O     2.48495    0.00354   -0.94044
  5 O    -0.00000    0.00226    1.45263
  6 O    -0.00000    0.01296   -1.51043
  7 Ti   -0.00000    0.02170    1.96040
  8 Ti   -0.00000    0.00059   -1.44877
  9 O    -0.84880    0.06541    0.17817
 10 O     0.84880    0.06541    0.17817
 11 O     0.00000   -0.01228   -0.83727
 12 O     0.00000   -0.08032    0.12143
 13 Ti   -0.00000    0.46636   -0.00564
 14 Ti   -0.00000    0.05484   -0.61040
 15 O    -0.04198   -0.10471    0.06106
 16 O     0.04198   -0.10471    0.06106
 17 O     0.00000   -0.08412   -1.33594
 18 O    -0.00000    0.02820    0.73554
 19 Ti   -0.00000    0.26456   -0.81820
 20 Ru    0.00000   -0.87689    0.08594
 21 O     0.39393   -0.87181    0.21055
 22 O    -0.39393   -0.87181    0.21055
 23 O    -0.00000    0.25996    0.24221
 24 O     0.00000   -0.01040    2.24718
 25 Ti   -0.00000    0.02287   -3.67199
 26 Ti   -0.00000    0.00545    2.98621
 27 O    -2.48237   -0.00090   -0.93884
 28 O     2.48237   -0.00090   -0.93884
 29 O     0.00000   -0.00941    1.37822
 30 O     0.00000   -0.00872   -1.50527
 31 Ti    0.00000   -0.03600    1.96606
 32 Ti   -0.00000    0.18520   -1.69114
 33 O    -0.90217   -0.00990    0.22964
 34 O     0.90217   -0.00990    0.22964
 35 O     0.00000   -0.00636   -0.72654
 36 O    -0.00000    0.03637    0.23626
 37 Ti    0.00000   -0.45449    0.03420
 38 Ti    0.00000   -0.10742   -0.60974
 39 O    -0.10397    0.09222    0.04570
 40 O     0.10397    0.09222    0.04570
 41 O    -0.00000    0.14766    0.45867
 42 O    -0.00000    0.12365    0.58954
 43 Ti    0.00000   -0.50699   -0.92789
 44 Ti    0.00000   -0.94257   -2.72257
 45 O    -0.22920    2.12703    0.89986
 46 O     0.22920    2.12703    0.89986
 47 O    -0.00000    0.34508    0.87627
 48 O    -0.00000    0.00527    2.24198
 49 Ti   -0.00000    0.02567   -3.62244
 50 Ti    0.00000   -0.00183    2.99133
 51 O    -2.48672   -0.00240   -0.94104
 52 O     2.48672   -0.00240   -0.94104
 53 O    -0.00000    0.01697    1.30263
 54 O    -0.00000    0.00057   -1.51039
 55 Ti   -0.00000    0.01390    1.93866
 56 Ti    0.00000   -0.19297   -1.57776
 57 O    -0.83389   -0.02674    0.12943
 58 O     0.83389   -0.02674    0.12943
 59 O    -0.00000    0.07164   -0.72078
 60 O     0.00000   -0.05548    0.25706
 61 Ti   -0.00000    0.01455   -0.54543
 62 Ti   -0.00000    0.11172   -0.63565
 63 O    -0.00198    0.02362    0.16407
 64 O     0.00198    0.02362    0.16407
 65 O     0.00000   -0.14210    0.62586
 66 O     0.00000   -0.35383    0.66440
 67 Ti   -0.00000    0.35513   -0.91877
 68 Ti   -0.00000    2.47853   -1.12442
 69 O    -0.47239   -1.49716    1.07855
 70 O     0.47239   -1.49716    1.07855
 71 O     0.00000   -0.61359    0.41860
 72 N    -0.00000    2.28603    1.11621
 73 N     0.00000   -4.88008   -1.16735
 74 O    -0.00000    2.73991    0.13695

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.312052   25.391718    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.424510   25.255789    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.523300   24.741347    ( 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  09:58:13  -1.46   +inf  -610.326452    3      1      
iter:   2  09:59:57  -2.07  -2.82  -610.266867    3      1      
iter:   3  10:01:42  -2.42  -2.87  -610.239380    3      1      
iter:   4  10:03:27  -1.56  -2.95  -610.075819    3      1      
iter:   5  10:05:11  -2.31  -2.76  -610.124210    4      1      
iter:   6  10:06:54  -2.76  -3.09  -610.131145    2      1      
iter:   7  10:08:36  -2.53  -3.09  -610.105278    4      1      
iter:   8  10:10:19  -2.30  -3.23  -610.094271    3      1      
iter:   9  10:12:01  -3.21  -3.35  -610.074091    4      1      
iter:  10  10:13:42  -3.79  -3.42  -610.077218    3      1      
iter:  11  10:15:24  -3.97  -3.47  -610.079636    3      1      
iter:  12  10:17:07  -3.84  -3.56  -610.074628    3      1      
iter:  13  10:18:50  -3.93  -3.64  -610.072428    3      1      
iter:  14  10:20:31  -4.41  -3.76  -610.071509    3      1      
iter:  15  10:22:13  -4.14  -3.82  -610.072343    3      1      
iter:  16  10:23:55  -4.20  -3.94  -610.071319    3      1      
iter:  17  10:25:39  -5.03  -3.96  -610.072128    3      1      
iter:  18  10:27:22  -5.06  -4.13  -610.071888    2      1      
iter:  19  10:29:05  -4.68  -4.19  -610.072011    2      1      
iter:  20  10:30:48  -5.24  -4.33  -610.071905    3      1      
iter:  21  10:32:31  -5.94  -4.48  -610.072005    2      1      
iter:  22  10:34:14  -6.17  -4.57  -610.072061    2      1      
iter:  23  10:35:57  -6.60  -4.71  -610.072113    2      1      
iter:  24  10:37:39  -6.31  -4.77  -610.072019    2      1      
iter:  25  10:39:21  -6.92  -4.82  -610.072028    2      1      
iter:  26  10:40:58  -6.76  -4.91  -610.072026    2      1      
iter:  27  10:42:36  -7.02  -5.03  -610.072034    2      1      
iter:  28  10:44:12  -7.38  -5.16  -610.072041    2      1      
iter:  29  10:45:45  -7.34  -5.35  -610.072041    2      1      
iter:  30  10:47:14  -7.83  -5.43  -610.072028    1      1      

Converged after 30 iterations.

Dipole moment: (-53.287200, -64.444025, 1.180789) |e|*Ang

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

Kinetic:       +657.089293
Potential:     -809.516999
External:        +0.000000
XC:            -488.295997
Entropy (-ST):   -0.382508
Local:          +30.842930
--------------------------
Free energy:   -610.263282
Extrapolated:  -610.072028

Fermi level: -5.43994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.84918    0.21857
  0   297     -5.42703    0.10395
  0   298     -5.31473    0.04941
  0   299     -5.27818    0.03679

  1   296     -5.87661    0.43887
  1   297     -5.47526    0.26107
  1   298     -5.30733    0.09325
  1   299     -5.28994    0.08108



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25697
  1 Ti    0.00000   -0.04970   -3.65619
  2 Ti    0.00000   -0.00358    2.98778
  3 O    -2.48536    0.00355   -0.94031
  4 O     2.48536    0.00355   -0.94031
  5 O    -0.00000    0.00226    1.45252
  6 O    -0.00000    0.01295   -1.51050
  7 Ti   -0.00000    0.02172    1.96067
  8 Ti   -0.00000    0.00061   -1.44833
  9 O    -0.84893    0.06541    0.17838
 10 O     0.84893    0.06541    0.17838
 11 O     0.00000   -0.01233   -0.83718
 12 O     0.00000   -0.08047    0.12149
 13 Ti   -0.00000    0.46781   -0.00521
 14 Ti   -0.00000    0.05540   -0.61001
 15 O    -0.04191   -0.10503    0.06150
 16 O     0.04191   -0.10503    0.06150
 17 O     0.00000   -0.08603   -1.33550
 18 O    -0.00000    0.02578    0.73631
 19 Ti   -0.00000    0.27667   -0.82892
 20 Ru    0.00000   -0.84822    0.09827
 21 O     0.39547   -0.87751    0.21696
 22 O    -0.39547   -0.87751    0.21696
 23 O    -0.00000    0.24748    0.24227
 24 O     0.00000   -0.01042    2.24700
 25 Ti   -0.00000    0.02289   -3.67167
 26 Ti   -0.00000    0.00547    2.98826
 27 O    -2.48277   -0.00091   -0.93871
 28 O     2.48277   -0.00091   -0.93871
 29 O     0.00000   -0.00940    1.37812
 30 O     0.00000   -0.00872   -1.50534
 31 Ti    0.00000   -0.03593    1.96640
 32 Ti   -0.00000    0.18521   -1.69068
 33 O    -0.90229   -0.00989    0.22984
 34 O     0.90229   -0.00989    0.22984
 35 O     0.00000   -0.00631   -0.72653
 36 O    -0.00000    0.03664    0.23632
 37 Ti    0.00000   -0.45548    0.03549
 38 Ti    0.00000   -0.10797   -0.60887
 39 O    -0.10401    0.09207    0.04594
 40 O     0.10401    0.09207    0.04594
 41 O    -0.00000    0.14831    0.45852
 42 O    -0.00000    0.12574    0.58909
 43 Ti    0.00000   -0.50370   -0.92233
 44 Ti    0.00000   -0.97203   -2.70317
 45 O    -0.22848    2.12558    0.88534
 46 O     0.22848    2.12558    0.88534
 47 O    -0.00000    0.35296    0.86989
 48 O    -0.00000    0.00528    2.24178
 49 Ti   -0.00000    0.02566   -3.62211
 50 Ti    0.00000   -0.00184    2.99338
 51 O    -2.48714   -0.00240   -0.94090
 52 O     2.48714   -0.00240   -0.94090
 53 O    -0.00000    0.01697    1.30253
 54 O    -0.00000    0.00058   -1.51045
 55 Ti   -0.00000    0.01381    1.93898
 56 Ti    0.00000   -0.19300   -1.57736
 57 O    -0.83401   -0.02675    0.12963
 58 O     0.83401   -0.02675    0.12963
 59 O    -0.00000    0.07164   -0.72055
 60 O     0.00000   -0.05567    0.25738
 61 Ti   -0.00000    0.01362   -0.54572
 62 Ti   -0.00000    0.11174   -0.63670
 63 O    -0.00189    0.02408    0.16434
 64 O     0.00189    0.02408    0.16434
 65 O     0.00000   -0.14184    0.62764
 66 O     0.00000   -0.35421    0.66663
 67 Ti   -0.00000    0.33885   -0.92438
 68 Ti   -0.00000    2.47669   -1.13623
 69 O    -0.47156   -1.49407    1.07912
 70 O     0.47156   -1.49407    1.07912
 71 O     0.00000   -0.60907    0.43364
 72 N     0.00000   -2.02210    1.45026
 73 N    -0.00000    2.15606   -2.65970
 74 O     0.00000   -0.05586    1.26577

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.307416   25.404368    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.419529   25.235915    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.531046   24.748022    ( 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  10:55:07  -2.38   +inf  -610.126854    3      1      
iter:   2  10:56:52  -2.94  -3.29  -610.149563    4      1      
iter:   3  10:58:37  -3.29  -3.40  -610.144255    3      1      
iter:   4  11:00:22  -3.57  -3.58  -610.144541    3      1      
iter:   5  11:02:07  -3.75  -3.65  -610.143406    3      1      
iter:   6  11:03:52  -3.89  -3.81  -610.142991    3      1      
iter:   7  11:05:38  -4.02  -4.02  -610.143075    3      1      
iter:   8  11:07:23  -4.33  -4.04  -610.142257    3      1      
iter:   9  11:09:08  -4.78  -4.07  -610.141833    2      1      
iter:  10  11:10:53  -5.11  -4.25  -610.142451    3      1      
iter:  11  11:12:38  -5.36  -4.25  -610.142441    2      1      
iter:  12  11:14:23  -5.39  -4.37  -610.142612    2      1      
iter:  13  11:16:10  -5.83  -4.51  -610.142419    2      1      
iter:  14  11:17:56  -6.24  -4.61  -610.142373    2      1      
iter:  15  11:19:42  -6.43  -4.72  -610.142458    2      1      
iter:  16  11:21:27  -6.44  -4.74  -610.142392    2      1      
iter:  17  11:23:12  -6.62  -4.83  -610.142505    2      1      
iter:  18  11:24:59  -6.76  -5.02  -610.142373    2      1      
iter:  19  11:26:38  -7.00  -5.14  -610.142358    2      1      
iter:  20  11:28:16  -7.23  -5.23  -610.142375    2      1      
iter:  21  11:29:54  -7.57  -5.35  -610.142394    2      1      

Converged after 21 iterations.

Dipole moment: (-53.287181, -64.561444, 1.172603) |e|*Ang

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

Kinetic:       +656.170247
Potential:     -808.834652
External:        +0.000000
XC:            -488.130384
Entropy (-ST):   -0.382496
Local:          +30.843643
--------------------------
Free energy:   -610.333642
Extrapolated:  -610.142394

Fermi level: -5.44769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.85678    0.21857
  0   297     -5.43497    0.10406
  0   298     -5.32262    0.04946
  0   299     -5.28536    0.03661

  1   296     -5.88419    0.43886
  1   297     -5.48297    0.26102
  1   298     -5.31520    0.09334
  1   299     -5.29761    0.08103



Forces in eV/Ang:
  0 O    -0.00000    0.00622    2.25644
  1 Ti    0.00000   -0.04971   -3.65675
  2 Ti    0.00000   -0.00357    2.98635
  3 O    -2.48534    0.00354   -0.94113
  4 O     2.48534    0.00354   -0.94113
  5 O    -0.00000    0.00226    1.45258
  6 O    -0.00000    0.01296   -1.51050
  7 Ti   -0.00000    0.02177    1.96096
  8 Ti   -0.00000    0.00060   -1.44814
  9 O    -0.84874    0.06542    0.17822
 10 O     0.84874    0.06542    0.17822
 11 O     0.00000   -0.01234   -0.83743
 12 O     0.00000   -0.08046    0.12131
 13 Ti   -0.00000    0.46801   -0.00482
 14 Ti   -0.00000    0.05537   -0.61015
 15 O    -0.04218   -0.10509    0.06122
 16 O     0.04218   -0.10509    0.06122
 17 O     0.00000   -0.08573   -1.33727
 18 O    -0.00000    0.02572    0.73642
 19 Ti   -0.00000    0.27564   -0.83079
 20 Ru    0.00000   -0.84911    0.09275
 21 O     0.39583   -0.87773    0.21735
 22 O    -0.39583   -0.87773    0.21735
 23 O    -0.00000    0.24752    0.24152
 24 O     0.00000   -0.01040    2.24635
 25 Ti   -0.00000    0.02290   -3.67224
 26 Ti   -0.00000    0.00546    2.98682
 27 O    -2.48275   -0.00090   -0.93953
 28 O     2.48275   -0.00090   -0.93953
 29 O     0.00000   -0.00939    1.37820
 30 O     0.00000   -0.00871   -1.50536
 31 Ti    0.00000   -0.03599    1.96667
 32 Ti   -0.00000    0.18515   -1.69055
 33 O    -0.90212   -0.00991    0.22968
 34 O     0.90212   -0.00991    0.22968
 35 O     0.00000   -0.00632   -0.72684
 36 O    -0.00000    0.03665    0.23609
 37 Ti    0.00000   -0.45567    0.03591
 38 Ti    0.00000   -0.10808   -0.60882
 39 O    -0.10418    0.09218    0.04572
 40 O     0.10418    0.09218    0.04572
 41 O    -0.00000    0.14865    0.45821
 42 O    -0.00000    0.12585    0.58903
 43 Ti    0.00000   -0.50312   -0.92451
 44 Ti    0.00000   -0.97202   -2.70480
 45 O    -0.22690    2.12532    0.88515
 46 O     0.22690    2.12532    0.88515
 47 O    -0.00000    0.35327    0.86997
 48 O    -0.00000    0.00527    2.24118
 49 Ti   -0.00000    0.02566   -3.62269
 50 Ti    0.00000   -0.00183    2.99194
 51 O    -2.48709   -0.00240   -0.94172
 52 O     2.48709   -0.00240   -0.94172
 53 O    -0.00000    0.01697    1.30260
 54 O    -0.00000    0.00058   -1.51048
 55 Ti   -0.00000    0.01381    1.93920
 56 Ti    0.00000   -0.19294   -1.57724
 57 O    -0.83382   -0.02673    0.12944
 58 O     0.83382   -0.02673    0.12944
 59 O    -0.00000    0.07165   -0.72082
 60 O     0.00000   -0.05562    0.25701
 61 Ti   -0.00000    0.01357   -0.54536
 62 Ti   -0.00000    0.11191   -0.63676
 63 O    -0.00194    0.02402    0.16432
 64 O     0.00194    0.02402    0.16432
 65 O     0.00000   -0.14217    0.62722
 66 O     0.00000   -0.35424    0.66667
 67 Ti   -0.00000    0.33932   -0.92502
 68 Ti   -0.00000    2.47639   -1.13632
 69 O    -0.47147   -1.49386    1.07948
 70 O     0.47147   -1.49386    1.07948
 71 O     0.00000   -0.60929    0.43255
 72 N     0.00000   -1.38100    1.14324
 73 N    -0.00000    1.78010   -2.25269
 74 O     0.00000   -0.33889    1.16664

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.305378   25.415155    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.414477   25.218312    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.536822   24.754493    ( 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  -2.53   +inf  -610.179456    3      1      
iter:   2  11:43:54  -3.09  -3.55  -610.190256    3      1      
iter:   3  11:45:38  -3.43  -3.66  -610.189291    2      1      
iter:   4  11:47:22  -3.72  -3.79  -610.190041    2      1      
iter:   5  11:49:05  -3.94  -3.85  -610.189899    3      1      
iter:   6  11:50:49  -4.01  -3.95  -610.189638    3      1      
iter:   7  11:52:33  -4.34  -4.08  -610.190298    2      1      
iter:   8  11:54:18  -4.67  -4.17  -610.190309    3      1      
iter:   9  11:56:02  -5.00  -4.27  -610.189826    2      1      
iter:  10  11:57:45  -5.33  -4.45  -610.189586    2      1      
iter:  11  11:59:29  -5.63  -4.57  -610.189884    2      1      
iter:  12  12:01:13  -5.84  -4.59  -610.190098    2      1      
iter:  13  12:02:59  -6.05  -4.77  -610.189984    2      1      
iter:  14  12:04:44  -6.38  -4.78  -610.189813    2      1      
iter:  15  12:06:28  -6.44  -4.99  -610.189891    2      1      
iter:  16  12:08:13  -6.88  -5.11  -610.189878    2      1      
iter:  17  12:09:51  -7.22  -5.20  -610.189935    2      1      
iter:  18  12:11:29  -7.42  -5.28  -610.189865    1      1      

Converged after 18 iterations.

Dipole moment: (-53.287179, -64.612816, 1.167014) |e|*Ang

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

Kinetic:       +655.708720
Potential:     -808.499915
External:        +0.000000
XC:            -488.050925
Entropy (-ST):   -0.382527
Local:          +30.843518
--------------------------
Free energy:   -610.381128
Extrapolated:  -610.189865

Fermi level: -5.45316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.86194    0.21856
  0   297     -5.44064    0.10416
  0   298     -5.32825    0.04952
  0   299     -5.29031    0.03645

  1   296     -5.88936    0.43885
  1   297     -5.48842    0.26100
  1   298     -5.32080    0.09343
  1   299     -5.30299    0.08096



Forces in eV/Ang:
  0 O    -0.00000    0.00622    2.25675
  1 Ti    0.00000   -0.04971   -3.65670
  2 Ti    0.00000   -0.00357    2.98632
  3 O    -2.48529    0.00355   -0.94102
  4 O     2.48529    0.00355   -0.94102
  5 O    -0.00000    0.00226    1.45244
  6 O    -0.00000    0.01295   -1.51056
  7 Ti   -0.00000    0.02174    1.96044
  8 Ti   -0.00000    0.00060   -1.44863
  9 O    -0.84872    0.06543    0.17814
 10 O     0.84872    0.06543    0.17814
 11 O     0.00000   -0.01234   -0.83731
 12 O     0.00000   -0.08046    0.12135
 13 Ti   -0.00000    0.46789   -0.00528
 14 Ti   -0.00000    0.05544   -0.61089
 15 O    -0.04230   -0.10515    0.06127
 16 O     0.04230   -0.10515    0.06127
 17 O     0.00000   -0.08547   -1.33763
 18 O    -0.00000    0.02561    0.73713
 19 Ti   -0.00000    0.27495   -0.83195
 20 Ru    0.00000   -0.84884    0.08856
 21 O     0.39610   -0.87760    0.21774
 22 O    -0.39610   -0.87760    0.21774
 23 O    -0.00000    0.24751    0.24330
 24 O     0.00000   -0.01041    2.24670
 25 Ti   -0.00000    0.02289   -3.67218
 26 Ti   -0.00000    0.00545    2.98679
 27 O    -2.48271   -0.00091   -0.93943
 28 O     2.48271   -0.00091   -0.93943
 29 O     0.00000   -0.00940    1.37802
 30 O     0.00000   -0.00872   -1.50541
 31 Ti    0.00000   -0.03596    1.96616
 32 Ti   -0.00000    0.18519   -1.69097
 33 O    -0.90210   -0.00993    0.22960
 34 O     0.90210   -0.00993    0.22960
 35 O     0.00000   -0.00631   -0.72669
 36 O    -0.00000    0.03667    0.23618
 37 Ti    0.00000   -0.45566    0.03540
 38 Ti    0.00000   -0.10809   -0.60954
 39 O    -0.10435    0.09222    0.04575
 40 O     0.10435    0.09222    0.04575
 41 O    -0.00000    0.14873    0.45821
 42 O    -0.00000    0.12573    0.58961
 43 Ti    0.00000   -0.50238   -0.92588
 44 Ti    0.00000   -0.97329   -2.70449
 45 O    -0.22633    2.12493    0.88510
 46 O     0.22633    2.12493    0.88510
 47 O    -0.00000    0.35305    0.87018
 48 O    -0.00000    0.00527    2.24151
 49 Ti   -0.00000    0.02567   -3.62262
 50 Ti    0.00000   -0.00183    2.99191
 51 O    -2.48705   -0.00240   -0.94162
 52 O     2.48705   -0.00240   -0.94162
 53 O    -0.00000    0.01698    1.30244
 54 O    -0.00000    0.00059   -1.51053
 55 Ti   -0.00000    0.01382    1.93874
 56 Ti    0.00000   -0.19298   -1.57767
 57 O    -0.83382   -0.02671    0.12938
 58 O     0.83382   -0.02671    0.12938
 59 O    -0.00000    0.07165   -0.72067
 60 O     0.00000   -0.05563    0.25711
 61 Ti   -0.00000    0.01366   -0.54595
 62 Ti   -0.00000    0.11187   -0.63755
 63 O    -0.00203    0.02404    0.16433
 64 O     0.00203    0.02404    0.16433
 65 O     0.00000   -0.14215    0.62768
 66 O     0.00000   -0.35423    0.66725
 67 Ti   -0.00000    0.33922   -0.92576
 68 Ti   -0.00000    2.47621   -1.13709
 69 O    -0.47128   -1.49390    1.07910
 70 O     0.47128   -1.49390    1.07910
 71 O     0.00000   -0.60892    0.43259
 72 N     0.00000   -1.12544    0.96657
 73 N    -0.00000    1.76312   -1.99870
 74 O     0.00000   -0.52082    1.08044

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.304290   25.425029    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.409711   25.202059    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.541817   24.760504    ( 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  12:31:24  -2.60   +inf  -610.215057    2      1      
iter:   2  12:33:08  -3.16  -3.61  -610.223874    3      1      
iter:   3  12:34:51  -3.50  -3.74  -610.223393    2      1      
iter:   4  12:36:34  -3.78  -3.85  -610.224154    2      1      
iter:   5  12:38:17  -4.01  -3.91  -610.224011    3      1      
iter:   6  12:40:00  -4.09  -4.00  -610.223848    3      1      
iter:   7  12:41:43  -4.45  -4.12  -610.224555    2      1      
iter:   8  12:43:26  -4.76  -4.19  -610.224542    3      1      
iter:   9  12:45:09  -5.06  -4.35  -610.224140    2      1      
iter:  10  12:46:53  -5.39  -4.46  -610.223780    2      1      
iter:  11  12:48:37  -5.69  -4.62  -610.224051    2      1      
iter:  12  12:50:20  -5.93  -4.67  -610.224300    2      1      
iter:  13  12:52:03  -6.10  -4.82  -610.224185    2      1      
iter:  14  12:53:46  -6.49  -4.87  -610.224080    2      1      
iter:  15  12:55:29  -6.62  -5.03  -610.224135    2      1      
iter:  16  12:57:08  -6.97  -5.22  -610.224116    2      1      
iter:  17  12:58:43  -7.29  -5.30  -610.224161    2      1      
iter:  18  13:00:20  -7.61  -5.41  -610.224109    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287185, -64.640086, 1.161921) |e|*Ang

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

Kinetic:       +655.334362
Potential:     -808.229205
External:        +0.000000
XC:            -487.982695
Entropy (-ST):   -0.382511
Local:          +30.844684
--------------------------
Free energy:   -610.415364
Extrapolated:  -610.224109

Fermi level: -5.45800

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.86662    0.21855
  0   297     -5.44564    0.10425
  0   298     -5.33325    0.04958
  0   299     -5.29465    0.03630

  1   296     -5.89406    0.43884
  1   297     -5.49324    0.26097
  1   298     -5.32579    0.09354
  1   299     -5.30768    0.08087



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25713
  1 Ti    0.00000   -0.04970   -3.65644
  2 Ti    0.00000   -0.00357    2.98634
  3 O    -2.48532    0.00355   -0.94073
  4 O     2.48532    0.00355   -0.94073
  5 O    -0.00000    0.00226    1.45274
  6 O    -0.00000    0.01295   -1.51035
  7 Ti   -0.00000    0.02173    1.96019
  8 Ti   -0.00000    0.00060   -1.44904
  9 O    -0.84873    0.06542    0.17817
 10 O     0.84873    0.06542    0.17817
 11 O     0.00000   -0.01234   -0.83724
 12 O     0.00000   -0.08047    0.12138
 13 Ti   -0.00000    0.46781   -0.00556
 14 Ti   -0.00000    0.05547   -0.61122
 15 O    -0.04238   -0.10520    0.06118
 16 O     0.04238   -0.10520    0.06118
 17 O     0.00000   -0.08526   -1.33844
 18 O    -0.00000    0.02554    0.73727
 19 Ti   -0.00000    0.27416   -0.83369
 20 Ru    0.00000   -0.84810    0.08582
 21 O     0.39628   -0.87764    0.21794
 22 O    -0.39628   -0.87764    0.21794
 23 O    -0.00000    0.24751    0.24413
 24 O     0.00000   -0.01041    2.24709
 25 Ti   -0.00000    0.02289   -3.67192
 26 Ti   -0.00000    0.00545    2.98681
 27 O    -2.48274   -0.00091   -0.93914
 28 O     2.48274   -0.00091   -0.93914
 29 O     0.00000   -0.00940    1.37833
 30 O     0.00000   -0.00872   -1.50521
 31 Ti    0.00000   -0.03596    1.96591
 32 Ti   -0.00000    0.18519   -1.69138
 33 O    -0.90211   -0.00992    0.22962
 34 O     0.90211   -0.00992    0.22962
 35 O     0.00000   -0.00630   -0.72662
 36 O    -0.00000    0.03667    0.23629
 37 Ti    0.00000   -0.45553    0.03519
 38 Ti    0.00000   -0.10812   -0.60981
 39 O    -0.10443    0.09228    0.04566
 40 O     0.10443    0.09228    0.04566
 41 O    -0.00000    0.14881    0.45834
 42 O    -0.00000    0.12572    0.58976
 43 Ti    0.00000   -0.50137   -0.92738
 44 Ti    0.00000   -0.97533   -2.70335
 45 O    -0.22607    2.12476    0.88491
 46 O     0.22607    2.12476    0.88491
 47 O    -0.00000    0.35292    0.87000
 48 O    -0.00000    0.00527    2.24191
 49 Ti   -0.00000    0.02567   -3.62236
 50 Ti    0.00000   -0.00183    2.99193
 51 O    -2.48708   -0.00240   -0.94133
 52 O     2.48708   -0.00240   -0.94133
 53 O    -0.00000    0.01698    1.30273
 54 O    -0.00000    0.00058   -1.51033
 55 Ti   -0.00000    0.01382    1.93849
 56 Ti    0.00000   -0.19299   -1.57807
 57 O    -0.83383   -0.02672    0.12941
 58 O     0.83383   -0.02672    0.12941
 59 O    -0.00000    0.07164   -0.72059
 60 O     0.00000   -0.05562    0.25718
 61 Ti   -0.00000    0.01355   -0.54612
 62 Ti   -0.00000    0.11187   -0.63790
 63 O    -0.00202    0.02405    0.16427
 64 O     0.00202    0.02405    0.16427
 65 O     0.00000   -0.14224    0.62777
 66 O     0.00000   -0.35425    0.66733
 67 Ti   -0.00000    0.33891   -0.92675
 68 Ti   -0.00000    2.47596   -1.13802
 69 O    -0.47127   -1.49410    1.07865
 70 O     0.47127   -1.49410    1.07865
 71 O     0.00000   -0.60855    0.43244
 72 N     0.00000   -0.96045    0.78930
 73 N    -0.00000    1.74519   -1.64218
 74 O     0.00000   -0.72310    0.97321

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.303148   25.434718    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.405113   25.186278    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.546670   24.766392    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:09:20  -2.61   +inf  -610.238433    3      1      
iter:   2  13:11:05  -3.17  -3.50  -610.251284    3      1      
iter:   3  13:12:50  -3.50  -3.61  -610.249190    2      1      
iter:   4  13:14:34  -3.78  -3.78  -610.249866    3      1      
iter:   5  13:16:17  -3.97  -3.85  -610.249651    3      1      
iter:   6  13:18:00  -4.10  -3.98  -610.249324    3      1      
iter:   7  13:19:42  -4.33  -4.09  -610.249775    3      1      
iter:   8  13:21:25  -4.75  -4.16  -610.249816    2      1      
iter:   9  13:23:09  -5.06  -4.23  -610.249347    3      1      
iter:  10  13:24:53  -5.41  -4.48  -610.249590    2      1      
iter:  11  13:26:37  -5.67  -4.60  -610.249741    2      1      
iter:  12  13:28:20  -5.92  -4.67  -610.249588    2      1      
iter:  13  13:30:03  -6.26  -4.73  -610.249539    2      1      
iter:  14  13:31:46  -6.46  -4.81  -610.249511    2      1      
iter:  15  13:33:30  -6.46  -4.97  -610.249546    2      1      
iter:  16  13:35:14  -6.90  -5.03  -610.249532    2      1      
iter:  17  13:36:56  -7.00  -5.18  -610.249499    2      1      
iter:  18  13:38:39  -7.43  -5.26  -610.249531    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287174, -64.669755, 1.157069) |e|*Ang

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

Kinetic:       +654.855280
Potential:     -807.873758
External:        +0.000000
XC:            -487.885485
Entropy (-ST):   -0.382444
Local:          +30.845654
--------------------------
Free energy:   -610.440754
Extrapolated:  -610.249531

Fermi level: -5.46267

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.87111    0.21854
  0   297     -5.45048    0.10434
  0   298     -5.33809    0.04965
  0   299     -5.29879    0.03614

  1   296     -5.89855    0.43883
  1   297     -5.49793    0.26100
  1   298     -5.33063    0.09366
  1   299     -5.31209    0.08069



Forces in eV/Ang:
  0 O    -0.00000    0.00622    2.25745
  1 Ti    0.00000   -0.04970   -3.65609
  2 Ti    0.00000   -0.00358    2.98657
  3 O    -2.48536    0.00355   -0.94046
  4 O     2.48536    0.00355   -0.94046
  5 O    -0.00000    0.00226    1.45302
  6 O    -0.00000    0.01295   -1.51032
  7 Ti   -0.00000    0.02168    1.95998
  8 Ti   -0.00000    0.00061   -1.44898
  9 O    -0.84874    0.06542    0.17817
 10 O     0.84874    0.06542    0.17817
 11 O     0.00000   -0.01234   -0.83716
 12 O     0.00000   -0.08044    0.12142
 13 Ti   -0.00000    0.46755   -0.00636
 14 Ti   -0.00000    0.05559   -0.61227
 15 O    -0.04242   -0.10528    0.06104
 16 O     0.04242   -0.10528    0.06104
 17 O     0.00000   -0.08504   -1.34021
 18 O    -0.00000    0.02549    0.73725
 19 Ti   -0.00000    0.27375   -0.83438
 20 Ru    0.00000   -0.84717    0.08472
 21 O     0.39688   -0.87828    0.21798
 22 O    -0.39688   -0.87828    0.21798
 23 O    -0.00000    0.24752    0.24492
 24 O     0.00000   -0.01041    2.24744
 25 Ti   -0.00000    0.02288   -3.67157
 26 Ti   -0.00000    0.00545    2.98705
 27 O    -2.48277   -0.00091   -0.93886
 28 O     2.48277   -0.00091   -0.93886
 29 O     0.00000   -0.00941    1.37860
 30 O     0.00000   -0.00873   -1.50516
 31 Ti    0.00000   -0.03589    1.96574
 32 Ti   -0.00000    0.18527   -1.69120
 33 O    -0.90212   -0.00992    0.22964
 34 O     0.90212   -0.00992    0.22964
 35 O     0.00000   -0.00629   -0.72654
 36 O    -0.00000    0.03669    0.23638
 37 Ti    0.00000   -0.45543    0.03429
 38 Ti    0.00000   -0.10807   -0.61078
 39 O    -0.10451    0.09236    0.04555
 40 O     0.10451    0.09236    0.04555
 41 O    -0.00000    0.14891    0.45832
 42 O    -0.00000    0.12578    0.58975
 43 Ti    0.00000   -0.50048   -0.92795
 44 Ti    0.00000   -0.97689   -2.70004
 45 O    -0.22546    2.12496    0.88470
 46 O     0.22546    2.12496    0.88470
 47 O    -0.00000    0.35282    0.86986
 48 O    -0.00000    0.00528    2.24225
 49 Ti   -0.00000    0.02567   -3.62199
 50 Ti    0.00000   -0.00183    2.99218
 51 O    -2.48713   -0.00240   -0.94105
 52 O     2.48713   -0.00240   -0.94105
 53 O    -0.00000    0.01698    1.30301
 54 O    -0.00000    0.00060   -1.51028
 55 Ti   -0.00000    0.01381    1.93840
 56 Ti    0.00000   -0.19308   -1.57792
 57 O    -0.83386   -0.02671    0.12946
 58 O     0.83386   -0.02671    0.12946
 59 O    -0.00000    0.07162   -0.72052
 60 O     0.00000   -0.05564    0.25729
 61 Ti   -0.00000    0.01370   -0.54704
 62 Ti   -0.00000    0.11171   -0.63895
 63 O    -0.00205    0.02405    0.16423
 64 O     0.00205    0.02405    0.16423
 65 O     0.00000   -0.14231    0.62781
 66 O     0.00000   -0.35439    0.66721
 67 Ti   -0.00000    0.33841   -0.92710
 68 Ti   -0.00000    2.47537   -1.13851
 69 O    -0.47139   -1.49421    1.07858
 70 O     0.47139   -1.49421    1.07858
 71 O     0.00000   -0.60819    0.43235
 72 N     0.00000   -0.67515    0.56859
 73 N    -0.00000    1.65909   -1.36073
 74 O     0.00000   -0.95658    0.85604

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.303211   25.443982    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.399930   25.169781    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.551220   24.772131    ( 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  13:55:48  -2.59   +inf  -610.255738    2      1      
iter:   2  13:57:35  -3.14  -3.51  -610.269174    3      1      
iter:   3  13:59:21  -3.48  -3.59  -610.265779    2      1      
iter:   4  14:01:08  -3.76  -3.85  -610.266354    2      1      
iter:   5  14:02:55  -3.96  -3.90  -610.266251    3      1      
iter:   6  14:04:42  -4.10  -4.05  -610.265949    3      1      
iter:   7  14:06:29  -4.47  -4.07  -610.266561    2      1      
iter:   8  14:08:15  -4.74  -4.21  -610.266227    2      1      
iter:   9  14:10:00  -5.08  -4.28  -610.266486    2      1      
iter:  10  14:11:46  -5.48  -4.35  -610.266117    2      1      
iter:  11  14:13:32  -5.90  -4.58  -610.266361    2      1      
iter:  12  14:15:18  -6.11  -4.62  -610.266440    2      1      
iter:  13  14:17:04  -6.39  -4.72  -610.266355    2      1      
iter:  14  14:18:50  -6.24  -4.76  -610.266163    3      1      
iter:  15  14:20:36  -6.58  -5.12  -610.266320    2      1      
iter:  16  14:22:19  -6.78  -5.14  -610.266269    2      1      
iter:  17  14:24:01  -7.46  -5.24  -610.266288    2      1      

Converged after 17 iterations.

Dipole moment: (-53.287185, -64.669014, 1.152539) |e|*Ang

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

Kinetic:       +654.521871
Potential:     -807.626978
External:        +0.000000
XC:            -487.815393
Entropy (-ST):   -0.382415
Local:          +30.845419
--------------------------
Free energy:   -610.457496
Extrapolated:  -610.266288

Fermi level: -5.46677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.87523    0.21854
  0   297     -5.45474    0.10443
  0   298     -5.34229    0.04969
  0   299     -5.30248    0.03602

  1   296     -5.90267    0.43883
  1   297     -5.50200    0.26097
  1   298     -5.33479    0.09371
  1   299     -5.31612    0.08065



Forces in eV/Ang:
  0 O    -0.00000    0.00622    2.25756
  1 Ti    0.00000   -0.04970   -3.65626
  2 Ti    0.00000   -0.00357    2.98655
  3 O    -2.48532    0.00355   -0.94043
  4 O     2.48532    0.00355   -0.94043
  5 O    -0.00000    0.00227    1.45312
  6 O    -0.00000    0.01296   -1.51023
  7 Ti   -0.00000    0.02173    1.96026
  8 Ti   -0.00000    0.00061   -1.44898
  9 O    -0.84876    0.06542    0.17830
 10 O     0.84876    0.06542    0.17830
 11 O     0.00000   -0.01234   -0.83699
 12 O     0.00000   -0.08042    0.12163
 13 Ti   -0.00000    0.46814   -0.00576
 14 Ti   -0.00000    0.05551   -0.61218
 15 O    -0.04243   -0.10524    0.06119
 16 O     0.04243   -0.10524    0.06119
 17 O     0.00000   -0.08519   -1.34026
 18 O    -0.00000    0.02528    0.73772
 19 Ti   -0.00000    0.27305   -0.83597
 20 Ru    0.00000   -0.84606    0.07962
 21 O     0.39695   -0.87820    0.21877
 22 O    -0.39695   -0.87820    0.21877
 23 O    -0.00000    0.24696    0.24577
 24 O     0.00000   -0.01041    2.24753
 25 Ti   -0.00000    0.02289   -3.67175
 26 Ti   -0.00000    0.00545    2.98703
 27 O    -2.48273   -0.00091   -0.93883
 28 O     2.48273   -0.00091   -0.93883
 29 O     0.00000   -0.00941    1.37873
 30 O     0.00000   -0.00872   -1.50510
 31 Ti    0.00000   -0.03594    1.96598
 32 Ti   -0.00000    0.18518   -1.69133
 33 O    -0.90214   -0.00992    0.22976
 34 O     0.90214   -0.00992    0.22976
 35 O     0.00000   -0.00631   -0.72639
 36 O    -0.00000    0.03670    0.23657
 37 Ti    0.00000   -0.45604    0.03485
 38 Ti    0.00000   -0.10824   -0.61078
 39 O    -0.10448    0.09229    0.04563
 40 O     0.10448    0.09229    0.04563
 41 O    -0.00000    0.14894    0.45846
 42 O    -0.00000    0.12576    0.59009
 43 Ti    0.00000   -0.49960   -0.92904
 44 Ti    0.00000   -0.98011   -2.69834
 45 O    -0.22521    2.12434    0.88424
 46 O     0.22521    2.12434    0.88424
 47 O    -0.00000    0.35288    0.86954
 48 O    -0.00000    0.00528    2.24234
 49 Ti   -0.00000    0.02566   -3.62220
 50 Ti    0.00000   -0.00183    2.99215
 51 O    -2.48709   -0.00240   -0.94102
 52 O     2.48709   -0.00240   -0.94102
 53 O    -0.00000    0.01698    1.30312
 54 O    -0.00000    0.00059   -1.51021
 55 Ti   -0.00000    0.01380    1.93856
 56 Ti    0.00000   -0.19299   -1.57803
 57 O    -0.83386   -0.02672    0.12954
 58 O     0.83386   -0.02672    0.12954
 59 O    -0.00000    0.07165   -0.72037
 60 O     0.00000   -0.05567    0.25738
 61 Ti   -0.00000    0.01366   -0.54683
 62 Ti   -0.00000    0.11198   -0.63892
 63 O    -0.00199    0.02407    0.16423
 64 O     0.00199    0.02407    0.16423
 65 O     0.00000   -0.14224    0.62816
 66 O     0.00000   -0.35429    0.66772
 67 Ti   -0.00000    0.33821   -0.92780
 68 Ti   -0.00000    2.47522   -1.13938
 69 O    -0.47134   -1.49416    1.07812
 70 O     0.47134   -1.49416    1.07812
 71 O     0.00000   -0.60781    0.43276
 72 N     0.00000   -0.50474    0.44584
 73 N    -0.00000    1.72408   -1.10335
 74 O     0.00000   -1.15634    0.76069

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.303187   25.453880    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.395646   25.152421    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.555318   24.777794    ( 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  -2.54   +inf  -610.265406    3      1      
iter:   2  14:45:45  -3.09  -3.42  -610.282126    3      1      
iter:   3  14:47:30  -3.43  -3.53  -610.278331    2      1      
iter:   4  14:49:15  -3.69  -3.74  -610.278896    3      1      
iter:   5  14:51:00  -3.85  -3.81  -610.278524    3      1      
iter:   6  14:52:43  -4.01  -3.97  -610.278121    3      1      
iter:   7  14:54:27  -4.24  -4.07  -610.278437    3      1      
iter:   8  14:56:10  -4.63  -4.14  -610.278516    2      1      
iter:   9  14:57:54  -5.02  -4.18  -610.278067    2      1      
iter:  10  14:59:37  -5.26  -4.44  -610.278495    2      1      
iter:  11  15:01:20  -5.43  -4.40  -610.278148    3      1      
iter:  12  15:03:03  -5.79  -4.54  -610.278258    2      1      
iter:  13  15:04:47  -6.09  -4.61  -610.278195    2      1      
iter:  14  15:06:30  -6.11  -4.72  -610.278209    3      1      
iter:  15  15:08:12  -6.50  -4.97  -610.278238    2      1      
iter:  16  15:09:52  -6.94  -5.02  -610.278219    2      1      
iter:  17  15:11:33  -7.04  -5.15  -610.278224    2      1      
iter:  18  15:13:13  -7.23  -5.22  -610.278176    2      1      
iter:  19  15:14:56  -7.20  -5.16  -610.278224    2      1      
iter:  20  15:16:39  -7.40  -5.24  -610.278206    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287225, -64.668855, 1.147416) |e|*Ang

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

Kinetic:       +654.003590
Potential:     -807.226503
External:        +0.000000
XC:            -487.706855
Entropy (-ST):   -0.382475
Local:          +30.842799
--------------------------
Free energy:   -610.469444
Extrapolated:  -610.278206

Fermi level: -5.47199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.88011    0.21853
  0   297     -5.46011    0.10452
  0   298     -5.34766    0.04975
  0   299     -5.30732    0.03590

  1   296     -5.90754    0.43881
  1   297     -5.50722    0.26097
  1   298     -5.34014    0.09381
  1   299     -5.32123    0.08057



Forces in eV/Ang:
  0 O    -0.00000    0.00622    2.25747
  1 Ti    0.00000   -0.04971   -3.65680
  2 Ti    0.00000   -0.00358    2.98555
  3 O    -2.48518    0.00355   -0.94036
  4 O     2.48518    0.00355   -0.94036
  5 O    -0.00000    0.00226    1.45327
  6 O    -0.00000    0.01295   -1.50994
  7 Ti   -0.00000    0.02178    1.95969
  8 Ti   -0.00000    0.00057   -1.44971
  9 O    -0.84873    0.06542    0.17829
 10 O     0.84873    0.06542    0.17829
 11 O     0.00000   -0.01234   -0.83688
 12 O     0.00000   -0.08039    0.12185
 13 Ti   -0.00000    0.46808   -0.00561
 14 Ti   -0.00000    0.05553   -0.61198
 15 O    -0.04253   -0.10528    0.06122
 16 O     0.04253   -0.10528    0.06122
 17 O     0.00000   -0.08502   -1.34165
 18 O    -0.00000    0.02532    0.73785
 19 Ti   -0.00000    0.27208   -0.83495
 20 Ru    0.00000   -0.84574    0.07851
 21 O     0.39654   -0.87765    0.22148
 22 O    -0.39654   -0.87765    0.22148
 23 O    -0.00000    0.24712    0.24815
 24 O     0.00000   -0.01040    2.24745
 25 Ti   -0.00000    0.02289   -3.67230
 26 Ti   -0.00000    0.00545    2.98600
 27 O    -2.48259   -0.00091   -0.93877
 28 O     2.48259   -0.00091   -0.93877
 29 O     0.00000   -0.00940    1.37889
 30 O     0.00000   -0.00872   -1.50480
 31 Ti    0.00000   -0.03603    1.96540
 32 Ti   -0.00000    0.18514   -1.69210
 33 O    -0.90209   -0.00991    0.22974
 34 O     0.90209   -0.00991    0.22974
 35 O     0.00000   -0.00628   -0.72625
 36 O    -0.00000    0.03669    0.23675
 37 Ti    0.00000   -0.45592    0.03513
 38 Ti    0.00000   -0.10824   -0.61041
 39 O    -0.10460    0.09235    0.04569
 40 O     0.10460    0.09235    0.04569
 41 O    -0.00000    0.14902    0.45876
 42 O    -0.00000    0.12582    0.59022
 43 Ti    0.00000   -0.49888   -0.92815
 44 Ti    0.00000   -0.98151   -2.69411
 45 O    -0.22548    2.12333    0.88645
 46 O     0.22548    2.12333    0.88645
 47 O    -0.00000    0.35237    0.87102
 48 O    -0.00000    0.00527    2.24224
 49 Ti   -0.00000    0.02567   -3.62276
 50 Ti    0.00000   -0.00182    2.99113
 51 O    -2.48694   -0.00240   -0.94096
 52 O     2.48694   -0.00240   -0.94096
 53 O    -0.00000    0.01699    1.30329
 54 O    -0.00000    0.00059   -1.50991
 55 Ti   -0.00000    0.01384    1.93796
 56 Ti    0.00000   -0.19292   -1.57879
 57 O    -0.83381   -0.02672    0.12951
 58 O     0.83381   -0.02672    0.12951
 59 O    -0.00000    0.07163   -0.72024
 60 O     0.00000   -0.05562    0.25756
 61 Ti   -0.00000    0.01350   -0.54646
 62 Ti   -0.00000    0.11197   -0.63858
 63 O    -0.00203    0.02407    0.16435
 64 O     0.00203    0.02407    0.16435
 65 O     0.00000   -0.14230    0.62782
 66 O     0.00000   -0.35426    0.66774
 67 Ti   -0.00000    0.33819   -0.92655
 68 Ti   -0.00000    2.47550   -1.13771
 69 O    -0.47136   -1.49389    1.07930
 70 O     0.47136   -1.49389    1.07930
 71 O     0.00000   -0.60715    0.43400
 72 N     0.00000   -0.19599    0.22521
 73 N    -0.00000    1.50248   -0.80415
 74 O     0.00000   -1.24983    0.64549

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.304158   25.463547    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.389331   25.134838    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.560158   24.783094    ( 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  -2.51   +inf  -610.265003    3      1      
iter:   2  15:26:55  -3.06  -3.44  -610.280282    3      1      
iter:   3  15:28:43  -3.39  -3.54  -610.277294    2      1      
iter:   4  15:30:36  -3.64  -3.72  -610.277966    3      1      
iter:   5  15:32:26  -3.79  -3.80  -610.277328    3      1      
iter:   6  15:34:16  -4.00  -4.00  -610.277040    3      1      
iter:   7  15:36:06  -4.35  -4.13  -610.277120    3      1      
iter:   8  15:37:58  -4.62  -4.16  -610.277520    3      1      
iter:   9  15:39:50  -5.08  -4.22  -610.276829    2      1      
iter:  10  15:41:41  -5.32  -4.33  -610.277234    2      1      
iter:  11  15:43:32  -5.73  -4.40  -610.277156    2      1      
iter:  12  15:45:22  -5.93  -4.57  -610.277150    2      1      
iter:  13  15:47:11  -5.90  -4.72  -610.277154    2      1      
iter:  14  15:49:01  -6.37  -5.00  -610.277142    2      1      
iter:  15  15:50:51  -6.72  -5.03  -610.277126    2      1      
iter:  16  15:52:38  -7.03  -5.20  -610.277122    2      1      
iter:  17  15:54:23  -7.15  -5.40  -610.277131    2      1      
iter:  18  15:56:09  -7.85  -5.39  -610.277121    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287175, -64.648446, 1.145250) |e|*Ang

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

Kinetic:       +653.601017
Potential:     -806.924623
External:        +0.000000
XC:            -487.604341
Entropy (-ST):   -0.382421
Local:          +30.842037
--------------------------
Free energy:   -610.468331
Extrapolated:  -610.277121

Fermi level: -5.47396

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.88202    0.21853
  0   297     -5.46228    0.10463
  0   298     -5.34978    0.04980
  0   299     -5.30878    0.03575

  1   296     -5.90945    0.43881
  1   297     -5.50919    0.26096
  1   298     -5.34224    0.09390
  1   299     -5.32302    0.08045



Forces in eV/Ang:
  0 O    -0.00000    0.00622    2.25774
  1 Ti    0.00000   -0.04971   -3.65667
  2 Ti    0.00000   -0.00358    2.98561
  3 O    -2.48517    0.00354   -0.94054
  4 O     2.48517    0.00354   -0.94054
  5 O    -0.00000    0.00227    1.45315
  6 O    -0.00000    0.01295   -1.50977
  7 Ti   -0.00000    0.02175    1.95950
  8 Ti   -0.00000    0.00059   -1.44990
  9 O    -0.84875    0.06541    0.17834
 10 O     0.84875    0.06541    0.17834
 11 O     0.00000   -0.01235   -0.83661
 12 O     0.00000   -0.08039    0.12207
 13 Ti   -0.00000    0.46820   -0.00581
 14 Ti   -0.00000    0.05559   -0.61242
 15 O    -0.04260   -0.10532    0.06138
 16 O     0.04260   -0.10532    0.06138
 17 O     0.00000   -0.08525   -1.34210
 18 O    -0.00000    0.02501    0.73875
 19 Ti   -0.00000    0.27231   -0.83784
 20 Ru    0.00000   -0.84277    0.07372
 21 O     0.39719   -0.87843    0.22175
 22 O    -0.39719   -0.87843    0.22175
 23 O    -0.00000    0.24600    0.24740
 24 O     0.00000   -0.01040    2.24771
 25 Ti   -0.00000    0.02289   -3.67217
 26 Ti   -0.00000    0.00545    2.98608
 27 O    -2.48259   -0.00090   -0.93894
 28 O     2.48259   -0.00090   -0.93894
 29 O     0.00000   -0.00940    1.37879
 30 O     0.00000   -0.00871   -1.50463
 31 Ti    0.00000   -0.03597    1.96523
 32 Ti   -0.00000    0.18518   -1.69223
 33 O    -0.90213   -0.00990    0.22979
 34 O     0.90213   -0.00990    0.22979
 35 O     0.00000   -0.00628   -0.72601
 36 O    -0.00000    0.03674    0.23699
 37 Ti    0.00000   -0.45603    0.03494
 38 Ti    0.00000   -0.10831   -0.61088
 39 O    -0.10467    0.09235    0.04582
 40 O     0.10467    0.09235    0.04582
 41 O    -0.00000    0.14914    0.45891
 42 O    -0.00000    0.12584    0.59090
 43 Ti    0.00000   -0.49791   -0.92972
 44 Ti    0.00000   -0.98568   -2.69299
 45 O    -0.22471    2.12303    0.88423
 46 O     0.22471    2.12303    0.88423
 47 O    -0.00000    0.35307    0.86953
 48 O    -0.00000    0.00527    2.24251
 49 Ti   -0.00000    0.02567   -3.62260
 50 Ti    0.00000   -0.00183    2.99120
 51 O    -2.48694   -0.00240   -0.94113
 52 O     2.48694   -0.00240   -0.94113
 53 O    -0.00000    0.01699    1.30319
 54 O    -0.00000    0.00058   -1.50974
 55 Ti   -0.00000    0.01382    1.93782
 56 Ti    0.00000   -0.19298   -1.57889
 57 O    -0.83385   -0.02672    0.12958
 58 O     0.83385   -0.02672    0.12958
 59 O    -0.00000    0.07163   -0.71997
 60 O     0.00000   -0.05567    0.25779
 61 Ti   -0.00000    0.01347   -0.54682
 62 Ti   -0.00000    0.11200   -0.63922
 63 O    -0.00203    0.02409    0.16449
 64 O     0.00203    0.02409    0.16449
 65 O     0.00000   -0.14233    0.62858
 66 O     0.00000   -0.35421    0.66870
 67 Ti   -0.00000    0.33707   -0.92794
 68 Ti   -0.00000    2.47481   -1.14046
 69 O    -0.47126   -1.49372    1.07881
 70 O     0.47126   -1.49372    1.07881
 71 O     0.00000   -0.60698    0.43402
 72 N     0.00000   -0.14246   -0.00794
 73 N    -0.00000    1.76524   -0.53436
 74 O     0.00000   -1.50500    0.55120

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.303782   25.472572    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.385244   25.116042    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.563754   24.788438    ( 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  16:02:07  -2.49   +inf  -610.257872    3      1      
iter:   2  16:03:58  -3.04  -3.27  -610.281981    4      1      
iter:   3  16:05:47  -3.37  -3.38  -610.274926    3      1      
iter:   4  16:07:39  -3.59  -3.59  -610.274901    3      1      
iter:   5  16:09:29  -3.79  -3.68  -610.273152    3      1      
iter:   6  16:11:18  -3.94  -3.88  -610.273172    3      1      
iter:   7  16:13:08  -4.11  -4.04  -610.273221    3      1      
iter:   8  16:14:57  -4.49  -4.06  -610.272308    3      1      
iter:   9  16:16:47  -4.82  -4.13  -610.271840    3      1      
iter:  10  16:18:36  -5.17  -4.22  -610.272428    2      1      
iter:  11  16:20:26  -5.48  -4.25  -610.272627    1      1      
iter:  12  16:22:17  -5.47  -4.34  -610.272713    3      1      
iter:  13  16:24:09  -5.96  -4.48  -610.272510    2      1      
iter:  14  16:25:59  -6.26  -4.57  -610.272501    2      1      
iter:  15  16:27:49  -6.39  -4.66  -610.272599    3      1      
iter:  16  16:29:33  -6.28  -4.78  -610.272648    3      1      
iter:  17  16:31:17  -6.54  -4.95  -610.272495    2      1      
iter:  18  16:33:01  -7.05  -5.13  -610.272419    2      1      
iter:  19  16:34:41  -7.33  -5.24  -610.272460    2      1      
iter:  20  16:36:21  -7.83  -5.44  -610.272474    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287188, -64.659116, 1.139718) |e|*Ang

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

Kinetic:       +652.891012
Potential:     -806.367674
External:        +0.000000
XC:            -487.443342
Entropy (-ST):   -0.382362
Local:          +30.838711
--------------------------
Free energy:   -610.463655
Extrapolated:  -610.272474

Fermi level: -5.47912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.88711    0.21853
  0   297     -5.46759    0.10471
  0   298     -5.35508    0.04986
  0   299     -5.31350    0.03562

  1   296     -5.91454    0.43880
  1   297     -5.51436    0.26098
  1   298     -5.34753    0.09400
  1   299     -5.32797    0.08032



Forces in eV/Ang:
  0 O    -0.00000    0.00622    2.25774
  1 Ti    0.00000   -0.04972   -3.65708
  2 Ti    0.00000   -0.00357    2.98528
  3 O    -2.48520    0.00355   -0.94046
  4 O     2.48520    0.00355   -0.94046
  5 O    -0.00000    0.00227    1.45358
  6 O    -0.00000    0.01296   -1.50965
  7 Ti   -0.00000    0.02177    1.95981
  8 Ti   -0.00000    0.00059   -1.44962
  9 O    -0.84873    0.06542    0.17847
 10 O     0.84873    0.06542    0.17847
 11 O     0.00000   -0.01234   -0.83656
 12 O     0.00000   -0.08034    0.12227
 13 Ti   -0.00000    0.46852   -0.00560
 14 Ti   -0.00000    0.05556   -0.61266
 15 O    -0.04257   -0.10530    0.06138
 16 O     0.04257   -0.10530    0.06138
 17 O     0.00000   -0.08514   -1.34361
 18 O    -0.00000    0.02499    0.73855
 19 Ti   -0.00000    0.27129   -0.83817
 20 Ru    0.00000   -0.84267    0.07018
 21 O     0.39745   -0.87861    0.22200
 22 O    -0.39745   -0.87861    0.22200
 23 O    -0.00000    0.24638    0.24830
 24 O     0.00000   -0.01040    2.24772
 25 Ti   -0.00000    0.02289   -3.67258
 26 Ti   -0.00000    0.00545    2.98576
 27 O    -2.48262   -0.00090   -0.93886
 28 O     2.48262   -0.00090   -0.93886
 29 O     0.00000   -0.00940    1.37921
 30 O     0.00000   -0.00872   -1.50451
 31 Ti    0.00000   -0.03599    1.96552
 32 Ti   -0.00000    0.18514   -1.69203
 33 O    -0.90211   -0.00991    0.22992
 34 O     0.90211   -0.00991    0.22992
 35 O     0.00000   -0.00629   -0.72596
 36 O    -0.00000    0.03672    0.23712
 37 Ti    0.00000   -0.45653    0.03508
 38 Ti    0.00000   -0.10840   -0.61115
 39 O    -0.10463    0.09235    0.04582
 40 O     0.10463    0.09235    0.04582
 41 O    -0.00000    0.14921    0.45903
 42 O    -0.00000    0.12578    0.59069
 43 Ti    0.00000   -0.49705   -0.93011
 44 Ti    0.00000   -0.98730   -2.68897
 45 O    -0.22447    2.12292    0.88451
 46 O     0.22447    2.12292    0.88451
 47 O    -0.00000    0.35279    0.86958
 48 O    -0.00000    0.00527    2.24252
 49 Ti   -0.00000    0.02567   -3.62302
 50 Ti    0.00000   -0.00183    2.99087
 51 O    -2.48696   -0.00240   -0.94106
 52 O     2.48696   -0.00240   -0.94106
 53 O    -0.00000    0.01699    1.30359
 54 O    -0.00000    0.00058   -1.50962
 55 Ti   -0.00000    0.01382    1.93806
 56 Ti    0.00000   -0.19294   -1.57869
 57 O    -0.83382   -0.02672    0.12968
 58 O     0.83382   -0.02672    0.12968
 59 O    -0.00000    0.07163   -0.71994
 60 O     0.00000   -0.05567    0.25788
 61 Ti   -0.00000    0.01356   -0.54695
 62 Ti   -0.00000    0.11214   -0.63941
 63 O    -0.00196    0.02409    0.16450
 64 O     0.00196    0.02409    0.16450
 65 O     0.00000   -0.14235    0.62850
 66 O     0.00000   -0.35420    0.66840
 67 Ti   -0.00000    0.33725   -0.92779
 68 Ti   -0.00000    2.47449   -1.14039
 69 O    -0.47148   -1.49383    1.07862
 70 O     0.47148   -1.49383    1.07862
 71 O     0.00000   -0.60675    0.43367
 72 N    -0.00000    0.34787   -0.30259
 73 N    -0.00000    1.36296   -0.07202
 74 O     0.00000   -1.62483    0.38318

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.305409   25.480789    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.378773   25.097999    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.567224   24.793285    ( 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  16:43:40  -2.53   +inf  -610.243211    3      1      
iter:   2  16:45:29  -3.07  -3.42  -610.259502    3      1      
iter:   3  16:47:18  -3.40  -3.52  -610.255665    2      1      
iter:   4  16:49:08  -3.64  -3.73  -610.256251    3      1      
iter:   5  16:50:57  -3.79  -3.81  -610.255657    3      1      
iter:   6  16:52:52  -4.00  -4.01  -610.255331    3      1      
iter:   7  16:54:47  -4.33  -4.13  -610.255424    3      1      
iter:   8  16:56:43  -4.65  -4.16  -610.255758    3      1      
iter:   9  16:58:40  -5.18  -4.28  -610.255346    2      1      
iter:  10  17:00:39  -5.40  -4.45  -610.255556    2      1      
iter:  11  17:02:37  -5.61  -4.46  -610.255398    2      1      
iter:  12  17:04:33  -6.20  -4.69  -610.255496    2      1      
iter:  13  17:06:31  -6.46  -4.80  -610.255498    2      1      
iter:  14  17:08:30  -6.38  -4.85  -610.255455    2      1      
iter:  15  17:10:23  -6.77  -5.12  -610.255426    2      1      
iter:  16  17:12:12  -6.97  -5.19  -610.255474    2      1      
iter:  17  17:14:03  -7.45  -5.22  -610.255459    2      1      

Converged after 17 iterations.

Dipole moment: (-53.287164, -64.623007, 1.137565) |e|*Ang

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

Kinetic:       +652.526074
Potential:     -806.084834
External:        +0.000000
XC:            -487.341599
Entropy (-ST):   -0.382314
Local:          +30.836057
--------------------------
Free energy:   -610.446617
Extrapolated:  -610.255459

Fermi level: -5.48121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.88909    0.21852
  0   297     -5.46987    0.10482
  0   298     -5.35735    0.04993
  0   299     -5.31506    0.03546

  1   296     -5.91653    0.43880
  1   297     -5.51646    0.26099
  1   298     -5.34977    0.09411
  1   299     -5.32982    0.08016



Forces in eV/Ang:
  0 O    -0.00000    0.00622    2.25820
  1 Ti    0.00000   -0.04970   -3.65646
  2 Ti    0.00000   -0.00358    2.98569
  3 O    -2.48528    0.00355   -0.94021
  4 O     2.48528    0.00355   -0.94021
  5 O    -0.00000    0.00227    1.45355
  6 O    -0.00000    0.01295   -1.50956
  7 Ti   -0.00000    0.02170    1.95896
  8 Ti   -0.00000    0.00059   -1.45036
  9 O    -0.84874    0.06544    0.17834
 10 O     0.84874    0.06544    0.17834
 11 O     0.00000   -0.01235   -0.83652
 12 O     0.00000   -0.08036    0.12216
 13 Ti   -0.00000    0.46815   -0.00638
 14 Ti   -0.00000    0.05567   -0.61324
 15 O    -0.04269   -0.10542    0.06129
 16 O     0.04269   -0.10542    0.06129
 17 O     0.00000   -0.08517   -1.34444
 18 O    -0.00000    0.02474    0.73882
 19 Ti   -0.00000    0.27153   -0.84023
 20 Ru    0.00000   -0.83936    0.06858
 21 O     0.39778   -0.87920    0.22280
 22 O    -0.39778   -0.87920    0.22280
 23 O    -0.00000    0.24532    0.24800
 24 O     0.00000   -0.01041    2.24817
 25 Ti   -0.00000    0.02287   -3.67197
 26 Ti   -0.00000    0.00545    2.98617
 27 O    -2.48270   -0.00091   -0.93861
 28 O     2.48270   -0.00091   -0.93861
 29 O     0.00000   -0.00940    1.37912
 30 O     0.00000   -0.00874   -1.50442
 31 Ti    0.00000   -0.03592    1.96472
 32 Ti   -0.00000    0.18525   -1.69260
 33 O    -0.90212   -0.00994    0.22982
 34 O     0.90212   -0.00994    0.22982
 35 O     0.00000   -0.00629   -0.72588
 36 O    -0.00000    0.03675    0.23719
 37 Ti    0.00000   -0.45614    0.03435
 38 Ti    0.00000   -0.10833   -0.61165
 39 O    -0.10478    0.09245    0.04570
 40 O     0.10478    0.09245    0.04570
 41 O    -0.00000    0.14928    0.45920
 42 O    -0.00000    0.12594    0.59092
 43 Ti    0.00000   -0.49586   -0.93092
 44 Ti    0.00000   -0.99239   -2.68458
 45 O    -0.22434    2.12245    0.88270
 46 O     0.22434    2.12245    0.88270
 47 O    -0.00000    0.35329    0.86813
 48 O    -0.00000    0.00528    2.24297
 49 Ti   -0.00000    0.02568   -3.62238
 50 Ti    0.00000   -0.00182    2.99130
 51 O    -2.48705   -0.00240   -0.94080
 52 O     2.48705   -0.00240   -0.94080
 53 O    -0.00000    0.01699    1.30352
 54 O    -0.00000    0.00061   -1.50953
 55 Ti   -0.00000    0.01381    1.93739
 56 Ti    0.00000   -0.19306   -1.57926
 57 O    -0.83386   -0.02671    0.12963
 58 O     0.83386   -0.02671    0.12963
 59 O    -0.00000    0.07163   -0.71986
 60 O     0.00000   -0.05571    0.25796
 61 Ti   -0.00000    0.01358   -0.54767
 62 Ti   -0.00000    0.11195   -0.64010
 63 O    -0.00202    0.02411    0.16445
 64 O     0.00202    0.02411    0.16445
 65 O     0.00000   -0.14238    0.62889
 66 O     0.00000   -0.35423    0.66869
 67 Ti   -0.00000    0.33571   -0.92893
 68 Ti   -0.00000    2.47390   -1.14222
 69 O    -0.47147   -1.49367    1.07805
 70 O     0.47147   -1.49367    1.07805
 71 O     0.00000   -0.60610    0.43402
 72 N    -0.00000    0.34836   -0.47058
 73 N    -0.00000    1.55933    0.21957
 74 O     0.00000   -1.88595    0.26322

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.305669   25.488923    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.374273   25.079403    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.569458   24.797850    ( 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  17:27:26  -2.54   +inf  -610.218276    3      1      
iter:   2  17:29:26  -3.09  -3.27  -610.242922    4      1      
iter:   3  17:31:25  -3.41  -3.37  -610.234846    3      1      
iter:   4  17:33:22  -3.61  -3.60  -610.234662    3      1      
iter:   5  17:35:20  -3.82  -3.69  -610.232766    3      1      
iter:   6  17:37:19  -3.93  -3.90  -610.232939    3      1      
iter:   7  17:39:17  -4.14  -4.04  -610.233040    3      1      
iter:   8  17:41:13  -4.54  -4.07  -610.232132    3      1      
iter:   9  17:43:04  -4.82  -4.16  -610.231857    3      1      
iter:  10  17:45:01  -5.17  -4.22  -610.232285    3      1      
iter:  11  17:46:59  -5.53  -4.26  -610.232499    2      1      
iter:  12  17:48:56  -5.54  -4.35  -610.232434    3      1      
iter:  13  17:50:50  -6.03  -4.52  -610.232309    2      1      
iter:  14  17:52:37  -6.18  -4.61  -610.232370    2      1      
iter:  15  17:54:21  -6.20  -4.73  -610.232342    2      1      
iter:  16  17:56:09  -6.33  -4.69  -610.232371    3      1      
iter:  17  17:57:58  -6.73  -4.95  -610.232259    2      1      
iter:  18  17:59:49  -6.90  -5.12  -610.232291    2      1      
iter:  19  18:01:35  -7.39  -5.25  -610.232292    2      1      
iter:  20  18:03:20  -7.84  -5.43  -610.232312    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287189, -64.619742, 1.133031) |e|*Ang

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

Kinetic:       +651.861612
Potential:     -805.555151
External:        +0.000000
XC:            -487.182893
Entropy (-ST):   -0.382272
Local:          +30.835256
--------------------------
Free energy:   -610.423448
Extrapolated:  -610.232312

Fermi level: -5.48539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.89324    0.21852
  0   297     -5.47419    0.10490
  0   298     -5.36164    0.04997
  0   299     -5.31888    0.03535

  1   296     -5.92067    0.43880
  1   297     -5.52065    0.26101
  1   298     -5.35404    0.09418
  1   299     -5.33385    0.08007



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25798
  1 Ti    0.00000   -0.04972   -3.65713
  2 Ti    0.00000   -0.00357    2.98526
  3 O    -2.48529    0.00355   -0.94029
  4 O     2.48529    0.00355   -0.94029
  5 O    -0.00000    0.00228    1.45395
  6 O    -0.00000    0.01296   -1.50942
  7 Ti   -0.00000    0.02173    1.95968
  8 Ti   -0.00000    0.00060   -1.44986
  9 O    -0.84874    0.06541    0.17858
 10 O     0.84874    0.06541    0.17858
 11 O     0.00000   -0.01234   -0.83628
 12 O     0.00000   -0.08030    0.12246
 13 Ti   -0.00000    0.46875   -0.00582
 14 Ti   -0.00000    0.05563   -0.61330
 15 O    -0.04268   -0.10538    0.06136
 16 O     0.04268   -0.10538    0.06136
 17 O     0.00000   -0.08521   -1.34532
 18 O    -0.00000    0.02470    0.73915
 19 Ti   -0.00000    0.27083   -0.84036
 20 Ru    0.00000   -0.83889    0.06318
 21 O     0.39797   -0.87910    0.22368
 22 O    -0.39797   -0.87910    0.22368
 23 O    -0.00000    0.24553    0.24918
 24 O     0.00000   -0.01040    2.24797
 25 Ti   -0.00000    0.02290   -3.67264
 26 Ti   -0.00000    0.00546    2.98575
 27 O    -2.48270   -0.00090   -0.93869
 28 O     2.48270   -0.00090   -0.93869
 29 O     0.00000   -0.00940    1.37960
 30 O     0.00000   -0.00871   -1.50429
 31 Ti    0.00000   -0.03594    1.96541
 32 Ti   -0.00000    0.18518   -1.69226
 33 O    -0.90212   -0.00988    0.23004
 34 O     0.90212   -0.00988    0.23004
 35 O     0.00000   -0.00627   -0.72568
 36 O    -0.00000    0.03678    0.23744
 37 Ti    0.00000   -0.45694    0.03483
 38 Ti    0.00000   -0.10853   -0.61179
 39 O    -0.10472    0.09241    0.04578
 40 O     0.10472    0.09241    0.04578
 41 O    -0.00000    0.14939    0.45924
 42 O    -0.00000    0.12579    0.59115
 43 Ti    0.00000   -0.49526   -0.93085
 44 Ti    0.00000   -0.99414   -2.68205
 45 O    -0.22426    2.12199    0.88342
 46 O     0.22426    2.12199    0.88342
 47 O    -0.00000    0.35306    0.86862
 48 O    -0.00000    0.00527    2.24276
 49 Ti   -0.00000    0.02567   -3.62306
 50 Ti    0.00000   -0.00184    2.99087
 51 O    -2.48705   -0.00240   -0.94088
 52 O     2.48705   -0.00240   -0.94088
 53 O    -0.00000    0.01698    1.30398
 54 O    -0.00000    0.00057   -1.50940
 55 Ti   -0.00000    0.01380    1.93797
 56 Ti    0.00000   -0.19300   -1.57890
 57 O    -0.83383   -0.02673    0.12981
 58 O     0.83383   -0.02673    0.12981
 59 O    -0.00000    0.07161   -0.71964
 60 O     0.00000   -0.05574    0.25812
 61 Ti   -0.00000    0.01366   -0.54768
 62 Ti   -0.00000    0.11223   -0.64018
 63 O    -0.00189    0.02410    0.16446
 64 O     0.00189    0.02410    0.16446
 65 O     0.00000   -0.14245    0.62898
 66 O     0.00000   -0.35414    0.66895
 67 Ti   -0.00000    0.33578   -0.92839
 68 Ti   -0.00000    2.47371   -1.14253
 69 O    -0.47157   -1.49370    1.07831
 70 O     0.47157   -1.49370    1.07831
 71 O     0.00000   -0.60605    0.43421
 72 N    -0.00000    0.75448   -0.78491
 73 N    -0.00000    1.25347    0.67129
 74 O     0.00000   -1.96193    0.12524

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.306958   25.496206    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.367789   25.060826    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.571723   24.802410    ( 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  18:15:46  -2.55   +inf  -610.185267    3      1      
iter:   2  18:17:43  -3.11  -3.35  -610.205222    3      1      
iter:   3  18:19:42  -3.43  -3.46  -610.199858    3      1      
iter:   4  18:21:38  -3.65  -3.66  -610.200167    3      1      
iter:   5  18:23:33  -3.83  -3.75  -610.199035    3      1      
iter:   6  18:25:29  -3.94  -3.95  -610.198924    3      1      
iter:   7  18:27:28  -4.19  -4.07  -610.199042    3      1      
iter:   8  18:29:29  -4.64  -4.11  -610.198756    3      1      
iter:   9  18:31:31  -4.88  -4.19  -610.198657    3      1      
iter:  10  18:33:29  -5.31  -4.31  -610.198846    2      1      
iter:  11  18:35:27  -5.59  -4.33  -610.198791    2      1      
iter:  12  18:37:22  -5.77  -4.48  -610.198711    2      1      
iter:  13  18:39:18  -5.97  -4.64  -610.198707    2      1      
iter:  14  18:41:13  -6.43  -4.84  -610.198775    2      1      
iter:  15  18:43:06  -6.54  -4.84  -610.198757    2      1      
iter:  16  18:45:02  -7.13  -5.10  -610.198717    2      1      
iter:  17  18:46:58  -7.29  -5.15  -610.198695    2      1      
iter:  18  18:48:54  -7.47  -5.33  -610.198711    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287198, -64.594132, 1.130727) |e|*Ang

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

Kinetic:       +651.368595
Potential:     -805.162165
External:        +0.000000
XC:            -487.048077
Entropy (-ST):   -0.382221
Local:          +30.834045
--------------------------
Free energy:   -610.389822
Extrapolated:  -610.198711

Fermi level: -5.48768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.89543    0.21852
  0   297     -5.47667    0.10500
  0   298     -5.36410    0.05004
  0   299     -5.32069    0.03521

  1   296     -5.92283    0.43879
  1   297     -5.52297    0.26104
  1   298     -5.35647    0.09429
  1   299     -5.33591    0.07991



Forces in eV/Ang:
  0 O    -0.00000    0.00622    2.25798
  1 Ti    0.00000   -0.04972   -3.65806
  2 Ti    0.00000   -0.00358    2.98435
  3 O    -2.48506    0.00355   -0.94049
  4 O     2.48506    0.00355   -0.94049
  5 O    -0.00000    0.00227    1.45359
  6 O    -0.00000    0.01295   -1.50926
  7 Ti   -0.00000    0.02185    1.95914
  8 Ti   -0.00000    0.00055   -1.45052
  9 O    -0.84870    0.06547    0.17847
 10 O     0.84870    0.06547    0.17847
 11 O     0.00000   -0.01236   -0.83609
 12 O     0.00000   -0.08029    0.12275
 13 Ti   -0.00000    0.46923   -0.00515
 14 Ti   -0.00000    0.05559   -0.61283
 15 O    -0.04267   -0.10536    0.06154
 16 O     0.04267   -0.10536    0.06154
 17 O     0.00000   -0.08539   -1.34687
 18 O    -0.00000    0.02446    0.73945
 19 Ti   -0.00000    0.27069   -0.84027
 20 Ru    0.00000   -0.83665    0.06257
 21 O     0.39818   -0.87968    0.22551
 22 O    -0.39818   -0.87968    0.22551
 23 O    -0.00000    0.24450    0.24997
 24 O     0.00000   -0.01039    2.24796
 25 Ti   -0.00000    0.02288   -3.67358
 26 Ti   -0.00000    0.00544    2.98479
 27 O    -2.48247   -0.00091   -0.93889
 28 O     2.48247   -0.00091   -0.93889
 29 O     0.00000   -0.00940    1.37917
 30 O     0.00000   -0.00874   -1.50414
 31 Ti    0.00000   -0.03610    1.96484
 32 Ti   -0.00000    0.18506   -1.69304
 33 O    -0.90208   -0.00996    0.22992
 34 O     0.90208   -0.00996    0.22992
 35 O     0.00000   -0.00632   -0.72554
 36 O    -0.00000    0.03674    0.23764
 37 Ti    0.00000   -0.45738    0.03561
 38 Ti    0.00000   -0.10869   -0.61111
 39 O    -0.10472    0.09235    0.04597
 40 O     0.10472    0.09235    0.04597
 41 O    -0.00000    0.14939    0.45989
 42 O    -0.00000    0.12594    0.59138
 43 Ti    0.00000   -0.49448   -0.92990
 44 Ti    0.00000   -0.99827   -2.67553
 45 O    -0.22402    2.12147    0.88292
 46 O     0.22402    2.12147    0.88292
 47 O    -0.00000    0.35337    0.86829
 48 O    -0.00000    0.00527    2.24276
 49 Ti   -0.00000    0.02568   -3.62405
 50 Ti    0.00000   -0.00181    2.98992
 51 O    -2.48682   -0.00240   -0.94110
 52 O     2.48682   -0.00240   -0.94110
 53 O    -0.00000    0.01700    1.30356
 54 O    -0.00000    0.00061   -1.50925
 55 Ti   -0.00000    0.01384    1.93733
 56 Ti    0.00000   -0.19284   -1.57967
 57 O    -0.83378   -0.02672    0.12963
 58 O     0.83378   -0.02672    0.12963
 59 O    -0.00000    0.07169   -0.71948
 60 O     0.00000   -0.05565    0.25831
 61 Ti   -0.00000    0.01352   -0.54693
 62 Ti   -0.00000    0.11244   -0.63959
 63 O    -0.00192    0.02415    0.16476
 64 O     0.00192    0.02415    0.16476
 65 O     0.00000   -0.14231    0.62930
 66 O     0.00000   -0.35404    0.66936
 67 Ti   -0.00000    0.33500   -0.92773
 68 Ti   -0.00000    2.47355   -1.14236
 69 O    -0.47169   -1.49324    1.07859
 70 O     0.47169   -1.49324    1.07859
 71 O     0.00000   -0.60545    0.43543
 72 N    -0.00000    0.90618   -0.98329
 73 N    -0.00000    1.29093    1.03177
 74 O     0.00000   -2.13460   -0.00877

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.307645   25.503199    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.361791   25.042553    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.573237   24.806742    ( 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  18:58:56  -2.58   +inf  -610.145272    3      1      
iter:   2  19:00:51  -3.14  -3.28  -610.168532    4      1      
iter:   3  19:02:44  -3.46  -3.39  -610.161140    3      1      
iter:   4  19:04:37  -3.65  -3.60  -610.161001    3      1      
iter:   5  19:06:29  -3.82  -3.70  -610.159047    3      1      
iter:   6  19:08:26  -3.90  -3.91  -610.159283    3      1      
iter:   7  19:10:20  -4.13  -4.04  -610.159415    3      1      
iter:   8  19:12:18  -4.60  -4.07  -610.158640    3      1      
iter:   9  19:14:12  -4.76  -4.18  -610.158609    3      1      
iter:  10  19:16:07  -5.20  -4.24  -610.158795    2      1      
iter:  11  19:18:01  -5.61  -4.25  -610.158927    2      1      
iter:  12  19:19:56  -5.60  -4.34  -610.158667    3      1      
iter:  13  19:21:52  -5.97  -4.51  -610.158632    2      1      
iter:  14  19:23:50  -6.14  -4.68  -610.158789    2      1      
iter:  15  19:25:45  -6.52  -4.79  -610.158742    2      1      
iter:  16  19:27:37  -6.56  -4.79  -610.158817    2      1      
iter:  17  19:29:27  -6.80  -4.97  -610.158665    2      1      
iter:  18  19:31:16  -7.19  -5.14  -610.158718    2      1      
iter:  19  19:33:01  -7.53  -5.19  -610.158719    2      1      

Converged after 19 iterations.

Dipole moment: (-53.287182, -64.584579, 1.128483) |e|*Ang

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

Kinetic:       +650.805214
Potential:     -804.712895
External:        +0.000000
XC:            -486.891500
Entropy (-ST):   -0.382193
Local:          +30.831558
--------------------------
Free energy:   -610.349816
Extrapolated:  -610.158719

Fermi level: -5.48987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.89745    0.21851
  0   297     -5.47902    0.10509
  0   298     -5.36642    0.05009
  0   299     -5.32246    0.03509

  1   296     -5.92486    0.43878
  1   297     -5.52520    0.26107
  1   298     -5.35878    0.09437
  1   299     -5.33793    0.07980



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25822
  1 Ti    0.00000   -0.04971   -3.65764
  2 Ti    0.00000   -0.00358    2.98480
  3 O    -2.48521    0.00355   -0.94037
  4 O     2.48521    0.00355   -0.94037
  5 O    -0.00000    0.00227    1.45401
  6 O    -0.00000    0.01296   -1.50911
  7 Ti   -0.00000    0.02178    1.95917
  8 Ti   -0.00000    0.00058   -1.45042
  9 O    -0.84870    0.06544    0.17863
 10 O     0.84870    0.06544    0.17863
 11 O     0.00000   -0.01235   -0.83602
 12 O     0.00000   -0.08028    0.12285
 13 Ti   -0.00000    0.46922   -0.00566
 14 Ti   -0.00000    0.05564   -0.61359
 15 O    -0.04273   -0.10541    0.06146
 16 O     0.04273   -0.10541    0.06146
 17 O     0.00000   -0.08541   -1.34775
 18 O    -0.00000    0.02429    0.73951
 19 Ti   -0.00000    0.27066   -0.84206
 20 Ru    0.00000   -0.83460    0.05826
 21 O     0.39869   -0.88018    0.22557
 22 O    -0.39869   -0.88018    0.22557
 23 O    -0.00000    0.24407    0.24949
 24 O     0.00000   -0.01040    2.24819
 25 Ti   -0.00000    0.02289   -3.67316
 26 Ti   -0.00000    0.00545    2.98526
 27 O    -2.48262   -0.00090   -0.93878
 28 O     2.48262   -0.00090   -0.93878
 29 O     0.00000   -0.00941    1.37964
 30 O     0.00000   -0.00873   -1.50398
 31 Ti    0.00000   -0.03601    1.96489
 32 Ti   -0.00000    0.18514   -1.69287
 33 O    -0.90208   -0.00992    0.23009
 34 O     0.90208   -0.00992    0.23009
 35 O     0.00000   -0.00629   -0.72545
 36 O    -0.00000    0.03679    0.23782
 37 Ti    0.00000   -0.45759    0.03500
 38 Ti    0.00000   -0.10869   -0.61193
 39 O    -0.10476    0.09239    0.04585
 40 O     0.10476    0.09239    0.04585
 41 O    -0.00000    0.14956    0.45968
 42 O    -0.00000    0.12597    0.59133
 43 Ti    0.00000   -0.49350   -0.93070
 44 Ti    0.00000   -1.00178   -2.67216
 45 O    -0.22384    2.12136    0.88171
 46 O     0.22384    2.12136    0.88171
 47 O    -0.00000    0.35369    0.86714
 48 O    -0.00000    0.00527    2.24298
 49 Ti   -0.00000    0.02568   -3.62361
 50 Ti    0.00000   -0.00183    2.99039
 51 O    -2.48697   -0.00240   -0.94098
 52 O     2.48697   -0.00240   -0.94098
 53 O    -0.00000    0.01699    1.30402
 54 O    -0.00000    0.00059   -1.50909
 55 Ti   -0.00000    0.01382    1.93743
 56 Ti    0.00000   -0.19294   -1.57949
 57 O    -0.83379   -0.02673    0.12982
 58 O     0.83379   -0.02673    0.12982
 59 O    -0.00000    0.07164   -0.71939
 60 O     0.00000   -0.05571    0.25845
 61 Ti   -0.00000    0.01371   -0.54789
 62 Ti   -0.00000    0.11240   -0.64047
 63 O    -0.00187    0.02415    0.16461
 64 O     0.00187    0.02415    0.16461
 65 O     0.00000   -0.14241    0.62954
 66 O     0.00000   -0.35401    0.66940
 67 Ti   -0.00000    0.33400   -0.92865
 68 Ti   -0.00000    2.47282   -1.14439
 69 O    -0.47174   -1.49331    1.07805
 70 O     0.47174   -1.49331    1.07805
 71 O     0.00000   -0.60518    0.43506
 72 N    -0.00000    1.11732   -1.22606
 73 N    -0.00000    1.16853    1.44139
 74 O     0.00000   -2.24893   -0.16105

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.308020   25.509902    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.355076   25.023990    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.574444   24.810735    ( 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  19:46:29  -2.58   +inf  -610.094929    3      1      
iter:   2  19:48:21  -3.14  -3.23  -610.121360    4      1      
iter:   3  19:50:15  -3.47  -3.34  -610.112222    3      1      
iter:   4  19:52:06  -3.66  -3.57  -610.111738    3      1      
iter:   5  19:53:59  -3.77  -3.66  -610.108848    3      1      
iter:   6  19:55:51  -3.86  -3.86  -610.109618    3      1      
iter:   7  19:57:48  -4.07  -4.00  -610.109754    3      1      
iter:   8  19:59:43  -4.53  -4.03  -610.108653    3      1      
iter:   9  20:01:39  -4.72  -4.15  -610.108139    3      1      
iter:  10  20:03:34  -5.05  -4.17  -610.108692    3      1      
iter:  11  20:05:27  -5.47  -4.22  -610.108891    2      1      
iter:  12  20:07:21  -5.47  -4.27  -610.108691    3      1      
iter:  13  20:09:15  -6.24  -4.60  -610.108694    2      1      
iter:  14  20:11:11  -6.22  -4.66  -610.108760    2      1      
iter:  15  20:13:06  -6.23  -4.73  -610.108757    2      1      
iter:  16  20:15:01  -6.40  -4.83  -610.108728    2      1      
iter:  17  20:16:57  -6.42  -4.96  -610.108738    2      1      
iter:  18  20:18:51  -7.22  -5.04  -610.108705    2      1      
iter:  19  20:20:47  -7.07  -5.13  -610.108685    2      1      
iter:  20  20:22:39  -7.26  -5.27  -610.108692    2      1      
iter:  21  20:24:26  -7.57  -5.50  -610.108704    2      1      

Converged after 21 iterations.

Dipole moment: (-53.287184, -64.585514, 1.127016) |e|*Ang

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

Kinetic:       +650.169735
Potential:     -804.204860
External:        +0.000000
XC:            -486.712979
Entropy (-ST):   -0.382104
Local:          +30.830453
--------------------------
Free energy:   -610.299755
Extrapolated:  -610.108704

Fermi level: -5.49116

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.89882    0.21852
  0   297     -5.48047    0.10518
  0   298     -5.36786    0.05015
  0   299     -5.32329    0.03495

  1   296     -5.92625    0.43879
  1   297     -5.52650    0.26109
  1   298     -5.36020    0.09447
  1   299     -5.33903    0.07968



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25845
  1 Ti    0.00000   -0.04972   -3.65735
  2 Ti    0.00000   -0.00358    2.98492
  3 O    -2.48524    0.00355   -0.94012
  4 O     2.48524    0.00355   -0.94012
  5 O    -0.00000    0.00227    1.45396
  6 O    -0.00000    0.01295   -1.50918
  7 Ti   -0.00000    0.02173    1.95884
  8 Ti   -0.00000    0.00057   -1.45076
  9 O    -0.84868    0.06541    0.17852
 10 O     0.84868    0.06541    0.17852
 11 O     0.00000   -0.01235   -0.83610
 12 O     0.00000   -0.08025    0.12261
 13 Ti   -0.00000    0.46913   -0.00593
 14 Ti   -0.00000    0.05572   -0.61367
 15 O    -0.04291   -0.10555    0.06141
 16 O     0.04291   -0.10555    0.06141
 17 O     0.00000   -0.08536   -1.34904
 18 O    -0.00000    0.02419    0.73993
 19 Ti   -0.00000    0.27091   -0.84306
 20 Ru    0.00000   -0.83206    0.05665
 21 O     0.39893   -0.88045    0.22673
 22 O    -0.39893   -0.88045    0.22673
 23 O    -0.00000    0.24344    0.24963
 24 O     0.00000   -0.01040    2.24843
 25 Ti   -0.00000    0.02288   -3.67286
 26 Ti   -0.00000    0.00546    2.98540
 27 O    -2.48265   -0.00091   -0.93852
 28 O     2.48265   -0.00091   -0.93852
 29 O     0.00000   -0.00939    1.37960
 30 O     0.00000   -0.00872   -1.50404
 31 Ti    0.00000   -0.03596    1.96457
 32 Ti   -0.00000    0.18520   -1.69314
 33 O    -0.90207   -0.00988    0.22999
 34 O     0.90207   -0.00988    0.22999
 35 O     0.00000   -0.00624   -0.72548
 36 O    -0.00000    0.03694    0.23770
 37 Ti    0.00000   -0.45744    0.03484
 38 Ti    0.00000   -0.10868   -0.61196
 39 O    -0.10494    0.09253    0.04581
 40 O     0.10494    0.09253    0.04581
 41 O    -0.00000    0.14971    0.46006
 42 O    -0.00000    0.12608    0.59158
 43 Ti    0.00000   -0.49260   -0.93064
 44 Ti    0.00000   -1.00582   -2.66717
 45 O    -0.22398    2.12095    0.88122
 46 O     0.22398    2.12095    0.88122
 47 O    -0.00000    0.35400    0.86671
 48 O    -0.00000    0.00527    2.24322
 49 Ti   -0.00000    0.02568   -3.62329
 50 Ti    0.00000   -0.00183    2.99053
 51 O    -2.48700   -0.00240   -0.94071
 52 O     2.48700   -0.00240   -0.94071
 53 O    -0.00000    0.01698    1.30399
 54 O    -0.00000    0.00058   -1.50916
 55 Ti   -0.00000    0.01382    1.93718
 56 Ti    0.00000   -0.19300   -1.57975
 57 O    -0.83379   -0.02672    0.12979
 58 O     0.83379   -0.02672    0.12979
 59 O    -0.00000    0.07159   -0.71942
 60 O     0.00000   -0.05593    0.25834
 61 Ti   -0.00000    0.01362   -0.54814
 62 Ti   -0.00000    0.11231   -0.64067
 63 O    -0.00186    0.02416    0.16457
 64 O     0.00186    0.02416    0.16457
 65 O     0.00000   -0.14258    0.62975
 66 O     0.00000   -0.35408    0.66966
 67 Ti   -0.00000    0.33276   -0.92890
 68 Ti   -0.00000    2.47233   -1.14551
 69 O    -0.47175   -1.49323    1.07812
 70 O     0.47175   -1.49323    1.07812
 71 O     0.00000   -0.60468    0.43578
 72 N    -0.00000    1.30518   -1.47878
 73 N    -0.00000    1.08678    1.84308
 74 O     0.00000   -2.38554   -0.30019

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.307802   25.515972    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.347717   25.005529    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.575244   24.814593    ( 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  20:46:22  -2.60   +inf  -610.034392    3      1      
iter:   2  20:48:17  -3.15  -3.19  -610.064581    4      1      
iter:   3  20:50:16  -3.49  -3.30  -610.053232    3      1      
iter:   4  20:52:14  -3.69  -3.53  -610.052348    3      1      
iter:   5  20:54:11  -3.73  -3.63  -610.048280    3      1      
iter:   6  20:56:09  -3.84  -3.83  -610.049844    3      1      
iter:   7  20:58:13  -4.02  -3.98  -610.049954    3      1      
iter:   8  21:00:19  -4.46  -4.00  -610.048497    3      1      
iter:   9  21:02:25  -4.68  -4.12  -610.047654    3      1      
iter:  10  21:04:26  -4.88  -4.15  -610.048675    3      1      
iter:  11  21:06:29  -5.55  -4.22  -610.048627    3      1      
iter:  12  21:08:32  -5.67  -4.26  -610.048503    2      1      
iter:  13  21:10:32  -5.94  -4.40  -610.048405    3      1      
iter:  14  21:12:36  -6.02  -4.52  -610.048451    2      1      
iter:  15  21:14:29  -5.83  -4.68  -610.048369    3      1      
iter:  16  21:16:21  -6.36  -4.72  -610.048501    2      1      
iter:  17  21:18:14  -6.54  -4.90  -610.048450    2      1      
iter:  18  21:20:07  -7.15  -4.95  -610.048450    2      1      
iter:  19  21:21:57  -7.45  -5.05  -610.048442    2      1      

Converged after 19 iterations.

Dipole moment: (-53.287153, -64.603843, 1.125256) |e|*Ang

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

Kinetic:       +649.504271
Potential:     -803.673411
External:        +0.000000
XC:            -486.518693
Entropy (-ST):   -0.382058
Local:          +30.830420
--------------------------
Free energy:   -610.239471
Extrapolated:  -610.048442

Fermi level: -5.49269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.90037    0.21852
  0   297     -5.48216    0.10527
  0   298     -5.36947    0.05018
  0   299     -5.32444    0.03484

  1   296     -5.92779    0.43879
  1   297     -5.52804    0.26110
  1   298     -5.36178    0.09450
  1   299     -5.34050    0.07964



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25872
  1 Ti    0.00000   -0.04971   -3.65726
  2 Ti    0.00000   -0.00358    2.98538
  3 O    -2.48524    0.00355   -0.93978
  4 O     2.48524    0.00355   -0.93978
  5 O    -0.00000    0.00227    1.45392
  6 O    -0.00000    0.01294   -1.50935
  7 Ti   -0.00000    0.02171    1.95892
  8 Ti   -0.00000    0.00060   -1.45039
  9 O    -0.84866    0.06543    0.17841
 10 O     0.84866    0.06543    0.17841
 11 O     0.00000   -0.01237   -0.83623
 12 O     0.00000   -0.08023    0.12247
 13 Ti   -0.00000    0.46947   -0.00589
 14 Ti   -0.00000    0.05574   -0.61400
 15 O    -0.04285   -0.10558    0.06137
 16 O     0.04285   -0.10558    0.06137
 17 O     0.00000   -0.08538   -1.34955
 18 O    -0.00000    0.02395    0.73979
 19 Ti   -0.00000    0.27143   -0.84472
 20 Ru    0.00000   -0.82948    0.05228
 21 O     0.39918   -0.88106    0.22616
 22 O    -0.39918   -0.88106    0.22616
 23 O    -0.00000    0.24254    0.24804
 24 O     0.00000   -0.01042    2.24868
 25 Ti   -0.00000    0.02287   -3.67278
 26 Ti   -0.00000    0.00546    2.98586
 27 O    -2.48265   -0.00091   -0.93818
 28 O     2.48265   -0.00091   -0.93818
 29 O     0.00000   -0.00940    1.37952
 30 O     0.00000   -0.00873   -1.50422
 31 Ti    0.00000   -0.03590    1.96467
 32 Ti   -0.00000    0.18522   -1.69275
 33 O    -0.90205   -0.00993    0.22988
 34 O     0.90205   -0.00993    0.22988
 35 O     0.00000   -0.00626   -0.72557
 36 O    -0.00000    0.03702    0.23751
 37 Ti    0.00000   -0.45797    0.03483
 38 Ti    0.00000   -0.10878   -0.61238
 39 O    -0.10488    0.09255    0.04575
 40 O     0.10488    0.09255    0.04575
 41 O    -0.00000    0.14977    0.45992
 42 O    -0.00000    0.12616    0.59143
 43 Ti    0.00000   -0.49186   -0.93105
 44 Ti    0.00000   -1.01111   -2.66208
 45 O    -0.22423    2.12085    0.87872
 46 O     0.22423    2.12085    0.87872
 47 O    -0.00000    0.35455    0.86422
 48 O    -0.00000    0.00529    2.24348
 49 Ti   -0.00000    0.02568   -3.62319
 50 Ti    0.00000   -0.00183    2.99099
 51 O    -2.48700   -0.00239   -0.94036
 52 O     2.48700   -0.00239   -0.94036
 53 O    -0.00000    0.01699    1.30393
 54 O    -0.00000    0.00061   -1.50934
 55 Ti   -0.00000    0.01379    1.93729
 56 Ti    0.00000   -0.19304   -1.57935
 57 O    -0.83377   -0.02671    0.12968
 58 O     0.83377   -0.02671    0.12968
 59 O    -0.00000    0.07163   -0.71949
 60 O     0.00000   -0.05606    0.25818
 61 Ti   -0.00000    0.01383   -0.54865
 62 Ti   -0.00000    0.11241   -0.64117
 63 O    -0.00178    0.02417    0.16451
 64 O     0.00178    0.02417    0.16451
 65 O     0.00000   -0.14255    0.63025
 66 O     0.00000   -0.35406    0.66962
 67 Ti   -0.00000    0.33159   -0.93000
 68 Ti   -0.00000    2.47162   -1.14790
 69 O    -0.47199   -1.49326    1.07644
 70 O     0.47199   -1.49326    1.07644
 71 O     0.00000   -0.60450    0.43502
 72 N    -0.00000    1.51720   -1.77498
 73 N    -0.00000    1.06799    2.30118
 74 O     0.00000   -2.53846   -0.42621

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.307116   25.521061    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.340334   24.987033    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.574866   24.818683    ( 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  21:34:13  -2.63   +inf  -609.969751    3      1      
iter:   2  21:36:13  -3.18  -3.22  -609.996647    4      1      
iter:   3  21:38:10  -3.51  -3.33  -609.987462    3      1      
iter:   4  21:40:08  -3.71  -3.54  -609.986799    3      1      
iter:   5  21:42:11  -3.72  -3.64  -609.982938    3      1      
iter:   6  21:44:10  -3.86  -3.83  -609.984258    3      1      
iter:   7  21:46:13  -4.03  -3.98  -609.984417    3      1      
iter:   8  21:48:14  -4.45  -4.02  -609.983032    3      1      
iter:   9  21:50:17  -4.70  -4.13  -609.982356    3      1      
iter:  10  21:52:24  -4.89  -4.17  -609.983330    3      1      
iter:  11  21:54:30  -5.54  -4.21  -609.983353    3      1      
iter:  12  21:56:33  -5.57  -4.26  -609.983188    3      1      
iter:  13  21:58:38  -5.96  -4.45  -609.982989    3      1      
iter:  14  22:00:43  -6.22  -4.56  -609.983060    2      1      
iter:  15  22:02:48  -6.14  -4.63  -609.983169    3      1      
iter:  16  22:04:53  -6.42  -4.84  -609.983226    2      1      
iter:  17  22:06:56  -6.54  -4.92  -609.983098    2      1      
iter:  18  22:08:58  -7.22  -4.97  -609.983115    2      1      
iter:  19  22:10:45  -7.36  -5.03  -609.983101    2      1      
iter:  20  22:12:34  -7.24  -5.31  -609.983089    2      1      
iter:  21  22:14:23  -7.66  -5.30  -609.983106    2      1      

Converged after 21 iterations.

Dipole moment: (-53.287188, -64.636175, 1.124283) |e|*Ang

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

Kinetic:       +648.826801
Potential:     -803.121445
External:        +0.000000
XC:            -486.326737
Entropy (-ST):   -0.382008
Local:          +30.829279
--------------------------
Free energy:   -610.174110
Extrapolated:  -609.983106

Fermi level: -5.49373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.90135    0.21851
  0   297     -5.48333    0.10534
  0   298     -5.37066    0.05024
  0   299     -5.32501    0.03470

  1   296     -5.92876    0.43878
  1   297     -5.52911    0.26113
  1   298     -5.36295    0.09461
  1   299     -5.34138    0.07954



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25835
  1 Ti    0.00000   -0.04973   -3.65791
  2 Ti    0.00000   -0.00358    2.98460
  3 O    -2.48512    0.00355   -0.94015
  4 O     2.48512    0.00355   -0.94015
  5 O    -0.00000    0.00227    1.45377
  6 O    -0.00000    0.01295   -1.50912
  7 Ti   -0.00000    0.02174    1.95876
  8 Ti   -0.00000    0.00057   -1.45091
  9 O    -0.84868    0.06543    0.17850
 10 O     0.84868    0.06543    0.17850
 11 O     0.00000   -0.01237   -0.83589
 12 O     0.00000   -0.08023    0.12284
 13 Ti   -0.00000    0.46963   -0.00569
 14 Ti   -0.00000    0.05574   -0.61366
 15 O    -0.04287   -0.10559    0.06151
 16 O     0.04287   -0.10559    0.06151
 17 O     0.00000   -0.08544   -1.35113
 18 O    -0.00000    0.02377    0.74022
 19 Ti   -0.00000    0.27158   -0.84391
 20 Ru    0.00000   -0.82773    0.05268
 21 O     0.39934   -0.88144    0.22856
 22 O    -0.39934   -0.88144    0.22856
 23 O    -0.00000    0.24184    0.24973
 24 O     0.00000   -0.01039    2.24833
 25 Ti   -0.00000    0.02289   -3.67342
 26 Ti   -0.00000    0.00546    2.98508
 27 O    -2.48253   -0.00091   -0.93855
 28 O     2.48253   -0.00091   -0.93855
 29 O     0.00000   -0.00938    1.37938
 30 O     0.00000   -0.00873   -1.50399
 31 Ti    0.00000   -0.03596    1.96448
 32 Ti   -0.00000    0.18517   -1.69336
 33 O    -0.90207   -0.00991    0.22996
 34 O     0.90207   -0.00991    0.22996
 35 O     0.00000   -0.00627   -0.72532
 36 O    -0.00000    0.03701    0.23790
 37 Ti    0.00000   -0.45801    0.03519
 38 Ti    0.00000   -0.10885   -0.61192
 39 O    -0.10490    0.09251    0.04588
 40 O     0.10490    0.09251    0.04588
 41 O    -0.00000    0.14986    0.46051
 42 O    -0.00000    0.12625    0.59169
 43 Ti    0.00000   -0.49128   -0.92931
 44 Ti    0.00000   -1.01391   -2.65572
 45 O    -0.22417    2.12032    0.87966
 46 O     0.22417    2.12032    0.87966
 47 O    -0.00000    0.35471    0.86542
 48 O    -0.00000    0.00526    2.24312
 49 Ti   -0.00000    0.02569   -3.62385
 50 Ti    0.00000   -0.00183    2.99020
 51 O    -2.48687   -0.00240   -0.94075
 52 O     2.48687   -0.00240   -0.94075
 53 O    -0.00000    0.01698    1.30377
 54 O    -0.00000    0.00060   -1.50910
 55 Ti   -0.00000    0.01381    1.93706
 56 Ti    0.00000   -0.19298   -1.57995
 57 O    -0.83379   -0.02672    0.12973
 58 O     0.83379   -0.02672    0.12973
 59 O    -0.00000    0.07164   -0.71921
 60 O     0.00000   -0.05598    0.25855
 61 Ti   -0.00000    0.01360   -0.54827
 62 Ti   -0.00000    0.11248   -0.64082
 63 O    -0.00174    0.02422    0.16469
 64 O     0.00174    0.02422    0.16469
 65 O     0.00000   -0.14253    0.63045
 66 O     0.00000   -0.35394    0.67004
 67 Ti   -0.00000    0.33066   -0.92864
 68 Ti   -0.00000    2.47133   -1.14739
 69 O    -0.47214   -1.49278    1.07781
 70 O     0.47214   -1.49278    1.07781
 71 O     0.00000   -0.60394    0.43725
 72 N    -0.00000    1.74033   -2.07922
 73 N    -0.00000    0.95542    2.71447
 74 O     0.00000   -2.62289   -0.58008

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.305817   25.524611    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.332717   24.969471    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.573868   24.822654    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:35:49  -2.70   +inf  -609.902822    3      1      
iter:   2  22:37:47  -3.25  -3.23  -609.928920    4      1      
iter:   3  22:39:43  -3.59  -3.33  -609.919177    3      1      
iter:   4  22:41:43  -3.78  -3.57  -609.918432    3      1      
iter:   5  22:43:43  -3.76  -3.67  -609.915262    3      1      
iter:   6  22:45:43  -3.92  -3.84  -609.916327    3      1      
iter:   7  22:47:44  -4.11  -4.02  -609.916401    3      1      
iter:   8  22:49:43  -4.57  -4.05  -609.915217    3      1      
iter:   9  22:51:40  -4.69  -4.18  -609.914970    3      1      
iter:  10  22:53:35  -5.00  -4.17  -609.915759    3      1      
iter:  11  22:55:36  -5.64  -4.25  -609.915661    3      1      
iter:  12  22:57:37  -5.66  -4.30  -609.915583    2      1      
iter:  13  22:59:35  -5.98  -4.41  -609.915460    3      1      
iter:  14  23:01:39  -6.31  -4.62  -609.915489    2      1      
iter:  15  23:03:41  -6.05  -4.64  -609.915298    3      1      
iter:  16  23:05:45  -6.09  -4.71  -609.915366    3      1      
iter:  17  23:07:47  -6.64  -5.04  -609.915357    2      1      
iter:  18  23:09:43  -7.19  -5.06  -609.915368    2      1      
iter:  19  23:11:30  -7.55  -5.12  -609.915350    2      1      

Converged after 19 iterations.

Dipole moment: (-53.287171, -64.685813, 1.122654) |e|*Ang

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

Kinetic:       +648.242661
Potential:     -802.646816
External:        +0.000000
XC:            -486.148283
Entropy (-ST):   -0.382040
Local:          +30.828109
--------------------------
Free energy:   -610.106370
Extrapolated:  -609.915350

Fermi level: -5.49517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.90276    0.21851
  0   297     -5.48490    0.10541
  0   298     -5.37215    0.05026
  0   299     -5.32610    0.03460

  1   296     -5.93018    0.43878
  1   297     -5.53054    0.26112
  1   298     -5.36443    0.09463
  1   299     -5.34290    0.07959



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25880
  1 Ti    0.00000   -0.04972   -3.65757
  2 Ti    0.00000   -0.00358    2.98490
  3 O    -2.48529    0.00355   -0.94010
  4 O     2.48529    0.00355   -0.94010
  5 O    -0.00000    0.00228    1.45397
  6 O    -0.00000    0.01295   -1.50919
  7 Ti   -0.00000    0.02181    1.95890
  8 Ti   -0.00000    0.00057   -1.45090
  9 O    -0.84867    0.06548    0.17851
 10 O     0.84867    0.06548    0.17851
 11 O     0.00000   -0.01237   -0.83588
 12 O     0.00000   -0.08027    0.12288
 13 Ti   -0.00000    0.46999   -0.00567
 14 Ti   -0.00000    0.05573   -0.61385
 15 O    -0.04278   -0.10557    0.06154
 16 O     0.04278   -0.10557    0.06154
 17 O     0.00000   -0.08544   -1.35090
 18 O    -0.00000    0.02354    0.74008
 19 Ti   -0.00000    0.27196   -0.84633
 20 Ru    0.00000   -0.82572    0.04746
 21 O     0.39949   -0.88176    0.22803
 22 O    -0.39949   -0.88176    0.22803
 23 O    -0.00000    0.24113    0.24731
 24 O     0.00000   -0.01041    2.24877
 25 Ti   -0.00000    0.02287   -3.67307
 26 Ti   -0.00000    0.00545    2.98537
 27 O    -2.48270   -0.00091   -0.93850
 28 O     2.48270   -0.00091   -0.93850
 29 O     0.00000   -0.00940    1.37956
 30 O     0.00000   -0.00874   -1.50408
 31 Ti    0.00000   -0.03602    1.96462
 32 Ti   -0.00000    0.18511   -1.69344
 33 O    -0.90205   -0.00995    0.22997
 34 O     0.90205   -0.00995    0.22997
 35 O     0.00000   -0.00632   -0.72531
 36 O    -0.00000    0.03691    0.23798
 37 Ti    0.00000   -0.45852    0.03530
 38 Ti    0.00000   -0.10900   -0.61208
 39 O    -0.10479    0.09248    0.04590
 40 O     0.10479    0.09248    0.04590
 41 O    -0.00000    0.14996    0.46043
 42 O    -0.00000    0.12632    0.59155
 43 Ti    0.00000   -0.49062   -0.93059
 44 Ti    0.00000   -1.01817   -2.65319
 45 O    -0.22452    2.12013    0.87761
 46 O     0.22452    2.12013    0.87761
 47 O    -0.00000    0.35536    0.86290
 48 O    -0.00000    0.00527    2.24357
 49 Ti   -0.00000    0.02569   -3.62353
 50 Ti    0.00000   -0.00182    2.99049
 51 O    -2.48706   -0.00240   -0.94070
 52 O     2.48706   -0.00240   -0.94070
 53 O    -0.00000    0.01700    1.30394
 54 O    -0.00000    0.00061   -1.50919
 55 Ti   -0.00000    0.01380    1.93714
 56 Ti    0.00000   -0.19292   -1.58001
 57 O    -0.83376   -0.02672    0.12972
 58 O     0.83376   -0.02672    0.12972
 59 O    -0.00000    0.07169   -0.71919
 60 O     0.00000   -0.05586    0.25859
 61 Ti   -0.00000    0.01366   -0.54854
 62 Ti   -0.00000    0.11265   -0.64106
 63 O    -0.00163    0.02424    0.16475
 64 O     0.00163    0.02424    0.16475
 65 O     0.00000   -0.14249    0.63092
 66 O     0.00000   -0.35383    0.67004
 67 Ti   -0.00000    0.32970   -0.93028
 68 Ti   -0.00000    2.47058   -1.15014
 69 O    -0.47237   -1.49280    1.07635
 70 O     0.47237   -1.49280    1.07635
 71 O     0.00000   -0.60377    0.43608
 72 N    -0.00000    1.93318   -2.36198
 73 N    -0.00000    0.84431    3.10284
 74 O     0.00000   -2.70645   -0.71861

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.303990   25.526521    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.325027   24.952918    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.572306   24.826336    ( 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  23:21:26  -2.79   +inf  -609.836241    3      1      
iter:   2  23:23:29  -3.35  -3.30  -609.856708    3      1      
iter:   3  23:25:33  -3.69  -3.42  -609.850216    3      1      
iter:   4  23:27:35  -3.87  -3.61  -609.849996    3      1      
iter:   5  23:29:41  -3.84  -3.73  -609.847890    3      1      
iter:   6  23:31:46  -4.01  -3.88  -609.848367    3      1      
iter:   7  23:33:50  -4.22  -4.07  -609.848404    3      1      
iter:   8  23:35:53  -4.71  -4.10  -609.847620    3      1      
iter:   9  23:38:03  -4.72  -4.25  -609.847769    3      1      
iter:  10  23:40:07  -5.23  -4.21  -609.848208    3      1      
iter:  11  23:42:11  -5.56  -4.28  -609.848184    2      1      
iter:  12  23:44:12  -5.99  -4.32  -609.847995    2      1      
iter:  13  23:46:14  -5.90  -4.42  -609.847784    2      1      
iter:  14  23:48:19  -6.08  -4.76  -609.847948    3      1      
iter:  15  23:50:22  -6.68  -4.85  -609.847862    2      1      
iter:  16  23:52:22  -6.93  -5.09  -609.847843    2      1      
iter:  17  23:54:25  -7.48  -5.13  -609.847815    2      1      

Converged after 17 iterations.

Dipole moment: (-53.287156, -64.750037, 1.121182) |e|*Ang

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

Kinetic:       +647.703719
Potential:     -802.204293
External:        +0.000000
XC:            -485.982246
Entropy (-ST):   -0.382118
Local:          +30.826064
--------------------------
Free energy:   -610.038874
Extrapolated:  -609.847815

Fermi level: -5.49655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.90408    0.21851
  0   297     -5.48639    0.10547
  0   298     -5.37359    0.05028
  0   299     -5.32705    0.03447

  1   296     -5.93152    0.43878
  1   297     -5.53193    0.26113
  1   298     -5.36585    0.09466
  1   299     -5.34432    0.07961



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25903
  1 Ti    0.00000   -0.04971   -3.65678
  2 Ti    0.00000   -0.00358    2.98550
  3 O    -2.48553    0.00355   -0.93967
  4 O     2.48553    0.00355   -0.93967
  5 O    -0.00000    0.00228    1.45451
  6 O    -0.00000    0.01295   -1.50917
  7 Ti   -0.00000    0.02162    1.95874
  8 Ti   -0.00000    0.00062   -1.45063
  9 O    -0.84866    0.06541    0.17853
 10 O     0.84866    0.06541    0.17853
 11 O     0.00000   -0.01237   -0.83623
 12 O     0.00000   -0.08023    0.12240
 13 Ti   -0.00000    0.46954   -0.00678
 14 Ti   -0.00000    0.05591   -0.61470
 15 O    -0.04291   -0.10572    0.06124
 16 O     0.04291   -0.10572    0.06124
 17 O     0.00000   -0.08523   -1.35158
 18 O    -0.00000    0.02347    0.73956
 19 Ti   -0.00000    0.27290   -0.84686
 20 Ru    0.00000   -0.82342    0.04625
 21 O     0.39971   -0.88193    0.22833
 22 O    -0.39971   -0.88193    0.22833
 23 O    -0.00000    0.24041    0.24647
 24 O     0.00000   -0.01042    2.24900
 25 Ti   -0.00000    0.02289   -3.67230
 26 Ti   -0.00000    0.00547    2.98601
 27 O    -2.48295   -0.00091   -0.93807
 28 O     2.48295   -0.00091   -0.93807
 29 O     0.00000   -0.00941    1.38015
 30 O     0.00000   -0.00873   -1.50404
 31 Ti    0.00000   -0.03579    1.96453
 32 Ti   -0.00000    0.18532   -1.69288
 33 O    -0.90205   -0.00989    0.23001
 34 O     0.90205   -0.00989    0.23001
 35 O     0.00000   -0.00622   -0.72556
 36 O    -0.00000    0.03708    0.23768
 37 Ti    0.00000   -0.45834    0.03403
 38 Ti    0.00000   -0.10886   -0.61303
 39 O    -0.10493    0.09263    0.04559
 40 O     0.10493    0.09263    0.04559
 41 O    -0.00000    0.15010    0.45974
 42 O    -0.00000    0.12639    0.59089
 43 Ti    0.00000   -0.48997   -0.92993
 44 Ti    0.00000   -1.02198   -2.64703
 45 O    -0.22483    2.11976    0.87649
 46 O     0.22483    2.11976    0.87649
 47 O    -0.00000    0.35576    0.86158
 48 O    -0.00000    0.00529    2.24381
 49 Ti   -0.00000    0.02567   -3.62269
 50 Ti    0.00000   -0.00185    2.99114
 51 O    -2.48732   -0.00240   -0.94025
 52 O     2.48732   -0.00240   -0.94025
 53 O    -0.00000    0.01700    1.30455
 54 O    -0.00000    0.00059   -1.50916
 55 Ti   -0.00000    0.01376    1.93724
 56 Ti    0.00000   -0.19318   -1.57950
 57 O    -0.83380   -0.02672    0.12985
 58 O     0.83380   -0.02672    0.12985
 59 O    -0.00000    0.07158   -0.71947
 60 O     0.00000   -0.05612    0.25836
 61 Ti   -0.00000    0.01401   -0.55014
 62 Ti   -0.00000    0.11234   -0.64222
 63 O    -0.00167    0.02423    0.16440
 64 O     0.00167    0.02423    0.16440
 65 O     0.00000   -0.14266    0.63074
 66 O     0.00000   -0.35393    0.66939
 67 Ti   -0.00000    0.32807   -0.93047
 68 Ti   -0.00000    2.46971   -1.15159
 69 O    -0.47234   -1.49276    1.07587
 70 O     0.47234   -1.49276    1.07587
 71 O     0.00000   -0.60345    0.43605
 72 N    -0.00000    2.07830   -2.60562
 73 N    -0.00000    0.85331    3.40434
 74 O     0.00000   -2.79176   -0.83798

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.301673   25.526521    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.317850   24.937537    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.569636   24.829721    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:10:57  -2.90   +inf  -609.776410    3      1      
iter:   2  00:13:03  -3.48  -3.41  -609.791497    3      1      
iter:   3  00:15:10  -3.82  -3.52  -609.787006    3      1      
iter:   4  00:17:17  -3.98  -3.71  -609.787264    3      1      
iter:   5  00:19:24  -3.94  -3.85  -609.786490    3      1      
iter:   6  00:21:28  -4.17  -3.96  -609.786250    3      1      
iter:   7  00:23:32  -4.40  -4.17  -609.786334    3      1      
iter:   8  00:25:35  -4.92  -4.18  -609.786412    3      1      
iter:   9  00:27:36  -4.87  -4.34  -609.786547    3      1      
iter:  10  00:29:36  -5.51  -4.32  -609.786498    2      1      
iter:  11  00:31:37  -5.62  -4.45  -609.786409    2      1      
iter:  12  00:33:38  -6.06  -4.57  -609.786527    2      1      
iter:  13  00:35:37  -6.46  -4.51  -609.786427    2      1      
iter:  14  00:37:38  -6.08  -4.60  -609.786388    3      1      
iter:  15  00:39:32  -6.30  -4.80  -609.786286    2      1      
iter:  16  00:41:18  -6.70  -4.99  -609.786305    2      1      
iter:  17  00:43:06  -7.19  -5.16  -609.786293    2      1      
iter:  18  00:44:42  -7.48  -5.21  -609.786324    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287206, -64.826899, 1.117732) |e|*Ang

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

Kinetic:       +647.269514
Potential:     -801.838447
External:        +0.000000
XC:            -485.850243
Entropy (-ST):   -0.382437
Local:          +30.824071
--------------------------
Free energy:   -609.977542
Extrapolated:  -609.786324

Fermi level: -5.50006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.90738    0.21850
  0   297     -5.48996    0.10550
  0   298     -5.37720    0.05032
  0   299     -5.33005    0.03432

  1   296     -5.93478    0.43877
  1   297     -5.53542    0.26110
  1   298     -5.36946    0.09473
  1   299     -5.34781    0.07959



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25874
  1 Ti    0.00000   -0.04972   -3.65823
  2 Ti    0.00000   -0.00358    2.98384
  3 O    -2.48513    0.00355   -0.94026
  4 O     2.48513    0.00355   -0.94026
  5 O    -0.00000    0.00228    1.45399
  6 O    -0.00000    0.01296   -1.50889
  7 Ti   -0.00000    0.02182    1.95849
  8 Ti   -0.00000    0.00056   -1.45152
  9 O    -0.84869    0.06544    0.17850
 10 O     0.84869    0.06544    0.17850
 11 O     0.00000   -0.01238   -0.83596
 12 O     0.00000   -0.08024    0.12293
 13 Ti   -0.00000    0.47010   -0.00565
 14 Ti   -0.00000    0.05574   -0.61324
 15 O    -0.04282   -0.10568    0.06158
 16 O     0.04282   -0.10568    0.06158
 17 O     0.00000   -0.08511   -1.35314
 18 O    -0.00000    0.02330    0.73969
 19 Ti   -0.00000    0.27282   -0.84434
 20 Ru    0.00000   -0.82298    0.04880
 21 O     0.39961   -0.88221    0.23010
 22 O    -0.39961   -0.88221    0.23010
 23 O    -0.00000    0.23972    0.24727
 24 O     0.00000   -0.01041    2.24873
 25 Ti   -0.00000    0.02287   -3.67373
 26 Ti   -0.00000    0.00545    2.98431
 27 O    -2.48254   -0.00091   -0.93866
 28 O     2.48254   -0.00091   -0.93866
 29 O     0.00000   -0.00940    1.37963
 30 O     0.00000   -0.00873   -1.50377
 31 Ti    0.00000   -0.03603    1.96420
 32 Ti   -0.00000    0.18509   -1.69411
 33 O    -0.90207   -0.00991    0.22995
 34 O     0.90207   -0.00991    0.22995
 35 O     0.00000   -0.00625   -0.72540
 36 O    -0.00000    0.03699    0.23814
 37 Ti    0.00000   -0.45859    0.03549
 38 Ti    0.00000   -0.10904   -0.61129
 39 O    -0.10480    0.09258    0.04590
 40 O     0.10480    0.09258    0.04590
 41 O    -0.00000    0.15020    0.46112
 42 O    -0.00000    0.12654    0.59101
 43 Ti    0.00000   -0.48985   -0.92683
 44 Ti    0.00000   -1.02386   -2.64073
 45 O    -0.22499    2.11971    0.87711
 46 O     0.22499    2.11971    0.87711
 47 O    -0.00000    0.35578    0.86208
 48 O    -0.00000    0.00528    2.24351
 49 Ti   -0.00000    0.02569   -3.62419
 50 Ti    0.00000   -0.00183    2.98943
 51 O    -2.48690   -0.00240   -0.94086
 52 O     2.48690   -0.00240   -0.94086
 53 O    -0.00000    0.01699    1.30401
 54 O    -0.00000    0.00059   -1.50888
 55 Ti   -0.00000    0.01380    1.93672
 56 Ti    0.00000   -0.19290   -1.58068
 57 O    -0.83378   -0.02672    0.12970
 58 O     0.83378   -0.02672    0.12970
 59 O    -0.00000    0.07162   -0.71927
 60 O     0.00000   -0.05589    0.25881
 61 Ti   -0.00000    0.01352   -0.54822
 62 Ti   -0.00000    0.11269   -0.64046
 63 O    -0.00154    0.02427    0.16484
 64 O     0.00154    0.02427    0.16484
 65 O     0.00000   -0.14257    0.63110
 66 O     0.00000   -0.35367    0.66973
 67 Ti   -0.00000    0.32806   -0.92775
 68 Ti   -0.00000    2.46952   -1.14976
 69 O    -0.47287   -1.49250    1.07681
 70 O     0.47287   -1.49250    1.07681
 71 O     0.00000   -0.60325    0.43768
 72 N    -0.00000    2.17409   -2.81105
 73 N    -0.00000    0.79024    3.76314
 74 O     0.00000   -2.81956   -0.94580

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.298448   25.525238    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.310929   24.924152    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.566986   24.832910    ( 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  00:50:33  -3.00   +inf  -609.720245    3      1      
iter:   2  00:52:36  -3.60  -3.38  -609.736363    3      1      
iter:   3  00:54:36  -3.95  -3.47  -609.730122    3      1      
iter:   4  00:56:41  -4.09  -3.74  -609.730225    3      1      
iter:   5  00:58:43  -4.06  -3.91  -609.730085    3      1      
iter:   6  01:00:45  -4.22  -4.00  -609.729747    3      1      
iter:   7  01:02:43  -4.52  -4.20  -609.730002    3      1      
iter:   8  01:04:44  -5.16  -4.21  -609.729942    3      1      
iter:   9  01:06:44  -5.14  -4.42  -609.730280    3      1      
iter:  10  01:08:48  -5.16  -4.37  -609.730106    3      1      
iter:  11  01:10:50  -5.82  -4.51  -609.730120    2      1      
iter:  12  01:12:53  -6.20  -4.54  -609.730103    3      1      
iter:  13  01:14:53  -6.31  -4.64  -609.730184    2      1      
iter:  14  01:16:55  -6.70  -4.81  -609.730070    2      1      
iter:  15  01:18:47  -7.29  -4.95  -609.730089    2      1      
iter:  16  01:20:36  -7.27  -5.02  -609.730058    2      1      
iter:  17  01:22:22  -7.10  -5.10  -609.730068    2      1      
iter:  18  01:23:57  -7.54  -5.33  -609.730060    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287203, -64.926539, 1.111727) |e|*Ang

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

Kinetic:       +646.885481
Potential:     -801.518862
External:        +0.000000
XC:            -485.726974
Entropy (-ST):   -0.383258
Local:          +30.821924
--------------------------
Free energy:   -609.921689
Extrapolated:  -609.730060

Fermi level: -5.50589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.91287    0.21849
  0   297     -5.49579    0.10550
  0   298     -5.38299    0.05030
  0   299     -5.33548    0.03421

  1   296     -5.94031    0.43875
  1   297     -5.54116    0.26101
  1   298     -5.37521    0.09468
  1   299     -5.35379    0.07970



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25876
  1 Ti    0.00000   -0.04971   -3.65773
  2 Ti    0.00000   -0.00358    2.98461
  3 O    -2.48534    0.00355   -0.93991
  4 O     2.48534    0.00355   -0.93991
  5 O    -0.00000    0.00228    1.45440
  6 O    -0.00000    0.01295   -1.50909
  7 Ti   -0.00000    0.02169    1.95842
  8 Ti   -0.00000    0.00058   -1.45112
  9 O    -0.84870    0.06540    0.17851
 10 O     0.84870    0.06540    0.17851
 11 O     0.00000   -0.01238   -0.83620
 12 O     0.00000   -0.08021    0.12260
 13 Ti   -0.00000    0.46944   -0.00662
 14 Ti   -0.00000    0.05586   -0.61344
 15 O    -0.04275   -0.10577    0.06135
 16 O     0.04275   -0.10577    0.06135
 17 O     0.00000   -0.08474   -1.35237
 18 O    -0.00000    0.02331    0.73872
 19 Ti   -0.00000    0.27382   -0.84387
 20 Ru    0.00000   -0.82155    0.04663
 21 O     0.39896   -0.88161    0.22975
 22 O    -0.39896   -0.88161    0.22975
 23 O    -0.00000    0.23932    0.24435
 24 O     0.00000   -0.01042    2.24872
 25 Ti   -0.00000    0.02287   -3.67326
 26 Ti   -0.00000    0.00546    2.98509
 27 O    -2.48275   -0.00091   -0.93832
 28 O     2.48275   -0.00091   -0.93832
 29 O     0.00000   -0.00940    1.38008
 30 O     0.00000   -0.00872   -1.50396
 31 Ti    0.00000   -0.03589    1.96418
 32 Ti   -0.00000    0.18525   -1.69351
 33 O    -0.90208   -0.00988    0.22998
 34 O     0.90208   -0.00988    0.22998
 35 O     0.00000   -0.00622   -0.72554
 36 O    -0.00000    0.03705    0.23800
 37 Ti    0.00000   -0.45818    0.03446
 38 Ti    0.00000   -0.10888   -0.61161
 39 O    -0.10474    0.09268    0.04568
 40 O     0.10474    0.09268    0.04568
 41 O    -0.00000    0.15023    0.46097
 42 O    -0.00000    0.12668    0.59002
 43 Ti    0.00000   -0.48948   -0.92532
 44 Ti    0.00000   -1.02727   -2.63554
 45 O    -0.22632    2.11910    0.87590
 46 O     0.22632    2.11910    0.87590
 47 O    -0.00000    0.35610    0.85998
 48 O    -0.00000    0.00528    2.24351
 49 Ti   -0.00000    0.02568   -3.62368
 50 Ti    0.00000   -0.00183    2.99022
 51 O    -2.48711   -0.00240   -0.94050
 52 O     2.48711   -0.00240   -0.94050
 53 O    -0.00000    0.01699    1.30447
 54 O    -0.00000    0.00058   -1.50907
 55 Ti   -0.00000    0.01379    1.93685
 56 Ti    0.00000   -0.19308   -1.58010
 57 O    -0.83382   -0.02672    0.12981
 58 O     0.83382   -0.02672    0.12981
 59 O    -0.00000    0.07159   -0.71942
 60 O     0.00000   -0.05601    0.25870
 61 Ti   -0.00000    0.01387   -0.54944
 62 Ti   -0.00000    0.11236   -0.64098
 63 O    -0.00146    0.02427    0.16457
 64 O     0.00146    0.02427    0.16457
 65 O     0.00000   -0.14265    0.63097
 66 O     0.00000   -0.35368    0.66871
 67 Ti   -0.00000    0.32669   -0.92704
 68 Ti   -0.00000    2.46883   -1.15029
 69 O    -0.47348   -1.49276    1.07632
 70 O     0.47348   -1.49276    1.07632
 71 O     0.00000   -0.60316    0.43621
 72 N    -0.00000    2.26687   -2.98171
 73 N    -0.00000    0.75344    3.94400
 74 O     0.00000   -2.88318   -1.03746

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.294866   25.522463    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.304543   24.911398    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.563661   24.835756    ( 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  -3.06   +inf  -609.670297    3      1      
iter:   2  01:32:26  -3.69  -3.50  -609.681374    3      1      
iter:   3  01:34:31  -4.04  -3.61  -609.677846    3      1      
iter:   4  01:36:38  -4.12  -3.83  -609.678831    3      1      
iter:   5  01:38:41  -4.17  -4.04  -609.679017    3      1      
iter:   6  01:40:44  -4.38  -4.08  -609.678670    3      1      
iter:   7  01:42:42  -4.71  -4.26  -609.679099    3      1      
iter:   8  01:44:44  -5.21  -4.29  -609.679455    2      1      
iter:   9  01:46:46  -5.29  -4.43  -609.678979    3      1      
iter:  10  01:48:46  -5.88  -4.55  -609.679055    2      1      
iter:  11  01:50:48  -6.15  -4.66  -609.679008    2      1      
iter:  12  01:52:47  -6.59  -4.82  -609.679229    2      1      
iter:  13  01:54:50  -6.76  -4.86  -609.679164    2      1      
iter:  14  01:56:50  -6.78  -5.05  -609.679033    2      1      
iter:  15  01:58:50  -7.24  -5.12  -609.679047    2      1      
iter:  16  02:00:39  -7.49  -5.31  -609.679080    2      1      

Converged after 16 iterations.

Dipole moment: (-53.287216, -65.034102, 1.102523) |e|*Ang

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

Kinetic:       +646.572628
Potential:     -801.252555
External:        +0.000000
XC:            -485.627817
Entropy (-ST):   -0.384713
Local:          +30.821020
--------------------------
Free energy:   -609.871436
Extrapolated:  -609.679080

Fermi level: -5.51514

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92132    0.21846
  0   297     -5.50497    0.10547
  0   298     -5.39214    0.05026
  0   299     -5.34422    0.03406

  1   296     -5.94877    0.43870
  1   297     -5.55027    0.26086
  1   298     -5.38433    0.09458
  1   299     -5.36308    0.07972



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25865
  1 Ti    0.00000   -0.04970   -3.65786
  2 Ti    0.00000   -0.00358    2.98418
  3 O    -2.48517    0.00355   -0.93981
  4 O     2.48517    0.00355   -0.93981
  5 O    -0.00000    0.00228    1.45452
  6 O    -0.00000    0.01295   -1.50895
  7 Ti   -0.00000    0.02170    1.95873
  8 Ti   -0.00000    0.00058   -1.45101
  9 O    -0.84876    0.06540    0.17862
 10 O     0.84876    0.06540    0.17862
 11 O     0.00000   -0.01237   -0.83619
 12 O     0.00000   -0.08015    0.12277
 13 Ti   -0.00000    0.46927   -0.00682
 14 Ti   -0.00000    0.05578   -0.61289
 15 O    -0.04249   -0.10570    0.06132
 16 O     0.04249   -0.10570    0.06132
 17 O     0.00000   -0.08440   -1.35128
 18 O    -0.00000    0.02333    0.73762
 19 Ti   -0.00000    0.27462   -0.84111
 20 Ru    0.00000   -0.82168    0.04529
 21 O     0.39792   -0.88061    0.22926
 22 O    -0.39792   -0.88061    0.22926
 23 O    -0.00000    0.23904    0.24192
 24 O     0.00000   -0.01041    2.24862
 25 Ti   -0.00000    0.02287   -3.67338
 26 Ti   -0.00000    0.00546    2.98467
 27 O    -2.48258   -0.00091   -0.93822
 28 O     2.48258   -0.00091   -0.93822
 29 O     0.00000   -0.00939    1.38021
 30 O     0.00000   -0.00871   -1.50381
 31 Ti    0.00000   -0.03590    1.96448
 32 Ti   -0.00000    0.18522   -1.69347
 33 O    -0.90214   -0.00987    0.23009
 34 O     0.90214   -0.00987    0.23009
 35 O     0.00000   -0.00623   -0.72552
 36 O    -0.00000    0.03698    0.23819
 37 Ti    0.00000   -0.45823    0.03407
 38 Ti    0.00000   -0.10888   -0.61120
 39 O    -0.10444    0.09263    0.04565
 40 O     0.10444    0.09263    0.04565
 41 O    -0.00000    0.15012    0.46120
 42 O    -0.00000    0.12671    0.58897
 43 Ti    0.00000   -0.48981   -0.92210
 44 Ti    0.00000   -1.02979   -2.62961
 45 O    -0.22790    2.11855    0.87495
 46 O     0.22790    2.11855    0.87495
 47 O    -0.00000    0.35610    0.85821
 48 O    -0.00000    0.00528    2.24342
 49 Ti   -0.00000    0.02569   -3.62380
 50 Ti    0.00000   -0.00183    2.98979
 51 O    -2.48694   -0.00240   -0.94041
 52 O     2.48694   -0.00240   -0.94041
 53 O    -0.00000    0.01698    1.30460
 54 O    -0.00000    0.00058   -1.50892
 55 Ti   -0.00000    0.01378    1.93710
 56 Ti    0.00000   -0.19305   -1.58005
 57 O    -0.83388   -0.02672    0.12991
 58 O     0.83388   -0.02672    0.12991
 59 O    -0.00000    0.07159   -0.71940
 60 O     0.00000   -0.05595    0.25884
 61 Ti   -0.00000    0.01420   -0.54964
 62 Ti   -0.00000    0.11241   -0.64059
 63 O    -0.00127    0.02427    0.16449
 64 O     0.00127    0.02427    0.16449
 65 O     0.00000   -0.14255    0.63091
 66 O     0.00000   -0.35349    0.66774
 67 Ti   -0.00000    0.32652   -0.92450
 68 Ti   -0.00000    2.46843   -1.14928
 69 O    -0.47441   -1.49316    1.07570
 70 O     0.47441   -1.49316    1.07570
 71 O     0.00000   -0.60341    0.43481
 72 N    -0.00000    2.36428   -3.10344
 73 N    -0.00000    0.69958    4.26376
 74 O     0.00000   -2.90485   -1.13905

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.290648   25.518490    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.298735   24.900945    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.559426   24.838280    ( 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  02:10:54  -3.21   +inf  -609.635440    3      1      
iter:   2  02:12:55  -3.87  -3.70  -609.640535    3      1      
iter:   3  02:14:57  -4.21  -3.81  -609.638871    3      1      
iter:   4  02:16:59  -4.14  -3.95  -609.640664    3      1      
iter:   5  02:19:00  -4.51  -4.19  -609.640228    3      1      
iter:   6  02:21:00  -4.77  -4.28  -609.640170    3      1      
iter:   7  02:23:02  -4.97  -4.40  -609.640992    2      1      
iter:   8  02:25:05  -5.36  -4.45  -609.641093    2      1      
iter:   9  02:27:11  -5.75  -4.55  -609.640422    2      1      
iter:  10  02:29:16  -6.21  -4.64  -609.640724    2      1      
iter:  11  02:31:17  -6.56  -4.68  -609.640566    2      1      
iter:  12  02:33:18  -6.96  -5.00  -609.640663    2      1      
iter:  13  02:35:18  -7.05  -5.08  -609.640696    2      1      
iter:  14  02:37:20  -7.25  -5.18  -609.640634    2      1      
iter:  15  02:39:23  -7.33  -5.24  -609.640590    2      1      
iter:  16  02:41:26  -7.30  -5.38  -609.640535    2      1      
iter:  17  02:43:23  -7.78  -5.59  -609.640566    2      1      

Converged after 17 iterations.

Dipole moment: (-53.287258, -65.157524, 1.091170) |e|*Ang

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

Kinetic:       +646.392264
Potential:     -801.092340
External:        +0.000000
XC:            -485.568906
Entropy (-ST):   -0.386151
Local:          +30.821491
--------------------------
Free energy:   -609.833641
Extrapolated:  -609.640566

Fermi level: -5.52632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.93180    0.21844
  0   297     -5.51602    0.10539
  0   298     -5.40325    0.05023
  0   299     -5.35491    0.03392

  1   296     -5.95927    0.43867
  1   297     -5.56131    0.26071
  1   298     -5.39541    0.09451
  1   299     -5.37408    0.07960



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25887
  1 Ti    0.00000   -0.04968   -3.65786
  2 Ti    0.00000   -0.00358    2.98382
  3 O    -2.48496    0.00354   -0.93985
  4 O     2.48496    0.00354   -0.93985
  5 O    -0.00000    0.00228    1.45427
  6 O    -0.00000    0.01295   -1.50898
  7 Ti   -0.00000    0.02178    1.95868
  8 Ti   -0.00000    0.00056   -1.45129
  9 O    -0.84884    0.06540    0.17863
 10 O     0.84884    0.06540    0.17863
 11 O     0.00000   -0.01237   -0.83615
 12 O     0.00000   -0.08008    0.12306
 13 Ti   -0.00000    0.46891   -0.00689
 14 Ti   -0.00000    0.05564   -0.61173
 15 O    -0.04215   -0.10561    0.06133
 16 O     0.04215   -0.10561    0.06133
 17 O     0.00000   -0.08415   -1.35036
 18 O    -0.00000    0.02338    0.73659
 19 Ti   -0.00000    0.27485   -0.83755
 20 Ru    0.00000   -0.82244    0.04598
 21 O     0.39679   -0.87967    0.22877
 22 O    -0.39679   -0.87967    0.22877
 23 O    -0.00000    0.23882    0.23902
 24 O     0.00000   -0.01040    2.24884
 25 Ti   -0.00000    0.02284   -3.67338
 26 Ti   -0.00000    0.00545    2.98429
 27 O    -2.48237   -0.00090   -0.93826
 28 O     2.48237   -0.00090   -0.93826
 29 O     0.00000   -0.00939    1.37995
 30 O     0.00000   -0.00871   -1.50384
 31 Ti    0.00000   -0.03599    1.96440
 32 Ti   -0.00000    0.18514   -1.69388
 33 O    -0.90221   -0.00986    0.23008
 34 O     0.90221   -0.00986    0.23008
 35 O     0.00000   -0.00625   -0.72550
 36 O    -0.00000    0.03683    0.23848
 37 Ti    0.00000   -0.45800    0.03386
 38 Ti    0.00000   -0.10881   -0.61002
 39 O    -0.10400    0.09256    0.04565
 40 O     0.10400    0.09256    0.04565
 41 O    -0.00000    0.14996    0.46207
 42 O    -0.00000    0.12678    0.58813
 43 Ti    0.00000   -0.49019   -0.91839
 44 Ti    0.00000   -1.03133   -2.62467
 45 O    -0.22942    2.11826    0.87436
 46 O     0.22942    2.11826    0.87436
 47 O    -0.00000    0.35592    0.85638
 48 O    -0.00000    0.00527    2.24362
 49 Ti   -0.00000    0.02570   -3.62381
 50 Ti    0.00000   -0.00182    2.98941
 51 O    -2.48672   -0.00240   -0.94045
 52 O     2.48672   -0.00240   -0.94045
 53 O    -0.00000    0.01698    1.30433
 54 O    -0.00000    0.00057   -1.50895
 55 Ti   -0.00000    0.01380    1.93698
 56 Ti    0.00000   -0.19295   -1.58040
 57 O    -0.83395   -0.02673    0.12989
 58 O     0.83395   -0.02673    0.12989
 59 O    -0.00000    0.07161   -0.71938
 60 O     0.00000   -0.05582    0.25902
 61 Ti   -0.00000    0.01442   -0.54926
 62 Ti   -0.00000    0.11244   -0.63935
 63 O    -0.00097    0.02425    0.16448
 64 O     0.00097    0.02425    0.16448
 65 O     0.00000   -0.14249    0.63083
 66 O     0.00000   -0.35319    0.66695
 67 Ti   -0.00000    0.32679   -0.92129
 68 Ti   -0.00000    2.46838   -1.14719
 69 O    -0.47558   -1.49370    1.07553
 70 O     0.47558   -1.49370    1.07553
 71 O     0.00000   -0.60379    0.43310
 72 N    -0.00000    2.45350   -3.16407
 73 N    -0.00000    0.63335    4.44395
 74 O     0.00000   -2.89750   -1.22241

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.291436   25.513915    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.300027   24.893945    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.557557   24.833677    ( 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  02:57:05  -3.63   +inf  -609.641787    3      1      
iter:   2  02:59:07  -4.43  -3.87  -609.638426    3      1      
iter:   3  03:01:08  -4.77  -4.00  -609.638776    3      1      
iter:   4  03:03:09  -4.82  -4.03  -609.636740    2      1      
iter:   5  03:05:12  -5.36  -4.31  -609.638014    3      1      
iter:   6  03:07:14  -5.65  -4.42  -609.637279    2      1      
iter:   7  03:09:14  -5.67  -4.59  -609.636814    2      1      
iter:   8  03:11:18  -6.26  -4.68  -609.636923    2      1      
iter:   9  03:13:21  -6.36  -4.74  -609.637015    2      1      
iter:  10  03:15:25  -6.79  -4.94  -609.637053    2      1      
iter:  11  03:17:30  -7.13  -5.03  -609.636987    2      1      
iter:  12  03:19:34  -7.27  -5.09  -609.637040    2      1      
iter:  13  03:21:29  -7.54  -5.29  -609.637081    2      1      

Converged after 13 iterations.

Dipole moment: (-53.287311, -65.134415, 1.088278) |e|*Ang

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

Kinetic:       +646.446286
Potential:     -801.120541
External:        +0.000000
XC:            -485.592363
Entropy (-ST):   -0.386208
Local:          +30.822640
--------------------------
Free energy:   -609.830185
Extrapolated:  -609.637081

Fermi level: -5.52905

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.93458    0.21844
  0   297     -5.51875    0.10539
  0   298     -5.40602    0.05025
  0   299     -5.35761    0.03391

  1   296     -5.96203    0.43867
  1   297     -5.56404    0.26071
  1   298     -5.39817    0.09452
  1   299     -5.37671    0.07954



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25839
  1 Ti    0.00000   -0.04970   -3.65880
  2 Ti    0.00000   -0.00358    2.98299
  3 O    -2.48471    0.00354   -0.94002
  4 O     2.48471    0.00354   -0.94002
  5 O    -0.00000    0.00228    1.45405
  6 O    -0.00000    0.01295   -1.50894
  7 Ti   -0.00000    0.02175    1.95884
  8 Ti   -0.00000    0.00059   -1.45098
  9 O    -0.84886    0.06540    0.17871
 10 O     0.84886    0.06540    0.17871
 11 O     0.00000   -0.01235   -0.83594
 12 O     0.00000   -0.07998    0.12338
 13 Ti   -0.00000    0.46900   -0.00643
 14 Ti   -0.00000    0.05569   -0.61125
 15 O    -0.04218   -0.10552    0.06154
 16 O     0.04218   -0.10552    0.06154
 17 O     0.00000   -0.08409   -1.35061
 18 O    -0.00000    0.02356    0.73662
 19 Ti   -0.00000    0.27410   -0.83426
 20 Ru    0.00000   -0.82365    0.04607
 21 O     0.39613   -0.87843    0.23043
 22 O    -0.39613   -0.87843    0.23043
 23 O    -0.00000    0.23965    0.24190
 24 O     0.00000   -0.01040    2.24836
 25 Ti   -0.00000    0.02286   -3.67432
 26 Ti   -0.00000    0.00545    2.98348
 27 O    -2.48212   -0.00090   -0.93843
 28 O     2.48212   -0.00090   -0.93843
 29 O     0.00000   -0.00939    1.37974
 30 O     0.00000   -0.00871   -1.50378
 31 Ti    0.00000   -0.03595    1.96461
 32 Ti   -0.00000    0.18516   -1.69354
 33 O    -0.90224   -0.00986    0.23019
 34 O     0.90224   -0.00986    0.23019
 35 O     0.00000   -0.00623   -0.72525
 36 O    -0.00000    0.03686    0.23865
 37 Ti    0.00000   -0.45836    0.03415
 38 Ti    0.00000   -0.10886   -0.60971
 39 O    -0.10403    0.09253    0.04586
 40 O     0.10403    0.09253    0.04586
 41 O    -0.00000    0.14991    0.46191
 42 O    -0.00000    0.12665    0.58814
 43 Ti    0.00000   -0.49049   -0.91616
 44 Ti    0.00000   -1.03028   -2.62229
 45 O    -0.23007    2.11741    0.87703
 46 O     0.23007    2.11741    0.87703
 47 O    -0.00000    0.35485    0.85859
 48 O    -0.00000    0.00527    2.24315
 49 Ti   -0.00000    0.02570   -3.62475
 50 Ti    0.00000   -0.00183    2.98860
 51 O    -2.48647   -0.00240   -0.94062
 52 O     2.48647   -0.00240   -0.94062
 53 O    -0.00000    0.01698    1.30413
 54 O    -0.00000    0.00058   -1.50890
 55 Ti   -0.00000    0.01379    1.93718
 56 Ti    0.00000   -0.19300   -1.58009
 57 O    -0.83397   -0.02673    0.12999
 58 O     0.83397   -0.02673    0.12999
 59 O    -0.00000    0.07158   -0.71916
 60 O     0.00000   -0.05590    0.25921
 61 Ti   -0.00000    0.01464   -0.54917
 62 Ti   -0.00000    0.11244   -0.63898
 63 O    -0.00104    0.02421    0.16460
 64 O     0.00104    0.02421    0.16460
 65 O     0.00000   -0.14241    0.63073
 66 O     0.00000   -0.35312    0.66675
 67 Ti   -0.00000    0.32767   -0.91863
 68 Ti   -0.00000    2.46878   -1.14403
 69 O    -0.47564   -1.49367    1.07655
 70 O     0.47564   -1.49367    1.07655
 71 O     0.00000   -0.60357    0.43392
 72 N    -0.00000    2.52075   -3.22024
 73 N    -0.00000    0.36284    4.58643
 74 O     0.00000   -2.75650   -1.23837

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.294134   25.506956    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.303974   24.887642    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.557370   24.825436    ( 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  03:53:35  -3.38   +inf  -609.659860    2      1      
iter:   2  03:55:39  -4.18  -3.63  -609.652180    3      1      
iter:   3  03:57:41  -4.70  -3.73  -609.652922    2      1      
iter:   4  03:59:42  -4.81  -3.95  -609.649849    2      1      
iter:   5  04:01:40  -4.76  -4.14  -609.651455    3      1      
iter:   6  04:03:40  -5.27  -4.18  -609.651128    2      1      
iter:   7  04:05:41  -5.55  -4.18  -609.649295    3      1      
iter:   8  04:07:42  -5.55  -4.43  -609.649238    3      1      
iter:   9  04:09:44  -6.14  -4.46  -609.649444    2      1      
iter:  10  04:11:41  -6.40  -4.53  -609.649310    2      1      
iter:  11  04:13:33  -6.30  -4.57  -609.649401    3      1      
iter:  12  04:15:28  -6.62  -4.79  -609.649301    2      1      
iter:  13  04:17:24  -6.71  -4.92  -609.649220    2      1      
iter:  14  04:19:19  -7.06  -5.01  -609.649253    2      1      
iter:  15  04:21:11  -7.35  -5.24  -609.649225    2      1      
iter:  16  04:23:05  -7.74  -5.26  -609.649276    2      1      

Converged after 16 iterations.

Dipole moment: (-53.287307, -65.056664, 1.091598) |e|*Ang

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

Kinetic:       +646.666038
Potential:     -801.286386
External:        +0.000000
XC:            -485.657816
Entropy (-ST):   -0.385703
Local:          +30.821740
--------------------------
Free energy:   -609.842128
Extrapolated:  -609.649276

Fermi level: -5.52568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.93152    0.21845
  0   297     -5.51543    0.10542
  0   298     -5.40280    0.05031
  0   299     -5.35422    0.03390

  1   296     -5.95897    0.43868
  1   297     -5.56068    0.26072
  1   298     -5.39495    0.09464
  1   299     -5.37324    0.07948



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25828
  1 Ti    0.00000   -0.04969   -3.65799
  2 Ti    0.00000   -0.00358    2.98342
  3 O    -2.48489    0.00354   -0.93998
  4 O     2.48489    0.00354   -0.93998
  5 O    -0.00000    0.00228    1.45409
  6 O    -0.00000    0.01295   -1.50895
  7 Ti   -0.00000    0.02181    1.95901
  8 Ti   -0.00000    0.00055   -1.45109
  9 O    -0.84885    0.06541    0.17876
 10 O     0.84885    0.06541    0.17876
 11 O     0.00000   -0.01237   -0.83573
 12 O     0.00000   -0.08007    0.12356
 13 Ti   -0.00000    0.46909   -0.00628
 14 Ti   -0.00000    0.05569   -0.61148
 15 O    -0.04222   -0.10556    0.06164
 16 O     0.04222   -0.10556    0.06164
 17 O     0.00000   -0.08393   -1.35154
 18 O    -0.00000    0.02352    0.73768
 19 Ti   -0.00000    0.27240   -0.83718
 20 Ru    0.00000   -0.82384    0.04259
 21 O     0.39669   -0.87878    0.23044
 22 O    -0.39669   -0.87878    0.23044
 23 O    -0.00000    0.24035    0.24397
 24 O     0.00000   -0.01040    2.24826
 25 Ti   -0.00000    0.02284   -3.67352
 26 Ti   -0.00000    0.00544    2.98388
 27 O    -2.48230   -0.00090   -0.93838
 28 O     2.48230   -0.00090   -0.93838
 29 O     0.00000   -0.00939    1.37976
 30 O     0.00000   -0.00871   -1.50381
 31 Ti    0.00000   -0.03603    1.96474
 32 Ti   -0.00000    0.18510   -1.69372
 33 O    -0.90222   -0.00987    0.23023
 34 O     0.90222   -0.00987    0.23023
 35 O     0.00000   -0.00624   -0.72509
 36 O    -0.00000    0.03683    0.23884
 37 Ti    0.00000   -0.45818    0.03462
 38 Ti    0.00000   -0.10893   -0.60978
 39 O    -0.10410    0.09254    0.04601
 40 O     0.10410    0.09254    0.04601
 41 O    -0.00000    0.15000    0.46257
 42 O    -0.00000    0.12647    0.58917
 43 Ti    0.00000   -0.48950   -0.91979
 44 Ti    0.00000   -1.02852   -2.62647
 45 O    -0.22907    2.11784    0.87704
 46 O     0.22907    2.11784    0.87704
 47 O    -0.00000    0.35432    0.86010
 48 O    -0.00000    0.00526    2.24303
 49 Ti   -0.00000    0.02570   -3.62395
 50 Ti    0.00000   -0.00182    2.98901
 51 O    -2.48665   -0.00240   -0.94058
 52 O     2.48665   -0.00240   -0.94058
 53 O    -0.00000    0.01698    1.30414
 54 O    -0.00000    0.00058   -1.50892
 55 Ti   -0.00000    0.01382    1.93728
 56 Ti    0.00000   -0.19290   -1.58023
 57 O    -0.83394   -0.02673    0.13000
 58 O     0.83394   -0.02673    0.13000
 59 O    -0.00000    0.07161   -0.71898
 60 O     0.00000   -0.05578    0.25938
 61 Ti   -0.00000    0.01426   -0.54862
 62 Ti   -0.00000    0.11252   -0.63899
 63 O    -0.00101    0.02422    0.16479
 64 O     0.00101    0.02422    0.16479
 65 O     0.00000   -0.14243    0.63126
 66 O     0.00000   -0.35308    0.66761
 67 Ti   -0.00000    0.32829   -0.92061
 68 Ti   -0.00000    2.46874   -1.14514
 69 O    -0.47548   -1.49370    1.07649
 70 O     0.47548   -1.49370    1.07649
 71 O     0.00000   -0.60331    0.43395
 72 N    -0.00000    2.51242   -3.20136
 73 N    -0.00000    0.17875    4.59492
 74 O     0.00000   -2.59148   -1.25858

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.299928   25.495421    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.312717   24.881895    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.558307   24.810925    ( 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  04:38:29  -2.87   +inf  -609.718625    3      1      
iter:   2  04:40:29  -3.61  -3.31  -609.703351    3      1      
iter:   3  04:42:26  -4.07  -3.40  -609.703108    3      1      
iter:   4  04:44:24  -4.07  -3.60  -609.693966    3      1      
iter:   5  04:46:25  -4.14  -3.79  -609.699991    4      1      
iter:   6  04:48:22  -4.25  -3.83  -609.697807    3      1      
iter:   7  04:50:21  -4.53  -3.87  -609.690684    3      1      
iter:   8  04:52:20  -4.75  -4.02  -609.693104    3      1      
iter:   9  04:54:18  -5.33  -4.13  -609.693306    2      1      
iter:  10  04:56:16  -5.62  -4.22  -609.692781    2      1      
iter:  11  04:58:15  -5.87  -4.25  -609.693019    2      1      
iter:  12  05:00:18  -6.11  -4.39  -609.692946    2      1      
iter:  13  05:02:20  -5.79  -4.46  -609.692405    3      1      
iter:  14  05:04:13  -6.28  -4.65  -609.692457    2      1      
iter:  15  05:06:08  -6.68  -4.80  -609.692535    2      1      
iter:  16  05:08:00  -7.09  -4.90  -609.692490    2      1      
iter:  17  05:09:51  -6.88  -4.91  -609.692611    2      1      
iter:  18  05:11:37  -7.44  -5.22  -609.692570    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287307, -64.887982, 1.100717) |e|*Ang

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

Kinetic:       +647.188498
Potential:     -801.690821
External:        +0.000000
XC:            -485.818528
Entropy (-ST):   -0.384309
Local:          +30.820435
--------------------------
Free energy:   -609.884724
Extrapolated:  -609.692570

Fermi level: -5.51691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92310    0.21846
  0   297     -5.50683    0.10552
  0   298     -5.39429    0.05041
  0   299     -5.34576    0.03399

  1   296     -5.95053    0.43870
  1   297     -5.55203    0.26085
  1   298     -5.38644    0.09484
  1   299     -5.36443    0.07945



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25745
  1 Ti    0.00000   -0.04970   -3.65879
  2 Ti    0.00000   -0.00357    2.98310
  3 O    -2.48487    0.00354   -0.94026
  4 O     2.48487    0.00354   -0.94026
  5 O    -0.00000    0.00229    1.45411
  6 O    -0.00000    0.01296   -1.50887
  7 Ti   -0.00000    0.02183    1.95904
  8 Ti   -0.00000    0.00054   -1.45126
  9 O    -0.84881    0.06539    0.17874
 10 O     0.84881    0.06539    0.17874
 11 O     0.00000   -0.01236   -0.83523
 12 O     0.00000   -0.08009    0.12391
 13 Ti   -0.00000    0.46981   -0.00544
 14 Ti   -0.00000    0.05562   -0.61218
 15 O    -0.04266   -0.10557    0.06199
 16 O     0.04266   -0.10557    0.06199
 17 O     0.00000   -0.08416   -1.35392
 18 O    -0.00000    0.02349    0.73997
 19 Ti   -0.00000    0.26937   -0.83895
 20 Ru    0.00000   -0.82474    0.03835
 21 O     0.39813   -0.87903    0.23281
 22 O    -0.39813   -0.87903    0.23281
 23 O    -0.00000    0.24142    0.25074
 24 O     0.00000   -0.01039    2.24744
 25 Ti   -0.00000    0.02286   -3.67430
 26 Ti   -0.00000    0.00545    2.98357
 27 O    -2.48228   -0.00090   -0.93866
 28 O     2.48228   -0.00090   -0.93866
 29 O     0.00000   -0.00938    1.37980
 30 O     0.00000   -0.00870   -1.50372
 31 Ti    0.00000   -0.03606    1.96471
 32 Ti   -0.00000    0.18506   -1.69396
 33 O    -0.90218   -0.00985    0.23019
 34 O     0.90218   -0.00985    0.23019
 35 O     0.00000   -0.00624   -0.72463
 36 O    -0.00000    0.03697    0.23901
 37 Ti    0.00000   -0.45878    0.03556
 38 Ti    0.00000   -0.10905   -0.61046
 39 O    -0.10458    0.09252    0.04629
 40 O     0.10458    0.09252    0.04629
 41 O    -0.00000    0.15020    0.46249
 42 O    -0.00000    0.12610    0.59127
 43 Ti    0.00000   -0.48872   -0.92335
 44 Ti    0.00000   -1.02460   -2.63288
 45 O    -0.22655    2.11800    0.87925
 46 O     0.22655    2.11800    0.87925
 47 O    -0.00000    0.35313    0.86458
 48 O    -0.00000    0.00526    2.24220
 49 Ti   -0.00000    0.02570   -3.62475
 50 Ti    0.00000   -0.00184    2.98869
 51 O    -2.48663   -0.00240   -0.94085
 52 O     2.48663   -0.00240   -0.94085
 53 O    -0.00000    0.01697    1.30418
 54 O    -0.00000    0.00056   -1.50883
 55 Ti   -0.00000    0.01383    1.93719
 56 Ti    0.00000   -0.19284   -1.58045
 57 O    -0.83389   -0.02673    0.12994
 58 O     0.83389   -0.02673    0.12994
 59 O    -0.00000    0.07162   -0.71852
 60 O     0.00000   -0.05589    0.25957
 61 Ti   -0.00000    0.01393   -0.54802
 62 Ti   -0.00000    0.11278   -0.63942
 63 O    -0.00129    0.02424    0.16505
 64 O     0.00129    0.02424    0.16505
 65 O     0.00000   -0.14249    0.63171
 66 O     0.00000   -0.35310    0.66955
 67 Ti   -0.00000    0.33037   -0.92174
 68 Ti   -0.00000    2.46904   -1.14465
 69 O    -0.47426   -1.49326    1.07771
 70 O     0.47426   -1.49326    1.07771
 71 O     0.00000   -0.60272    0.43619
 72 N    -0.00000    2.52669   -3.22891
 73 N     0.00000   -0.01209    4.48898
 74 O     0.00000   -2.23674   -1.26415

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.313540   25.470074    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.332741   24.878532    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.562323   24.783714    ( 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  05:23:36  -2.18   +inf  -609.908937    4      1      
iter:   2  05:25:37  -2.88  -2.92  -609.863714    3      1      
iter:   3  05:27:39  -3.30  -3.00  -609.854652    3      1      
iter:   4  05:29:40  -3.15  -3.18  -609.813983    3      1      
iter:   5  05:31:42  -3.56  -3.37  -609.827583    4      1      
iter:   6  05:33:40  -3.49  -3.51  -609.824462    4      1      
iter:   7  05:35:39  -3.53  -3.54  -609.814961    3      1      
iter:   8  05:37:39  -3.90  -3.69  -609.805756    3      1      
iter:   9  05:39:40  -4.57  -3.70  -609.808688    3      1      
iter:  10  05:41:43  -4.94  -3.79  -609.812097    3      1      
iter:  11  05:43:48  -4.97  -3.93  -609.809724    3      1      
iter:  12  05:45:47  -5.17  -3.93  -609.810567    3      1      
iter:  13  05:47:46  -5.24  -4.11  -609.809731    2      1      
iter:  14  05:49:49  -5.49  -4.15  -609.810073    2      1      
iter:  15  05:51:49  -5.82  -4.23  -609.809699    3      1      
iter:  16  05:53:47  -6.16  -4.49  -609.809917    2      1      
iter:  17  05:55:42  -6.41  -4.57  -609.810074    2      1      
iter:  18  05:57:33  -6.57  -4.73  -609.810031    2      1      
iter:  19  05:59:27  -6.90  -4.90  -609.809982    2      1      
iter:  20  06:01:10  -7.14  -4.95  -609.810043    2      1      
iter:  21  06:02:51  -7.14  -5.02  -609.810102    2      1      
iter:  22  06:04:37  -7.33  -5.26  -609.810057    2      1      
iter:  23  06:06:16  -7.78  -5.34  -609.810048    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287243, -64.484357, 1.109504) |e|*Ang

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

Kinetic:       +648.780505
Potential:     -802.952943
External:        +0.000000
XC:            -486.264418
Entropy (-ST):   -0.382345
Local:          +30.817980
--------------------------
Free energy:   -610.001221
Extrapolated:  -609.810048

Fermi level: -5.50783

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.91494    0.21849
  0   297     -5.49795    0.10562
  0   298     -5.38559    0.05056
  0   299     -5.33707    0.03410

  1   296     -5.94234    0.43875
  1   297     -5.54308    0.26099
  1   298     -5.37773    0.09511
  1   299     -5.35487    0.07913



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25812
  1 Ti    0.00000   -0.04973   -3.65861
  2 Ti    0.00000   -0.00357    2.98372
  3 O    -2.48494    0.00355   -0.93973
  4 O     2.48494    0.00355   -0.93973
  5 O    -0.00000    0.00229    1.45444
  6 O    -0.00000    0.01296   -1.50864
  7 Ti   -0.00000    0.02175    1.95873
  8 Ti   -0.00000    0.00055   -1.45121
  9 O    -0.84883    0.06541    0.17871
 10 O     0.84883    0.06541    0.17871
 11 O     0.00000   -0.01235   -0.83535
 12 O     0.00000   -0.08012    0.12344
 13 Ti   -0.00000    0.47037   -0.00508
 14 Ti   -0.00000    0.05564   -0.61396
 15 O    -0.04300   -0.10558    0.06180
 16 O     0.04300   -0.10558    0.06180
 17 O     0.00000   -0.08454   -1.35547
 18 O    -0.00000    0.02369    0.74128
 19 Ti   -0.00000    0.26438   -0.84377
 20 Ru    0.00000   -0.82596    0.03013
 21 O     0.40023   -0.87967    0.23099
 22 O    -0.40023   -0.87967    0.23099
 23 O    -0.00000    0.24371    0.25749
 24 O     0.00000   -0.01041    2.24809
 25 Ti   -0.00000    0.02288   -3.67413
 26 Ti   -0.00000    0.00546    2.98421
 27 O    -2.48235   -0.00090   -0.93813
 28 O     2.48235   -0.00090   -0.93813
 29 O     0.00000   -0.00939    1.38013
 30 O     0.00000   -0.00871   -1.50351
 31 Ti    0.00000   -0.03598    1.96441
 32 Ti   -0.00000    0.18513   -1.69385
 33 O    -0.90220   -0.00987    0.23016
 34 O     0.90220   -0.00987    0.23016
 35 O     0.00000   -0.00623   -0.72476
 36 O    -0.00000    0.03711    0.23857
 37 Ti    0.00000   -0.45953    0.03576
 38 Ti    0.00000   -0.10917   -0.61236
 39 O    -0.10502    0.09255    0.04609
 40 O     0.10502    0.09255    0.04609
 41 O    -0.00000    0.15006    0.46171
 42 O    -0.00000    0.12554    0.59253
 43 Ti    0.00000   -0.48697   -0.93138
 44 Ti    0.00000   -1.01978   -2.64235
 45 O    -0.22309    2.11927    0.87764
 46 O     0.22309    2.11927    0.87764
 47 O    -0.00000    0.35140    0.86736
 48 O    -0.00000    0.00527    2.24288
 49 Ti   -0.00000    0.02570   -3.62456
 50 Ti    0.00000   -0.00184    2.98933
 51 O    -2.48671   -0.00240   -0.94032
 52 O     2.48671   -0.00240   -0.94032
 53 O    -0.00000    0.01698    1.30449
 54 O    -0.00000    0.00057   -1.50863
 55 Ti   -0.00000    0.01382    1.93695
 56 Ti    0.00000   -0.19294   -1.58032
 57 O    -0.83393   -0.02674    0.12992
 58 O     0.83393   -0.02674    0.12992
 59 O    -0.00000    0.07160   -0.71872
 60 O     0.00000   -0.05605    0.25914
 61 Ti   -0.00000    0.01401   -0.54843
 62 Ti   -0.00000    0.11296   -0.64096
 63 O    -0.00158    0.02419    0.16484
 64 O     0.00158    0.02419    0.16484
 65 O     0.00000   -0.14251    0.63133
 66 O     0.00000   -0.35325    0.67035
 67 Ti   -0.00000    0.33355   -0.92546
 68 Ti   -0.00000    2.46963   -1.14521
 69 O    -0.47280   -1.49357    1.07611
 70 O     0.47280   -1.49357    1.07611
 71 O     0.00000   -0.60254    0.43509
 72 N    -0.00000    2.30147   -2.92209
 73 N     0.00000   -0.48297    4.17729
 74 O     0.00000   -1.66035   -1.14847

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.333282   25.437954    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.360780   24.880467    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.572723   24.745089    ( 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  06:10:48  -1.89   +inf  -610.091330    4      1      
iter:   2  06:12:47  -2.58  -2.82  -610.030594    3      1      
iter:   3  06:14:47  -2.97  -2.90  -610.016312    3      1      
iter:   4  06:16:44  -2.77  -3.07  -609.953586    3      1      
iter:   5  06:18:46  -3.31  -3.23  -609.974081    4      1      
iter:   6  06:20:44  -3.30  -3.42  -609.974580    4      1      
iter:   7  06:22:40  -3.31  -3.43  -609.964415    3      1      
iter:   8  06:24:38  -3.75  -3.55  -609.955118    3      1      
iter:   9  06:26:36  -3.98  -3.67  -609.947552    3      1      
iter:  10  06:28:33  -4.61  -3.59  -609.956461    3      1      
iter:  11  06:30:32  -4.86  -3.75  -609.954349    2      1      
iter:  12  06:32:31  -4.89  -3.89  -609.954150    3      1      
iter:  13  06:34:30  -5.24  -3.98  -609.953942    2      1      
iter:  14  06:36:29  -5.33  -4.09  -609.951581    3      1      
iter:  15  06:38:26  -5.51  -4.14  -609.953031    3      1      
iter:  16  06:40:24  -5.69  -4.21  -609.952657    3      1      
iter:  17  06:42:22  -5.84  -4.50  -609.953116    3      1      
iter:  18  06:44:19  -6.24  -4.60  -609.953242    2      1      
iter:  19  06:46:18  -6.54  -4.76  -609.953188    2      1      
iter:  20  06:48:16  -6.65  -4.85  -609.953107    2      1      
iter:  21  06:50:14  -6.83  -5.01  -609.953260    2      1      
iter:  22  06:52:07  -7.27  -5.18  -609.953199    2      1      
iter:  23  06:53:49  -7.69  -5.20  -609.953190    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287232, -63.895833, 1.112883) |e|*Ang

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

Kinetic:       +650.682146
Potential:     -804.462202
External:        +0.000000
XC:            -486.804523
Entropy (-ST):   -0.381895
Local:          +30.822337
--------------------------
Free energy:   -610.144138
Extrapolated:  -609.953190

Fermi level: -5.50422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.91176    0.21851
  0   297     -5.49448    0.10571
  0   298     -5.38230    0.05068
  0   299     -5.33321    0.03403

  1   296     -5.93919    0.43878
  1   297     -5.53936    0.26087
  1   298     -5.37440    0.09532
  1   299     -5.35063    0.07873



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25813
  1 Ti    0.00000   -0.04973   -3.65816
  2 Ti    0.00000   -0.00358    2.98435
  3 O    -2.48515    0.00355   -0.93958
  4 O     2.48515    0.00355   -0.93958
  5 O    -0.00000    0.00228    1.45468
  6 O    -0.00000    0.01296   -1.50872
  7 Ti   -0.00000    0.02172    1.95863
  8 Ti   -0.00000    0.00055   -1.45118
  9 O    -0.84877    0.06542    0.17876
 10 O     0.84877    0.06542    0.17876
 11 O     0.00000   -0.01235   -0.83505
 12 O     0.00000   -0.08005    0.12376
 13 Ti   -0.00000    0.47015   -0.00499
 14 Ti   -0.00000    0.05569   -0.61466
 15 O    -0.04319   -0.10561    0.06199
 16 O     0.04319   -0.10561    0.06199
 17 O     0.00000   -0.08450   -1.35596
 18 O    -0.00000    0.02380    0.74248
 19 Ti   -0.00000    0.26019   -0.84618
 20 Ru    0.00000   -0.82653    0.02622
 21 O     0.40084   -0.87930    0.23055
 22 O    -0.40084   -0.87930    0.23055
 23 O    -0.00000    0.24584    0.26251
 24 O     0.00000   -0.01041    2.24809
 25 Ti   -0.00000    0.02288   -3.67370
 26 Ti   -0.00000    0.00546    2.98483
 27 O    -2.48256   -0.00091   -0.93799
 28 O     2.48256   -0.00091   -0.93799
 29 O     0.00000   -0.00940    1.38033
 30 O     0.00000   -0.00872   -1.50360
 31 Ti    0.00000   -0.03596    1.96434
 32 Ti   -0.00000    0.18516   -1.69372
 33 O    -0.90214   -0.00988    0.23022
 34 O     0.90214   -0.00988    0.23022
 35 O     0.00000   -0.00623   -0.72443
 36 O    -0.00000    0.03706    0.23886
 37 Ti    0.00000   -0.45952    0.03551
 38 Ti    0.00000   -0.10915   -0.61303
 39 O    -0.10525    0.09261    0.04627
 40 O     0.10525    0.09261    0.04627
 41 O    -0.00000    0.15005    0.46165
 42 O    -0.00000    0.12530    0.59375
 43 Ti    0.00000   -0.48563   -0.93717
 44 Ti    0.00000   -1.01801   -2.64948
 45 O    -0.22015    2.11944    0.87455
 46 O     0.22015    2.11944    0.87455
 47 O    -0.00000    0.34990    0.87052
 48 O    -0.00000    0.00528    2.24289
 49 Ti   -0.00000    0.02570   -3.62412
 50 Ti    0.00000   -0.00183    2.98996
 51 O    -2.48692   -0.00240   -0.94018
 52 O     2.48692   -0.00240   -0.94018
 53 O    -0.00000    0.01699    1.30470
 54 O    -0.00000    0.00059   -1.50872
 55 Ti   -0.00000    0.01383    1.93691
 56 Ti    0.00000   -0.19296   -1.58019
 57 O    -0.83386   -0.02673    0.12998
 58 O     0.83386   -0.02673    0.12998
 59 O    -0.00000    0.07160   -0.71842
 60 O     0.00000   -0.05606    0.25937
 61 Ti   -0.00000    0.01427   -0.54860
 62 Ti   -0.00000    0.11291   -0.64149
 63 O    -0.00173    0.02416    0.16501
 64 O     0.00173    0.02416    0.16501
 65 O     0.00000   -0.14255    0.63133
 66 O     0.00000   -0.35337    0.67120
 67 Ti   -0.00000    0.33619   -0.92718
 68 Ti   -0.00000    2.47087   -1.14348
 69 O    -0.47219   -1.49402    1.07638
 70 O     0.47219   -1.49402    1.07638
 71 O     0.00000   -0.60250    0.43383
 72 N    -0.00000    1.86245   -2.37850
 73 N     0.00000   -0.75200    3.49505
 74 O     0.00000   -1.04497   -0.97558

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O   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    0.352411   25.408781    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.387921   24.886151    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.585718   24.707259    ( 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  07:05:23  -1.91   +inf  -610.170845    4      1      
iter:   2  07:07:21  -2.59  -2.89  -610.125550    3      1      
iter:   3  07:09:23  -2.96  -2.97  -610.116337    3      1      
iter:   4  07:11:23  -2.74  -3.13  -610.061081    3      1      
iter:   5  07:13:22  -3.39  -3.23  -610.082504    4      1      
iter:   6  07:15:21  -3.45  -3.49  -610.088636    4      1      
iter:   7  07:17:20  -3.43  -3.45  -610.082869    3      1      
iter:   8  07:19:22  -3.74  -3.53  -610.070297    3      1      
iter:   9  07:21:22  -4.07  -3.74  -610.065751    3      1      
iter:  10  07:23:21  -4.62  -3.68  -610.070201    3      1      
iter:  11  07:25:20  -4.93  -3.81  -610.069981    3      1      
iter:  12  07:27:21  -4.94  -3.91  -610.069945    3      1      
iter:  13  07:29:25  -5.20  -4.07  -610.069657    2      1      
iter:  14  07:31:26  -5.28  -4.15  -610.068931    3      1      
iter:  15  07:33:25  -5.63  -4.42  -610.069099    3      1      
iter:  16  07:35:26  -6.03  -4.48  -610.068921    2      1      
iter:  17  07:37:26  -6.41  -4.55  -610.069175    2      1      
iter:  18  07:39:25  -6.59  -4.73  -610.069098    2      1      
iter:  19  07:41:15  -6.89  -4.85  -610.069134    2      1      
iter:  20  07:43:04  -6.97  -4.94  -610.069137    2      1      
iter:  21  07:44:52  -7.40  -5.01  -610.069102    2      1      

Converged after 21 iterations.

Dipole moment: (-53.287235, -63.335848, 1.119438) |e|*Ang

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

Kinetic:       +652.173023
Potential:     -805.647104
External:        +0.000000
XC:            -487.226955
Entropy (-ST):   -0.381877
Local:          +30.822874
--------------------------
Free energy:   -610.260040
Extrapolated:  -610.069102

Fermi level: -5.49835

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.90587    0.21851
  0   297     -5.48882    0.10582
  0   298     -5.37666    0.05077
  0   299     -5.32693    0.03391

  1   296     -5.93329    0.43878
  1   297     -5.53335    0.26071
  1   298     -5.36872    0.09546
  1   299     -5.34446    0.07853



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25814
  1 Ti    0.00000   -0.04972   -3.65794
  2 Ti    0.00000   -0.00359    2.98434
  3 O    -2.48530    0.00355   -0.93959
  4 O     2.48530    0.00355   -0.93959
  5 O    -0.00000    0.00228    1.45479
  6 O    -0.00000    0.01296   -1.50847
  7 Ti   -0.00000    0.02170    1.95876
  8 Ti   -0.00000    0.00053   -1.45113
  9 O    -0.84876    0.06540    0.17899
 10 O     0.84876    0.06540    0.17899
 11 O     0.00000   -0.01235   -0.83436
 12 O     0.00000   -0.07997    0.12466
 13 Ti   -0.00000    0.46996   -0.00465
 14 Ti   -0.00000    0.05568   -0.61474
 15 O    -0.04352   -0.10564    0.06235
 16 O     0.04352   -0.10564    0.06235
 17 O     0.00000   -0.08435   -1.35693
 18 O    -0.00000    0.02373    0.74371
 19 Ti   -0.00000    0.25768   -0.84623
 20 Ru    0.00000   -0.82596    0.02745
 21 O     0.40097   -0.87893    0.23216
 22 O    -0.40097   -0.87893    0.23216
 23 O    -0.00000    0.24691    0.26764
 24 O     0.00000   -0.01042    2.24811
 25 Ti   -0.00000    0.02287   -3.67348
 26 Ti   -0.00000    0.00546    2.98482
 27 O    -2.48272   -0.00091   -0.93800
 28 O     2.48272   -0.00091   -0.93800
 29 O     0.00000   -0.00941    1.38044
 30 O     0.00000   -0.00872   -1.50334
 31 Ti    0.00000   -0.03596    1.96446
 32 Ti   -0.00000    0.18520   -1.69358
 33 O    -0.90213   -0.00987    0.23046
 34 O     0.90213   -0.00987    0.23046
 35 O     0.00000   -0.00619   -0.72372
 36 O    -0.00000    0.03705    0.23959
 37 Ti    0.00000   -0.45930    0.03585
 38 Ti    0.00000   -0.10914   -0.61306
 39 O    -0.10554    0.09264    0.04658
 40 O     0.10554    0.09264    0.04658
 41 O    -0.00000    0.15023    0.46168
 42 O    -0.00000    0.12532    0.59475
 43 Ti    0.00000   -0.48506   -0.93980
 44 Ti    0.00000   -1.01805   -2.65199
 45 O    -0.21726    2.11913    0.87105
 46 O     0.21726    2.11913    0.87105
 47 O    -0.00000    0.34911    0.87431
 48 O    -0.00000    0.00528    2.24290
 49 Ti   -0.00000    0.02570   -3.62389
 50 Ti    0.00000   -0.00183    2.98996
 51 O    -2.48709   -0.00240   -0.94019
 52 O     2.48709   -0.00240   -0.94019
 53 O    -0.00000    0.01701    1.30483
 54 O    -0.00000    0.00059   -1.50846
 55 Ti   -0.00000    0.01386    1.93708
 56 Ti    0.00000   -0.19297   -1.58005
 57 O    -0.83386   -0.02672    0.13025
 58 O     0.83386   -0.02672    0.13025
 59 O    -0.00000    0.07159   -0.71770
 60 O     0.00000   -0.05607    0.26010
 61 Ti   -0.00000    0.01420   -0.54809
 62 Ti   -0.00000    0.11291   -0.64152
 63 O    -0.00193    0.02417    0.16532
 64 O     0.00193    0.02417    0.16532
 65 O     0.00000   -0.14262    0.63121
 66 O     0.00000   -0.35350    0.67223
 67 Ti   -0.00000    0.33772   -0.92721
 68 Ti   -0.00000    2.47224   -1.14047
 69 O    -0.47181   -1.49410    1.07818
 70 O     0.47181   -1.49410    1.07818
 71 O     0.00000   -0.60225    0.43486
 72 N    -0.00000    1.36646   -1.82880
 73 N     0.00000   -0.61554    2.78495
 74 O     0.00000   -0.58236   -0.83300

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O TiTiO           
            O                     
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.369543   25.381160    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.415527   24.894820    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.601171   24.670364    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:51:59  -1.92   +inf  -610.216677    3      1      
iter:   2  07:53:57  -2.58  -3.02  -610.188980    3      1      
iter:   3  07:55:55  -2.92  -3.10  -610.185320    3      1      
iter:   4  07:57:50  -2.75  -3.23  -610.146477    3      1      
iter:   5  07:59:45  -3.43  -3.32  -610.167334    4      1      
iter:   6  08:01:39  -3.58  -3.57  -610.171602    4      1      
iter:   7  08:03:33  -3.58  -3.51  -610.167839    3      1      
iter:   8  08:05:26  -3.87  -3.60  -610.153588    3      1      
iter:   9  08:07:20  -4.28  -3.74  -610.155005    2      1      
iter:  10  08:09:15  -4.76  -3.78  -610.156638    3      1      
iter:  11  08:11:09  -5.01  -3.88  -610.156829    3      1      
iter:  12  08:13:05  -5.06  -3.99  -610.157453    3      1      
iter:  13  08:15:01  -5.21  -4.19  -610.156714    3      1      
iter:  14  08:16:59  -5.59  -4.29  -610.156612    2      1      
iter:  15  08:18:54  -5.83  -4.36  -610.156202    3      1      
iter:  16  08:20:48  -6.30  -4.56  -610.156621    2      1      
iter:  17  08:22:43  -6.68  -4.70  -610.156714    2      1      
iter:  18  08:24:31  -6.88  -4.80  -610.156734    2      1      
iter:  19  08:26:20  -7.13  -4.89  -610.156667    2      1      
iter:  20  08:28:06  -7.35  -4.99  -610.156722    2      1      
iter:  21  08:29:52  -7.52  -5.10  -610.156695    2      1      

Converged after 21 iterations.

Dipole moment: (-53.287215, -62.843180, 1.128259) |e|*Ang

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

Kinetic:       +653.093122
Potential:     -806.391726
External:        +0.000000
XC:            -487.495734
Entropy (-ST):   -0.381708
Local:          +30.828497
--------------------------
Free energy:   -610.347549
Extrapolated:  -610.156695

Fermi level: -5.48945

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.89773    0.21854
  0   297     -5.48011    0.10593
  0   298     -5.36791    0.05083
  0   299     -5.31756    0.03378

  1   296     -5.92514    0.43882
  1   297     -5.52424    0.26049
  1   298     -5.35992    0.09553
  1   299     -5.33540    0.07843



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25778
  1 Ti    0.00000   -0.04973   -3.65791
  2 Ti    0.00000   -0.00358    2.98447
  3 O    -2.48541    0.00355   -0.93984
  4 O     2.48541    0.00355   -0.93984
  5 O    -0.00000    0.00228    1.45482
  6 O    -0.00000    0.01295   -1.50866
  7 Ti   -0.00000    0.02170    1.95908
  8 Ti   -0.00000    0.00054   -1.45093
  9 O    -0.84874    0.06540    0.17887
 10 O     0.84874    0.06540    0.17887
 11 O     0.00000   -0.01235   -0.83460
 12 O     0.00000   -0.07998    0.12426
 13 Ti   -0.00000    0.47004   -0.00439
 14 Ti   -0.00000    0.05578   -0.61482
 15 O    -0.04357   -0.10567    0.06214
 16 O     0.04357   -0.10567    0.06214
 17 O     0.00000   -0.08406   -1.35641
 18 O    -0.00000    0.02359    0.74421
 19 Ti   -0.00000    0.25664   -0.84786
 20 Ru    0.00000   -0.82475    0.02819
 21 O     0.40139   -0.87920    0.23080
 22 O    -0.40139   -0.87920    0.23080
 23 O    -0.00000    0.24773    0.27006
 24 O     0.00000   -0.01041    2.24774
 25 Ti   -0.00000    0.02289   -3.67344
 26 Ti   -0.00000    0.00547    2.98495
 27 O    -2.48282   -0.00091   -0.93825
 28 O     2.48282   -0.00091   -0.93825
 29 O     0.00000   -0.00940    1.38049
 30 O     0.00000   -0.00871   -1.50352
 31 Ti    0.00000   -0.03594    1.96478
 32 Ti   -0.00000    0.18518   -1.69339
 33 O    -0.90211   -0.00986    0.23034
 34 O     0.90211   -0.00986    0.23034
 35 O     0.00000   -0.00619   -0.72401
 36 O    -0.00000    0.03701    0.23914
 37 Ti    0.00000   -0.45939    0.03620
 38 Ti    0.00000   -0.10930   -0.61320
 39 O    -0.10559    0.09264    0.04639
 40 O     0.10559    0.09264    0.04639
 41 O    -0.00000    0.15040    0.46100
 42 O    -0.00000    0.12539    0.59507
 43 Ti    0.00000   -0.48500   -0.94346
 44 Ti    0.00000   -1.02038   -2.65458
 45 O    -0.21439    2.11956    0.86382
 46 O     0.21439    2.11956    0.86382
 47 O    -0.00000    0.34916    0.87564
 48 O    -0.00000    0.00528    2.24254
 49 Ti   -0.00000    0.02569   -3.62385
 50 Ti    0.00000   -0.00184    2.99008
 51 O    -2.48719   -0.00240   -0.94043
 52 O     2.48719   -0.00240   -0.94043
 53 O    -0.00000    0.01700    1.30485
 54 O    -0.00000    0.00058   -1.50864
 55 Ti   -0.00000    0.01384    1.93737
 56 Ti    0.00000   -0.19298   -1.57988
 57 O    -0.83383   -0.02672    0.13011
 58 O     0.83383   -0.02672    0.13011
 59 O    -0.00000    0.07158   -0.71796
 60 O     0.00000   -0.05604    0.25966
 61 Ti   -0.00000    0.01416   -0.54788
 62 Ti   -0.00000    0.11299   -0.64184
 63 O    -0.00193    0.02420    0.16517
 64 O     0.00193    0.02420    0.16517
 65 O     0.00000   -0.14270    0.63085
 66 O     0.00000   -0.35360    0.67269
 67 Ti   -0.00000    0.33857   -0.92901
 68 Ti   -0.00000    2.47350   -1.14020
 69 O    -0.47136   -1.49445    1.07767
 70 O     0.47136   -1.49445    1.07767
 71 O     0.00000   -0.60272    0.43488
 72 N    -0.00000    1.11196   -1.35509
 73 N     0.00000   -0.51884    2.07386
 74 O     0.00000   -0.50980   -0.59408

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O TiTiO           
            O                     
        OTi   O     O             
          O                       
       Ti   Oi  RuO               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.387506   25.349460    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.445076   24.906743    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.615700   24.633096    ( 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  08:37:53  -1.84   +inf  -610.295002    3      1      
iter:   2  08:39:47  -2.48  -3.00  -610.266376    3      1      
iter:   3  08:41:37  -2.82  -3.08  -610.262386    3      1      
iter:   4  08:43:27  -2.67  -3.21  -610.220681    3      1      
iter:   5  08:45:20  -3.33  -3.30  -610.242856    4      1      
iter:   6  08:47:14  -3.50  -3.53  -610.247751    4      1      
iter:   7  08:49:08  -3.54  -3.47  -610.243699    3      1      
iter:   8  08:51:03  -3.80  -3.55  -610.228035    3      1      
iter:   9  08:52:58  -4.22  -3.71  -610.229805    2      1      
iter:  10  08:54:49  -4.67  -3.75  -610.230854    3      1      
iter:  11  08:56:41  -4.92  -3.84  -610.231310    3      1      
iter:  12  08:58:38  -5.01  -3.96  -610.231510    2      1      
iter:  13  09:00:39  -5.10  -4.16  -610.230884    3      1      
iter:  14  09:02:36  -5.63  -4.27  -610.230725    2      1      
iter:  15  09:04:33  -5.80  -4.37  -610.230690    3      1      
iter:  16  09:06:31  -6.43  -4.59  -610.230940    2      1      
iter:  17  09:08:29  -6.73  -4.67  -610.231014    2      1      
iter:  18  09:10:22  -6.86  -4.75  -610.231022    2      1      
iter:  19  09:12:12  -7.02  -4.86  -610.230922    2      1      
iter:  20  09:13:59  -7.18  -5.01  -610.230974    2      1      
iter:  21  09:15:46  -7.55  -5.10  -610.231023    1      1      

Converged after 21 iterations.

Dipole moment: (-53.287204, -62.345996, 1.138116) |e|*Ang

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

Kinetic:       +654.205603
Potential:     -807.277619
External:        +0.000000
XC:            -487.798476
Entropy (-ST):   -0.381517
Local:          +30.830227
--------------------------
Free energy:   -610.421781
Extrapolated:  -610.231023

Fermi level: -5.47966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.88866    0.21856
  0   297     -5.47048    0.10602
  0   298     -5.35830    0.05091
  0   299     -5.30729    0.03364

  1   296     -5.91606    0.43886
  1   297     -5.51427    0.26030
  1   298     -5.35027    0.09564
  1   299     -5.32533    0.07825



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25770
  1 Ti    0.00000   -0.04973   -3.65762
  2 Ti    0.00000   -0.00358    2.98495
  3 O    -2.48551    0.00355   -0.93976
  4 O     2.48551    0.00355   -0.93976
  5 O    -0.00000    0.00229    1.45483
  6 O    -0.00000    0.01295   -1.50864
  7 Ti   -0.00000    0.02171    1.95933
  8 Ti   -0.00000    0.00053   -1.45073
  9 O    -0.84869    0.06541    0.17893
 10 O     0.84869    0.06541    0.17893
 11 O     0.00000   -0.01235   -0.83452
 12 O     0.00000   -0.07994    0.12430
 13 Ti   -0.00000    0.47003   -0.00389
 14 Ti   -0.00000    0.05583   -0.61450
 15 O    -0.04367   -0.10570    0.06216
 16 O     0.04367   -0.10570    0.06216
 17 O     0.00000   -0.08371   -1.35648
 18 O    -0.00000    0.02347    0.74482
 19 Ti   -0.00000    0.25558   -0.84895
 20 Ru    0.00000   -0.82375    0.03206
 21 O     0.40182   -0.87951    0.22972
 22 O    -0.40182   -0.87951    0.22972
 23 O    -0.00000    0.24857    0.27271
 24 O     0.00000   -0.01041    2.24767
 25 Ti   -0.00000    0.02289   -3.67314
 26 Ti   -0.00000    0.00547    2.98543
 27 O    -2.48292   -0.00091   -0.93817
 28 O     2.48292   -0.00091   -0.93817
 29 O     0.00000   -0.00940    1.38050
 30 O     0.00000   -0.00872   -1.50351
 31 Ti    0.00000   -0.03595    1.96503
 32 Ti   -0.00000    0.18518   -1.69318
 33 O    -0.90206   -0.00987    0.23040
 34 O     0.90206   -0.00987    0.23040
 35 O     0.00000   -0.00619   -0.72397
 36 O    -0.00000    0.03699    0.23916
 37 Ti    0.00000   -0.45942    0.03677
 38 Ti    0.00000   -0.10939   -0.61287
 39 O    -0.10569    0.09269    0.04640
 40 O     0.10569    0.09269    0.04640
 41 O    -0.00000    0.15047    0.46101
 42 O    -0.00000    0.12551    0.59564
 43 Ti    0.00000   -0.48496   -0.94649
 44 Ti    0.00000   -1.02211   -2.65702
 45 O    -0.21153    2.12007    0.85674
 46 O     0.21153    2.12007    0.85674
 47 O    -0.00000    0.34901    0.87748
 48 O    -0.00000    0.00527    2.24247
 49 Ti   -0.00000    0.02569   -3.62355
 50 Ti    0.00000   -0.00184    2.99056
 51 O    -2.48728   -0.00240   -0.94036
 52 O     2.48728   -0.00240   -0.94036
 53 O    -0.00000    0.01700    1.30486
 54 O    -0.00000    0.00059   -1.50862
 55 Ti   -0.00000    0.01384    1.93762
 56 Ti    0.00000   -0.19297   -1.57967
 57 O    -0.83378   -0.02672    0.13017
 58 O     0.83378   -0.02672    0.13017
 59 O    -0.00000    0.07159   -0.71788
 60 O     0.00000   -0.05603    0.25968
 61 Ti   -0.00000    0.01415   -0.54732
 62 Ti   -0.00000    0.11303   -0.64163
 63 O    -0.00198    0.02421    0.16520
 64 O     0.00198    0.02421    0.16520
 65 O     0.00000   -0.14276    0.63062
 66 O     0.00000   -0.35369    0.67335
 67 Ti   -0.00000    0.33938   -0.93048
 68 Ti   -0.00000    2.47508   -1.13934
 69 O    -0.47097   -1.49481    1.07759
 70 O     0.47097   -1.49481    1.07759
 71 O     0.00000   -0.60303    0.43530
 72 N    -0.00000    0.67945   -0.93162
 73 N     0.00000   -0.26166    1.36476
 74 O     0.00000   -0.25111   -0.33309

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O TiTiO           
            O                     
        OTi   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.405392   25.318666    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.476369   24.917797    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.632108   24.596617    ( 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  09:26:11  -1.84   +inf  -610.303990    3      1      
iter:   2  09:28:09  -2.48  -3.16  -610.290016    3      1      
iter:   3  09:30:11  -2.77  -3.26  -610.287514    3      1      
iter:   4  09:32:11  -2.71  -3.30  -610.265109    3      1      
iter:   5  09:34:10  -3.36  -3.48  -610.282329    4      1      
iter:   6  09:36:10  -3.68  -3.56  -610.282329    3      1      
iter:   7  09:38:07  -3.57  -3.56  -610.271559    3      1      
iter:   8  09:40:04  -4.08  -3.91  -610.270346    3      1      
iter:   9  09:42:03  -4.62  -3.87  -610.270263    2      1      
iter:  10  09:44:03  -4.93  -3.91  -610.270830    3      1      
iter:  11  09:46:04  -5.04  -3.99  -610.272992    3      1      
iter:  12  09:48:04  -5.34  -4.17  -610.271974    3      1      
iter:  13  09:50:05  -5.51  -4.28  -610.271705    3      1      
iter:  14  09:52:05  -6.07  -4.43  -610.271420    2      1      
iter:  15  09:54:04  -6.23  -4.50  -610.271461    2      1      
iter:  16  09:56:02  -6.27  -4.59  -610.271442    2      1      
iter:  17  09:58:01  -6.39  -4.67  -610.271604    2      1      
iter:  18  09:59:59  -6.76  -4.78  -610.271672    2      1      
iter:  19  10:01:56  -7.24  -5.10  -610.271649    2      1      
iter:  20  10:03:45  -7.28  -5.15  -610.271605    2      1      
iter:  21  10:05:31  -7.62  -5.27  -610.271659    2      1      

Converged after 21 iterations.

Dipole moment: (-53.287162, -61.869926, 1.149269) |e|*Ang

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

Kinetic:       +654.724210
Potential:     -807.684850
External:        +0.000000
XC:            -487.949943
Entropy (-ST):   -0.381341
Local:          +30.829595
--------------------------
Free energy:   -610.462329
Extrapolated:  -610.271659

Fermi level: -5.46865

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.87830    0.21859
  0   297     -5.45967    0.10613
  0   298     -5.34749    0.05098
  0   299     -5.29584    0.03352

  1   296     -5.90570    0.43889
  1   297     -5.50314    0.26016
  1   298     -5.33939    0.09574
  1   299     -5.31405    0.07807



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25805
  1 Ti    0.00000   -0.04976   -3.65756
  2 Ti    0.00000   -0.00358    2.98559
  3 O    -2.48539    0.00355   -0.93998
  4 O     2.48539    0.00355   -0.93998
  5 O    -0.00000    0.00228    1.45419
  6 O    -0.00000    0.01295   -1.50918
  7 Ti   -0.00000    0.02172    1.95955
  8 Ti   -0.00000    0.00056   -1.45041
  9 O    -0.84875    0.06542    0.17871
 10 O     0.84875    0.06542    0.17871
 11 O     0.00000   -0.01236   -0.83510
 12 O     0.00000   -0.07996    0.12337
 13 Ti   -0.00000    0.47016   -0.00413
 14 Ti   -0.00000    0.05603   -0.61505
 15 O    -0.04382   -0.10578    0.06164
 16 O     0.04382   -0.10578    0.06164
 17 O     0.00000   -0.08318   -1.35701
 18 O    -0.00000    0.02355    0.74479
 19 Ti   -0.00000    0.25560   -0.85037
 20 Ru    0.00000   -0.82263    0.03516
 21 O     0.40287   -0.88026    0.22746
 22 O    -0.40287   -0.88026    0.22746
 23 O    -0.00000    0.24963    0.27340
 24 O     0.00000   -0.01041    2.24803
 25 Ti   -0.00000    0.02292   -3.67309
 26 Ti   -0.00000    0.00547    2.98608
 27 O    -2.48281   -0.00091   -0.93838
 28 O     2.48281   -0.00091   -0.93838
 29 O     0.00000   -0.00940    1.37988
 30 O     0.00000   -0.00872   -1.50405
 31 Ti    0.00000   -0.03592    1.96529
 32 Ti   -0.00000    0.18517   -1.69289
 33 O    -0.90214   -0.00988    0.23018
 34 O     0.90214   -0.00988    0.23018
 35 O     0.00000   -0.00619   -0.72458
 36 O    -0.00000    0.03698    0.23829
 37 Ti    0.00000   -0.45970    0.03668
 38 Ti    0.00000   -0.10963   -0.61343
 39 O    -0.10586    0.09277    0.04594
 40 O     0.10586    0.09277    0.04594
 41 O    -0.00000    0.15064    0.46034
 42 O    -0.00000    0.12563    0.59556
 43 Ti    0.00000   -0.48519   -0.94980
 44 Ti    0.00000   -1.02416   -2.65938
 45 O    -0.20828    2.12089    0.84837
 46 O     0.20828    2.12089    0.84837
 47 O    -0.00000    0.34926    0.87825
 48 O    -0.00000    0.00528    2.24283
 49 Ti   -0.00000    0.02569   -3.62353
 50 Ti    0.00000   -0.00184    2.99121
 51 O    -2.48716   -0.00240   -0.94057
 52 O     2.48716   -0.00240   -0.94057
 53 O    -0.00000    0.01700    1.30423
 54 O    -0.00000    0.00060   -1.50917
 55 Ti   -0.00000    0.01380    1.93786
 56 Ti    0.00000   -0.19300   -1.57942
 57 O    -0.83386   -0.02672    0.12993
 58 O     0.83386   -0.02672    0.12993
 59 O    -0.00000    0.07158   -0.71850
 60 O     0.00000   -0.05600    0.25883
 61 Ti   -0.00000    0.01429   -0.54776
 62 Ti   -0.00000    0.11307   -0.64248
 63 O    -0.00208    0.02421    0.16481
 64 O     0.00208    0.02421    0.16481
 65 O     0.00000   -0.14299    0.62968
 66 O     0.00000   -0.35397    0.67321
 67 Ti   -0.00000    0.33958   -0.93241
 68 Ti   -0.00000    2.47646   -1.13947
 69 O    -0.47031   -1.49525    1.07735
 70 O     0.47031   -1.49525    1.07735
 71 O     0.00000   -0.60392    0.43447
 72 N    -0.00000    0.60076   -0.56547
 73 N     0.00000   -0.39150    0.75790
 74 O     0.00000   -0.08234   -0.10117

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O TiTiO           
            O                     
        OTi   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.425855   25.288907    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.507776   24.927606    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.649915   24.560799    ( 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  10:16:04  -1.86   +inf  -610.317990    3      1      
iter:   2  10:18:02  -2.52  -3.21  -610.304510    3      1      
iter:   3  10:20:03  -2.56  -3.32  -610.292246    3      1      
iter:   4  10:22:06  -2.81  -3.32  -610.280403    3      1      
iter:   5  10:24:05  -3.48  -3.57  -610.290892    3      1      
iter:   6  10:26:05  -3.83  -3.66  -610.290568    3      1      
iter:   7  10:28:03  -3.66  -3.67  -610.282161    3      1      
iter:   8  10:30:00  -4.18  -3.90  -610.284475    3      1      
iter:   9  10:31:56  -4.78  -4.00  -610.283543    3      1      
iter:  10  10:33:53  -4.95  -4.10  -610.282995    3      1      
iter:  11  10:35:48  -5.19  -4.12  -610.283920    2      1      
iter:  12  10:37:46  -5.55  -4.25  -610.284064    2      1      
iter:  13  10:39:41  -5.93  -4.35  -610.283872    2      1      
iter:  14  10:41:34  -6.19  -4.60  -610.283883    2      1      
iter:  15  10:43:27  -6.38  -4.68  -610.284091    2      1      
iter:  16  10:45:23  -6.47  -4.86  -610.283997    2      1      
iter:  17  10:47:20  -6.81  -5.09  -610.284032    2      1      
iter:  18  10:49:15  -7.62  -5.13  -610.283973    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287163, -61.361618, 1.163188) |e|*Ang

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

Kinetic:       +655.040965
Potential:     -807.922577
External:        +0.000000
XC:            -488.044958
Entropy (-ST):   -0.381216
Local:          +30.833204
--------------------------
Free energy:   -610.474581
Extrapolated:  -610.283973

Fermi level: -5.45524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.86547    0.21861
  0   297     -5.44647    0.10624
  0   298     -5.33425    0.05105
  0   299     -5.28204    0.03341

  1   296     -5.89285    0.43893
  1   297     -5.48960    0.26003
  1   298     -5.32608    0.09582
  1   299     -5.30039    0.07792



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25753
  1 Ti    0.00000   -0.04977   -3.65744
  2 Ti    0.00000   -0.00356    2.98600
  3 O    -2.48546    0.00355   -0.94028
  4 O     2.48546    0.00355   -0.94028
  5 O    -0.00000    0.00229    1.45387
  6 O    -0.00000    0.01296   -1.50943
  7 Ti   -0.00000    0.02177    1.95973
  8 Ti   -0.00000    0.00059   -1.45027
  9 O    -0.84870    0.06542    0.17862
 10 O     0.84870    0.06542    0.17862
 11 O     0.00000   -0.01236   -0.83528
 12 O     0.00000   -0.07987    0.12319
 13 Ti   -0.00000    0.47073   -0.00351
 14 Ti   -0.00000    0.05603   -0.61513
 15 O    -0.04401   -0.10582    0.06168
 16 O     0.04401   -0.10582    0.06168
 17 O     0.00000   -0.08309   -1.35766
 18 O    -0.00000    0.02339    0.74519
 19 Ti   -0.00000    0.25507   -0.85112
 20 Ru    0.00000   -0.82031    0.03842
 21 O     0.40283   -0.88055    0.22891
 22 O    -0.40283   -0.88055    0.22891
 23 O    -0.00000    0.25012    0.27639
 24 O     0.00000   -0.01041    2.24754
 25 Ti   -0.00000    0.02293   -3.67294
 26 Ti   -0.00000    0.00546    2.98651
 27 O    -2.48287   -0.00091   -0.93868
 28 O     2.48287   -0.00091   -0.93868
 29 O     0.00000   -0.00939    1.37958
 30 O     0.00000   -0.00872   -1.50432
 31 Ti    0.00000   -0.03591    1.96549
 32 Ti   -0.00000    0.18515   -1.69275
 33 O    -0.90209   -0.00987    0.23012
 34 O     0.90209   -0.00987    0.23012
 35 O     0.00000   -0.00619   -0.72478
 36 O    -0.00000    0.03701    0.23819
 37 Ti    0.00000   -0.46030    0.03737
 38 Ti    0.00000   -0.10977   -0.61358
 39 O    -0.10599    0.09279    0.04589
 40 O     0.10599    0.09279    0.04589
 41 O    -0.00000    0.15101    0.45973
 42 O    -0.00000    0.12590    0.59583
 43 Ti    0.00000   -0.48519   -0.95188
 44 Ti    0.00000   -1.02792   -2.65993
 45 O    -0.20594    2.12016    0.84192
 46 O     0.20594    2.12016    0.84192
 47 O    -0.00000    0.34947    0.88064
 48 O    -0.00000    0.00527    2.24232
 49 Ti   -0.00000    0.02568   -3.62337
 50 Ti    0.00000   -0.00185    2.99163
 51 O    -2.48723   -0.00240   -0.94088
 52 O     2.48723   -0.00240   -0.94088
 53 O    -0.00000    0.01699    1.30393
 54 O    -0.00000    0.00058   -1.50945
 55 Ti   -0.00000    0.01375    1.93800
 56 Ti    0.00000   -0.19301   -1.57932
 57 O    -0.83380   -0.02673    0.12986
 58 O     0.83380   -0.02673    0.12986
 59 O    -0.00000    0.07158   -0.71871
 60 O     0.00000   -0.05609    0.25864
 61 Ti   -0.00000    0.01412   -0.54760
 62 Ti   -0.00000    0.11322   -0.64271
 63 O    -0.00213    0.02422    0.16482
 64 O     0.00213    0.02422    0.16482
 65 O     0.00000   -0.14318    0.62916
 66 O     0.00000   -0.35435    0.67389
 67 Ti   -0.00000    0.33996   -0.93355
 68 Ti   -0.00000    2.47826   -1.13849
 69 O    -0.46971   -1.49487    1.07851
 70 O     0.46971   -1.49487    1.07851
 71 O     0.00000   -0.60400    0.43703
 72 N    -0.00000    0.41362   -0.21505
 73 N     0.00000   -0.33357    0.12144
 74 O     0.00000   -0.11053    0.20703

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O TiTiO           
            O                     
        OTi   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.434645   25.281785    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.518356   24.929405    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.655162   24.553330    ( 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  11:04:10  -2.97   +inf  -610.295427    3      1      
iter:   2  11:06:10  -3.68  -3.48  -610.286103    3      1      
iter:   3  11:08:10  -4.08  -3.57  -610.287376    2      1      
iter:   4  11:10:09  -3.89  -3.75  -610.281200    2      1      
iter:   5  11:12:08  -4.53  -3.99  -610.285205    3      1      
iter:   6  11:14:11  -4.81  -4.15  -610.284960    2      1      
iter:   7  11:16:08  -4.96  -4.18  -610.282731    3      1      
iter:   8  11:18:04  -4.91  -4.37  -610.283490    3      1      
iter:   9  11:20:03  -5.65  -4.39  -610.283550    2      1      
iter:  10  11:22:02  -6.01  -4.45  -610.283122    2      1      
iter:  11  11:24:04  -6.29  -4.47  -610.283046    2      1      
iter:  12  11:26:03  -6.36  -4.62  -610.283229    3      1      
iter:  13  11:28:02  -6.58  -4.79  -610.283106    2      1      
iter:  14  11:30:05  -6.88  -4.88  -610.282980    2      1      
iter:  15  11:32:03  -7.03  -5.07  -610.282987    2      1      
iter:  16  11:34:01  -7.44  -5.16  -610.283083    2      1      

Converged after 16 iterations.

Dipole moment: (-53.287132, -61.155309, 1.165208) |e|*Ang

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

Kinetic:       +655.428424
Potential:     -808.222357
External:        +0.000000
XC:            -488.135377
Entropy (-ST):   -0.381044
Local:          +30.836749
--------------------------
Free energy:   -610.473605
Extrapolated:  -610.283083

Fermi level: -5.45325

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.86364    0.21861
  0   297     -5.44456    0.10629
  0   298     -5.33251    0.05115
  0   299     -5.27958    0.03327

  1   296     -5.89100    0.43893
  1   297     -5.48764    0.26006
  1   298     -5.32433    0.09600
  1   299     -5.29794    0.07761



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25706
  1 Ti    0.00000   -0.04976   -3.65865
  2 Ti    0.00000   -0.00358    2.98510
  3 O    -2.48544    0.00356   -0.94070
  4 O     2.48544    0.00356   -0.94070
  5 O    -0.00000    0.00229    1.45368
  6 O    -0.00000    0.01295   -1.50917
  7 Ti   -0.00000    0.02174    1.95903
  8 Ti   -0.00000    0.00051   -1.45080
  9 O    -0.84867    0.06544    0.17859
 10 O     0.84867    0.06544    0.17859
 11 O     0.00000   -0.01236   -0.83533
 12 O     0.00000   -0.07987    0.12320
 13 Ti   -0.00000    0.47028   -0.00342
 14 Ti   -0.00000    0.05589   -0.61467
 15 O    -0.04405   -0.10596    0.06169
 16 O     0.04405   -0.10596    0.06169
 17 O     0.00000   -0.08286   -1.35973
 18 O    -0.00000    0.02326    0.74537
 19 Ti   -0.00000    0.25402   -0.85154
 20 Ru    0.00000   -0.82165    0.04233
 21 O     0.40377   -0.88177    0.22774
 22 O    -0.40377   -0.88177    0.22774
 23 O    -0.00000    0.25065    0.27596
 24 O     0.00000   -0.01041    2.24705
 25 Ti   -0.00000    0.02291   -3.67418
 26 Ti   -0.00000    0.00546    2.98557
 27 O    -2.48286   -0.00091   -0.93911
 28 O     2.48286   -0.00091   -0.93911
 29 O     0.00000   -0.00940    1.37936
 30 O     0.00000   -0.00874   -1.50406
 31 Ti    0.00000   -0.03597    1.96473
 32 Ti   -0.00000    0.18517   -1.69330
 33 O    -0.90204   -0.00990    0.23005
 34 O     0.90204   -0.00990    0.23005
 35 O     0.00000   -0.00618   -0.72486
 36 O    -0.00000    0.03703    0.23819
 37 Ti    0.00000   -0.46013    0.03722
 38 Ti    0.00000   -0.10954   -0.61288
 39 O    -0.10609    0.09295    0.04594
 40 O     0.10609    0.09295    0.04594
 41 O    -0.00000    0.15096    0.46081
 42 O    -0.00000    0.12612    0.59593
 43 Ti    0.00000   -0.48488   -0.95294
 44 Ti    0.00000   -1.02686   -2.65939
 45 O    -0.20363    2.12093    0.83887
 46 O     0.20363    2.12093    0.83887
 47 O    -0.00000    0.34972    0.88137
 48 O    -0.00000    0.00527    2.24184
 49 Ti   -0.00000    0.02569   -3.62461
 50 Ti    0.00000   -0.00183    2.99070
 51 O    -2.48721   -0.00240   -0.94130
 52 O     2.48721   -0.00240   -0.94130
 53 O    -0.00000    0.01701    1.30371
 54 O    -0.00000    0.00061   -1.50917
 55 Ti   -0.00000    0.01383    1.93734
 56 Ti    0.00000   -0.19296   -1.57981
 57 O    -0.83376   -0.02672    0.12981
 58 O     0.83376   -0.02672    0.12981
 59 O    -0.00000    0.07158   -0.71872
 60 O     0.00000   -0.05606    0.25871
 61 Ti   -0.00000    0.01448   -0.54708
 62 Ti   -0.00000    0.11314   -0.64181
 63 O    -0.00216    0.02422    0.16504
 64 O     0.00216    0.02422    0.16504
 65 O     0.00000   -0.14322    0.62917
 66 O     0.00000   -0.35420    0.67418
 67 Ti   -0.00000    0.34056   -0.93355
 68 Ti   -0.00000    2.47884   -1.13818
 69 O    -0.46982   -1.49503    1.07893
 70 O     0.46982   -1.49503    1.07893
 71 O     0.00000   -0.60456    0.43616
 72 N    -0.00000    0.33654   -0.10167
 73 N     0.00000   -0.41510    0.06462
 74 O    -0.00000    0.11659    0.16670

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O TiTiO           
            O                     
        OTi   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.443066   25.275344    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.528426   24.928548    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.665975   24.545828    ( 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  11:59:20  -2.95   +inf  -610.283478    2      1      
iter:   2  12:01:13  -3.74  -3.44  -610.290329    3      1      
iter:   3  12:03:08  -4.08  -3.53  -610.283274    3      1      
iter:   4  12:04:59  -3.76  -3.67  -610.283655    3      1      
iter:   5  12:06:51  -4.68  -4.15  -610.282623    3      1      
iter:   6  12:08:46  -4.80  -4.29  -610.281608    3      1      
iter:   7  12:10:43  -4.88  -4.37  -610.282737    2      1      
iter:   8  12:12:37  -5.63  -4.45  -610.282747    2      1      
iter:   9  12:14:34  -5.92  -4.56  -610.282867    2      1      
iter:  10  12:16:31  -6.26  -4.69  -610.282332    2      1      
iter:  11  12:18:29  -6.59  -4.84  -610.282517    2      1      
iter:  12  12:20:27  -6.84  -4.87  -610.282442    2      1      
iter:  13  12:22:23  -6.97  -5.12  -610.282553    2      1      
iter:  14  12:24:15  -7.52  -5.22  -610.282567    2      1      

Converged after 14 iterations.

Dipole moment: (-53.287085, -60.963629, 1.170208) |e|*Ang

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

Kinetic:       +655.221319
Potential:     -808.070841
External:        +0.000000
XC:            -488.079832
Entropy (-ST):   -0.380875
Local:          +30.837225
--------------------------
Free energy:   -610.473005
Extrapolated:  -610.282567

Fermi level: -5.44799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.85900    0.21864
  0   297     -5.43944    0.10636
  0   298     -5.32733    0.05118
  0   299     -5.27403    0.03319

  1   296     -5.88637    0.43897
  1   297     -5.48233    0.26000
  1   298     -5.31912    0.09603
  1   299     -5.29254    0.07752



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25775
  1 Ti    0.00000   -0.04977   -3.65756
  2 Ti    0.00000   -0.00358    2.98619
  3 O    -2.48573    0.00356   -0.94015
  4 O     2.48573    0.00356   -0.94015
  5 O    -0.00000    0.00230    1.45399
  6 O    -0.00000    0.01297   -1.50937
  7 Ti   -0.00000    0.02169    1.95915
  8 Ti   -0.00000    0.00053   -1.45074
  9 O    -0.84872    0.06543    0.17847
 10 O     0.84872    0.06543    0.17847
 11 O     0.00000   -0.01235   -0.83595
 12 O     0.00000   -0.07989    0.12251
 13 Ti   -0.00000    0.47064   -0.00334
 14 Ti   -0.00000    0.05589   -0.61516
 15 O    -0.04398   -0.10604    0.06144
 16 O     0.04398   -0.10604    0.06144
 17 O     0.00000   -0.08280   -1.35879
 18 O    -0.00000    0.02293    0.74492
 19 Ti   -0.00000    0.25476   -0.85490
 20 Ru    0.00000   -0.81958    0.04038
 21 O     0.40424   -0.88263    0.22506
 22 O    -0.40424   -0.88263    0.22506
 23 O    -0.00000    0.25003    0.27430
 24 O     0.00000   -0.01041    2.24774
 25 Ti   -0.00000    0.02293   -3.67308
 26 Ti   -0.00000    0.00547    2.98669
 27 O    -2.48314   -0.00091   -0.93855
 28 O     2.48314   -0.00091   -0.93855
 29 O     0.00000   -0.00939    1.37970
 30 O     0.00000   -0.00873   -1.50426
 31 Ti    0.00000   -0.03589    1.96483
 32 Ti   -0.00000    0.18521   -1.69324
 33 O    -0.90210   -0.00988    0.22992
 34 O     0.90210   -0.00988    0.22992
 35 O     0.00000   -0.00617   -0.72543
 36 O    -0.00000    0.03715    0.23765
 37 Ti    0.00000   -0.46053    0.03731
 38 Ti    0.00000   -0.10969   -0.61355
 39 O    -0.10600    0.09302    0.04563
 40 O     0.10600    0.09302    0.04563
 41 O    -0.00000    0.15108    0.46035
 42 O    -0.00000    0.12626    0.59529
 43 Ti    0.00000   -0.48431   -0.95586
 44 Ti    0.00000   -1.03199   -2.65731
 45 O    -0.20311    2.12111    0.83256
 46 O     0.20311    2.12111    0.83256
 47 O    -0.00000    0.35054    0.87852
 48 O    -0.00000    0.00528    2.24254
 49 Ti   -0.00000    0.02568   -3.62351
 50 Ti    0.00000   -0.00185    2.99182
 51 O    -2.48750   -0.00240   -0.94074
 52 O     2.48750   -0.00240   -0.94074
 53 O    -0.00000    0.01700    1.30402
 54 O    -0.00000    0.00059   -1.50939
 55 Ti   -0.00000    0.01379    1.93746
 56 Ti    0.00000   -0.19303   -1.57974
 57 O    -0.83383   -0.02673    0.12970
 58 O     0.83383   -0.02673    0.12970
 59 O    -0.00000    0.07155   -0.71929
 60 O     0.00000   -0.05621    0.25818
 61 Ti   -0.00000    0.01453   -0.54747
 62 Ti   -0.00000    0.11333   -0.64255
 63 O    -0.00199    0.02423    0.16477
 64 O     0.00199    0.02423    0.16477
 65 O     0.00000   -0.14338    0.62906
 66 O     0.00000   -0.35429    0.67369
 67 Ti   -0.00000    0.33956   -0.93656
 68 Ti   -0.00000    2.47886   -1.14118
 69 O    -0.46975   -1.49540    1.07644
 70 O     0.46975   -1.49540    1.07644
 71 O     0.00000   -0.60469    0.43515
 72 N    -0.00000    0.36423   -0.04291
 73 N     0.00000   -0.19920   -0.05151
 74 O     0.00000   -0.04769    0.27826

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O TiTiO           
            O                     
        OTi   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.456545   25.266971    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.541949   24.923461    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.678070   24.537183    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:54:42  -2.75   +inf  -610.292939    3      1      
iter:   2  12:56:34  -3.63  -3.57  -610.288474    2      1      
iter:   3  12:58:24  -3.32  -3.69  -610.279858    3      1      
iter:   4  13:00:15  -4.37  -3.91  -610.282929    3      1      
iter:   5  13:02:08  -4.89  -4.02  -610.282644    3      1      
iter:   6  13:04:03  -4.56  -4.24  -610.282351    3      1      
iter:   7  13:05:54  -4.72  -4.40  -610.281702    2      1      
iter:   8  13:07:43  -5.60  -4.45  -610.281448    2      1      
iter:   9  13:09:34  -5.82  -4.56  -610.281565    3      1      
iter:  10  13:11:24  -6.24  -4.57  -610.282169    2      1      
iter:  11  13:13:12  -6.51  -4.65  -610.281952    2      1      
iter:  12  13:14:57  -6.58  -4.83  -610.281839    2      1      
iter:  13  13:16:44  -6.88  -5.03  -610.281783    2      1      
iter:  14  13:18:32  -7.42  -5.10  -610.281785    2      1      

Converged after 14 iterations.

Dipole moment: (-53.287086, -60.668407, 1.174553) |e|*Ang

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

Kinetic:       +655.345144
Potential:     -808.157365
External:        +0.000000
XC:            -488.117780
Entropy (-ST):   -0.380855
Local:          +30.838644
--------------------------
Free energy:   -610.472213
Extrapolated:  -610.281785

Fermi level: -5.44395

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.85493    0.21863
  0   297     -5.43563    0.10649
  0   298     -5.32346    0.05124
  0   299     -5.26955    0.03307

  1   296     -5.88230    0.43897
  1   297     -5.47827    0.25998
  1   298     -5.31519    0.09611
  1   299     -5.28829    0.07739



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25724
  1 Ti    0.00000   -0.04977   -3.65807
  2 Ti    0.00000   -0.00357    2.98612
  3 O    -2.48536    0.00356   -0.94053
  4 O     2.48536    0.00356   -0.94053
  5 O    -0.00000    0.00230    1.45370
  6 O    -0.00000    0.01297   -1.50938
  7 Ti   -0.00000    0.02179    1.95944
  8 Ti   -0.00000    0.00057   -1.45021
  9 O    -0.84870    0.06547    0.17865
 10 O     0.84870    0.06547    0.17865
 11 O     0.00000   -0.01234   -0.83549
 12 O     0.00000   -0.07979    0.12312
 13 Ti   -0.00000    0.47120   -0.00308
 14 Ti   -0.00000    0.05598   -0.61583
 15 O    -0.04414   -0.10594    0.06164
 16 O     0.04414   -0.10594    0.06164
 17 O     0.00000   -0.08273   -1.35972
 18 O    -0.00000    0.02299    0.74572
 19 Ti   -0.00000    0.25375   -0.85456
 20 Ru    0.00000   -0.81934    0.03430
 21 O     0.40435   -0.88234    0.22847
 22 O    -0.40435   -0.88234    0.22847
 23 O    -0.00000    0.25028    0.27801
 24 O     0.00000   -0.01041    2.24723
 25 Ti   -0.00000    0.02293   -3.67358
 26 Ti   -0.00000    0.00545    2.98661
 27 O    -2.48277   -0.00091   -0.93893
 28 O     2.48277   -0.00091   -0.93893
 29 O     0.00000   -0.00942    1.37938
 30 O     0.00000   -0.00875   -1.50428
 31 Ti    0.00000   -0.03595    1.96519
 32 Ti   -0.00000    0.18510   -1.69278
 33 O    -0.90209   -0.00990    0.23012
 34 O     0.90209   -0.00990    0.23012
 35 O     0.00000   -0.00622   -0.72497
 36 O    -0.00000    0.03701    0.23808
 37 Ti    0.00000   -0.46150    0.03740
 38 Ti    0.00000   -0.10996   -0.61425
 39 O    -0.10616    0.09292    0.04585
 40 O     0.10616    0.09292    0.04585
 41 O    -0.00000    0.15110    0.46013
 42 O    -0.00000    0.12615    0.59615
 43 Ti    0.00000   -0.48383   -0.95670
 44 Ti    0.00000   -1.03397   -2.65734
 45 O    -0.20160    2.11916    0.83221
 46 O     0.20160    2.11916    0.83221
 47 O    -0.00000    0.35052    0.88117
 48 O    -0.00000    0.00528    2.24202
 49 Ti   -0.00000    0.02568   -3.62404
 50 Ti    0.00000   -0.00184    2.99173
 51 O    -2.48713   -0.00241   -0.94113
 52 O     2.48713   -0.00241   -0.94113
 53 O    -0.00000    0.01701    1.30372
 54 O    -0.00000    0.00061   -1.50940
 55 Ti   -0.00000    0.01376    1.93771
 56 Ti    0.00000   -0.19296   -1.57932
 57 O    -0.83379   -0.02674    0.12985
 58 O     0.83379   -0.02674    0.12985
 59 O    -0.00000    0.07159   -0.71886
 60 O     0.00000   -0.05612    0.25854
 61 Ti   -0.00000    0.01472   -0.54805
 62 Ti   -0.00000    0.11350   -0.64331
 63 O    -0.00221    0.02422    0.16488
 64 O     0.00221    0.02422    0.16488
 65 O     0.00000   -0.14327    0.62906
 66 O     0.00000   -0.35447    0.67469
 67 Ti   -0.00000    0.33983   -0.93581
 68 Ti   -0.00000    2.47978   -1.14009
 69 O    -0.46935   -1.49487    1.07856
 70 O     0.46935   -1.49487    1.07856
 71 O     0.00000   -0.60431    0.43760
 72 N    -0.00000    0.33799   -0.01747
 73 N     0.00000   -0.19167   -0.06398
 74 O     0.00000   -0.03720    0.29996

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O TiTiO           
            O                     
        OTi   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.471254   25.259636    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.554189   24.913873    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.691697   24.530290    ( 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  13:34:25  -2.70   +inf  -610.298347    3      1      
iter:   2  13:36:21  -3.55  -3.43  -610.288939    2      1      
iter:   3  13:38:17  -3.70  -3.54  -610.290460    3      1      
iter:   4  13:40:12  -3.53  -3.53  -610.281301    3      1      
iter:   5  13:41:59  -4.53  -3.99  -610.283224    3      1      
iter:   6  13:43:50  -4.48  -4.17  -610.282952    3      1      
iter:   7  13:45:43  -4.56  -4.32  -610.282019    3      1      
iter:   8  13:47:36  -5.50  -4.38  -610.281797    2      1      
iter:   9  13:49:35  -5.59  -4.49  -610.281802    3      1      
iter:  10  13:51:30  -6.03  -4.47  -610.282445    3      1      
iter:  11  13:53:26  -6.45  -4.63  -610.282197    2      1      
iter:  12  13:55:19  -6.57  -4.68  -610.282208    2      1      
iter:  13  13:57:15  -6.83  -4.94  -610.282107    2      1      
iter:  14  13:59:11  -7.24  -5.02  -610.282097    2      1      
iter:  15  14:01:09  -7.35  -5.15  -610.282162    2      1      
iter:  16  14:03:08  -7.72  -5.41  -610.282149    2      1      

Converged after 16 iterations.

Dipole moment: (-53.287103, -60.362296, 1.177821) |e|*Ang

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

Kinetic:       +655.555089
Potential:     -808.322337
External:        +0.000000
XC:            -488.165459
Entropy (-ST):   -0.380592
Local:          +30.840854
--------------------------
Free energy:   -610.472445
Extrapolated:  -610.282149

Fermi level: -5.44061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.85200    0.21865
  0   297     -5.43257    0.10664
  0   298     -5.32049    0.05139
  0   299     -5.26528    0.03281

  1   296     -5.87936    0.43899
  1   297     -5.47492    0.25996
  1   298     -5.31217    0.09636
  1   299     -5.28432    0.07699



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25732
  1 Ti    0.00000   -0.04978   -3.65800
  2 Ti    0.00000   -0.00357    2.98611
  3 O    -2.48543    0.00356   -0.94044
  4 O     2.48543    0.00356   -0.94044
  5 O    -0.00000    0.00230    1.45370
  6 O    -0.00000    0.01297   -1.50931
  7 Ti   -0.00000    0.02177    1.95914
  8 Ti   -0.00000    0.00054   -1.45073
  9 O    -0.84873    0.06545    0.17855
 10 O     0.84873    0.06545    0.17855
 11 O     0.00000   -0.01234   -0.83554
 12 O     0.00000   -0.07970    0.12296
 13 Ti   -0.00000    0.47123   -0.00284
 14 Ti   -0.00000    0.05589   -0.61572
 15 O    -0.04427   -0.10606    0.06155
 16 O     0.04427   -0.10606    0.06155
 17 O     0.00000   -0.08247   -1.36243
 18 O    -0.00000    0.02290    0.74599
 19 Ti   -0.00000    0.25221   -0.85552
 20 Ru    0.00000   -0.81834    0.03683
 21 O     0.40495   -0.88295    0.22882
 22 O    -0.40495   -0.88295    0.22882
 23 O    -0.00000    0.25065    0.28085
 24 O     0.00000   -0.01041    2.24732
 25 Ti   -0.00000    0.02293   -3.67352
 26 Ti   -0.00000    0.00546    2.98660
 27 O    -2.48284   -0.00091   -0.93883
 28 O     2.48284   -0.00091   -0.93883
 29 O     0.00000   -0.00939    1.37942
 30 O     0.00000   -0.00874   -1.50421
 31 Ti    0.00000   -0.03595    1.96486
 32 Ti   -0.00000    0.18513   -1.69332
 33 O    -0.90211   -0.00988    0.23002
 34 O     0.90211   -0.00988    0.23002
 35 O     0.00000   -0.00618   -0.72504
 36 O    -0.00000    0.03711    0.23808
 37 Ti    0.00000   -0.46161    0.03761
 38 Ti    0.00000   -0.10991   -0.61408
 39 O    -0.10628    0.09308    0.04570
 40 O     0.10628    0.09308    0.04570
 41 O    -0.00000    0.15132    0.46093
 42 O    -0.00000    0.12617    0.59641
 43 Ti    0.00000   -0.48220   -0.95748
 44 Ti    0.00000   -1.04056   -2.64778
 45 O    -0.20025    2.11914    0.82933
 46 O     0.20025    2.11914    0.82933
 47 O    -0.00000    0.35017    0.88168
 48 O    -0.00000    0.00527    2.24211
 49 Ti   -0.00000    0.02569   -3.62397
 50 Ti    0.00000   -0.00184    2.99172
 51 O    -2.48720   -0.00240   -0.94103
 52 O     2.48720   -0.00240   -0.94103
 53 O    -0.00000    0.01700    1.30374
 54 O    -0.00000    0.00059   -1.50934
 55 Ti   -0.00000    0.01377    1.93742
 56 Ti    0.00000   -0.19296   -1.57981
 57 O    -0.83383   -0.02674    0.12976
 58 O     0.83383   -0.02674    0.12976
 59 O    -0.00000    0.07155   -0.71896
 60 O     0.00000   -0.05625    0.25847
 61 Ti   -0.00000    0.01476   -0.54770
 62 Ti   -0.00000    0.11356   -0.64306
 63 O    -0.00213    0.02421    0.16485
 64 O     0.00213    0.02421    0.16485
 65 O     0.00000   -0.14348    0.62884
 66 O     0.00000   -0.35449    0.67481
 67 Ti   -0.00000    0.33956   -0.93613
 68 Ti   -0.00000    2.48030   -1.13949
 69 O    -0.46929   -1.49531    1.07841
 70 O     0.46929   -1.49531    1.07841
 71 O     0.00000   -0.60401    0.43883
 72 N    -0.00000    0.11334    0.01405
 73 N    -0.00000    0.02355   -0.10489
 74 O     0.00000   -0.13761    0.26271

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O TiTiO           
            O                     
        OTi   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.475429   25.258283    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.556148   24.907842    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.694331   24.530894    ( 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  14:32:51  -3.55   +inf  -610.287502    3      1      
iter:   2  14:34:50  -4.22  -3.83  -610.283711    3      1      
iter:   3  14:36:48  -4.57  -3.92  -610.284259    2      1      
iter:   4  14:38:47  -4.55  -4.06  -610.282214    2      1      
iter:   5  14:40:50  -4.83  -4.29  -610.283409    3      1      
iter:   6  14:42:51  -5.27  -4.43  -610.283271    2      1      
iter:   7  14:44:50  -5.67  -4.47  -610.282588    2      1      
iter:   8  14:46:50  -5.44  -4.63  -610.282962    3      1      
iter:   9  14:48:47  -6.09  -4.63  -610.282822    2      1      
iter:  10  14:50:45  -6.47  -4.72  -610.282766    2      1      
iter:  11  14:52:43  -6.72  -4.81  -610.282758    2      1      
iter:  12  14:54:44  -7.01  -4.98  -610.282695    2      1      
iter:  13  14:56:42  -7.58  -5.23  -610.282653    2      1      

Converged after 13 iterations.

Dipole moment: (-53.287063, -60.278577, 1.176621) |e|*Ang

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

Kinetic:       +655.804836
Potential:     -808.516433
External:        +0.000000
XC:            -488.223024
Entropy (-ST):   -0.380613
Local:          +30.842275
--------------------------
Free energy:   -610.472959
Extrapolated:  -610.282653

Fermi level: -5.44178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.85300    0.21864
  0   297     -5.43385    0.10670
  0   298     -5.32176    0.05143
  0   299     -5.26618    0.03273

  1   296     -5.88036    0.43898
  1   297     -5.47609    0.25997
  1   298     -5.31341    0.09641
  1   299     -5.28539    0.07693



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25731
  1 Ti    0.00000   -0.04979   -3.65872
  2 Ti    0.00000   -0.00359    2.98581
  3 O    -2.48549    0.00356   -0.94080
  4 O     2.48549    0.00356   -0.94080
  5 O    -0.00000    0.00229    1.45352
  6 O    -0.00000    0.01295   -1.50936
  7 Ti   -0.00000    0.02167    1.95868
  8 Ti   -0.00000    0.00055   -1.45083
  9 O    -0.84868    0.06544    0.17847
 10 O     0.84868    0.06544    0.17847
 11 O     0.00000   -0.01234   -0.83545
 12 O     0.00000   -0.07970    0.12289
 13 Ti   -0.00000    0.47090   -0.00311
 14 Ti   -0.00000    0.05603   -0.61589
 15 O    -0.04451   -0.10612    0.06165
 16 O     0.04451   -0.10612    0.06165
 17 O     0.00000   -0.08221   -1.36272
 18 O    -0.00000    0.02294    0.74671
 19 Ti   -0.00000    0.25243   -0.85619
 20 Ru    0.00000   -0.81797    0.03248
 21 O     0.40515   -0.88256    0.22911
 22 O    -0.40515   -0.88256    0.22911
 23 O    -0.00000    0.25109    0.28017
 24 O     0.00000   -0.01042    2.24730
 25 Ti   -0.00000    0.02294   -3.67425
 26 Ti   -0.00000    0.00547    2.98630
 27 O    -2.48291   -0.00092   -0.93921
 28 O     2.48291   -0.00092   -0.93921
 29 O     0.00000   -0.00939    1.37922
 30 O     0.00000   -0.00874   -1.50425
 31 Ti    0.00000   -0.03588    1.96444
 32 Ti   -0.00000    0.18525   -1.69326
 33 O    -0.90207   -0.00989    0.22996
 34 O     0.90207   -0.00989    0.22996
 35 O     0.00000   -0.00615   -0.72488
 36 O    -0.00000    0.03719    0.23806
 37 Ti    0.00000   -0.46168    0.03720
 38 Ti    0.00000   -0.10995   -0.61433
 39 O    -0.10652    0.09313    0.04587
 40 O     0.10652    0.09313    0.04587
 41 O    -0.00000    0.15142    0.46060
 42 O    -0.00000    0.12610    0.59690
 43 Ti    0.00000   -0.48203   -0.95812
 44 Ti    0.00000   -1.04232   -2.64834
 45 O    -0.20026    2.11813    0.82987
 46 O     0.20026    2.11813    0.82987
 47 O    -0.00000    0.35001    0.88137
 48 O    -0.00000    0.00528    2.24210
 49 Ti   -0.00000    0.02570   -3.62467
 50 Ti    0.00000   -0.00184    2.99144
 51 O    -2.48727   -0.00240   -0.94140
 52 O     2.48727   -0.00240   -0.94140
 53 O    -0.00000    0.01701    1.30357
 54 O    -0.00000    0.00061   -1.50937
 55 Ti   -0.00000    0.01381    1.93711
 56 Ti    0.00000   -0.19309   -1.57975
 57 O    -0.83381   -0.02672    0.12975
 58 O     0.83381   -0.02672    0.12975
 59 O    -0.00000    0.07153   -0.71878
 60 O     0.00000   -0.05635    0.25849
 61 Ti   -0.00000    0.01518   -0.54833
 62 Ti   -0.00000    0.11348   -0.64346
 63 O    -0.00226    0.02421    0.16500
 64 O     0.00226    0.02421    0.16500
 65 O     0.00000   -0.14352    0.62890
 66 O     0.00000   -0.35447    0.67525
 67 Ti   -0.00000    0.33926   -0.93628
 68 Ti   -0.00000    2.48043   -1.13989
 69 O    -0.46892   -1.49503    1.07854
 70 O     0.46892   -1.49503    1.07854
 71 O     0.00000   -0.60407    0.43700
 72 N    -0.00000    0.02422   -0.01022
 73 N     0.00000   -0.01758    0.00102
 74 O     0.00000   -0.02779    0.20298

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O TiTiO           
            O                     
        OTi   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.477797   25.258543    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.555340   24.901164    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.696827   24.536305    ( 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  15:24:19  -3.31   +inf  -610.286748    3      1      
iter:   2  15:26:21  -3.85  -3.86  -610.283003    3      1      
iter:   3  15:28:23  -4.18  -3.92  -610.284145    2      1      
iter:   4  15:30:21  -4.36  -4.17  -610.283487    2      1      
iter:   5  15:32:21  -4.49  -4.31  -610.283914    3      1      
iter:   6  15:34:22  -5.01  -4.44  -610.283958    2      1      
iter:   7  15:36:21  -5.37  -4.45  -610.283856    2      1      
iter:   8  15:38:22  -5.42  -4.51  -610.283125    3      1      
iter:   9  15:40:20  -5.92  -4.50  -610.283229    2      1      
iter:  10  15:42:19  -6.18  -4.58  -610.283061    2      1      
iter:  11  15:44:16  -6.23  -4.60  -610.283166    2      1      
iter:  12  15:46:15  -6.55  -4.83  -610.283304    2      1      
iter:  13  15:48:11  -6.82  -4.93  -610.283316    2      1      
iter:  14  15:50:08  -7.04  -4.97  -610.283219    2      1      
iter:  15  15:52:04  -7.05  -5.20  -610.283348    2      1      
iter:  16  15:54:01  -7.44  -5.36  -610.283282    2      1      

Converged after 16 iterations.

Dipole moment: (-53.287095, -60.234538, 1.174994) |e|*Ang

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

Kinetic:       +655.984944
Potential:     -808.658146
External:        +0.000000
XC:            -488.261740
Entropy (-ST):   -0.380568
Local:          +30.841944
--------------------------
Free energy:   -610.473566
Extrapolated:  -610.283282

Fermi level: -5.44337

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.85461    0.21864
  0   297     -5.43550    0.10674
  0   298     -5.32343    0.05146
  0   299     -5.26753    0.03266

  1   296     -5.88196    0.43898
  1   297     -5.47768    0.25998
  1   298     -5.31507    0.09646
  1   299     -5.28685    0.07684



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25739
  1 Ti    0.00000   -0.04978   -3.65849
  2 Ti    0.00000   -0.00358    2.98600
  3 O    -2.48542    0.00356   -0.94029
  4 O     2.48542    0.00356   -0.94029
  5 O    -0.00000    0.00230    1.45388
  6 O    -0.00000    0.01296   -1.50917
  7 Ti   -0.00000    0.02171    1.95884
  8 Ti   -0.00000    0.00052   -1.45090
  9 O    -0.84871    0.06544    0.17852
 10 O     0.84871    0.06544    0.17852
 11 O     0.00000   -0.01234   -0.83551
 12 O     0.00000   -0.07969    0.12291
 13 Ti   -0.00000    0.47122   -0.00269
 14 Ti   -0.00000    0.05593   -0.61574
 15 O    -0.04437   -0.10607    0.06153
 16 O     0.04437   -0.10607    0.06153
 17 O     0.00000   -0.08214   -1.36317
 18 O    -0.00000    0.02294    0.74623
 19 Ti   -0.00000    0.25124   -0.85618
 20 Ru    0.00000   -0.81911    0.03066
 21 O     0.40515   -0.88246    0.22861
 22 O    -0.40515   -0.88246    0.22861
 23 O    -0.00000    0.25125    0.28177
 24 O     0.00000   -0.01041    2.24737
 25 Ti   -0.00000    0.02293   -3.67402
 26 Ti   -0.00000    0.00547    2.98649
 27 O    -2.48283   -0.00091   -0.93870
 28 O     2.48283   -0.00091   -0.93870
 29 O     0.00000   -0.00940    1.37960
 30 O     0.00000   -0.00874   -1.50406
 31 Ti    0.00000   -0.03592    1.96456
 32 Ti   -0.00000    0.18519   -1.69343
 33 O    -0.90209   -0.00988    0.22999
 34 O     0.90209   -0.00988    0.22999
 35 O     0.00000   -0.00617   -0.72501
 36 O    -0.00000    0.03719    0.23809
 37 Ti    0.00000   -0.46188    0.03772
 38 Ti    0.00000   -0.11001   -0.61426
 39 O    -0.10636    0.09310    0.04575
 40 O     0.10636    0.09310    0.04575
 41 O    -0.00000    0.15129    0.46098
 42 O    -0.00000    0.12599    0.59657
 43 Ti    0.00000   -0.48119   -0.95828
 44 Ti    0.00000   -1.04351   -2.64371
 45 O    -0.20050    2.11827    0.83013
 46 O     0.20050    2.11827    0.83013
 47 O    -0.00000    0.34965    0.88151
 48 O    -0.00000    0.00528    2.24217
 49 Ti   -0.00000    0.02570   -3.62446
 50 Ti    0.00000   -0.00184    2.99163
 51 O    -2.48719   -0.00240   -0.94089
 52 O     2.48719   -0.00240   -0.94089
 53 O    -0.00000    0.01701    1.30393
 54 O    -0.00000    0.00060   -1.50919
 55 Ti   -0.00000    0.01381    1.93718
 56 Ti    0.00000   -0.19302   -1.57990
 57 O    -0.83382   -0.02673    0.12977
 58 O     0.83382   -0.02673    0.12977
 59 O    -0.00000    0.07155   -0.71890
 60 O     0.00000   -0.05633    0.25843
 61 Ti   -0.00000    0.01501   -0.54797
 62 Ti   -0.00000    0.11364   -0.64320
 63 O    -0.00214    0.02420    0.16483
 64 O     0.00214    0.02420    0.16483
 65 O     0.00000   -0.14351    0.62873
 66 O     0.00000   -0.35436    0.67479
 67 Ti   -0.00000    0.33957   -0.93596
 68 Ti   -0.00000    2.48040   -1.13958
 69 O    -0.46921   -1.49553    1.07780
 70 O     0.46921   -1.49553    1.07780
 71 O     0.00000   -0.60394    0.43747
 72 N     0.00000   -0.09441   -0.04334
 73 N    -0.00000    0.05282    0.10040
 74 O    -0.00000    0.02421    0.15475

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                NO                
          OTi   O TiTiO           
            O                     
        OTi   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.480168   25.257176    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.557222   24.899286    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.699837   24.539860    ( 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  16:12:37  -3.89   +inf  -610.286035    3      1      
iter:   2  16:14:36  -4.53  -4.02  -610.283284    2      1      
iter:   3  16:16:33  -4.91  -4.08  -610.284266    2      1      
iter:   4  16:18:31  -4.82  -4.36  -610.283533    3      1      
iter:   5  16:20:30  -5.39  -4.62  -610.283964    3      1      
iter:   6  16:22:32  -5.66  -4.75  -610.283998    2      1      
iter:   7  16:24:31  -5.86  -4.78  -610.283674    2      1      
iter:   8  16:26:28  -5.95  -4.95  -610.283814    3      1      
iter:   9  16:28:25  -6.55  -4.98  -610.283733    2      1      
iter:  10  16:30:25  -6.93  -5.04  -610.283765    2      1      
iter:  11  16:32:21  -7.29  -5.10  -610.283710    2      1      
iter:  12  16:34:15  -7.42  -5.16  -610.283720    2      1      

Converged after 12 iterations.

Dipole moment: (-53.287061, -60.187723, 1.174592) |e|*Ang

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

Kinetic:       +656.095691
Potential:     -808.746401
External:        +0.000000
XC:            -488.285133
Entropy (-ST):   -0.380506
Local:          +30.842376
--------------------------
Free energy:   -610.473973
Extrapolated:  -610.283720

Fermi level: -5.44365

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.85487    0.21864
  0   297     -5.43583    0.10677
  0   298     -5.32379    0.05149
  0   299     -5.26761    0.03261

  1   296     -5.88222    0.43898
  1   297     -5.47800    0.26001
  1   298     -5.31543    0.09652
  1   299     -5.28695    0.07673



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25739
  1 Ti    0.00000   -0.04980   -3.65893
  2 Ti    0.00000   -0.00358    2.98559
  3 O    -2.48556    0.00356   -0.94083
  4 O     2.48556    0.00356   -0.94083
  5 O    -0.00000    0.00229    1.45355
  6 O    -0.00000    0.01295   -1.50928
  7 Ti   -0.00000    0.02167    1.95880
  8 Ti   -0.00000    0.00054   -1.45095
  9 O    -0.84865    0.06543    0.17849
 10 O     0.84865    0.06543    0.17849
 11 O     0.00000   -0.01234   -0.83541
 12 O     0.00000   -0.07967    0.12300
 13 Ti   -0.00000    0.47115   -0.00286
 14 Ti   -0.00000    0.05597   -0.61597
 15 O    -0.04447   -0.10613    0.06164
 16 O     0.04447   -0.10613    0.06164
 17 O     0.00000   -0.08194   -1.36416
 18 O    -0.00000    0.02297    0.74713
 19 Ti   -0.00000    0.25097   -0.85698
 20 Ru    0.00000   -0.81967    0.02968
 21 O     0.40576   -0.88294    0.22797
 22 O    -0.40576   -0.88294    0.22797
 23 O    -0.00000    0.25156    0.28069
 24 O     0.00000   -0.01041    2.24739
 25 Ti   -0.00000    0.02294   -3.67445
 26 Ti   -0.00000    0.00548    2.98609
 27 O    -2.48297   -0.00091   -0.93923
 28 O     2.48297   -0.00091   -0.93923
 29 O     0.00000   -0.00939    1.37925
 30 O     0.00000   -0.00873   -1.50418
 31 Ti    0.00000   -0.03588    1.96453
 32 Ti   -0.00000    0.18522   -1.69347
 33 O    -0.90205   -0.00987    0.22997
 34 O     0.90205   -0.00987    0.22997
 35 O     0.00000   -0.00615   -0.72488
 36 O    -0.00000    0.03730    0.23819
 37 Ti    0.00000   -0.46203    0.03745
 38 Ti    0.00000   -0.11002   -0.61448
 39 O    -0.10645    0.09318    0.04590
 40 O     0.10645    0.09318    0.04590
 41 O    -0.00000    0.15141    0.46143
 42 O    -0.00000    0.12588    0.59732
 43 Ti    0.00000   -0.48089   -0.95905
 44 Ti    0.00000   -1.04415   -2.64411
 45 O    -0.20066    2.11838    0.83102
 46 O     0.20066    2.11838    0.83102
 47 O    -0.00000    0.34963    0.88054
 48 O    -0.00000    0.00528    2.24219
 49 Ti   -0.00000    0.02570   -3.62488
 50 Ti    0.00000   -0.00185    2.99123
 51 O    -2.48733   -0.00240   -0.94142
 52 O     2.48733   -0.00240   -0.94142
 53 O    -0.00000    0.01701    1.30360
 54 O    -0.00000    0.00060   -1.50930
 55 Ti   -0.00000    0.01381    1.93716
 56 Ti    0.00000   -0.19306   -1.57992
 57 O    -0.83377   -0.02672    0.12975
 58 O     0.83377   -0.02672    0.12975
 59 O    -0.00000    0.07153   -0.71877
 60 O     0.00000   -0.05644    0.25852
 61 Ti   -0.00000    0.01524   -0.54816
 62 Ti   -0.00000    0.11362   -0.64346
 63 O    -0.00212    0.02417    0.16505
 64 O     0.00212    0.02417    0.16505
 65 O     0.00000   -0.14362    0.62920
 66 O     0.00000   -0.35438    0.67551
 67 Ti   -0.00000    0.33973   -0.93638
 68 Ti   -0.00000    2.48022   -1.14013
 69 O    -0.46916   -1.49554    1.07775
 70 O     0.46916   -1.49554    1.07775
 71 O     0.00000   -0.60412    0.43629
 72 N     0.00000   -0.13705   -0.04946
 73 N    -0.00000    0.07024    0.10842
 74 O    -0.00000    0.08655    0.12630

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.485619   25.252552    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.563308   24.896966    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.711065   24.560950    ( 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  17:14:19  -2.69   +inf  -610.287579    3      1      
iter:   2  17:16:07  -3.42  -3.81  -610.286637    3      1      
iter:   3  17:17:56  -3.79  -3.87  -610.287810    3      1      
iter:   4  17:19:44  -3.92  -3.92  -610.286431    3      1      
iter:   5  17:21:32  -4.22  -4.14  -610.286770    3      1      
iter:   6  17:23:20  -4.47  -4.26  -610.286748    3      1      
iter:   7  17:25:08  -4.59  -4.30  -610.286081    3      1      
iter:   8  17:26:57  -5.18  -4.49  -610.286117    2      1      
iter:   9  17:28:48  -5.45  -4.53  -610.286449    2      1      
iter:  10  17:30:40  -6.04  -4.64  -610.286236    2      1      
iter:  11  17:32:30  -6.34  -4.65  -610.286493    2      1      
iter:  12  17:34:19  -6.25  -4.90  -610.286399    3      1      
iter:  13  17:36:09  -6.73  -4.96  -610.286391    2      1      
iter:  14  17:38:00  -7.00  -5.09  -610.286394    2      1      
iter:  15  17:39:51  -7.40  -5.21  -610.286429    2      1      

Converged after 15 iterations.

Dipole moment: (-53.287106, -60.080129, 1.171197) |e|*Ang

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

Kinetic:       +656.291720
Potential:     -808.904128
External:        +0.000000
XC:            -488.325302
Entropy (-ST):   -0.380398
Local:          +30.841479
--------------------------
Free energy:   -610.476628
Extrapolated:  -610.286429

Fermi level: -5.44696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.85823    0.21864
  0   297     -5.43915    0.10677
  0   298     -5.32721    0.05154
  0   299     -5.27078    0.03257

  1   296     -5.88559    0.43898
  1   297     -5.48144    0.26016
  1   298     -5.31885    0.09660
  1   299     -5.28992    0.07651



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25725
  1 Ti    0.00000   -0.04979   -3.65866
  2 Ti    0.00000   -0.00357    2.98535
  3 O    -2.48545    0.00356   -0.94043
  4 O     2.48545    0.00356   -0.94043
  5 O    -0.00000    0.00231    1.45434
  6 O    -0.00000    0.01298   -1.50891
  7 Ti   -0.00000    0.02171    1.95911
  8 Ti   -0.00000    0.00053   -1.45077
  9 O    -0.84871    0.06547    0.17873
 10 O     0.84871    0.06547    0.17873
 11 O     0.00000   -0.01232   -0.83534
 12 O     0.00000   -0.07951    0.12315
 13 Ti   -0.00000    0.47124   -0.00251
 14 Ti   -0.00000    0.05576   -0.61614
 15 O    -0.04441   -0.10595    0.06153
 16 O     0.04441   -0.10595    0.06153
 17 O     0.00000   -0.08158   -1.36510
 18 O    -0.00000    0.02355    0.74599
 19 Ti   -0.00000    0.24859   -0.85525
 20 Ru    0.00000   -0.82716    0.02583
 21 O     0.40576   -0.88245    0.22674
 22 O    -0.40576   -0.88245    0.22674
 23 O    -0.00000    0.25325    0.28282
 24 O     0.00000   -0.01042    2.24725
 25 Ti   -0.00000    0.02293   -3.67420
 26 Ti   -0.00000    0.00547    2.98584
 27 O    -2.48286   -0.00091   -0.93883
 28 O     2.48286   -0.00091   -0.93883
 29 O     0.00000   -0.00940    1.38007
 30 O     0.00000   -0.00875   -1.50381
 31 Ti    0.00000   -0.03593    1.96481
 32 Ti   -0.00000    0.18516   -1.69339
 33 O    -0.90208   -0.00987    0.23021
 34 O     0.90208   -0.00987    0.23021
 35 O     0.00000   -0.00618   -0.72481
 36 O    -0.00000    0.03716    0.23842
 37 Ti    0.00000   -0.46253    0.03737
 38 Ti    0.00000   -0.10998   -0.61481
 39 O    -0.10634    0.09318    0.04583
 40 O     0.10634    0.09318    0.04583
 41 O    -0.00000    0.15109    0.46194
 42 O    -0.00000    0.12531    0.59679
 43 Ti    0.00000   -0.47994   -0.95836
 44 Ti    0.00000   -1.04045   -2.63715
 45 O    -0.20170    2.11819    0.83641
 46 O     0.20170    2.11819    0.83641
 47 O    -0.00000    0.34850    0.88161
 48 O    -0.00000    0.00527    2.24204
 49 Ti   -0.00000    0.02570   -3.62464
 50 Ti    0.00000   -0.00185    2.99097
 51 O    -2.48722   -0.00241   -0.94102
 52 O     2.48722   -0.00241   -0.94102
 53 O    -0.00000    0.01700    1.30436
 54 O    -0.00000    0.00060   -1.50894
 55 Ti   -0.00000    0.01382    1.93741
 56 Ti    0.00000   -0.19300   -1.57980
 57 O    -0.83382   -0.02676    0.12996
 58 O     0.83382   -0.02676    0.12996
 59 O    -0.00000    0.07154   -0.71880
 60 O     0.00000   -0.05642    0.25860
 61 Ti   -0.00000    0.01567   -0.54828
 62 Ti   -0.00000    0.11380   -0.64320
 63 O    -0.00211    0.02402    0.16487
 64 O     0.00211    0.02402    0.16487
 65 O     0.00000   -0.14362    0.62816
 66 O     0.00000   -0.35430    0.67431
 67 Ti   -0.00000    0.34103   -0.93401
 68 Ti   -0.00000    2.48113   -1.13725
 69 O    -0.46951   -1.49630    1.07815
 70 O     0.46951   -1.49630    1.07815
 71 O     0.00000   -0.60445    0.43641
 72 N     0.00000   -0.18871   -0.07832
 73 N    -0.00000    0.05247    0.20781
 74 O    -0.00000    0.19486   -0.01676

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.489644   25.247821    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.568953   24.897512    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.722376   24.583987    ( 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  18:12:33  -2.68   +inf  -610.286308    3      1      
iter:   2  18:14:21  -3.44  -3.88  -610.288696    3      1      
iter:   3  18:16:09  -3.76  -3.98  -610.288355    3      1      
iter:   4  18:17:56  -3.99  -4.01  -610.289802    3      1      
iter:   5  18:19:44  -4.32  -4.06  -610.287833    3      1      
iter:   6  18:21:32  -4.55  -4.25  -610.287639    3      1      
iter:   7  18:23:21  -4.72  -4.30  -610.288818    3      1      
iter:   8  18:25:10  -5.18  -4.63  -610.288787    2      1      
iter:   9  18:27:00  -5.41  -4.70  -610.288625    2      1      
iter:  10  18:28:52  -5.73  -4.80  -610.288748    2      1      
iter:  11  18:30:43  -6.12  -4.86  -610.288580    2      1      
iter:  12  18:32:33  -6.43  -5.06  -610.288523    2      1      
iter:  13  18:34:23  -6.80  -5.21  -610.288429    2      1      
iter:  14  18:36:12  -6.94  -5.36  -610.288440    2      1      
iter:  15  18:38:02  -7.26  -5.34  -610.288470    2      1      
iter:  16  18:39:43  -7.47  -5.36  -610.288480    2      1      

Converged after 16 iterations.

Dipole moment: (-53.287089, -60.002141, 1.168869) |e|*Ang

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

Kinetic:       +656.402360
Potential:     -809.003137
External:        +0.000000
XC:            -488.339486
Entropy (-ST):   -0.380390
Local:          +30.841978
--------------------------
Free energy:   -610.478675
Extrapolated:  -610.288480

Fermi level: -5.44927

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.86024    0.21863
  0   297     -5.44143    0.10676
  0   298     -5.32960    0.05157
  0   299     -5.27309    0.03257

  1   296     -5.88759    0.43896
  1   297     -5.48390    0.26032
  1   298     -5.32123    0.09666
  1   299     -5.29197    0.07635



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25763
  1 Ti    0.00000   -0.04979   -3.65845
  2 Ti    0.00000   -0.00357    2.98572
  3 O    -2.48551    0.00356   -0.94020
  4 O     2.48551    0.00356   -0.94020
  5 O    -0.00000    0.00231    1.45416
  6 O    -0.00000    0.01298   -1.50906
  7 Ti   -0.00000    0.02169    1.95862
  8 Ti   -0.00000    0.00055   -1.45117
  9 O    -0.84871    0.06545    0.17856
 10 O     0.84871    0.06545    0.17856
 11 O     0.00000   -0.01229   -0.83550
 12 O     0.00000   -0.07940    0.12300
 13 Ti   -0.00000    0.47118   -0.00283
 14 Ti   -0.00000    0.05574   -0.61657
 15 O    -0.04440   -0.10594    0.06136
 16 O     0.04440   -0.10594    0.06136
 17 O     0.00000   -0.08104   -1.36657
 18 O    -0.00000    0.02409    0.74619
 19 Ti   -0.00000    0.24770   -0.85577
 20 Ru    0.00000   -0.83286    0.02317
 21 O     0.40579   -0.88167    0.22475
 22 O    -0.40579   -0.88167    0.22475
 23 O    -0.00000    0.25493    0.28128
 24 O     0.00000   -0.01041    2.24762
 25 Ti   -0.00000    0.02293   -3.67398
 26 Ti   -0.00000    0.00547    2.98622
 27 O    -2.48293   -0.00091   -0.93860
 28 O     2.48293   -0.00091   -0.93860
 29 O     0.00000   -0.00939    1.37991
 30 O     0.00000   -0.00874   -1.50395
 31 Ti    0.00000   -0.03591    1.96435
 32 Ti   -0.00000    0.18517   -1.69381
 33 O    -0.90210   -0.00985    0.23006
 34 O     0.90210   -0.00985    0.23006
 35 O     0.00000   -0.00619   -0.72492
 36 O    -0.00000    0.03725    0.23838
 37 Ti    0.00000   -0.46277    0.03679
 38 Ti    0.00000   -0.10996   -0.61534
 39 O    -0.10630    0.09332    0.04576
 40 O     0.10630    0.09332    0.04576
 41 O    -0.00000    0.15093    0.46267
 42 O    -0.00000    0.12482    0.59711
 43 Ti    0.00000   -0.47933   -0.95889
 44 Ti    0.00000   -1.03922   -2.63522
 45 O    -0.20476    2.11793    0.84309
 46 O     0.20476    2.11793    0.84309
 47 O    -0.00000    0.34707    0.87935
 48 O    -0.00000    0.00528    2.24240
 49 Ti   -0.00000    0.02571   -3.62442
 50 Ti    0.00000   -0.00185    2.99134
 51 O    -2.48729   -0.00240   -0.94080
 52 O     2.48729   -0.00240   -0.94080
 53 O    -0.00000    0.01699    1.30420
 54 O    -0.00000    0.00058   -1.50909
 55 Ti   -0.00000    0.01381    1.93694
 56 Ti    0.00000   -0.19302   -1.58017
 57 O    -0.83383   -0.02676    0.12980
 58 O     0.83383   -0.02676    0.12980
 59 O    -0.00000    0.07151   -0.71902
 60 O     0.00000   -0.05658    0.25842
 61 Ti   -0.00000    0.01605   -0.54877
 62 Ti   -0.00000    0.11381   -0.64337
 63 O    -0.00196    0.02384    0.16478
 64 O     0.00196    0.02384    0.16478
 65 O     0.00000   -0.14389    0.62792
 66 O     0.00000   -0.35437    0.67389
 67 Ti   -0.00000    0.34172   -0.93472
 68 Ti   -0.00000    2.48159   -1.13733
 69 O    -0.46951   -1.49719    1.07671
 70 O     0.46951   -1.49719    1.07671
 71 O     0.00000   -0.60462    0.43396
 72 N     0.00000   -0.23271   -0.09432
 73 N    -0.00000    0.05668    0.28988
 74 O    -0.00000    0.29360   -0.05908

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.491195   25.243525    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.573559   24.902209    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.733262   24.609280    ( 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  19:14:38  -2.66   +inf  -610.284571    3      1      
iter:   2  19:16:24  -3.45  -3.67  -610.291863    3      1      
iter:   3  19:18:13  -3.87  -3.78  -610.290100    3      1      
iter:   4  19:20:00  -4.05  -3.90  -610.291471    3      1      
iter:   5  19:21:49  -4.21  -4.09  -610.290545    3      1      
iter:   6  19:23:39  -4.49  -4.22  -610.289111    3      1      
iter:   7  19:25:26  -4.70  -4.28  -610.290640    3      1      
iter:   8  19:27:14  -5.17  -4.46  -610.290863    2      1      
iter:   9  19:29:06  -5.39  -4.56  -610.290624    2      1      
iter:  10  19:30:56  -5.71  -4.70  -610.290853    2      1      
iter:  11  19:32:42  -6.06  -4.68  -610.290436    2      1      
iter:  12  19:34:29  -6.33  -4.90  -610.290540    2      1      
iter:  13  19:36:20  -6.56  -4.95  -610.290704    2      1      
iter:  14  19:38:12  -6.76  -5.11  -610.290625    2      1      
iter:  15  19:40:04  -7.05  -5.26  -610.290558    2      1      
iter:  16  19:41:53  -7.27  -5.37  -610.290675    2      1      
iter:  17  19:43:32  -7.61  -5.41  -610.290616    2      1      

Converged after 17 iterations.

Dipole moment: (-53.287070, -59.972362, 1.167157) |e|*Ang

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

Kinetic:       +656.294670
Potential:     -808.932446
External:        +0.000000
XC:            -488.305328
Entropy (-ST):   -0.380376
Local:          +30.842676
--------------------------
Free energy:   -610.480804
Extrapolated:  -610.290616

Fermi level: -5.45092

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.86183    0.21863
  0   297     -5.44299    0.10671
  0   298     -5.33120    0.05155
  0   299     -5.27500    0.03264

  1   296     -5.88917    0.43896
  1   297     -5.48569    0.26047
  1   298     -5.32285    0.09664
  1   299     -5.29352    0.07629



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25740
  1 Ti    0.00000   -0.04980   -3.65889
  2 Ti    0.00000   -0.00358    2.98533
  3 O    -2.48568    0.00356   -0.94038
  4 O     2.48568    0.00356   -0.94038
  5 O    -0.00000    0.00230    1.45434
  6 O    -0.00000    0.01297   -1.50892
  7 Ti   -0.00000    0.02167    1.95870
  8 Ti   -0.00000    0.00052   -1.45097
  9 O    -0.84864    0.06545    0.17865
 10 O     0.84864    0.06545    0.17865
 11 O     0.00000   -0.01230   -0.83547
 12 O     0.00000   -0.07936    0.12303
 13 Ti   -0.00000    0.47109   -0.00247
 14 Ti   -0.00000    0.05542   -0.61656
 15 O    -0.04441   -0.10591    0.06147
 16 O     0.04441   -0.10591    0.06147
 17 O     0.00000   -0.08096   -1.36664
 18 O    -0.00000    0.02429    0.74607
 19 Ti   -0.00000    0.24660   -0.85510
 20 Ru    0.00000   -0.83972    0.02032
 21 O     0.40563   -0.88132    0.22322
 22 O    -0.40563   -0.88132    0.22322
 23 O    -0.00000    0.25574    0.27976
 24 O     0.00000   -0.01041    2.24739
 25 Ti   -0.00000    0.02292   -3.67444
 26 Ti   -0.00000    0.00547    2.98582
 27 O    -2.48309   -0.00091   -0.93878
 28 O     2.48309   -0.00091   -0.93878
 29 O     0.00000   -0.00939    1.38009
 30 O     0.00000   -0.00874   -1.50382
 31 Ti    0.00000   -0.03593    1.96440
 32 Ti   -0.00000    0.18519   -1.69365
 33 O    -0.90202   -0.00987    0.23013
 34 O     0.90202   -0.00987    0.23013
 35 O     0.00000   -0.00619   -0.72488
 36 O    -0.00000    0.03727    0.23851
 37 Ti    0.00000   -0.46322    0.03664
 38 Ti    0.00000   -0.10979   -0.61552
 39 O    -0.10628    0.09333    0.04585
 40 O     0.10628    0.09333    0.04585
 41 O    -0.00000    0.15076    0.46307
 42 O    -0.00000    0.12452    0.59709
 43 Ti    0.00000   -0.47925   -0.95841
 44 Ti    0.00000   -1.03559   -2.63375
 45 O    -0.20706    2.11750    0.84938
 46 O     0.20706    2.11750    0.84938
 47 O    -0.00000    0.34679    0.87817
 48 O    -0.00000    0.00528    2.24219
 49 Ti   -0.00000    0.02572   -3.62487
 50 Ti    0.00000   -0.00184    2.99095
 51 O    -2.48745   -0.00240   -0.94098
 52 O     2.48745   -0.00240   -0.94098
 53 O    -0.00000    0.01700    1.30438
 54 O    -0.00000    0.00060   -1.50896
 55 Ti   -0.00000    0.01385    1.93703
 56 Ti    0.00000   -0.19301   -1.57994
 57 O    -0.83375   -0.02675    0.12989
 58 O     0.83375   -0.02675    0.12989
 59 O    -0.00000    0.07152   -0.71897
 60 O     0.00000   -0.05663    0.25850
 61 Ti   -0.00000    0.01668   -0.54882
 62 Ti   -0.00000    0.11395   -0.64294
 63 O    -0.00198    0.02381    0.16489
 64 O     0.00198    0.02381    0.16489
 65 O     0.00000   -0.14390    0.62771
 66 O     0.00000   -0.35428    0.67364
 67 Ti   -0.00000    0.34285   -0.93384
 68 Ti   -0.00000    2.48248   -1.13626
 69 O    -0.46965   -1.49728    1.07644
 70 O     0.46965   -1.49728    1.07644
 71 O     0.00000   -0.60499    0.43248
 72 N     0.00000   -0.20443   -0.11925
 73 N    -0.00000    0.11093    0.35021
 74 O    -0.00000    0.22181   -0.12531

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.493604   25.238139    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.579531   24.907200    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.744238   24.632631    ( 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  20:06:33  -2.68   +inf  -610.288430    3      1      
iter:   2  20:08:23  -3.48  -3.70  -610.294128    3      1      
iter:   3  20:10:11  -3.89  -3.84  -610.292827    3      1      
iter:   4  20:11:58  -4.02  -3.88  -610.294566    3      1      
iter:   5  20:13:45  -4.25  -4.10  -610.293378    3      1      
iter:   6  20:15:32  -4.55  -4.24  -610.292109    3      1      
iter:   7  20:17:21  -4.71  -4.31  -610.293556    3      1      
iter:   8  20:19:10  -5.23  -4.48  -610.293667    2      1      
iter:   9  20:20:58  -5.45  -4.57  -610.293497    2      1      
iter:  10  20:22:46  -5.83  -4.75  -610.293583    2      1      
iter:  11  20:24:33  -6.13  -4.73  -610.293308    2      1      
iter:  12  20:26:21  -6.40  -4.89  -610.293444    2      1      
iter:  13  20:28:08  -6.55  -4.93  -610.293480    2      1      
iter:  14  20:29:56  -6.84  -5.16  -610.293441    2      1      
iter:  15  20:31:42  -7.09  -5.23  -610.293443    2      1      
iter:  16  20:33:30  -7.53  -5.32  -610.293467    2      1      

Converged after 16 iterations.

Dipole moment: (-53.287070, -59.924999, 1.165813) |e|*Ang

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

Kinetic:       +656.191488
Potential:     -808.859302
External:        +0.000000
XC:            -488.275456
Entropy (-ST):   -0.380289
Local:          +30.839947
--------------------------
Free energy:   -610.483612
Extrapolated:  -610.293467

Fermi level: -5.45210

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.86309    0.21863
  0   297     -5.44407    0.10665
  0   298     -5.33239    0.05155
  0   299     -5.27635    0.03269

  1   296     -5.89043    0.43896
  1   297     -5.48703    0.26063
  1   298     -5.32405    0.09665
  1   299     -5.29450    0.07616



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25730
  1 Ti    0.00000   -0.04980   -3.65900
  2 Ti    0.00000   -0.00358    2.98517
  3 O    -2.48579    0.00356   -0.94050
  4 O     2.48579    0.00356   -0.94050
  5 O    -0.00000    0.00230    1.45421
  6 O    -0.00000    0.01297   -1.50903
  7 Ti   -0.00000    0.02164    1.95877
  8 Ti   -0.00000    0.00051   -1.45089
  9 O    -0.84863    0.06546    0.17859
 10 O     0.84863    0.06546    0.17859
 11 O     0.00000   -0.01228   -0.83553
 12 O     0.00000   -0.07921    0.12291
 13 Ti   -0.00000    0.47092   -0.00228
 14 Ti   -0.00000    0.05519   -0.61645
 15 O    -0.04448   -0.10587    0.06150
 16 O     0.04448   -0.10587    0.06150
 17 O     0.00000   -0.08064   -1.36758
 18 O    -0.00000    0.02480    0.74607
 19 Ti   -0.00000    0.24541   -0.85395
 20 Ru    0.00000   -0.84638    0.02079
 21 O     0.40557   -0.88083    0.22192
 22 O    -0.40557   -0.88083    0.22192
 23 O    -0.00000    0.25712    0.27928
 24 O     0.00000   -0.01042    2.24728
 25 Ti   -0.00000    0.02292   -3.67455
 26 Ti   -0.00000    0.00547    2.98566
 27 O    -2.48321   -0.00091   -0.93890
 28 O     2.48321   -0.00091   -0.93890
 29 O     0.00000   -0.00940    1.37997
 30 O     0.00000   -0.00875   -1.50393
 31 Ti    0.00000   -0.03591    1.96445
 32 Ti   -0.00000    0.18522   -1.69357
 33 O    -0.90201   -0.00986    0.23008
 34 O     0.90201   -0.00986    0.23008
 35 O     0.00000   -0.00619   -0.72489
 36 O    -0.00000    0.03731    0.23855
 37 Ti    0.00000   -0.46343    0.03640
 38 Ti    0.00000   -0.10962   -0.61562
 39 O    -0.10629    0.09345    0.04591
 40 O     0.10629    0.09345    0.04591
 41 O    -0.00000    0.15062    0.46380
 42 O    -0.00000    0.12408    0.59729
 43 Ti    0.00000   -0.47906   -0.95753
 44 Ti    0.00000   -1.03193   -2.63130
 45 O    -0.20920    2.11749    0.85599
 46 O     0.20920    2.11749    0.85599
 47 O    -0.00000    0.34594    0.87749
 48 O    -0.00000    0.00528    2.24208
 49 Ti   -0.00000    0.02573   -3.62498
 50 Ti    0.00000   -0.00184    2.99079
 51 O    -2.48757   -0.00240   -0.94109
 52 O     2.48757   -0.00240   -0.94109
 53 O    -0.00000    0.01700    1.30423
 54 O    -0.00000    0.00060   -1.50906
 55 Ti   -0.00000    0.01387    1.93712
 56 Ti    0.00000   -0.19303   -1.57981
 57 O    -0.83375   -0.02677    0.12985
 58 O     0.83375   -0.02677    0.12985
 59 O    -0.00000    0.07150   -0.71907
 60 O     0.00000   -0.05681    0.25840
 61 Ti   -0.00000    0.01714   -0.54880
 62 Ti   -0.00000    0.11401   -0.64246
 63 O    -0.00197    0.02365    0.16496
 64 O     0.00197    0.02365    0.16496
 65 O     0.00000   -0.14403    0.62741
 66 O     0.00000   -0.35425    0.67346
 67 Ti   -0.00000    0.34397   -0.93286
 68 Ti   -0.00000    2.48334   -1.13482
 69 O    -0.46976   -1.49785    1.07643
 70 O     0.46976   -1.49785    1.07643
 71 O     0.00000   -0.60538    0.43162
 72 N     0.00000   -0.13647   -0.15396
 73 N    -0.00000    0.09681    0.39483
 74 O    -0.00000    0.21343   -0.16786

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.483179   25.243735    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.577218   24.927911    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.743636   24.672626    ( 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  21:16:45  -2.27   +inf  -610.295576    3      1      
iter:   2  21:18:33  -3.17  -3.40  -610.301131    3      1      
iter:   3  21:20:19  -3.43  -3.56  -610.295310    2      1      
iter:   4  21:22:06  -3.49  -3.54  -610.298038    2      1      
iter:   5  21:23:56  -4.07  -3.80  -610.295739    3      1      
iter:   6  21:25:42  -4.21  -3.96  -610.293463    2      1      
iter:   7  21:27:30  -4.21  -4.04  -610.295613    3      1      
iter:   8  21:29:18  -4.89  -4.25  -610.295605    2      1      
iter:   9  21:31:05  -5.23  -4.33  -610.295288    2      1      
iter:  10  21:32:54  -5.50  -4.49  -610.294752    3      1      
iter:  11  21:34:41  -5.81  -4.60  -610.294959    2      1      
iter:  12  21:36:28  -6.08  -4.63  -610.294896    2      1      
iter:  13  21:38:16  -6.48  -4.71  -610.295224    2      1      
iter:  14  21:40:05  -6.49  -4.91  -610.295187    2      1      
iter:  15  21:41:57  -6.92  -4.98  -610.295090    2      1      
iter:  16  21:43:44  -7.36  -5.07  -610.295049    2      1      
iter:  17  21:45:28  -7.60  -5.32  -610.295116    2      1      

Converged after 17 iterations.

Dipole moment: (-53.287081, -60.120067, 1.158598) |e|*Ang

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

Kinetic:       +655.934131
Potential:     -808.665570
External:        +0.000000
XC:            -488.214382
Entropy (-ST):   -0.380518
Local:          +30.840964
--------------------------
Free energy:   -610.485375
Extrapolated:  -610.295116

Fermi level: -5.45946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.86978    0.21861
  0   297     -5.45095    0.10639
  0   298     -5.33940    0.05142
  0   299     -5.28492    0.03303

  1   296     -5.89714    0.43893
  1   297     -5.49461    0.26088
  1   298     -5.33115    0.09645
  1   299     -5.30221    0.07638



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25760
  1 Ti    0.00000   -0.04979   -3.65863
  2 Ti    0.00000   -0.00359    2.98502
  3 O    -2.48567    0.00356   -0.94038
  4 O     2.48567    0.00356   -0.94038
  5 O    -0.00000    0.00230    1.45419
  6 O    -0.00000    0.01297   -1.50900
  7 Ti   -0.00000    0.02161    1.95872
  8 Ti   -0.00000    0.00047   -1.45109
  9 O    -0.84864    0.06545    0.17859
 10 O     0.84864    0.06545    0.17859
 11 O     0.00000   -0.01229   -0.83558
 12 O     0.00000   -0.07928    0.12294
 13 Ti   -0.00000    0.47035   -0.00245
 14 Ti   -0.00000    0.05498   -0.61609
 15 O    -0.04429   -0.10577    0.06145
 16 O     0.04429   -0.10577    0.06145
 17 O     0.00000   -0.08036   -1.36630
 18 O    -0.00000    0.02551    0.74528
 19 Ti   -0.00000    0.24488   -0.85141
 20 Ru    0.00000   -0.85744    0.02165
 21 O     0.40530   -0.88003    0.21710
 22 O    -0.40530   -0.88003    0.21710
 23 O    -0.00000    0.25978    0.27538
 24 O     0.00000   -0.01042    2.24759
 25 Ti   -0.00000    0.02290   -3.67419
 26 Ti   -0.00000    0.00547    2.98551
 27 O    -2.48308   -0.00091   -0.93879
 28 O     2.48308   -0.00091   -0.93879
 29 O     0.00000   -0.00940    1.37994
 30 O     0.00000   -0.00874   -1.50389
 31 Ti    0.00000   -0.03596    1.96435
 32 Ti   -0.00000    0.18523   -1.69380
 33 O    -0.90201   -0.00987    0.23006
 34 O     0.90201   -0.00987    0.23006
 35 O     0.00000   -0.00620   -0.72492
 36 O    -0.00000    0.03733    0.23861
 37 Ti    0.00000   -0.46297    0.03594
 38 Ti    0.00000   -0.10935   -0.61545
 39 O    -0.10609    0.09342    0.04597
 40 O     0.10609    0.09342    0.04597
 41 O    -0.00000    0.15024    0.46440
 42 O    -0.00000    0.12351    0.59702
 43 Ti    0.00000   -0.48046   -0.95566
 44 Ti    0.00000   -1.01790   -2.63767
 45 O    -0.21310    2.11906    0.86696
 46 O     0.21310    2.11906    0.86696
 47 O    -0.00000    0.34460    0.87688
 48 O    -0.00000    0.00528    2.24238
 49 Ti   -0.00000    0.02573   -3.62461
 50 Ti    0.00000   -0.00184    2.99065
 51 O    -2.48744   -0.00240   -0.94098
 52 O     2.48744   -0.00240   -0.94098
 53 O    -0.00000    0.01700    1.30421
 54 O    -0.00000    0.00060   -1.50902
 55 Ti   -0.00000    0.01394    1.93703
 56 Ti    0.00000   -0.19299   -1.57998
 57 O    -0.83375   -0.02676    0.12984
 58 O     0.83375   -0.02676    0.12984
 59 O    -0.00000    0.07152   -0.71913
 60 O     0.00000   -0.05675    0.25841
 61 Ti   -0.00000    0.01752   -0.54861
 62 Ti   -0.00000    0.11394   -0.64164
 63 O    -0.00188    0.02356    0.16494
 64 O     0.00188    0.02356    0.16494
 65 O     0.00000   -0.14403    0.62719
 66 O     0.00000   -0.35414    0.67238
 67 Ti   -0.00000    0.34636   -0.93103
 68 Ti   -0.00000    2.48363   -1.13311
 69 O    -0.47025   -1.49860    1.07591
 70 O     0.47025   -1.49860    1.07591
 71 O     0.00000   -0.60689    0.42748
 72 N    -0.00000    0.18028   -0.23860
 73 N     0.00000   -0.49763    0.50992
 74 O    -0.00000    0.31057   -0.21946

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.491320   25.230370    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.588315   24.928237    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.759942   24.681746    ( 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  22:14:11  -2.67   +inf  -610.301241    3      1      
iter:   2  22:15:54  -3.43  -3.42  -610.307349    3      1      
iter:   3  22:17:42  -3.75  -3.51  -610.299601    3      1      
iter:   4  22:19:30  -3.47  -3.58  -610.300030    3      1      
iter:   5  22:21:17  -4.37  -4.06  -610.298717    3      1      
iter:   6  22:23:02  -4.51  -4.22  -610.297654    3      1      
iter:   7  22:24:49  -4.52  -4.30  -610.298926    3      1      
iter:   8  22:26:35  -5.28  -4.40  -610.298932    2      1      
iter:   9  22:28:20  -5.43  -4.50  -610.298603    2      1      
iter:  10  22:30:08  -5.78  -4.58  -610.298743    2      1      
iter:  11  22:31:56  -6.27  -4.69  -610.298558    2      1      
iter:  12  22:33:43  -6.39  -4.78  -610.298590    2      1      
iter:  13  22:35:28  -6.59  -5.07  -610.298564    2      1      
iter:  14  22:37:13  -7.16  -5.11  -610.298669    2      1      
iter:  15  22:39:00  -7.22  -5.24  -610.298595    2      1      
iter:  16  22:40:47  -7.90  -5.36  -610.298597    2      1      

Converged after 16 iterations.

Dipole moment: (-53.287079, -59.961585, 1.162427) |e|*Ang

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

Kinetic:       +655.714898
Potential:     -808.499794
External:        +0.000000
XC:            -488.162135
Entropy (-ST):   -0.380401
Local:          +30.838635
--------------------------
Free energy:   -610.488797
Extrapolated:  -610.298597

Fermi level: -5.45560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.86617    0.21862
  0   297     -5.44715    0.10642
  0   298     -5.33563    0.05145
  0   299     -5.28089    0.03298

  1   296     -5.89352    0.43894
  1   297     -5.49080    0.26093
  1   298     -5.32735    0.09650
  1   299     -5.29809    0.07622



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25762
  1 Ti    0.00000   -0.04979   -3.65870
  2 Ti    0.00000   -0.00357    2.98516
  3 O    -2.48570    0.00356   -0.94039
  4 O     2.48570    0.00356   -0.94039
  5 O    -0.00000    0.00231    1.45431
  6 O    -0.00000    0.01298   -1.50889
  7 Ti   -0.00000    0.02164    1.95889
  8 Ti   -0.00000    0.00051   -1.45090
  9 O    -0.84866    0.06547    0.17864
 10 O     0.84866    0.06547    0.17864
 11 O     0.00000   -0.01225   -0.83557
 12 O     0.00000   -0.07911    0.12289
 13 Ti   -0.00000    0.47050   -0.00217
 14 Ti   -0.00000    0.05463   -0.61631
 15 O    -0.04437   -0.10569    0.06143
 16 O     0.04437   -0.10569    0.06143
 17 O     0.00000   -0.08053   -1.36762
 18 O    -0.00000    0.02568    0.74509
 19 Ti   -0.00000    0.24351   -0.85037
 20 Ru    0.00000   -0.86126    0.02336
 21 O     0.40459   -0.87930    0.21904
 22 O    -0.40459   -0.87930    0.21904
 23 O    -0.00000    0.25961    0.27640
 24 O     0.00000   -0.01041    2.24762
 25 Ti   -0.00000    0.02290   -3.67425
 26 Ti   -0.00000    0.00546    2.98566
 27 O    -2.48311   -0.00091   -0.93879
 28 O     2.48311   -0.00091   -0.93879
 29 O     0.00000   -0.00940    1.38005
 30 O     0.00000   -0.00875   -1.50378
 31 Ti    0.00000   -0.03592    1.96452
 32 Ti   -0.00000    0.18522   -1.69364
 33 O    -0.90204   -0.00985    0.23012
 34 O     0.90204   -0.00985    0.23012
 35 O     0.00000   -0.00622   -0.72488
 36 O    -0.00000    0.03726    0.23859
 37 Ti    0.00000   -0.46346    0.03567
 38 Ti    0.00000   -0.10917   -0.61584
 39 O    -0.10609    0.09344    0.04582
 40 O     0.10609    0.09344    0.04582
 41 O    -0.00000    0.15022    0.46437
 42 O    -0.00000    0.12337    0.59685
 43 Ti    0.00000   -0.48010   -0.95525
 44 Ti    0.00000   -1.01972   -2.63340
 45 O    -0.21386    2.11779    0.87020
 46 O     0.21386    2.11779    0.87020
 47 O    -0.00000    0.34436    0.87593
 48 O    -0.00000    0.00527    2.24241
 49 Ti   -0.00000    0.02573   -3.62468
 50 Ti    0.00000   -0.00184    2.99077
 51 O    -2.48747   -0.00241   -0.94099
 52 O     2.48747   -0.00241   -0.94099
 53 O    -0.00000    0.01699    1.30430
 54 O    -0.00000    0.00059   -1.50891
 55 Ti   -0.00000    0.01388    1.93721
 56 Ti    0.00000   -0.19302   -1.57977
 57 O    -0.83378   -0.02679    0.12990
 58 O     0.83378   -0.02679    0.12990
 59 O    -0.00000    0.07149   -0.71918
 60 O     0.00000   -0.05687    0.25832
 61 Ti   -0.00000    0.01787   -0.54879
 62 Ti   -0.00000    0.11412   -0.64146
 63 O    -0.00191    0.02347    0.16487
 64 O     0.00191    0.02347    0.16487
 65 O     0.00000   -0.14411    0.62648
 66 O     0.00000   -0.35418    0.67235
 67 Ti   -0.00000    0.34726   -0.93077
 68 Ti   -0.00000    2.48519   -1.13145
 69 O    -0.46999   -1.49861    1.07620
 70 O     0.46999   -1.49861    1.07620
 71 O     0.00000   -0.60635    0.42925
 72 N    -0.00000    0.17907   -0.24884
 73 N     0.00000   -0.15333    0.40899
 74 O    -0.00000    0.16218   -0.14328

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.502782   25.209654    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.602754   24.933996    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.780320   24.683676    ( 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  23:04:35  -2.39   +inf  -610.325965    3      1      
iter:   2  23:06:20  -3.14  -3.36  -610.322436    3      1      
iter:   3  23:08:06  -3.14  -3.44  -610.307540    3      1      
iter:   4  23:09:53  -3.14  -3.36  -610.307686    3      1      
iter:   5  23:11:38  -4.15  -3.89  -610.305903    3      1      
iter:   6  23:13:26  -4.33  -4.04  -610.304935    3      1      
iter:   7  23:15:12  -4.20  -4.14  -610.305959    3      1      
iter:   8  23:16:57  -4.97  -4.28  -610.305883    2      1      
iter:   9  23:18:44  -5.43  -4.43  -610.305435    2      1      
iter:  10  23:20:30  -5.64  -4.50  -610.306011    2      1      
iter:  11  23:22:26  -5.91  -4.57  -610.305663    2      1      
iter:  12  23:24:23  -6.19  -4.68  -610.305438    2      1      
iter:  13  23:26:17  -6.41  -4.97  -610.305534    2      1      
iter:  14  23:28:11  -7.06  -5.02  -610.305714    2      1      
iter:  15  23:30:08  -7.01  -5.20  -610.305665    2      1      
iter:  16  23:32:07  -7.55  -5.24  -610.305596    2      1      

Converged after 16 iterations.

Dipole moment: (-53.287077, -59.748543, 1.171357) |e|*Ang

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

Kinetic:       +655.594430
Potential:     -808.418874
External:        +0.000000
XC:            -488.124519
Entropy (-ST):   -0.380175
Local:          +30.833454
--------------------------
Free energy:   -610.495684
Extrapolated:  -610.305596

Fermi level: -5.44678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.85795    0.21864
  0   297     -5.43844    0.10648
  0   298     -5.32691    0.05149
  0   299     -5.27182    0.03291

  1   296     -5.88529    0.43897
  1   297     -5.48200    0.26096
  1   298     -5.31861    0.09656
  1   299     -5.28894    0.07601



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25752
  1 Ti    0.00000   -0.04977   -3.65867
  2 Ti    0.00000   -0.00356    2.98551
  3 O    -2.48569    0.00356   -0.94040
  4 O     2.48569    0.00356   -0.94040
  5 O    -0.00000    0.00231    1.45410
  6 O    -0.00000    0.01299   -1.50903
  7 Ti   -0.00000    0.02174    1.95883
  8 Ti   -0.00000    0.00056   -1.45091
  9 O    -0.84866    0.06548    0.17854
 10 O     0.84866    0.06548    0.17854
 11 O     0.00000   -0.01223   -0.83565
 12 O     0.00000   -0.07901    0.12280
 13 Ti   -0.00000    0.47096   -0.00168
 14 Ti   -0.00000    0.05467   -0.61615
 15 O    -0.04445   -0.10567    0.06146
 16 O     0.04445   -0.10567    0.06146
 17 O     0.00000   -0.08066   -1.36847
 18 O    -0.00000    0.02545    0.74532
 19 Ti   -0.00000    0.24390   -0.85107
 20 Ru    0.00000   -0.86049    0.02584
 21 O     0.40462   -0.87985    0.22021
 22 O    -0.40462   -0.87985    0.22021
 23 O    -0.00000    0.25862    0.27779
 24 O     0.00000   -0.01041    2.24753
 25 Ti   -0.00000    0.02289   -3.67420
 26 Ti   -0.00000    0.00544    2.98600
 27 O    -2.48310   -0.00091   -0.93879
 28 O     2.48310   -0.00091   -0.93879
 29 O     0.00000   -0.00941    1.37986
 30 O     0.00000   -0.00876   -1.50393
 31 Ti    0.00000   -0.03595    1.96451
 32 Ti   -0.00000    0.18512   -1.69372
 33 O    -0.90204   -0.00985    0.23004
 34 O     0.90204   -0.00985    0.23004
 35 O     0.00000   -0.00624   -0.72497
 36 O    -0.00000    0.03730    0.23853
 37 Ti    0.00000   -0.46385    0.03621
 38 Ti    0.00000   -0.10934   -0.61569
 39 O    -0.10615    0.09348    0.04577
 40 O     0.10615    0.09348    0.04577
 41 O    -0.00000    0.15025    0.46492
 42 O    -0.00000    0.12353    0.59694
 43 Ti    0.00000   -0.47924   -0.95471
 44 Ti    0.00000   -1.02528   -2.62569
 45 O    -0.21421    2.11672    0.86981
 46 O     0.21421    2.11672    0.86981
 47 O    -0.00000    0.34479    0.87538
 48 O    -0.00000    0.00527    2.24230
 49 Ti   -0.00000    0.02573   -3.62466
 50 Ti    0.00000   -0.00184    2.99110
 51 O    -2.48747   -0.00241   -0.94099
 52 O     2.48747   -0.00241   -0.94099
 53 O    -0.00000    0.01699    1.30411
 54 O    -0.00000    0.00059   -1.50906
 55 Ti   -0.00000    0.01381    1.93713
 56 Ti    0.00000   -0.19298   -1.57984
 57 O    -0.83377   -0.02680    0.12979
 58 O     0.83377   -0.02680    0.12979
 59 O    -0.00000    0.07149   -0.71932
 60 O     0.00000   -0.05697    0.25816
 61 Ti   -0.00000    0.01770   -0.54851
 62 Ti   -0.00000    0.11426   -0.64124
 63 O    -0.00190    0.02342    0.16487
 64 O     0.00190    0.02342    0.16487
 65 O     0.00000   -0.14420    0.62631
 66 O     0.00000   -0.35425    0.67266
 67 Ti   -0.00000    0.34590   -0.93097
 68 Ti   -0.00000    2.48625   -1.13163
 69 O    -0.46963   -1.49825    1.07662
 70 O     0.46963   -1.49825    1.07662
 71 O     0.00000   -0.60564    0.43205
 72 N     0.00000   -0.12861   -0.05710
 73 N    -0.00000    0.64807    0.09767
 74 O     0.00000   -0.27305    0.09215

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.497464   25.216953    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.598473   24.935867    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.770277   24.687502    ( 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  00:08:06  -3.15   +inf  -610.321717    3      1      
iter:   2  00:10:01  -3.90  -3.44  -610.310223    3      1      
iter:   3  00:11:58  -3.97  -3.53  -610.312315    3      1      
iter:   4  00:13:53  -3.78  -3.57  -610.303366    3      1      
iter:   5  00:15:52  -4.68  -4.00  -610.306147    3      1      
iter:   6  00:17:50  -4.96  -4.14  -610.305848    2      1      
iter:   7  00:19:45  -4.78  -4.23  -610.304459    3      1      
iter:   8  00:21:43  -5.36  -4.36  -610.304845    3      1      
iter:   9  00:23:45  -5.70  -4.48  -610.304817    2      1      
iter:  10  00:25:40  -5.98  -4.71  -610.304776    2      1      
iter:  11  00:27:37  -6.42  -4.75  -610.304904    2      1      
iter:  12  00:29:33  -6.64  -4.83  -610.304850    2      1      
iter:  13  00:31:32  -6.87  -5.03  -610.304865    2      1      
iter:  14  00:33:31  -7.21  -5.13  -610.304868    2      1      
iter:  15  00:35:29  -7.25  -5.25  -610.304883    2      1      
iter:  16  00:37:23  -7.80  -5.36  -610.304867    2      1      

Converged after 16 iterations.

Dipole moment: (-53.287129, -59.841594, 1.165503) |e|*Ang

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

Kinetic:       +655.816378
Potential:     -808.579038
External:        +0.000000
XC:            -488.189706
Entropy (-ST):   -0.380354
Local:          +30.837675
--------------------------
Free energy:   -610.495044
Extrapolated:  -610.304867

Fermi level: -5.45271

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.86338    0.21862
  0   297     -5.44422    0.10640
  0   298     -5.33274    0.05145
  0   299     -5.27811    0.03301

  1   296     -5.89074    0.43895
  1   297     -5.48797    0.26101
  1   298     -5.32445    0.09650
  1   299     -5.29509    0.07615



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25745
  1 Ti    0.00000   -0.04980   -3.65844
  2 Ti    0.00000   -0.00359    2.98553
  3 O    -2.48546    0.00356   -0.94031
  4 O     2.48546    0.00356   -0.94031
  5 O    -0.00000    0.00231    1.45402
  6 O    -0.00000    0.01297   -1.50911
  7 Ti   -0.00000    0.02166    1.95880
  8 Ti   -0.00000    0.00047   -1.45113
  9 O    -0.84870    0.06545    0.17857
 10 O     0.84870    0.06545    0.17857
 11 O     0.00000   -0.01226   -0.83542
 12 O     0.00000   -0.07918    0.12312
 13 Ti   -0.00000    0.47068   -0.00209
 14 Ti   -0.00000    0.05520   -0.61589
 15 O    -0.04428   -0.10566    0.06137
 16 O     0.04428   -0.10566    0.06137
 17 O     0.00000   -0.07990   -1.36810
 18 O    -0.00000    0.02600    0.74536
 19 Ti   -0.00000    0.24554   -0.84971
 20 Ru    0.00000   -0.86103    0.02611
 21 O     0.40494   -0.87874    0.21902
 22 O    -0.40494   -0.87874    0.21902
 23 O    -0.00000    0.26113    0.27886
 24 O     0.00000   -0.01041    2.24745
 25 Ti   -0.00000    0.02290   -3.67399
 26 Ti   -0.00000    0.00547    2.98601
 27 O    -2.48287   -0.00091   -0.93872
 28 O     2.48287   -0.00091   -0.93872
 29 O     0.00000   -0.00939    1.37979
 30 O     0.00000   -0.00873   -1.50400
 31 Ti    0.00000   -0.03602    1.96445
 32 Ti   -0.00000    0.18515   -1.69400
 33 O    -0.90207   -0.00984    0.23005
 34 O     0.90207   -0.00984    0.23005
 35 O     0.00000   -0.00621   -0.72479
 36 O    -0.00000    0.03732    0.23883
 37 Ti    0.00000   -0.46349    0.03641
 38 Ti    0.00000   -0.10970   -0.61536
 39 O    -0.10608    0.09341    0.04601
 40 O     0.10608    0.09341    0.04601
 41 O    -0.00000    0.15000    0.46537
 42 O    -0.00000    0.12317    0.59746
 43 Ti    0.00000   -0.47966   -0.95364
 44 Ti    0.00000   -1.02009   -2.63258
 45 O    -0.21609    2.11706    0.87477
 46 O     0.21609    2.11706    0.87477
 47 O    -0.00000    0.34320    0.87771
 48 O    -0.00000    0.00527    2.24222
 49 Ti   -0.00000    0.02575   -3.62443
 50 Ti    0.00000   -0.00184    2.99115
 51 O    -2.48723   -0.00240   -0.94091
 52 O     2.48723   -0.00240   -0.94091
 53 O    -0.00000    0.01698    1.30407
 54 O    -0.00000    0.00059   -1.50912
 55 Ti   -0.00000    0.01396    1.93704
 56 Ti    0.00000   -0.19291   -1.58013
 57 O    -0.83381   -0.02678    0.12978
 58 O     0.83381   -0.02678    0.12978
 59 O    -0.00000    0.07151   -0.71902
 60 O     0.00000   -0.05677    0.25846
 61 Ti   -0.00000    0.01763   -0.54859
 62 Ti   -0.00000    0.11406   -0.64160
 63 O    -0.00182    0.02345    0.16481
 64 O     0.00182    0.02345    0.16481
 65 O     0.00000   -0.14420    0.62643
 66 O     0.00000   -0.35428    0.67203
 67 Ti   -0.00000    0.34496   -0.93044
 68 Ti   -0.00000    2.48554   -1.13095
 69 O    -0.46974   -1.49884    1.07669
 70 O     0.46974   -1.49884    1.07669
 71 O     0.00000   -0.60619    0.42947
 72 N    -0.00000    0.04951   -0.11632
 73 N    -0.00000    0.02037    0.28078
 74 O    -0.00000    0.14637   -0.06264

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.498819   25.212410    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.602384   24.939064    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.774929   24.686449    ( 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  01:06:34  -3.52   +inf  -610.302593    3      1      
iter:   2  01:08:32  -4.17  -3.72  -610.308285    3      1      
iter:   3  01:10:28  -4.52  -3.83  -610.306236    2      1      
iter:   4  01:12:24  -4.49  -4.00  -610.307482    2      1      
iter:   5  01:14:17  -4.83  -4.33  -610.306861    3      1      
iter:   6  01:16:12  -5.26  -4.44  -610.306269    3      1      
iter:   7  01:18:07  -5.44  -4.57  -610.306880    3      1      
iter:   8  01:20:00  -5.79  -4.61  -610.307061    3      1      
iter:   9  01:21:57  -6.22  -4.67  -610.306674    2      1      
iter:  10  01:23:54  -6.63  -4.75  -610.306825    2      1      
iter:  11  01:25:53  -6.76  -4.82  -610.306773    2      1      
iter:  12  01:27:50  -6.97  -5.10  -610.306769    2      1      
iter:  13  01:29:46  -7.31  -5.17  -610.306803    2      1      
iter:  14  01:31:41  -7.66  -5.30  -610.306798    2      1      

Converged after 14 iterations.

Dipole moment: (-53.287070, -59.814391, 1.168304) |e|*Ang

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

Kinetic:       +655.615904
Potential:     -808.430022
External:        +0.000000
XC:            -488.137153
Entropy (-ST):   -0.380338
Local:          +30.834642
--------------------------
Free energy:   -610.496968
Extrapolated:  -610.306798

Fermi level: -5.44989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.86067    0.21863
  0   297     -5.44140    0.10640
  0   298     -5.32989    0.05144
  0   299     -5.27532    0.03302

  1   296     -5.88804    0.43895
  1   297     -5.48512    0.26097
  1   298     -5.32161    0.09648
  1   299     -5.29230    0.07617



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25784
  1 Ti    0.00000   -0.04980   -3.65766
  2 Ti    0.00000   -0.00358    2.98628
  3 O    -2.48572    0.00356   -0.94010
  4 O     2.48572    0.00356   -0.94010
  5 O    -0.00000    0.00231    1.45406
  6 O    -0.00000    0.01298   -1.50923
  7 Ti   -0.00000    0.02162    1.95898
  8 Ti   -0.00000    0.00046   -1.45103
  9 O    -0.84871    0.06544    0.17853
 10 O     0.84871    0.06544    0.17853
 11 O     0.00000   -0.01227   -0.83573
 12 O     0.00000   -0.07920    0.12273
 13 Ti   -0.00000    0.47079   -0.00199
 14 Ti   -0.00000    0.05482   -0.61624
 15 O    -0.04430   -0.10572    0.06134
 16 O     0.04430   -0.10572    0.06134
 17 O     0.00000   -0.08016   -1.36725
 18 O    -0.00000    0.02572    0.74539
 19 Ti   -0.00000    0.24487   -0.85249
 20 Ru    0.00000   -0.86208    0.02399
 21 O     0.40524   -0.87949    0.21634
 22 O    -0.40524   -0.87949    0.21634
 23 O    -0.00000    0.26052    0.27572
 24 O     0.00000   -0.01041    2.24784
 25 Ti   -0.00000    0.02290   -3.67321
 26 Ti   -0.00000    0.00548    2.98678
 27 O    -2.48313   -0.00091   -0.93850
 28 O     2.48313   -0.00091   -0.93850
 29 O     0.00000   -0.00939    1.37987
 30 O     0.00000   -0.00872   -1.50412
 31 Ti    0.00000   -0.03597    1.96457
 32 Ti   -0.00000    0.18520   -1.69388
 33 O    -0.90207   -0.00983    0.22999
 34 O     0.90207   -0.00983    0.22999
 35 O     0.00000   -0.00620   -0.72508
 36 O    -0.00000    0.03738    0.23855
 37 Ti    0.00000   -0.46366    0.03623
 38 Ti    0.00000   -0.10944   -0.61585
 39 O    -0.10602    0.09347    0.04586
 40 O     0.10602    0.09347    0.04586
 41 O    -0.00000    0.15013    0.46503
 42 O    -0.00000    0.12323    0.59728
 43 Ti    0.00000   -0.47963   -0.95652
 44 Ti    0.00000   -1.02086   -2.63405
 45 O    -0.21552    2.11798    0.87100
 46 O     0.21552    2.11798    0.87100
 47 O    -0.00000    0.34405    0.87484
 48 O    -0.00000    0.00527    2.24261
 49 Ti   -0.00000    0.02574   -3.62363
 50 Ti    0.00000   -0.00185    2.99191
 51 O    -2.48750   -0.00240   -0.94069
 52 O     2.48750   -0.00240   -0.94069
 53 O    -0.00000    0.01698    1.30410
 54 O    -0.00000    0.00056   -1.50925
 55 Ti   -0.00000    0.01394    1.93720
 56 Ti    0.00000   -0.19295   -1.57996
 57 O    -0.83381   -0.02679    0.12975
 58 O     0.83381   -0.02679    0.12975
 59 O    -0.00000    0.07150   -0.71930
 60 O     0.00000   -0.05690    0.25815
 61 Ti   -0.00000    0.01777   -0.54860
 62 Ti   -0.00000    0.11420   -0.64167
 63 O    -0.00174    0.02346    0.16477
 64 O     0.00174    0.02346    0.16477
 65 O     0.00000   -0.14430    0.62675
 66 O     0.00000   -0.35429    0.67226
 67 Ti   -0.00000    0.34583   -0.93298
 68 Ti   -0.00000    2.48547   -1.13365
 69 O    -0.46986   -1.49924    1.07477
 70 O     0.46986   -1.49924    1.07477
 71 O     0.00000   -0.60655    0.42801
 72 N    -0.00000    0.14006   -0.08941
 73 N    -0.00000    0.06282    0.18718
 74 O    -0.00000    0.02028    0.02760

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.501020   25.209881    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.605232   24.941634    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.777446   24.686182    ( 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  01:57:30  -3.88   +inf  -610.309138    3      1      
iter:   2  01:59:25  -4.56  -4.16  -610.308386    2      1      
iter:   3  02:01:21  -4.52  -4.28  -610.308554    3      1      
iter:   4  02:03:17  -4.88  -4.32  -610.307715    2      1      
iter:   5  02:05:13  -5.56  -4.61  -610.308144    2      1      
iter:   6  02:07:07  -5.74  -4.78  -610.308139    2      1      
iter:   7  02:09:02  -5.62  -4.88  -610.307849    2      1      
iter:   8  02:10:58  -6.25  -4.94  -610.307906    2      1      
iter:   9  02:12:56  -6.74  -5.11  -610.307922    2      1      
iter:  10  02:14:55  -6.96  -5.15  -610.307906    2      1      
iter:  11  02:16:49  -7.34  -5.15  -610.307975    2      1      
iter:  12  02:18:37  -7.60  -5.26  -610.307978    2      1      

Converged after 12 iterations.

Dipole moment: (-53.287084, -59.772779, 1.169236) |e|*Ang

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

Kinetic:       +655.628275
Potential:     -808.435404
External:        +0.000000
XC:            -488.145333
Entropy (-ST):   -0.380283
Local:          +30.834626
--------------------------
Free energy:   -610.498119
Extrapolated:  -610.307978

Fermi level: -5.44891

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.85986    0.21863
  0   297     -5.44043    0.10640
  0   298     -5.32891    0.05144
  0   299     -5.27436    0.03303

  1   296     -5.88722    0.43896
  1   297     -5.48417    0.26100
  1   298     -5.32062    0.09647
  1   299     -5.29129    0.07615



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25752
  1 Ti    0.00000   -0.04981   -3.65844
  2 Ti    0.00000   -0.00359    2.98580
  3 O    -2.48554    0.00356   -0.94050
  4 O     2.48554    0.00356   -0.94050
  5 O    -0.00000    0.00230    1.45383
  6 O    -0.00000    0.01297   -1.50932
  7 Ti   -0.00000    0.02162    1.95906
  8 Ti   -0.00000    0.00050   -1.45057
  9 O    -0.84867    0.06545    0.17857
 10 O     0.84867    0.06545    0.17857
 11 O     0.00000   -0.01226   -0.83552
 12 O     0.00000   -0.07914    0.12294
 13 Ti   -0.00000    0.47068   -0.00204
 14 Ti   -0.00000    0.05502   -0.61623
 15 O    -0.04445   -0.10570    0.06145
 16 O     0.04445   -0.10570    0.06145
 17 O     0.00000   -0.08010   -1.36786
 18 O    -0.00000    0.02582    0.74569
 19 Ti   -0.00000    0.24542   -0.85021
 20 Ru    0.00000   -0.86170    0.02589
 21 O     0.40516   -0.87928    0.21850
 22 O    -0.40516   -0.87928    0.21850
 23 O    -0.00000    0.26056    0.27755
 24 O     0.00000   -0.01042    2.24752
 25 Ti   -0.00000    0.02291   -3.67401
 26 Ti   -0.00000    0.00547    2.98629
 27 O    -2.48296   -0.00091   -0.93891
 28 O     2.48296   -0.00091   -0.93891
 29 O     0.00000   -0.00940    1.37961
 30 O     0.00000   -0.00873   -1.50421
 31 Ti    0.00000   -0.03595    1.96473
 32 Ti   -0.00000    0.18521   -1.69332
 33 O    -0.90205   -0.00984    0.23007
 34 O     0.90205   -0.00984    0.23007
 35 O     0.00000   -0.00621   -0.72483
 36 O    -0.00000    0.03743    0.23868
 37 Ti    0.00000   -0.46383    0.03602
 38 Ti    0.00000   -0.10951   -0.61582
 39 O    -0.10622    0.09344    0.04603
 40 O     0.10622    0.09344    0.04603
 41 O    -0.00000    0.15016    0.46493
 42 O    -0.00000    0.12327    0.59766
 43 Ti    0.00000   -0.47989   -0.95429
 44 Ti    0.00000   -1.02071   -2.63300
 45 O    -0.21552    2.11703    0.87302
 46 O     0.21552    2.11703    0.87302
 47 O    -0.00000    0.34394    0.87668
 48 O    -0.00000    0.00528    2.24231
 49 Ti   -0.00000    0.02574   -3.62443
 50 Ti    0.00000   -0.00184    2.99142
 51 O    -2.48732   -0.00240   -0.94110
 52 O     2.48732   -0.00240   -0.94110
 53 O    -0.00000    0.01700    1.30388
 54 O    -0.00000    0.00059   -1.50934
 55 Ti   -0.00000    0.01393    1.93738
 56 Ti    0.00000   -0.19300   -1.57947
 57 O    -0.83378   -0.02677    0.12984
 58 O     0.83378   -0.02677    0.12984
 59 O    -0.00000    0.07150   -0.71907
 60 O     0.00000   -0.05698    0.25833
 61 Ti   -0.00000    0.01804   -0.54898
 62 Ti   -0.00000    0.11406   -0.64180
 63 O    -0.00194    0.02345    0.16488
 64 O     0.00194    0.02345    0.16488
 65 O     0.00000   -0.14422    0.62672
 66 O     0.00000   -0.35437    0.67252
 67 Ti   -0.00000    0.34530   -0.93099
 68 Ti   -0.00000    2.48585   -1.13177
 69 O    -0.46961   -1.49871    1.07662
 70 O     0.46961   -1.49871    1.07662
 71 O     0.00000   -0.60636    0.42950
 72 N    -0.00000    0.10318   -0.05983
 73 N    -0.00000    0.12843    0.09522
 74 O     0.00000   -0.00175    0.06836

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.508245   25.200626    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.615879   24.951928    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.786806   24.689494    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:48:50  -2.78   +inf  -610.315129    3      1      
iter:   2  02:50:50  -3.48  -3.73  -610.313504    2      1      
iter:   3  02:52:45  -3.44  -3.84  -610.311605    3      1      
iter:   4  02:54:42  -4.10  -4.02  -610.310438    2      1      
iter:   5  02:56:39  -4.52  -4.11  -610.311570    2      1      
iter:   6  02:58:39  -4.72  -4.32  -610.311505    3      1      
iter:   7  03:00:34  -4.57  -4.36  -610.310844    3      1      
iter:   8  03:02:30  -5.25  -4.51  -610.310968    1      1      
iter:   9  03:04:26  -5.19  -4.50  -610.310850    2      1      
iter:  10  03:06:21  -5.76  -4.46  -610.310884    2      1      
iter:  11  03:08:17  -6.15  -4.51  -610.310874    2      1      
iter:  12  03:10:12  -5.98  -4.50  -610.310872    2      1      
iter:  13  03:12:07  -6.19  -4.46  -610.311178    2      1      
iter:  14  03:14:03  -6.45  -4.62  -610.311187    2      1      
iter:  15  03:15:50  -6.56  -4.64  -610.311106    2      1      
iter:  16  03:17:35  -6.52  -4.75  -610.310974    2      1      
iter:  17  03:19:23  -6.56  -4.85  -610.311083    2      1      
iter:  18  03:21:16  -6.92  -5.05  -610.311042    2      1      
iter:  19  03:23:03  -7.27  -5.09  -610.311003    2      1      
iter:  20  03:24:53  -7.90  -5.42  -610.311020    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287098, -59.636792, 1.172150) |e|*Ang

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

Kinetic:       +655.748608
Potential:     -808.529528
External:        +0.000000
XC:            -488.172837
Entropy (-ST):   -0.380303
Local:          +30.832889
--------------------------
Free energy:   -610.501171
Extrapolated:  -610.311020

Fermi level: -5.44634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.85724    0.21863
  0   297     -5.43779    0.10636
  0   298     -5.32634    0.05144
  0   299     -5.27194    0.03307

  1   296     -5.88458    0.43896
  1   297     -5.48163    0.26103
  1   298     -5.31805    0.09647
  1   299     -5.28867    0.07612



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25718
  1 Ti    0.00000   -0.04980   -3.65844
  2 Ti    0.00000   -0.00359    2.98560
  3 O    -2.48581    0.00356   -0.94030
  4 O     2.48581    0.00356   -0.94030
  5 O    -0.00000    0.00232    1.45432
  6 O    -0.00000    0.01297   -1.50906
  7 Ti   -0.00000    0.02158    1.95907
  8 Ti   -0.00000    0.00049   -1.45070
  9 O    -0.84861    0.06545    0.17874
 10 O     0.84861    0.06545    0.17874
 11 O     0.00000   -0.01223   -0.83569
 12 O     0.00000   -0.07910    0.12289
 13 Ti   -0.00000    0.47059   -0.00172
 14 Ti   -0.00000    0.05496   -0.61567
 15 O    -0.04417   -0.10565    0.06164
 16 O     0.04417   -0.10565    0.06164
 17 O     0.00000   -0.08023   -1.36799
 18 O    -0.00000    0.02602    0.74514
 19 Ti   -0.00000    0.24540   -0.84966
 20 Ru    0.00000   -0.86393    0.02939
 21 O     0.40466   -0.87913    0.21773
 22 O    -0.40466   -0.87913    0.21773
 23 O    -0.00000    0.26126    0.27717
 24 O     0.00000   -0.01041    2.24717
 25 Ti   -0.00000    0.02289   -3.67399
 26 Ti   -0.00000    0.00548    2.98610
 27 O    -2.48321   -0.00092   -0.93871
 28 O     2.48321   -0.00092   -0.93871
 29 O     0.00000   -0.00939    1.38011
 30 O     0.00000   -0.00874   -1.50395
 31 Ti    0.00000   -0.03592    1.96473
 32 Ti   -0.00000    0.18527   -1.69348
 33 O    -0.90199   -0.00984    0.23020
 34 O     0.90199   -0.00984    0.23020
 35 O     0.00000   -0.00623   -0.72501
 36 O    -0.00000    0.03739    0.23856
 37 Ti    0.00000   -0.46373    0.03624
 38 Ti    0.00000   -0.10948   -0.61536
 39 O    -0.10599    0.09346    0.04616
 40 O     0.10599    0.09346    0.04616
 41 O    -0.00000    0.14995    0.46514
 42 O    -0.00000    0.12316    0.59708
 43 Ti    0.00000   -0.48009   -0.95351
 44 Ti    0.00000   -1.02055   -2.62979
 45 O    -0.21643    2.11725    0.87480
 46 O     0.21643    2.11725    0.87480
 47 O    -0.00000    0.34337    0.87644
 48 O    -0.00000    0.00528    2.24195
 49 Ti   -0.00000    0.02575   -3.62440
 50 Ti    0.00000   -0.00185    2.99124
 51 O    -2.48758   -0.00240   -0.94089
 52 O     2.48758   -0.00240   -0.94089
 53 O    -0.00000    0.01697    1.30439
 54 O    -0.00000    0.00059   -1.50908
 55 Ti   -0.00000    0.01394    1.93741
 56 Ti    0.00000   -0.19304   -1.57958
 57 O    -0.83374   -0.02678    0.12998
 58 O     0.83374   -0.02678    0.12998
 59 O    -0.00000    0.07149   -0.71932
 60 O     0.00000   -0.05698    0.25827
 61 Ti   -0.00000    0.01813   -0.54860
 62 Ti   -0.00000    0.11408   -0.64125
 63 O    -0.00174    0.02341    0.16499
 64 O     0.00174    0.02341    0.16499
 65 O     0.00000   -0.14423    0.62612
 66 O     0.00000   -0.35419    0.67185
 67 Ti   -0.00000    0.34566   -0.93077
 68 Ti   -0.00000    2.48645   -1.13077
 69 O    -0.46994   -1.49904    1.07651
 70 O     0.46994   -1.49904    1.07651
 71 O     0.00000   -0.60635    0.42901
 72 N    -0.00000    0.02667    0.07239
 73 N    -0.00000    0.21932   -0.03754
 74 O    -0.00000    0.01125    0.17793

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.489036   16.674476    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.078448   17.709735    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.512554   18.140031    ( 0.0000,  0.0000,  0.0000)
  15 O      1.310737    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  16 O      5.246612    0.022357   17.997480    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.562736   19.410178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.511067   20.019898    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.142024   21.567470    ( 0.0000,  0.0000,  0.0000)
  20 Ru     3.278675    1.554836   21.137624    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490401    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066948    0.076868   21.487280    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.573269   22.650707    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.518199   16.632037    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.104005   17.817131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.497813   18.139379    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301271    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256078    2.972162   17.974826    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448934   19.168623    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448296   20.002968    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.080355   21.512553    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.598021   22.124251    ( 0.0000,  0.0000,  0.0000)
  45 O      4.492553    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  46 O      2.064796    2.965596   21.575498    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.542009   22.580481    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.446114   16.614360    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.878027   18.064116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.478371   18.139132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.286075    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  64 O      5.271275    5.985841   17.988783    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.485113   19.245183    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.474538   20.020563    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.117833   21.557454    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416316   21.076300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535444    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021906    6.109410   21.529587    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.571755   22.638704    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278675    0.527090   25.179876    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.644566   24.979804    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.813191   24.703364    ( 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  03:51:02  -1.97   +inf  -610.319989    3      1      
iter:   2  03:52:57  -2.70  -3.40  -610.321807    3      1      
iter:   3  03:54:52  -2.90  -3.47  -610.310370    3      1      
iter:   4  03:56:46  -3.00  -3.40  -610.312319    3      1      
iter:   5  03:58:39  -3.81  -3.82  -610.310444    3      1      
iter:   6  04:00:35  -3.96  -3.98  -610.309280    2      1      
iter:   7  04:02:31  -3.80  -4.00  -610.310904    3      1      
iter:   8  04:04:31  -4.52  -4.20  -610.310586    3      1      
iter:   9  04:06:28  -4.62  -4.19  -610.310911    2      1      
iter:  10  04:08:25  -4.79  -4.12  -610.310238    3      1      
iter:  11  04:10:21  -5.40  -4.44  -610.310292    3      1      
iter:  12  04:12:16  -5.71  -4.55  -610.310354    2      1      
iter:  13  04:14:10  -5.92  -4.52  -610.310366    3      1      
iter:  14  04:16:05  -6.12  -4.58  -610.310119    2      1      
iter:  15  04:18:03  -6.44  -4.71  -610.310151    2      1      
iter:  16  04:20:02  -6.57  -4.78  -610.310226    2      1      
iter:  17  04:21:54  -6.30  -4.98  -610.310180    2      1      
iter:  18  04:23:42  -7.00  -4.96  -610.310199    2      1      
iter:  19  04:25:28  -7.42  -5.12  -610.310189    2      1      

Converged after 19 iterations.

Dipole moment: (-53.287091, -59.295129, 1.179111) |e|*Ang

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

Kinetic:       +655.667172
Potential:     -808.466315
External:        +0.000000
XC:            -488.148891
Entropy (-ST):   -0.380237
Local:          +30.827962
--------------------------
Free energy:   -610.500307
Extrapolated:  -610.310189

Fermi level: -5.43966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.85092    0.21864
  0   297     -5.43087    0.10623
  0   298     -5.31950    0.05138
  0   299     -5.26586    0.03324

  1   296     -5.87829    0.43898
  1   297     -5.47506    0.26115
  1   298     -5.31124    0.09637
  1   299     -5.28200    0.07612



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25742
  1 Ti    0.00000   -0.04978   -3.65791
  2 Ti    0.00000   -0.00358    2.98597
  3 O    -2.48551    0.00356   -0.94043
  4 O     2.48551    0.00356   -0.94043
  5 O    -0.00000    0.00231    1.45356
  6 O    -0.00000    0.01297   -1.50944
  7 Ti   -0.00000    0.02162    1.95939
  8 Ti   -0.00000    0.00044   -1.45045
  9 O    -0.84871    0.06546    0.17852
 10 O     0.84871    0.06546    0.17852
 11 O     0.00000   -0.01222   -0.83577
 12 O     0.00000   -0.07904    0.12270
 13 Ti   -0.00000    0.47039   -0.00159
 14 Ti   -0.00000    0.05424   -0.61592
 15 O    -0.04432   -0.10559    0.06125
 16 O     0.04432   -0.10559    0.06125
 17 O     0.00000   -0.08014   -1.36755
 18 O    -0.00000    0.02640    0.74479
 19 Ti   -0.00000    0.24333   -0.84709
 20 Ru    0.00000   -0.87253    0.03138
 21 O     0.40462   -0.87878    0.21542
 22 O    -0.40462   -0.87878    0.21542
 23 O    -0.00000    0.26230    0.27589
 24 O     0.00000   -0.01041    2.24743
 25 Ti   -0.00000    0.02288   -3.67347
 26 Ti   -0.00000    0.00547    2.98646
 27 O    -2.48291   -0.00091   -0.93884
 28 O     2.48291   -0.00091   -0.93884
 29 O     0.00000   -0.00941    1.37935
 30 O     0.00000   -0.00873   -1.50433
 31 Ti    0.00000   -0.03598    1.96494
 32 Ti   -0.00000    0.18526   -1.69325
 33 O    -0.90208   -0.00984    0.22999
 34 O     0.90208   -0.00984    0.22999
 35 O     0.00000   -0.00624   -0.72506
 36 O    -0.00000    0.03742    0.23850
 37 Ti    0.00000   -0.46379    0.03589
 38 Ti    0.00000   -0.10899   -0.61571
 39 O    -0.10607    0.09351    0.04589
 40 O     0.10607    0.09351    0.04589
 41 O    -0.00000    0.14962    0.46549
 42 O    -0.00000    0.12295    0.59693
 43 Ti    0.00000   -0.48125   -0.95418
 44 Ti    0.00000   -1.01381   -2.63068
 45 O    -0.21702    2.11733    0.87757
 46 O     0.21702    2.11733    0.87757
 47 O    -0.00000    0.34312    0.87618
 48 O    -0.00000    0.00527    2.24221
 49 Ti   -0.00000    0.02574   -3.62389
 50 Ti    0.00000   -0.00184    2.99159
 51 O    -2.48728   -0.00241   -0.94103
 52 O     2.48728   -0.00241   -0.94103
 53 O    -0.00000    0.01699    1.30358
 54 O    -0.00000    0.00058   -1.50947
 55 Ti   -0.00000    0.01396    1.93767
 56 Ti    0.00000   -0.19297   -1.57927
 57 O    -0.83382   -0.02680    0.12976
 58 O     0.83382   -0.02680    0.12976
 59 O    -0.00000    0.07149   -0.71933
 60 O     0.00000   -0.05707    0.25807
 61 Ti   -0.00000    0.01842   -0.54851
 62 Ti   -0.00000    0.11430   -0.64044
 63 O    -0.00182    0.02330    0.16464
 64 O     0.00182    0.02330    0.16464
 65 O     0.00000   -0.14426    0.62516
 66 O     0.00000   -0.35433    0.67166
 67 Ti   -0.00000    0.34861   -0.92958
 68 Ti   -0.00000    2.48872   -1.12868
 69 O    -0.46973   -1.49966    1.07686
 70 O     0.46973   -1.49966    1.07686
 71 O     0.00000   -0.60724    0.43085
 72 N    -0.00000    0.01935    0.24863
 73 N    -0.00000    0.23637   -0.42918
 74 O     0.00000   -0.06357    0.29271

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                N                 
          OTi   O TiTiO           
        O   O                     
         Ti   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    0.544726   25.162650    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.670009   25.005075    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.837173   24.721649    ( 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  04:58:09  -2.06   +inf  -610.305773    3      1      
iter:   2  05:00:01  -2.82  -3.45  -610.310043    3      1      
iter:   3  05:01:50  -3.15  -3.53  -610.302205    3      1      
iter:   4  05:03:42  -3.14  -3.47  -610.303664    3      1      
iter:   5  05:05:34  -3.98  -3.87  -610.301684    3      1      
iter:   6  05:07:27  -4.07  -4.03  -610.300240    2      1      
iter:   7  05:09:25  -3.94  -4.06  -610.302213    3      1      
iter:   8  05:11:17  -4.61  -4.26  -610.302061    3      1      
iter:   9  05:13:08  -4.90  -4.25  -610.302001    2      1      
iter:  10  05:15:02  -5.19  -4.22  -610.301655    2      1      
iter:  11  05:16:55  -5.14  -4.44  -610.301663    3      1      
iter:  12  05:18:48  -5.87  -4.59  -610.301690    2      1      
iter:  13  05:20:49  -5.50  -4.55  -610.301598    3      1      
iter:  14  05:22:48  -6.29  -4.52  -610.301703    2      1      
iter:  15  05:24:45  -6.68  -4.54  -610.301737    2      1      
iter:  16  05:26:41  -6.95  -4.57  -610.301629    2      1      
iter:  17  05:28:38  -6.76  -4.64  -610.301504    2      1      
iter:  18  05:30:25  -6.57  -4.69  -610.301552    2      1      
iter:  19  05:32:16  -6.60  -4.85  -610.301564    2      1      
iter:  20  05:34:04  -6.58  -4.92  -610.301638    2      1      
iter:  21  05:35:55  -6.52  -5.19  -610.301603    2      1      
iter:  22  05:37:44  -6.90  -5.24  -610.301572    2      1      
iter:  23  05:39:30  -7.56  -5.33  -610.301555    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287086, -58.994413, 1.183367) |e|*Ang

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

Kinetic:       +655.509120
Potential:     -808.337239
External:        +0.000000
XC:            -488.109718
Entropy (-ST):   -0.380286
Local:          +30.826425
--------------------------
Free energy:   -610.491699
Extrapolated:  -610.301555

Fermi level: -5.43552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.84685    0.21865
  0   297     -5.42645    0.10607
  0   298     -5.31512    0.05128
  0   299     -5.26249    0.03346

  1   296     -5.87420    0.43898
  1   297     -5.47105    0.26129
  1   298     -5.30688    0.09621
  1   299     -5.27804    0.07624



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25689
  1 Ti    0.00000   -0.04981   -3.65834
  2 Ti    0.00000   -0.00359    2.98618
  3 O    -2.48587    0.00355   -0.94059
  4 O     2.48587    0.00355   -0.94059
  5 O    -0.00000    0.00231    1.45393
  6 O    -0.00000    0.01297   -1.50950
  7 Ti   -0.00000    0.02159    1.95957
  8 Ti   -0.00000    0.00046   -1.45000
  9 O    -0.84863    0.06545    0.17856
 10 O     0.84863    0.06545    0.17856
 11 O     0.00000   -0.01224   -0.83595
 12 O     0.00000   -0.07901    0.12250
 13 Ti   -0.00000    0.47037   -0.00142
 14 Ti   -0.00000    0.05450   -0.61546
 15 O    -0.04424   -0.10551    0.06122
 16 O     0.04424   -0.10551    0.06122
 17 O     0.00000   -0.07975   -1.36674
 18 O    -0.00000    0.02711    0.74421
 19 Ti   -0.00000    0.24508   -0.84535
 20 Ru    0.00000   -0.87797    0.03645
 21 O     0.40435   -0.87801    0.21308
 22 O    -0.40435   -0.87801    0.21308
 23 O    -0.00000    0.26497    0.27453
 24 O     0.00000   -0.01041    2.24689
 25 Ti   -0.00000    0.02290   -3.67390
 26 Ti   -0.00000    0.00548    2.98667
 27 O    -2.48328   -0.00091   -0.93900
 28 O     2.48328   -0.00091   -0.93900
 29 O     0.00000   -0.00940    1.37972
 30 O     0.00000   -0.00873   -1.50438
 31 Ti    0.00000   -0.03600    1.96515
 32 Ti   -0.00000    0.18521   -1.69291
 33 O    -0.90200   -0.00984    0.23005
 34 O     0.90200   -0.00984    0.23005
 35 O     0.00000   -0.00624   -0.72525
 36 O    -0.00000    0.03731    0.23842
 37 Ti    0.00000   -0.46417    0.03603
 38 Ti    0.00000   -0.10916   -0.61553
 39 O    -0.10591    0.09348    0.04598
 40 O     0.10591    0.09348    0.04598
 41 O    -0.00000    0.14944    0.46567
 42 O    -0.00000    0.12247    0.59694
 43 Ti    0.00000   -0.48200   -0.95243
 44 Ti    0.00000   -1.01143   -2.63124
 45 O    -0.22048    2.11701    0.88403
 46 O     0.22048    2.11701    0.88403
 47 O    -0.00000    0.34210    0.87563
 48 O    -0.00000    0.00527    2.24167
 49 Ti   -0.00000    0.02575   -3.62434
 50 Ti    0.00000   -0.00184    2.99180
 51 O    -2.48764   -0.00240   -0.94119
 52 O     2.48764   -0.00240   -0.94119
 53 O    -0.00000    0.01698    1.30397
 54 O    -0.00000    0.00058   -1.50953
 55 Ti   -0.00000    0.01401    1.93783
 56 Ti    0.00000   -0.19294   -1.57891
 57 O    -0.83373   -0.02679    0.12979
 58 O     0.83373   -0.02679    0.12979
 59 O    -0.00000    0.07150   -0.71953
 60 O     0.00000   -0.05703    0.25794
 61 Ti   -0.00000    0.01898   -0.54855
 62 Ti   -0.00000    0.11422   -0.64036
 63 O    -0.00187    0.02324    0.16470
 64 O     0.00187    0.02324    0.16470
 65 O     0.00000   -0.14441    0.62471
 66 O     0.00000   -0.35455    0.67066
 67 Ti   -0.00000    0.34822   -0.92920
 68 Ti   -0.00000    2.48970   -1.12768
 69 O    -0.46961   -1.50008    1.07649
 70 O     0.46961   -1.50008    1.07649
 71 O     0.00000   -0.60847    0.42776
 72 N    -0.00000    0.08804    0.33412
 73 N    -0.00000    0.02951   -0.67662
 74 O    -0.00000    0.07130    0.40110

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                N                 
          OTi   O TiTiO           
        O   O                     
         Ti   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    0.561351   25.147083    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.693139   25.029005    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.860322   24.741248    ( 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  -2.10   +inf  -610.289332    3      1      
iter:   2  06:00:15  -2.88  -3.41  -610.296025    3      1      
iter:   3  06:02:04  -3.24  -3.52  -610.289262    3      1      
iter:   4  06:03:52  -3.23  -3.49  -610.290916    3      1      
iter:   5  06:05:41  -4.00  -3.86  -610.288762    3      1      
iter:   6  06:07:30  -4.08  -4.02  -610.286651    3      1      
iter:   7  06:09:19  -4.03  -4.06  -610.289106    3      1      
iter:   8  06:11:08  -4.67  -4.22  -610.289112    2      1      
iter:   9  06:12:57  -5.11  -4.26  -610.288423    3      1      
iter:  10  06:14:45  -5.35  -4.38  -610.289081    2      1      
iter:  11  06:16:34  -5.51  -4.37  -610.288457    2      1      
iter:  12  06:18:24  -5.92  -4.54  -610.288392    2      1      
iter:  13  06:20:12  -6.12  -4.59  -610.288461    2      1      
iter:  14  06:22:00  -6.41  -4.91  -610.288484    2      1      
iter:  15  06:23:47  -6.71  -4.92  -610.288403    2      1      
iter:  16  06:25:38  -6.88  -5.05  -610.288542    2      1      
iter:  17  06:27:20  -7.31  -5.10  -610.288451    2      1      
iter:  18  06:29:00  -7.61  -5.29  -610.288472    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287071, -58.728000, 1.185905) |e|*Ang

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

Kinetic:       +655.250717
Potential:     -808.139371
External:        +0.000000
XC:            -488.034956
Entropy (-ST):   -0.380286
Local:          +30.825281
--------------------------
Free energy:   -610.478615
Extrapolated:  -610.288472

Fermi level: -5.43313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.84458    0.21865
  0   297     -5.42372    0.10589
  0   298     -5.31250    0.05119
  0   299     -5.26083    0.03366

  1   296     -5.87194    0.43899
  1   297     -5.46878    0.26142
  1   298     -5.30433    0.09609
  1   299     -5.27576    0.07631



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25716
  1 Ti    0.00000   -0.04980   -3.65763
  2 Ti    0.00000   -0.00358    2.98649
  3 O    -2.48563    0.00356   -0.94045
  4 O     2.48563    0.00356   -0.94045
  5 O    -0.00000    0.00231    1.45369
  6 O    -0.00000    0.01298   -1.50954
  7 Ti   -0.00000    0.02162    1.95967
  8 Ti   -0.00000    0.00049   -1.44986
  9 O    -0.84867    0.06546    0.17853
 10 O     0.84867    0.06546    0.17853
 11 O     0.00000   -0.01222   -0.83608
 12 O     0.00000   -0.07893    0.12230
 13 Ti   -0.00000    0.47017   -0.00134
 14 Ti   -0.00000    0.05426   -0.61523
 15 O    -0.04421   -0.10537    0.06114
 16 O     0.04421   -0.10537    0.06114
 17 O     0.00000   -0.07986   -1.36603
 18 O    -0.00000    0.02762    0.74342
 19 Ti   -0.00000    0.24464   -0.84345
 20 Ru    0.00000   -0.88539    0.03965
 21 O     0.40433   -0.87825    0.20982
 22 O    -0.40433   -0.87825    0.20982
 23 O    -0.00000    0.26645    0.27177
 24 O     0.00000   -0.01042    2.24717
 25 Ti   -0.00000    0.02289   -3.67319
 26 Ti   -0.00000    0.00547    2.98698
 27 O    -2.48304   -0.00091   -0.93885
 28 O     2.48304   -0.00091   -0.93885
 29 O     0.00000   -0.00941    1.37948
 30 O     0.00000   -0.00874   -1.50443
 31 Ti    0.00000   -0.03599    1.96529
 32 Ti   -0.00000    0.18520   -1.69276
 33 O    -0.90204   -0.00984    0.23002
 34 O     0.90204   -0.00984    0.23002
 35 O     0.00000   -0.00626   -0.72534
 36 O    -0.00000    0.03728    0.23827
 37 Ti    0.00000   -0.46406    0.03563
 38 Ti    0.00000   -0.10896   -0.61540
 39 O    -0.10581    0.09351    0.04586
 40 O     0.10581    0.09351    0.04586
 41 O    -0.00000    0.14924    0.46593
 42 O    -0.00000    0.12216    0.59642
 43 Ti    0.00000   -0.48306   -0.95160
 44 Ti    0.00000   -1.00586   -2.63009
 45 O    -0.22176    2.11773    0.88776
 46 O     0.22176    2.11773    0.88776
 47 O    -0.00000    0.34173    0.87463
 48 O    -0.00000    0.00527    2.24195
 49 Ti   -0.00000    0.02575   -3.62363
 50 Ti    0.00000   -0.00184    2.99210
 51 O    -2.48740   -0.00241   -0.94104
 52 O     2.48740   -0.00241   -0.94104
 53 O    -0.00000    0.01699    1.30371
 54 O    -0.00000    0.00059   -1.50957
 55 Ti   -0.00000    0.01396    1.93794
 56 Ti    0.00000   -0.19295   -1.57875
 57 O    -0.83378   -0.02680    0.12978
 58 O     0.83378   -0.02680    0.12978
 59 O    -0.00000    0.07149   -0.71978
 60 O     0.00000   -0.05711    0.25772
 61 Ti   -0.00000    0.01926   -0.54840
 62 Ti   -0.00000    0.11424   -0.63962
 63 O    -0.00185    0.02306    0.16465
 64 O     0.00185    0.02306    0.16465
 65 O     0.00000   -0.14445    0.62417
 66 O     0.00000   -0.35453    0.66992
 67 Ti   -0.00000    0.35004   -0.92796
 68 Ti   -0.00000    2.49078   -1.12635
 69 O    -0.46977   -1.50032    1.07649
 70 O     0.46977   -1.50032    1.07649
 71 O     0.00000   -0.60947    0.42617
 72 N    -0.00000    0.22919    0.44749
 73 N     0.00000   -0.14541   -0.86197
 74 O    -0.00000    0.04821    0.54050

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                N                 
          OTi   O TiTiO           
        O   O                     
         Ti   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    0.569572   25.145206    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.700333   25.033600    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.867279   24.752212    ( 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  06:50:23  -3.04   +inf  -610.299190    3      1      
iter:   2  06:52:13  -3.87  -3.58  -610.292676    3      1      
iter:   3  06:54:04  -4.37  -3.67  -610.293431    2      1      
iter:   4  06:55:54  -4.14  -3.80  -610.288238    3      1      
iter:   5  06:57:42  -4.73  -4.02  -610.291126    3      1      
iter:   6  06:59:31  -4.75  -4.21  -610.290375    3      1      
iter:   7  07:01:19  -5.11  -4.31  -610.289462    3      1      
iter:   8  07:03:08  -5.30  -4.46  -610.289869    3      1      
iter:   9  07:04:56  -5.67  -4.50  -610.289478    3      1      
iter:  10  07:06:44  -6.10  -4.50  -610.289910    2      1      
iter:  11  07:08:32  -6.44  -4.64  -610.289685    2      1      
iter:  12  07:10:22  -6.55  -4.71  -610.289651    2      1      
iter:  13  07:12:01  -6.77  -4.87  -610.289674    2      1      
iter:  14  07:13:41  -6.88  -4.93  -610.289662    2      1      
iter:  15  07:15:20  -7.25  -5.08  -610.289620    2      1      
iter:  16  07:16:58  -7.46  -5.12  -610.289719    2      1      

Converged after 16 iterations.

Dipole moment: (-53.287099, -58.604581, 1.187182) |e|*Ang

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

Kinetic:       +655.606298
Potential:     -808.413191
External:        +0.000000
XC:            -488.120176
Entropy (-ST):   -0.380157
Local:          +30.827428
--------------------------
Free energy:   -610.479798
Extrapolated:  -610.289719

Fermi level: -5.43189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.84335    0.21865
  0   297     -5.42245    0.10587
  0   298     -5.31137    0.05123
  0   299     -5.25944    0.03362

  1   296     -5.87072    0.43899
  1   297     -5.46766    0.26154
  1   298     -5.30321    0.09617
  1   299     -5.27422    0.07612



Forces in eV/Ang:
  0 O    -0.00000    0.00625    2.25675
  1 Ti    0.00000   -0.04980   -3.65785
  2 Ti    0.00000   -0.00358    2.98615
  3 O    -2.48545    0.00356   -0.94097
  4 O     2.48545    0.00356   -0.94097
  5 O    -0.00000    0.00231    1.45322
  6 O    -0.00000    0.01298   -1.50971
  7 Ti   -0.00000    0.02161    1.95954
  8 Ti   -0.00000    0.00046   -1.45019
  9 O    -0.84875    0.06546    0.17836
 10 O     0.84875    0.06546    0.17836
 11 O     0.00000   -0.01220   -0.83584
 12 O     0.00000   -0.07887    0.12247
 13 Ti   -0.00000    0.46993   -0.00125
 14 Ti   -0.00000    0.05420   -0.61490
 15 O    -0.04441   -0.10543    0.06139
 16 O     0.04441   -0.10543    0.06139
 17 O     0.00000   -0.07954   -1.36843
 18 O    -0.00000    0.02778    0.74422
 19 Ti   -0.00000    0.24402   -0.84131
 20 Ru    0.00000   -0.88846    0.04680
 21 O     0.40473   -0.87821    0.21124
 22 O    -0.40473   -0.87821    0.21124
 23 O    -0.00000    0.26766    0.27459
 24 O     0.00000   -0.01041    2.24678
 25 Ti   -0.00000    0.02289   -3.67341
 26 Ti   -0.00000    0.00547    2.98664
 27 O    -2.48285   -0.00091   -0.93937
 28 O     2.48285   -0.00091   -0.93937
 29 O     0.00000   -0.00941    1.37901
 30 O     0.00000   -0.00874   -1.50459
 31 Ti    0.00000   -0.03601    1.96511
 32 Ti   -0.00000    0.18522   -1.69311
 33 O    -0.90212   -0.00983    0.22985
 34 O     0.90212   -0.00983    0.22985
 35 O     0.00000   -0.00624   -0.72507
 36 O    -0.00000    0.03739    0.23856
 37 Ti    0.00000   -0.46390    0.03560
 38 Ti    0.00000   -0.10886   -0.61508
 39 O    -0.10601    0.09360    0.04611
 40 O     0.10601    0.09360    0.04611
 41 O    -0.00000    0.14938    0.46720
 42 O    -0.00000    0.12197    0.59732
 43 Ti    0.00000   -0.48285   -0.94965
 44 Ti    0.00000   -1.00366   -2.62902
 45 O    -0.22234    2.11790    0.89335
 46 O     0.22234    2.11790    0.89335
 47 O    -0.00000    0.34073    0.87709
 48 O    -0.00000    0.00526    2.24154
 49 Ti   -0.00000    0.02576   -3.62384
 50 Ti    0.00000   -0.00184    2.99177
 51 O    -2.48721   -0.00241   -0.94156
 52 O     2.48721   -0.00241   -0.94156
 53 O    -0.00000    0.01698    1.30324
 54 O    -0.00000    0.00058   -1.50972
 55 Ti   -0.00000    0.01401    1.93780
 56 Ti    0.00000   -0.19294   -1.57905
 57 O    -0.83386   -0.02681    0.12962
 58 O     0.83386   -0.02681    0.12962
 59 O    -0.00000    0.07146   -0.71953
 60 O     0.00000   -0.05722    0.25794
 61 Ti   -0.00000    0.01939   -0.54791
 62 Ti   -0.00000    0.11421   -0.63913
 63 O    -0.00194    0.02302    0.16495
 64 O     0.00194    0.02302    0.16495
 65 O     0.00000   -0.14460    0.62453
 66 O     0.00000   -0.35454    0.67064
 67 Ti   -0.00000    0.35053   -0.92647
 68 Ti   -0.00000    2.49131   -1.12411
 69 O    -0.46976   -1.50041    1.07837
 70 O     0.46976   -1.50041    1.07837
 71 O     0.00000   -0.60933    0.42720
 72 N    -0.00000    0.00182    0.51932
 73 N     0.00000   -0.10478   -0.93372
 74 O    -0.00000    0.12344    0.49302

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                N                 
          OTi   O TiTiO           
        O   O                     
         Ti   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    0.578487   25.155175    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.705436   25.036552    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.873130   24.785593    ( 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  07:28:29  -2.42   +inf  -610.328090    4      1      
iter:   2  07:30:17  -3.14  -3.30  -610.316680    3      1      
iter:   3  07:32:06  -3.52  -3.37  -610.316588    2      1      
iter:   4  07:33:54  -3.63  -3.50  -610.307806    3      1      
iter:   5  07:35:41  -3.73  -3.68  -610.312447    4      1      
iter:   6  07:37:28  -4.04  -3.77  -610.311681    3      1      
iter:   7  07:39:17  -4.32  -3.78  -610.305342    3      1      
iter:   8  07:41:08  -4.38  -4.02  -610.306500    3      1      
iter:   9  07:42:59  -4.81  -3.94  -610.307218    2      1      
iter:  10  07:44:49  -4.97  -4.08  -610.306588    2      1      
iter:  11  07:46:39  -5.30  -4.18  -610.306284    2      1      
iter:  12  07:48:28  -5.54  -4.26  -610.305970    3      1      
iter:  13  07:50:16  -5.77  -4.42  -610.305794    2      1      
iter:  14  07:51:57  -6.33  -4.50  -610.305693    2      1      
iter:  15  07:53:37  -6.52  -4.68  -610.305847    2      1      
iter:  16  07:55:17  -6.69  -4.74  -610.305692    2      1      
iter:  17  07:56:53  -6.98  -4.77  -610.305746    2      1      
iter:  18  07:58:33  -6.65  -4.87  -610.305719    3      1      
iter:  19  08:00:15  -7.08  -5.13  -610.305745    2      1      
iter:  20  08:01:55  -7.46  -5.19  -610.305792    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287139, -58.470739, 1.180777) |e|*Ang

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

Kinetic:       +656.587652
Potential:     -809.191349
External:        +0.000000
XC:            -488.343021
Entropy (-ST):   -0.380204
Local:          +30.831028
--------------------------
Free energy:   -610.495894
Extrapolated:  -610.305792

Fermi level: -5.43808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.84930    0.21864
  0   297     -5.42854    0.10582
  0   298     -5.31753    0.05122
  0   299     -5.26577    0.03366

  1   296     -5.87667    0.43898
  1   297     -5.47405    0.26176
  1   298     -5.30934    0.09613
  1   299     -5.28041    0.07612



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25678
  1 Ti    0.00000   -0.04978   -3.65719
  2 Ti    0.00000   -0.00358    2.98661
  3 O    -2.48546    0.00356   -0.94020
  4 O     2.48546    0.00356   -0.94020
  5 O    -0.00000    0.00231    1.45370
  6 O    -0.00000    0.01299   -1.50962
  7 Ti   -0.00000    0.02160    1.95992
  8 Ti   -0.00000    0.00045   -1.44976
  9 O    -0.84873    0.06546    0.17849
 10 O     0.84873    0.06546    0.17849
 11 O     0.00000   -0.01218   -0.83565
 12 O     0.00000   -0.07876    0.12256
 13 Ti   -0.00000    0.46997   -0.00094
 14 Ti   -0.00000    0.05403   -0.61505
 15 O    -0.04442   -0.10526    0.06129
 16 O     0.04442   -0.10526    0.06129
 17 O     0.00000   -0.07903   -1.36757
 18 O    -0.00000    0.02850    0.74418
 19 Ti   -0.00000    0.24192   -0.83994
 20 Ru    0.00000   -0.89797    0.04109
 21 O     0.40378   -0.87591    0.20978
 22 O    -0.40378   -0.87591    0.20978
 23 O    -0.00000    0.27037    0.27606
 24 O     0.00000   -0.01042    2.24679
 25 Ti   -0.00000    0.02287   -3.67277
 26 Ti   -0.00000    0.00547    2.98710
 27 O    -2.48287   -0.00091   -0.93861
 28 O     2.48287   -0.00091   -0.93861
 29 O     0.00000   -0.00941    1.37951
 30 O     0.00000   -0.00875   -1.50450
 31 Ti    0.00000   -0.03603    1.96548
 32 Ti   -0.00000    0.18520   -1.69276
 33 O    -0.90209   -0.00981    0.22999
 34 O     0.90209   -0.00981    0.22999
 35 O     0.00000   -0.00626   -0.72484
 36 O    -0.00000    0.03735    0.23875
 37 Ti    0.00000   -0.46447    0.03553
 38 Ti    0.00000   -0.10888   -0.61563
 39 O    -0.10596    0.09356    0.04606
 40 O     0.10596    0.09356    0.04606
 41 O    -0.00000    0.14903    0.46750
 42 O    -0.00000    0.12122    0.59772
 43 Ti    0.00000   -0.48315   -0.95023
 44 Ti    0.00000   -0.99406   -2.63280
 45 O    -0.22531    2.11813    0.90217
 46 O     0.22531    2.11813    0.90217
 47 O    -0.00000    0.33865    0.87823
 48 O    -0.00000    0.00527    2.24156
 49 Ti   -0.00000    0.02577   -3.62319
 50 Ti    0.00000   -0.00184    2.99222
 51 O    -2.48724   -0.00241   -0.94080
 52 O     2.48724   -0.00241   -0.94080
 53 O    -0.00000    0.01698    1.30373
 54 O    -0.00000    0.00058   -1.50964
 55 Ti   -0.00000    0.01403    1.93816
 56 Ti    0.00000   -0.19290   -1.57862
 57 O    -0.83383   -0.02683    0.12975
 58 O     0.83383   -0.02683    0.12975
 59 O    -0.00000    0.07148   -0.71939
 60 O     0.00000   -0.05729    0.25798
 61 Ti   -0.00000    0.01997   -0.54829
 62 Ti   -0.00000    0.11440   -0.63905
 63 O    -0.00193    0.02287    0.16471
 64 O     0.00193    0.02287    0.16471
 65 O     0.00000   -0.14467    0.62409
 66 O     0.00000   -0.35449    0.67018
 67 Ti   -0.00000    0.35295   -0.92583
 68 Ti   -0.00000    2.49276   -1.12237
 69 O    -0.46958   -1.50145    1.07734
 70 O     0.46958   -1.50145    1.07734
 71 O     0.00000   -0.60980    0.42551
 72 N     0.00000   -0.40740    0.45206
 73 N     0.00000   -0.16223   -0.66882
 74 O    -0.00000    0.58356    0.31272

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                N                 
          OTi   O TiTiO           
        O   O                     
         Ti   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    0.586485   25.160369    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.713095   25.045053    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.883506   24.816782    ( 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  08:35:00  -2.48   +inf  -610.315122    4      1      
iter:   2  08:36:51  -3.31  -3.65  -610.313510    3      1      
iter:   3  08:38:38  -3.76  -3.69  -610.314731    3      1      
iter:   4  08:40:26  -3.77  -3.77  -610.312469    3      1      
iter:   5  08:42:15  -4.23  -3.96  -610.312731    3      1      
iter:   6  08:44:05  -4.41  -4.12  -610.312549    3      1      
iter:   7  08:45:57  -4.37  -4.16  -610.311989    3      1      
iter:   8  08:47:49  -4.88  -4.36  -610.312020    2      1      
iter:   9  08:49:40  -5.13  -4.42  -610.312316    2      1      
iter:  10  08:51:31  -5.60  -4.51  -610.312031    2      1      
iter:  11  08:53:22  -6.04  -4.51  -610.312287    2      1      
iter:  12  08:55:11  -6.14  -4.70  -610.312145    2      1      
iter:  13  08:57:01  -6.47  -4.88  -610.312115    2      1      
iter:  14  08:58:46  -6.84  -4.92  -610.312140    2      1      
iter:  15  09:00:30  -6.94  -4.99  -610.312242    2      1      
iter:  16  09:02:13  -6.91  -5.24  -610.312152    2      1      
iter:  17  09:03:59  -7.66  -5.35  -610.312192    2      1      

Converged after 17 iterations.

Dipole moment: (-53.287145, -58.353775, 1.176282) |e|*Ang

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

Kinetic:       +656.854199
Potential:     -809.410460
External:        +0.000000
XC:            -488.397840
Entropy (-ST):   -0.380247
Local:          +30.832033
--------------------------
Free energy:   -610.502315
Extrapolated:  -610.312192

Fermi level: -5.44268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.85349    0.21863
  0   297     -5.43299    0.10573
  0   298     -5.32206    0.05119
  0   299     -5.27065    0.03374

  1   296     -5.88086    0.43896
  1   297     -5.47886    0.26199
  1   298     -5.31390    0.09610
  1   299     -5.28496    0.07608



Forces in eV/Ang:
  0 O    -0.00000    0.00625    2.25682
  1 Ti    0.00000   -0.04979   -3.65785
  2 Ti    0.00000   -0.00358    2.98604
  3 O    -2.48543    0.00356   -0.94050
  4 O     2.48543    0.00356   -0.94050
  5 O    -0.00000    0.00232    1.45341
  6 O    -0.00000    0.01300   -1.50958
  7 Ti   -0.00000    0.02161    1.95944
  8 Ti   -0.00000    0.00044   -1.45036
  9 O    -0.84878    0.06546    0.17841
 10 O     0.84878    0.06546    0.17841
 11 O     0.00000   -0.01217   -0.83589
 12 O     0.00000   -0.07870    0.12234
 13 Ti   -0.00000    0.46995   -0.00086
 14 Ti   -0.00000    0.05375   -0.61518
 15 O    -0.04426   -0.10520    0.06121
 16 O     0.04426   -0.10520    0.06121
 17 O     0.00000   -0.07877   -1.36791
 18 O    -0.00000    0.02898    0.74360
 19 Ti   -0.00000    0.24046   -0.83834
 20 Ru    0.00000   -0.90625    0.04150
 21 O     0.40361   -0.87570    0.20714
 22 O    -0.40361   -0.87570    0.20714
 23 O    -0.00000    0.27199    0.27389
 24 O     0.00000   -0.01041    2.24683
 25 Ti   -0.00000    0.02287   -3.67340
 26 Ti   -0.00000    0.00547    2.98652
 27 O    -2.48283   -0.00091   -0.93890
 28 O     2.48283   -0.00091   -0.93890
 29 O     0.00000   -0.00940    1.37923
 30 O     0.00000   -0.00874   -1.50446
 31 Ti    0.00000   -0.03606    1.96496
 32 Ti   -0.00000    0.18518   -1.69345
 33 O    -0.90213   -0.00981    0.22989
 34 O     0.90213   -0.00981    0.22989
 35 O     0.00000   -0.00627   -0.72510
 36 O    -0.00000    0.03735    0.23859
 37 Ti    0.00000   -0.46471    0.03517
 38 Ti    0.00000   -0.10869   -0.61588
 39 O    -0.10576    0.09362    0.04599
 40 O     0.10576    0.09362    0.04599
 41 O    -0.00000    0.14884    0.46811
 42 O    -0.00000    0.12092    0.59740
 43 Ti    0.00000   -0.48369   -0.95012
 44 Ti    0.00000   -0.98541   -2.63400
 45 O    -0.22667    2.11954    0.90764
 46 O     0.22667    2.11954    0.90764
 47 O    -0.00000    0.33778    0.87726
 48 O    -0.00000    0.00526    2.24160
 49 Ti   -0.00000    0.02577   -3.62384
 50 Ti    0.00000   -0.00184    2.99165
 51 O    -2.48719   -0.00241   -0.94109
 52 O     2.48719   -0.00241   -0.94109
 53 O    -0.00000    0.01696    1.30343
 54 O    -0.00000    0.00057   -1.50960
 55 Ti   -0.00000    0.01405    1.93761
 56 Ti    0.00000   -0.19288   -1.57927
 57 O    -0.83388   -0.02684    0.12964
 58 O     0.83388   -0.02684    0.12964
 59 O    -0.00000    0.07147   -0.71970
 60 O     0.00000   -0.05729    0.25776
 61 Ti   -0.00000    0.02035   -0.54835
 62 Ti   -0.00000    0.11447   -0.63871
 63 O    -0.00179    0.02277    0.16467
 64 O     0.00179    0.02277    0.16467
 65 O     0.00000   -0.14474    0.62340
 66 O     0.00000   -0.35447    0.66953
 67 Ti   -0.00000    0.35516   -0.92471
 68 Ti   -0.00000    2.49344   -1.12041
 69 O    -0.46990   -1.50201    1.07704
 70 O     0.46990   -1.50201    1.07704
 71 O     0.00000   -0.61069    0.42326
 72 N     0.00000   -0.49678    0.40031
 73 N     0.00000   -0.18692   -0.54441
 74 O    -0.00000    0.67618    0.20647

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                N                 
          OTi   O TiTiO           
        O   O                     
         Ti   O     O             
          O     Ru                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    0.592826   25.166405    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.719528   25.053322    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.894092   24.848284    ( 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  09:20:08  -2.47   +inf  -610.314778    3      1      
iter:   2  09:22:00  -3.28  -3.71  -610.320055    3      1      
iter:   3  09:23:54  -3.72  -3.78  -610.318765    3      1      
iter:   4  09:25:45  -3.84  -3.85  -610.319943    3      1      
iter:   5  09:27:37  -4.10  -4.00  -610.318283    2      1      
iter:   6  09:29:30  -4.40  -4.16  -610.317324    3      1      
iter:   7  09:31:23  -4.51  -4.26  -610.318778    3      1      
iter:   8  09:33:16  -5.00  -4.52  -610.318751    2      1      
iter:   9  09:35:10  -5.18  -4.58  -610.318523    2      1      
iter:  10  09:37:04  -5.55  -4.71  -610.318916    2      1      
iter:  11  09:38:55  -5.93  -4.64  -610.318618    2      1      
iter:  12  09:40:45  -6.41  -4.86  -610.318578    2      1      
iter:  13  09:42:22  -6.55  -4.87  -610.318519    2      1      
iter:  14  09:44:02  -6.84  -4.90  -610.318523    2      1      
iter:  15  09:45:40  -6.59  -4.97  -610.318569    2      1      
iter:  16  09:47:20  -7.05  -5.17  -610.318511    2      1      
iter:  17  09:49:01  -7.47  -5.24  -610.318555    1      1      

Converged after 17 iterations.

Dipole moment: (-53.287125, -58.263694, 1.172254) |e|*Ang

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

Kinetic:       +656.857421
Potential:     -809.424707
External:        +0.000000
XC:            -488.393911
Entropy (-ST):   -0.380210
Local:          +30.832747
--------------------------
Free energy:   -610.508659
Extrapolated:  -610.318555

Fermi level: -5.44658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.85722    0.21862
  0   297     -5.43672    0.10564
  0   298     -5.32589    0.05117
  0   299     -5.27481    0.03382

  1   296     -5.88459    0.43895
  1   297     -5.48296    0.26221
  1   298     -5.31776    0.09608
  1   299     -5.28875    0.07602


