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

User:   hao@node057.cluster
Date:   Mon Jan 17 08:01:00 2022
Arch:   x86_64
Pid:    46506
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: 141.50 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   NO                
                N                 
          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    0.531072   25.274134    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.652691   25.379920    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.921645   25.082958    ( 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  08:03:37  +0.73   +inf  -732.214951    4      1      
iter:   2  08:05:26  -0.07  -0.89  -687.979653    33     1      
iter:   3  08:07:14  +0.45  -0.94  -607.240874    35     1      
iter:   4  08:09:02  +0.29  -1.19  -612.255608    3      1      
iter:   5  08:10:48  +0.11  -1.30  -609.028899    32     1      
iter:   6  08:12:33  -0.51  -1.35  -610.167870    34     1      
iter:   7  08:14:18  -0.54  -1.36  -609.110459    29     1      
iter:   8  08:16:05  -0.63  -1.41  -612.173915    4      1      
iter:   9  08:17:53  -0.57  -1.45  -620.405019    36     1      
iter:  10  08:19:40  -1.22  -1.42  -610.450476    36     1      
iter:  11  08:21:25  -1.25  -1.58  -611.803217    31     1      
iter:  12  08:23:10  -0.91  -1.83  -611.118451    33     1      
iter:  13  08:24:56  -1.66  -2.06  -610.542758    33     1      
iter:  14  08:26:42  -2.01  -2.10  -610.286613    4      1      
iter:  15  08:28:28  -1.93  -2.15  -610.126989    35     1      
iter:  16  08:30:13  -1.79  -2.20  -609.943888    5      1      
iter:  17  08:31:58  -1.92  -2.13  -610.178090    4      1      
iter:  18  08:33:44  -1.69  -2.05  -612.554257    3      1      
iter:  19  08:35:29  -1.99  -1.76  -609.989823    32     1      
iter:  20  08:37:15  -2.67  -2.28  -609.878208    4      1      
iter:  21  08:39:01  -2.81  -2.28  -609.839349    4      1      
iter:  22  08:40:47  -2.95  -2.30  -609.813369    3      1      
iter:  23  08:42:34  -2.78  -2.32  -609.831060    3      1      
iter:  24  08:44:21  -2.39  -2.60  -609.841005    4      1      
iter:  25  08:46:09  -2.90  -2.75  -609.845141    4      1      
iter:  26  08:47:56  -3.22  -2.75  -609.848578    4      1      
iter:  27  08:49:41  -2.92  -2.77  -609.871392    4      1      
iter:  28  08:51:27  -3.34  -2.95  -609.861391    4      1      
iter:  29  08:53:13  -3.64  -3.07  -609.863673    3      1      
iter:  30  08:55:00  -3.95  -3.14  -609.854322    3      1      
iter:  31  08:56:44  -3.83  -3.09  -609.838977    3      1      
iter:  32  08:58:28  -3.84  -3.10  -609.849585    3      1      
iter:  33  09:00:12  -3.93  -3.33  -609.843407    3      1      
iter:  34  09:01:56  -4.30  -3.39  -609.846017    3      1      
iter:  35  09:03:42  -4.46  -3.48  -609.846562    3      1      
iter:  36  09:05:27  -4.56  -3.65  -609.844848    3      1      
iter:  37  09:07:12  -4.84  -3.95  -609.845533    3      1      
iter:  38  09:08:56  -5.01  -4.00  -609.845053    2      1      
iter:  39  09:10:42  -5.15  -4.05  -609.845531    2      1      
iter:  40  09:12:29  -5.33  -4.14  -609.845554    2      1      
iter:  41  09:14:14  -5.44  -4.21  -609.845596    2      1      
iter:  42  09:15:59  -5.51  -4.28  -609.845776    3      1      
iter:  43  09:17:45  -5.56  -4.36  -609.845643    2      1      
iter:  44  09:19:29  -5.71  -4.71  -609.845732    2      1      
iter:  45  09:21:11  -5.76  -4.80  -609.845780    2      1      
iter:  46  09:22:55  -5.85  -4.82  -609.845758    2      1      
iter:  47  09:24:40  -6.04  -5.00  -609.845785    2      1      
iter:  48  09:26:25  -6.09  -5.04  -609.845784    2      1      
iter:  49  09:28:09  -6.18  -5.04  -609.845799    1      1      
iter:  50  09:29:55  -6.22  -5.07  -609.845787    2      1      
iter:  51  09:31:39  -6.36  -5.26  -609.845792    2      1      
iter:  52  09:33:22  -6.36  -5.26  -609.845776    2      1      
iter:  53  09:35:06  -6.49  -5.31  -609.845786    2      1      
iter:  54  09:36:51  -6.56  -5.37  -609.845779    2      1      
iter:  55  09:38:35  -6.68  -5.49  -609.845785    2      1      
iter:  56  09:40:17  -6.71  -5.48  -609.845789    2      1      
iter:  57  09:41:59  -6.74  -5.48  -609.845798    2      1      
iter:  58  09:43:39  -6.80  -5.54  -609.845791    2      1      
iter:  59  09:45:06  -6.93  -5.83  -609.845796    2      1      
iter:  60  09:46:28  -6.90  -5.85  -609.845798    2      1      
iter:  61  09:47:49  -7.04  -5.88  -609.845799    2      1      
iter:  62  09:49:05  -7.11  -6.08  -609.845796    2      1      
iter:  63  09:50:22  -7.22  -6.16  -609.845799    2      1      
iter:  64  09:51:37  -7.29  -6.20  -609.845800    2      1      
iter:  65  09:52:54  -7.34  -6.29  -609.845799    2      1      
iter:  66  09:54:09  -7.42  -6.45  -609.845799    2      1      

Converged after 66 iterations.

Dipole moment: (-53.287320, -59.321740, 1.156558) |e|*Ang

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

Kinetic:       +649.521605
Potential:     -803.779568
External:        +0.000000
XC:            -486.212938
Entropy (-ST):   -0.383746
Local:          +30.816976
--------------------------
Free energy:   -610.037672
Extrapolated:  -609.845799

Fermi level: -5.46453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.87160    0.21849
  0   297     -5.45030    0.10322
  0   298     -5.33783    0.04884
  0   299     -5.30666    0.03799

  1   296     -5.89908    0.43876
  1   297     -5.49980    0.26101
  1   298     -5.33077    0.09240
  1   299     -5.31657    0.08244



Forces in eV/Ang:
  0 O    -0.00000    0.00622    2.25646
  1 Ti    0.00000   -0.04970   -3.65563
  2 Ti    0.00000   -0.00358    2.98699
  3 O    -2.48491    0.00354   -0.94066
  4 O     2.48491    0.00354   -0.94066
  5 O    -0.00000    0.00226    1.45179
  6 O    -0.00000    0.01296   -1.51136
  7 Ti   -0.00000    0.02169    1.96149
  8 Ti   -0.00000    0.00059   -1.44766
  9 O    -0.84888    0.06542    0.17796
 10 O     0.84888    0.06542    0.17796
 11 O     0.00000   -0.01229   -0.83831
 12 O     0.00000   -0.08019    0.12094
 13 Ti   -0.00000    0.46513   -0.00585
 14 Ti   -0.00000    0.05449   -0.60694
 15 O    -0.04090   -0.10440    0.06067
 16 O     0.04090   -0.10440    0.06067
 17 O     0.00000   -0.08522   -1.33446
 18 O    -0.00000    0.02716    0.73068
 19 Ti   -0.00000    0.27344   -0.81602
 20 Ru    0.00000   -0.88513    0.07870
 21 O     0.39295   -0.87178    0.20850
 22 O    -0.39295   -0.87178    0.20850
 23 O    -0.00000    0.25143    0.23510
 24 O     0.00000   -0.01040    2.24644
 25 Ti   -0.00000    0.02288   -3.67112
 26 Ti   -0.00000    0.00545    2.98746
 27 O    -2.48232   -0.00090   -0.93906
 28 O     2.48232   -0.00090   -0.93906
 29 O     0.00000   -0.00942    1.37741
 30 O     0.00000   -0.00871   -1.50619
 31 Ti    0.00000   -0.03598    1.96716
 32 Ti   -0.00000    0.18518   -1.69011
 33 O    -0.90224   -0.00989    0.22943
 34 O     0.90224   -0.00989    0.22943
 35 O     0.00000   -0.00642   -0.72770
 36 O    -0.00000    0.03612    0.23578
 37 Ti    0.00000   -0.45340    0.03331
 38 Ti    0.00000   -0.10688   -0.60596
 39 O    -0.10271    0.09200    0.04541
 40 O     0.10271    0.09200    0.04541
 41 O    -0.00000    0.14678    0.45945
 42 O    -0.00000    0.12391    0.58403
 43 Ti    0.00000   -0.49073   -0.90272
 44 Ti    0.00000   -0.98510   -2.61903
 45 O    -0.24379    2.11585    0.91338
 46 O     0.24379    2.11585    0.91338
 47 O    -0.00000    0.34855    0.84611
 48 O    -0.00000    0.00526    2.24124
 49 Ti   -0.00000    0.02568   -3.62156
 50 Ti    0.00000   -0.00183    2.99257
 51 O    -2.48668   -0.00240   -0.94125
 52 O     2.48668   -0.00240   -0.94125
 53 O    -0.00000    0.01697    1.30178
 54 O    -0.00000    0.00056   -1.51131
 55 Ti   -0.00000    0.01389    1.93977
 56 Ti    0.00000   -0.19292   -1.57660
 57 O    -0.83397   -0.02676    0.12923
 58 O     0.83397   -0.02676    0.12923
 59 O    -0.00000    0.07167   -0.72188
 60 O     0.00000   -0.05557    0.25638
 61 Ti   -0.00000    0.01546   -0.54480
 62 Ti   -0.00000    0.11138   -0.63189
 63 O    -0.00126    0.02356    0.16363
 64 O     0.00126    0.02356    0.16363
 65 O     0.00000   -0.14188    0.62470
 66 O     0.00000   -0.35240    0.65972
 67 Ti   -0.00000    0.33092   -0.90784
 68 Ti   -0.00000    2.47729   -1.12646
 69 O    -0.47691   -1.49636    1.07638
 70 O     0.47691   -1.49636    1.07638
 71 O     0.00000   -0.60774    0.42650
 72 N     0.00000   -1.02755    0.85464
 73 N    -0.00000    5.38341   -2.72369
 74 O     0.00000   -4.20915    1.84664

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                N                 
          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    0.527217   25.280310    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.688535   25.362166    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.946007   25.065729    ( 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  -1.66   +inf  -610.344075    35     1      
iter:   2  09:59:57  -1.71  -2.18  -611.548970    33     1      
iter:   3  10:01:42  -2.11  -2.18  -610.295329    30     1      
iter:   4  10:03:28  -2.85  -2.53  -610.092625    5      1      
iter:   5  10:05:12  -3.00  -2.70  -610.048823    3      1      
iter:   6  10:06:55  -2.41  -2.77  -609.950251    4      1      
iter:   7  10:08:39  -2.53  -2.95  -609.939679    4      1      
iter:   8  10:10:20  -3.01  -2.87  -609.898430    3      1      
iter:   9  10:12:03  -3.37  -3.17  -609.888301    3      1      
iter:  10  10:13:45  -3.38  -3.28  -609.898424    4      1      
iter:  11  10:15:26  -3.52  -3.38  -609.887075    4      1      
iter:  12  10:17:10  -3.61  -3.48  -609.874913    3      1      
iter:  13  10:18:52  -3.89  -3.46  -609.885631    3      1      
iter:  14  10:20:33  -3.99  -3.60  -609.883993    3      1      
iter:  15  10:22:15  -4.33  -3.75  -609.880190    3      1      
iter:  16  10:23:57  -4.65  -3.77  -609.881814    3      1      
iter:  17  10:25:39  -4.93  -3.98  -609.883056    3      1      
iter:  18  10:27:22  -5.04  -4.05  -609.883320    2      1      
iter:  19  10:29:05  -5.31  -4.16  -609.883289    2      1      
iter:  20  10:30:48  -5.30  -4.21  -609.882657    2      1      
iter:  21  10:32:31  -5.73  -4.36  -609.882784    2      1      
iter:  22  10:34:14  -5.57  -4.42  -609.882991    2      1      
iter:  23  10:35:58  -5.92  -4.55  -609.882830    1      1      
iter:  24  10:37:39  -6.27  -4.74  -609.882897    2      1      
iter:  25  10:39:21  -6.19  -4.83  -609.883004    2      1      
iter:  26  10:40:57  -6.42  -4.88  -609.882896    2      1      
iter:  27  10:42:34  -6.45  -5.04  -609.882901    2      1      
iter:  28  10:44:12  -6.84  -5.12  -609.882910    2      1      
iter:  29  10:45:45  -6.82  -5.20  -609.882946    2      1      
iter:  30  10:47:14  -6.98  -5.28  -609.882911    2      1      
iter:  31  10:48:31  -7.29  -5.51  -609.882923    2      1      
iter:  32  10:49:48  -7.36  -5.62  -609.882927    2      1      
iter:  33  10:51:04  -7.55  -5.73  -609.882915    2      1      

Converged after 33 iterations.

Dipole moment: (-53.287335, -59.314495, 1.140133) |e|*Ang

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

Kinetic:       +644.990419
Potential:     -800.204998
External:        +0.000000
XC:            -485.287588
Entropy (-ST):   -0.384278
Local:          +30.811391
--------------------------
Free energy:   -610.075054
Extrapolated:  -609.882915

Fermi level: -5.48064

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.88672    0.21846
  0   297     -5.46638    0.10320
  0   298     -5.35385    0.04880
  0   299     -5.32358    0.03825

  1   296     -5.91423    0.43870
  1   297     -5.51572    0.26081
  1   298     -5.34678    0.09232
  1   299     -5.33297    0.08263



Forces in eV/Ang:
  0 O    -0.00000    0.00622    2.25679
  1 Ti    0.00000   -0.04969   -3.65564
  2 Ti    0.00000   -0.00357    2.98653
  3 O    -2.48464    0.00354   -0.94056
  4 O     2.48464    0.00354   -0.94056
  5 O    -0.00000    0.00225    1.45180
  6 O    -0.00000    0.01296   -1.51103
  7 Ti   -0.00000    0.02168    1.96119
  8 Ti   -0.00000    0.00058   -1.44805
  9 O    -0.84898    0.06542    0.17806
 10 O     0.84898    0.06542    0.17806
 11 O     0.00000   -0.01227   -0.83822
 12 O     0.00000   -0.08016    0.12125
 13 Ti   -0.00000    0.46448   -0.00629
 14 Ti   -0.00000    0.05433   -0.60683
 15 O    -0.04074   -0.10431    0.06070
 16 O     0.04074   -0.10431    0.06070
 17 O     0.00000   -0.08413   -1.33242
 18 O    -0.00000    0.02803    0.73005
 19 Ti   -0.00000    0.27231   -0.81086
 20 Ru    0.00000   -0.89630    0.07760
 21 O     0.39165   -0.87039    0.20498
 22 O    -0.39165   -0.87039    0.20498
 23 O    -0.00000    0.25634    0.23171
 24 O     0.00000   -0.01038    2.24675
 25 Ti   -0.00000    0.02286   -3.67114
 26 Ti   -0.00000    0.00545    2.98700
 27 O    -2.48205   -0.00090   -0.93896
 28 O     2.48205   -0.00090   -0.93896
 29 O     0.00000   -0.00940    1.37741
 30 O     0.00000   -0.00871   -1.50586
 31 Ti    0.00000   -0.03599    1.96684
 32 Ti   -0.00000    0.18516   -1.69051
 33 O    -0.90234   -0.00988    0.22952
 34 O     0.90234   -0.00988    0.22952
 35 O     0.00000   -0.00643   -0.72754
 36 O    -0.00000    0.03594    0.23607
 37 Ti    0.00000   -0.45276    0.03255
 38 Ti    0.00000   -0.10670   -0.60627
 39 O    -0.10253    0.09202    0.04545
 40 O     0.10253    0.09202    0.04545
 41 O    -0.00000    0.14653    0.45915
 42 O    -0.00000    0.12349    0.58411
 43 Ti    0.00000   -0.49505   -0.90475
 44 Ti    0.00000   -0.97960   -2.62524
 45 O    -0.24407    2.11659    0.91571
 46 O     0.24407    2.11659    0.91571
 47 O    -0.00000    0.34666    0.84978
 48 O    -0.00000    0.00525    2.24154
 49 Ti   -0.00000    0.02568   -3.62154
 50 Ti    0.00000   -0.00183    2.99212
 51 O    -2.48640   -0.00240   -0.94115
 52 O     2.48640   -0.00240   -0.94115
 53 O    -0.00000    0.01695    1.30178
 54 O    -0.00000    0.00056   -1.51097
 55 Ti   -0.00000    0.01391    1.93945
 56 Ti    0.00000   -0.19289   -1.57701
 57 O    -0.83407   -0.02677    0.12933
 58 O     0.83407   -0.02677    0.12933
 59 O    -0.00000    0.07166   -0.72179
 60 O     0.00000   -0.05533    0.25665
 61 Ti   -0.00000    0.01560   -0.54476
 62 Ti   -0.00000    0.11134   -0.63173
 63 O    -0.00123    0.02346    0.16365
 64 O     0.00123    0.02346    0.16365
 65 O     0.00000   -0.14189    0.62440
 66 O     0.00000   -0.35265    0.65922
 67 Ti   -0.00000    0.33695   -0.90682
 68 Ti   -0.00000    2.47946   -1.12420
 69 O    -0.47718   -1.49737    1.07696
 70 O     0.47718   -1.49737    1.07696
 71 O     0.00000   -0.61069    0.42199
 72 N    -0.00000    2.86396    0.97674
 73 N    -0.00000    1.37832   -2.74564
 74 O     0.00000   -4.13553    1.70220

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                N                 
          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    0.543550   25.289565    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.717137   25.337106    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    2.978160   25.041933    ( 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  -1.99   +inf  -609.862163    3      1      
iter:   2  10:56:52  -2.66  -2.87  -609.929517    4      1      
iter:   3  10:58:37  -3.13  -2.98  -609.890481    3      1      
iter:   4  11:00:21  -3.45  -3.22  -609.882887    3      1      
iter:   5  11:02:07  -3.07  -3.33  -609.852022    4      1      
iter:   6  11:03:52  -3.78  -3.36  -609.869315    4      1      
iter:   7  11:05:37  -4.10  -3.65  -609.869122    3      1      
iter:   8  11:07:23  -4.14  -3.70  -609.865488    3      1      
iter:   9  11:09:08  -4.34  -3.86  -609.865016    3      1      
iter:  10  11:10:54  -4.80  -3.90  -609.863453    3      1      
iter:  11  11:12:39  -4.98  -4.03  -609.864660    3      1      
iter:  12  11:14:24  -5.45  -4.08  -609.864912    3      1      
iter:  13  11:16:10  -5.58  -4.21  -609.864442    2      1      
iter:  14  11:17:56  -5.71  -4.42  -609.864315    2      1      
iter:  15  11:19:42  -5.61  -4.54  -609.864715    2      1      
iter:  16  11:21:27  -6.20  -4.73  -609.864643    2      1      
iter:  17  11:23:13  -6.54  -4.77  -609.864744    2      1      
iter:  18  11:24:59  -6.90  -4.82  -609.864614    2      1      
iter:  19  11:26:38  -6.69  -4.97  -609.864573    2      1      
iter:  20  11:28:16  -7.09  -5.11  -609.864583    2      1      
iter:  21  11:29:53  -7.35  -5.15  -609.864649    2      1      
iter:  22  11:31:24  -7.43  -5.29  -609.864612    2      1      

Converged after 22 iterations.

Dipole moment: (-53.287310, -59.019260, 1.143129) |e|*Ang

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

Kinetic:       +643.437489
Potential:     -798.992063
External:        +0.000000
XC:            -484.930086
Entropy (-ST):   -0.384064
Local:          +30.812080
--------------------------
Free energy:   -610.056644
Extrapolated:  -609.864612

Fermi level: -5.47749

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.88395    0.21847
  0   297     -5.46369    0.10346
  0   298     -5.35104    0.04893
  0   299     -5.31962    0.03800

  1   296     -5.91143    0.43872
  1   297     -5.51256    0.26080
  1   298     -5.34389    0.09252
  1   299     -5.32919    0.08221



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25673
  1 Ti    0.00000   -0.04970   -3.65607
  2 Ti    0.00000   -0.00358    2.98601
  3 O    -2.48489    0.00354   -0.94098
  4 O     2.48489    0.00354   -0.94098
  5 O    -0.00000    0.00226    1.45215
  6 O    -0.00000    0.01296   -1.51082
  7 Ti   -0.00000    0.02168    1.96143
  8 Ti   -0.00000    0.00058   -1.44776
  9 O    -0.84895    0.06541    0.17816
 10 O     0.84895    0.06541    0.17816
 11 O     0.00000   -0.01227   -0.83803
 12 O     0.00000   -0.08008    0.12151
 13 Ti   -0.00000    0.46496   -0.00584
 14 Ti   -0.00000    0.05438   -0.60732
 15 O    -0.04093   -0.10438    0.06074
 16 O     0.04093   -0.10438    0.06074
 17 O     0.00000   -0.08380   -1.33487
 18 O    -0.00000    0.02788    0.73076
 19 Ti   -0.00000    0.27195   -0.81295
 20 Ru    0.00000   -0.89590    0.07569
 21 O     0.39214   -0.87143    0.20600
 22 O    -0.39214   -0.87143    0.20600
 23 O    -0.00000    0.25713    0.23245
 24 O     0.00000   -0.01041    2.24672
 25 Ti   -0.00000    0.02286   -3.67158
 26 Ti   -0.00000    0.00546    2.98649
 27 O    -2.48230   -0.00090   -0.93938
 28 O     2.48230   -0.00090   -0.93938
 29 O     0.00000   -0.00940    1.37781
 30 O     0.00000   -0.00869   -1.50565
 31 Ti    0.00000   -0.03600    1.96709
 32 Ti   -0.00000    0.18517   -1.69028
 33 O    -0.90231   -0.00988    0.22963
 34 O     0.90231   -0.00988    0.22963
 35 O     0.00000   -0.00642   -0.72737
 36 O    -0.00000    0.03599    0.23637
 37 Ti    0.00000   -0.45369    0.03286
 38 Ti    0.00000   -0.10693   -0.60681
 39 O    -0.10270    0.09210    0.04550
 40 O     0.10270    0.09210    0.04550
 41 O    -0.00000    0.14686    0.45927
 42 O    -0.00000    0.12367    0.58456
 43 Ti    0.00000   -0.49442   -0.90723
 44 Ti    0.00000   -0.98650   -2.61728
 45 O    -0.24295    2.11608    0.91403
 46 O     0.24295    2.11608    0.91403
 47 O    -0.00000    0.34712    0.85087
 48 O    -0.00000    0.00527    2.24150
 49 Ti   -0.00000    0.02569   -3.62198
 50 Ti    0.00000   -0.00184    2.99161
 51 O    -2.48664   -0.00240   -0.94156
 52 O     2.48664   -0.00240   -0.94156
 53 O    -0.00000    0.01695    1.30216
 54 O    -0.00000    0.00054   -1.51077
 55 Ti   -0.00000    0.01391    1.93967
 56 Ti    0.00000   -0.19290   -1.57673
 57 O    -0.83404   -0.02677    0.12941
 58 O     0.83404   -0.02677    0.12941
 59 O    -0.00000    0.07165   -0.72161
 60 O     0.00000   -0.05541    0.25685
 61 Ti   -0.00000    0.01584   -0.54503
 62 Ti   -0.00000    0.11154   -0.63237
 63 O    -0.00124    0.02345    0.16372
 64 O     0.00124    0.02345    0.16372
 65 O     0.00000   -0.14210    0.62407
 66 O     0.00000   -0.35289    0.65996
 67 Ti   -0.00000    0.33664   -0.90806
 68 Ti   -0.00000    2.48065   -1.12508
 69 O    -0.47682   -1.49715    1.07799
 70 O     0.47682   -1.49715    1.07799
 71 O     0.00000   -0.61118    0.42310
 72 N    -0.00000    3.86398    0.78628
 73 N    -0.00000    0.58356   -2.55353
 74 O     0.00000   -4.33754    1.67381

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                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             
          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    0.565772   25.297348    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.740264   25.314093    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.009869   25.017551    ( 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  11:42:10  -1.96   +inf  -609.865148    3      1      
iter:   2  11:43:54  -2.65  -3.14  -609.879617    3      1      
iter:   3  11:45:39  -3.00  -3.21  -609.865483    3      1      
iter:   4  11:47:24  -2.87  -3.35  -609.849309    3      1      
iter:   5  11:49:08  -3.40  -3.70  -609.848424    3      1      
iter:   6  11:50:51  -3.83  -3.79  -609.848120    3      1      
iter:   7  11:52:34  -3.63  -3.87  -609.848300    3      1      
iter:   8  11:54:17  -4.11  -3.94  -609.848680    3      1      
iter:   9  11:56:02  -4.62  -4.22  -609.848201    3      1      
iter:  10  11:57:45  -4.96  -4.35  -609.848437    2      1      
iter:  11  11:59:30  -5.25  -4.36  -609.848099    2      1      
iter:  12  12:01:15  -5.45  -4.49  -609.848345    2      1      
iter:  13  12:02:58  -5.69  -4.60  -609.848325    2      1      
iter:  14  12:04:43  -6.07  -4.78  -609.848372    1      1      
iter:  15  12:06:27  -6.48  -4.81  -609.848263    2      1      
iter:  16  12:08:12  -7.06  -4.88  -609.848268    2      1      
iter:  17  12:09:52  -6.66  -4.93  -609.848299    2      1      
iter:  18  12:11:29  -7.33  -5.19  -609.848288    2      1      
iter:  19  12:12:58  -7.64  -5.31  -609.848266    2      1      

Converged after 19 iterations.

Dipole moment: (-53.287274, -58.672046, 1.151931) |e|*Ang

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

Kinetic:       +642.883838
Potential:     -798.584228
External:        +0.000000
XC:            -484.771313
Entropy (-ST):   -0.383668
Local:          +30.815271
--------------------------
Free energy:   -610.040100
Extrapolated:  -609.848266

Fermi level: -5.46858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.87580    0.21850
  0   297     -5.45532    0.10376
  0   298     -5.34254    0.04909
  0   299     -5.30953    0.03763

  1   296     -5.90325    0.43876
  1   297     -5.50365    0.26080
  1   298     -5.33533    0.09277
  1   299     -5.31949    0.08168



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25683
  1 Ti    0.00000   -0.04972   -3.65641
  2 Ti    0.00000   -0.00358    2.98606
  3 O    -2.48491    0.00354   -0.94088
  4 O     2.48491    0.00354   -0.94088
  5 O    -0.00000    0.00227    1.45224
  6 O    -0.00000    0.01296   -1.51076
  7 Ti   -0.00000    0.02175    1.96129
  8 Ti   -0.00000    0.00058   -1.44796
  9 O    -0.84890    0.06541    0.17812
 10 O     0.84890    0.06541    0.17812
 11 O     0.00000   -0.01228   -0.83803
 12 O     0.00000   -0.08004    0.12140
 13 Ti   -0.00000    0.46586   -0.00525
 14 Ti   -0.00000    0.05467   -0.60770
 15 O    -0.04124   -0.10457    0.06072
 16 O     0.04124   -0.10457    0.06072
 17 O     0.00000   -0.08365   -1.33742
 18 O    -0.00000    0.02718    0.73181
 19 Ti   -0.00000    0.27257   -0.81769
 20 Ru    0.00000   -0.89014    0.07413
 21 O     0.39377   -0.87331    0.20734
 22 O    -0.39377   -0.87331    0.20734
 23 O    -0.00000    0.25556    0.23587
 24 O     0.00000   -0.01040    2.24678
 25 Ti   -0.00000    0.02288   -3.67193
 26 Ti   -0.00000    0.00545    2.98651
 27 O    -2.48232   -0.00090   -0.93929
 28 O     2.48232   -0.00090   -0.93929
 29 O     0.00000   -0.00940    1.37791
 30 O     0.00000   -0.00869   -1.50561
 31 Ti    0.00000   -0.03607    1.96699
 32 Ti   -0.00000    0.18508   -1.69058
 33 O    -0.90227   -0.00987    0.22959
 34 O     0.90227   -0.00987    0.22959
 35 O     0.00000   -0.00638   -0.72741
 36 O    -0.00000    0.03624    0.23635
 37 Ti    0.00000   -0.45473    0.03367
 38 Ti    0.00000   -0.10741   -0.60687
 39 O    -0.10301    0.09224    0.04550
 40 O     0.10301    0.09224    0.04550
 41 O    -0.00000    0.14727    0.45997
 42 O    -0.00000    0.12401    0.58525
 43 Ti    0.00000   -0.49159   -0.91016
 44 Ti    0.00000   -0.99930   -2.60399
 45 O    -0.24178    2.11536    0.90892
 46 O     0.24178    2.11536    0.90892
 47 O    -0.00000    0.34812    0.84941
 48 O    -0.00000    0.00526    2.24159
 49 Ti   -0.00000    0.02569   -3.62239
 50 Ti    0.00000   -0.00182    2.99164
 51 O    -2.48667   -0.00240   -0.94148
 52 O     2.48667   -0.00240   -0.94148
 53 O    -0.00000    0.01696    1.30227
 54 O    -0.00000    0.00055   -1.51072
 55 Ti   -0.00000    0.01392    1.93949
 56 Ti    0.00000   -0.19282   -1.57701
 57 O    -0.83398   -0.02676    0.12937
 58 O     0.83398   -0.02676    0.12937
 59 O    -0.00000    0.07163   -0.72156
 60 O     0.00000   -0.05565    0.25669
 61 Ti   -0.00000    0.01571   -0.54499
 62 Ti   -0.00000    0.11180   -0.63305
 63 O    -0.00124    0.02350    0.16385
 64 O     0.00124    0.02350    0.16385
 65 O     0.00000   -0.14235    0.62450
 66 O     0.00000   -0.35297    0.66088
 67 Ti   -0.00000    0.33304   -0.91108
 68 Ti   -0.00000    2.48101   -1.12894
 69 O    -0.47615   -1.49688    1.07699
 70 O     0.47615   -1.49688    1.07699
 71 O     0.00000   -0.60993    0.42592
 72 N    -0.00000    3.97194    0.65923
 73 N    -0.00000    0.74575   -2.37827
 74 O     0.00000   -4.58294    1.59422

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                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             
          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    0.587733   25.304255    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.764097   25.292654    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.041065   24.992514    ( 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  -1.98   +inf  -609.834284    3      1      
iter:   2  12:33:08  -2.68  -3.08  -609.853258    3      1      
iter:   3  12:34:51  -3.09  -3.16  -609.836283    3      1      
iter:   4  12:36:33  -2.95  -3.33  -609.820570    3      1      
iter:   5  12:38:16  -3.18  -3.70  -609.820035    3      1      
iter:   6  12:40:00  -3.97  -3.77  -609.821177    2      1      
iter:   7  12:41:43  -3.75  -3.90  -609.820204    3      1      
iter:   8  12:43:27  -4.00  -3.96  -609.820033    3      1      
iter:   9  12:45:09  -4.63  -4.13  -609.819731    3      1      
iter:  10  12:46:53  -5.03  -4.22  -609.820300    2      1      
iter:  11  12:48:36  -5.43  -4.28  -609.820260    2      1      
iter:  12  12:50:21  -5.66  -4.34  -609.820254    3      1      
iter:  13  12:52:03  -5.66  -4.49  -609.820139    2      1      
iter:  14  12:53:47  -5.87  -4.70  -609.820153    2      1      
iter:  15  12:55:31  -6.43  -4.74  -609.820174    2      1      
iter:  16  12:57:08  -6.31  -4.76  -609.820324    2      1      
iter:  17  12:58:43  -6.85  -4.88  -609.820186    2      1      
iter:  18  13:00:20  -7.21  -5.07  -609.820194    2      1      
iter:  19  13:01:49  -7.59  -5.16  -609.820181    2      1      

Converged after 19 iterations.

Dipole moment: (-53.287199, -58.353188, 1.159700) |e|*Ang

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

Kinetic:       +642.222520
Potential:     -798.088663
External:        +0.000000
XC:            -484.581711
Entropy (-ST):   -0.383426
Local:          +30.819386
--------------------------
Free energy:   -610.011894
Extrapolated:  -609.820181

Fermi level: -5.46083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.86854    0.21852
  0   297     -5.44803    0.10401
  0   298     -5.33513    0.04922
  0   299     -5.30087    0.03734

  1   296     -5.89601    0.43879
  1   297     -5.49582    0.26071
  1   298     -5.32786    0.09298
  1   299     -5.31116    0.08130



Forces in eV/Ang:
  0 O    -0.00000    0.00622    2.25746
  1 Ti    0.00000   -0.04972   -3.65552
  2 Ti    0.00000   -0.00357    2.98698
  3 O    -2.48512    0.00354   -0.94087
  4 O     2.48512    0.00354   -0.94087
  5 O    -0.00000    0.00228    1.45209
  6 O    -0.00000    0.01296   -1.51078
  7 Ti   -0.00000    0.02169    1.96060
  8 Ti   -0.00000    0.00060   -1.44870
  9 O    -0.84888    0.06543    0.17801
 10 O     0.84888    0.06543    0.17801
 11 O     0.00000   -0.01228   -0.83790
 12 O     0.00000   -0.07998    0.12137
 13 Ti   -0.00000    0.46588   -0.00547
 14 Ti   -0.00000    0.05448   -0.60840
 15 O    -0.04151   -0.10468    0.06081
 16 O     0.04151   -0.10468    0.06081
 17 O     0.00000   -0.08350   -1.33913
 18 O    -0.00000    0.02665    0.73281
 19 Ti   -0.00000    0.27204   -0.82275
 20 Ru    0.00000   -0.88640    0.07269
 21 O     0.39487   -0.87475    0.20777
 22 O    -0.39487   -0.87475    0.20777
 23 O    -0.00000    0.25471    0.23653
 24 O     0.00000   -0.01041    2.24742
 25 Ti   -0.00000    0.02288   -3.67102
 26 Ti   -0.00000    0.00545    2.98744
 27 O    -2.48254   -0.00090   -0.93927
 28 O     2.48254   -0.00090   -0.93927
 29 O     0.00000   -0.00941    1.37772
 30 O     0.00000   -0.00871   -1.50563
 31 Ti    0.00000   -0.03596    1.96630
 32 Ti   -0.00000    0.18519   -1.69116
 33 O    -0.90226   -0.00990    0.22949
 34 O     0.90226   -0.00990    0.22949
 35 O     0.00000   -0.00640   -0.72724
 36 O    -0.00000    0.03623    0.23655
 37 Ti    0.00000   -0.45500    0.03314
 38 Ti    0.00000   -0.10727   -0.60766
 39 O    -0.10323    0.09235    0.04547
 40 O     0.10323    0.09235    0.04547
 41 O    -0.00000    0.14760    0.46002
 42 O    -0.00000    0.12423    0.58583
 43 Ti    0.00000   -0.48927   -0.91302
 44 Ti    0.00000   -1.01172   -2.59109
 45 O    -0.24017    2.11478    0.90332
 46 O     0.24017    2.11478    0.90332
 47 O    -0.00000    0.34907    0.84719
 48 O    -0.00000    0.00527    2.24223
 49 Ti   -0.00000    0.02569   -3.62145
 50 Ti    0.00000   -0.00183    2.99256
 51 O    -2.48689   -0.00240   -0.94146
 52 O     2.48689   -0.00240   -0.94146
 53 O    -0.00000    0.01697    1.30206
 54 O    -0.00000    0.00057   -1.51074
 55 Ti   -0.00000    0.01387    1.93893
 56 Ti    0.00000   -0.19297   -1.57755
 57 O    -0.83399   -0.02676    0.12930
 58 O     0.83399   -0.02676    0.12930
 59 O    -0.00000    0.07165   -0.72145
 60 O     0.00000   -0.05570    0.25681
 61 Ti   -0.00000    0.01587   -0.54559
 62 Ti   -0.00000    0.11189   -0.63371
 63 O    -0.00131    0.02350    0.16396
 64 O     0.00131    0.02350    0.16396
 65 O     0.00000   -0.14250    0.62493
 66 O     0.00000   -0.35303    0.66207
 67 Ti   -0.00000    0.33118   -0.91396
 68 Ti   -0.00000    2.48126   -1.13258
 69 O    -0.47579   -1.49689    1.07617
 70 O     0.47579   -1.49689    1.07617
 71 O     0.00000   -0.60932    0.42698
 72 N    -0.00000    4.16893    0.47092
 73 N    -0.00000    0.78779   -2.21124
 74 O     0.00000   -4.88383    1.62820

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                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             
          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    0.609643   25.310874    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.787855   25.271555    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.072268   24.967487    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:09:19  -2.05   +inf  -609.800526    3      1      
iter:   2  13:11:05  -2.77  -3.03  -609.820242    4      1      
iter:   3  13:12:49  -3.19  -3.13  -609.798861    3      1      
iter:   4  13:14:33  -2.99  -3.30  -609.784484    3      1      
iter:   5  13:16:17  -3.38  -3.71  -609.784568    3      1      
iter:   6  13:18:00  -3.98  -3.77  -609.786462    3      1      
iter:   7  13:19:43  -3.84  -3.86  -609.784650    3      1      
iter:   8  13:21:25  -4.28  -3.98  -609.784201    3      1      
iter:   9  13:23:10  -4.78  -4.11  -609.784483    3      1      
iter:  10  13:24:53  -5.21  -4.22  -609.784827    2      1      
iter:  11  13:26:37  -5.38  -4.24  -609.784919    3      1      
iter:  12  13:28:20  -5.53  -4.46  -609.784883    2      1      
iter:  13  13:30:03  -5.97  -4.60  -609.784500    2      1      
iter:  14  13:31:46  -6.29  -4.71  -609.784543    2      1      
iter:  15  13:33:30  -6.42  -4.82  -609.784670    2      1      
iter:  16  13:35:14  -6.79  -4.93  -609.784731    2      1      
iter:  17  13:36:57  -6.89  -4.99  -609.784623    2      1      
iter:  18  13:38:40  -7.31  -5.18  -609.784635    2      1      
iter:  19  13:40:09  -7.38  -5.24  -609.784630    2      1      
iter:  20  13:41:38  -7.64  -5.41  -609.784636    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287234, -58.059217, 1.166743) |e|*Ang

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

Kinetic:       +641.430604
Potential:     -797.473923
External:        +0.000000
XC:            -484.370043
Entropy (-ST):   -0.383165
Local:          +30.820309
--------------------------
Free energy:   -609.976218
Extrapolated:  -609.784636

Fermi level: -5.45386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.86215    0.21854
  0   297     -5.44152    0.10426
  0   298     -5.32848    0.04934
  0   299     -5.29302    0.03707

  1   296     -5.88959    0.43882
  1   297     -5.48878    0.26063
  1   298     -5.32116    0.09318
  1   299     -5.30359    0.08090



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25661
  1 Ti    0.00000   -0.04974   -3.65630
  2 Ti    0.00000   -0.00358    2.98672
  3 O    -2.48517    0.00355   -0.94095
  4 O     2.48517    0.00355   -0.94095
  5 O    -0.00000    0.00227    1.45230
  6 O    -0.00000    0.01296   -1.51082
  7 Ti   -0.00000    0.02165    1.96098
  8 Ti   -0.00000    0.00053   -1.44839
  9 O    -0.84887    0.06543    0.17812
 10 O     0.84887    0.06543    0.17812
 11 O     0.00000   -0.01229   -0.83780
 12 O     0.00000   -0.07992    0.12156
 13 Ti   -0.00000    0.46626   -0.00501
 14 Ti   -0.00000    0.05458   -0.60846
 15 O    -0.04161   -0.10482    0.06081
 16 O     0.04161   -0.10482    0.06081
 17 O     0.00000   -0.08316   -1.34151
 18 O    -0.00000    0.02618    0.73343
 19 Ti   -0.00000    0.27236   -0.82397
 20 Ru    0.00000   -0.88214    0.07373
 21 O     0.39547   -0.87614    0.21096
 22 O    -0.39547   -0.87614    0.21096
 23 O    -0.00000    0.25340    0.24138
 24 O     0.00000   -0.01041    2.24658
 25 Ti   -0.00000    0.02291   -3.67182
 26 Ti   -0.00000    0.00547    2.98720
 27 O    -2.48259   -0.00090   -0.93936
 28 O     2.48259   -0.00090   -0.93936
 29 O     0.00000   -0.00941    1.37797
 30 O     0.00000   -0.00872   -1.50569
 31 Ti    0.00000   -0.03596    1.96661
 32 Ti   -0.00000    0.18522   -1.69093
 33 O    -0.90225   -0.00989    0.22958
 34 O     0.90225   -0.00989    0.22958
 35 O     0.00000   -0.00637   -0.72721
 36 O    -0.00000    0.03633    0.23672
 37 Ti    0.00000   -0.45571    0.03367
 38 Ti    0.00000   -0.10752   -0.60758
 39 O    -0.10335    0.09239    0.04548
 40 O     0.10335    0.09239    0.04548
 41 O    -0.00000    0.14786    0.46055
 42 O    -0.00000    0.12453    0.58626
 43 Ti    0.00000   -0.48665   -0.91288
 44 Ti    0.00000   -1.02398   -2.57219
 45 O    -0.23884    2.11349    0.89928
 46 O     0.23884    2.11349    0.89928
 47 O    -0.00000    0.34965    0.84855
 48 O    -0.00000    0.00527    2.24138
 49 Ti   -0.00000    0.02569   -3.62223
 50 Ti    0.00000   -0.00184    2.99233
 51 O    -2.48694   -0.00240   -0.94154
 52 O     2.48694   -0.00240   -0.94154
 53 O    -0.00000    0.01697    1.30230
 54 O    -0.00000    0.00057   -1.51079
 55 Ti   -0.00000    0.01391    1.93926
 56 Ti    0.00000   -0.19294   -1.57729
 57 O    -0.83398   -0.02677    0.12937
 58 O     0.83398   -0.02677    0.12937
 59 O    -0.00000    0.07163   -0.72130
 60 O     0.00000   -0.05577    0.25697
 61 Ti   -0.00000    0.01605   -0.54562
 62 Ti   -0.00000    0.11205   -0.63405
 63 O    -0.00124    0.02361    0.16398
 64 O     0.00124    0.02361    0.16398
 65 O     0.00000   -0.14264    0.62488
 66 O     0.00000   -0.35312    0.66272
 67 Ti   -0.00000    0.32785   -0.91391
 68 Ti   -0.00000    2.48163   -1.13267
 69 O    -0.47589   -1.49637    1.07718
 70 O     0.47589   -1.49637    1.07718
 71 O     0.00000   -0.60791    0.43101
 72 N    -0.00000    4.46592    0.29500
 73 N    -0.00000    0.77477   -1.97885
 74 O     0.00000   -5.11624    1.61569

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                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             
          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    0.633062   25.317432    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.811624   25.250990    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.103340   24.942297    ( 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  13:55:43  -2.08   +inf  -609.770243    3      1      
iter:   2  13:57:28  -2.84  -3.05  -609.780921    3      1      
iter:   3  13:59:13  -3.20  -3.15  -609.759049    3      1      
iter:   4  14:00:59  -2.98  -3.27  -609.749018    3      1      
iter:   5  14:02:44  -3.70  -3.76  -609.748525    3      1      
iter:   6  14:04:30  -3.87  -3.84  -609.748127    3      1      
iter:   7  14:06:15  -3.95  -3.95  -609.748395    3      1      
iter:   8  14:08:00  -4.42  -4.02  -609.748679    2      1      
iter:   9  14:09:44  -4.87  -4.15  -609.748113    2      1      
iter:  10  14:11:29  -5.26  -4.29  -609.748411    2      1      
iter:  11  14:13:14  -5.54  -4.30  -609.748029    2      1      
iter:  12  14:14:59  -5.55  -4.46  -609.748157    3      1      
iter:  13  14:16:43  -5.98  -4.62  -609.748179    2      1      
iter:  14  14:18:28  -6.25  -4.81  -609.748186    2      1      
iter:  15  14:20:13  -6.65  -4.82  -609.748133    2      1      
iter:  16  14:21:54  -6.83  -4.93  -609.748221    2      1      
iter:  17  14:23:35  -6.73  -4.95  -609.748156    2      1      
iter:  18  14:25:14  -7.19  -5.18  -609.748157    2      1      
iter:  19  14:26:51  -7.02  -5.23  -609.748138    2      1      
iter:  20  14:28:28  -7.67  -5.52  -609.748150    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287220, -57.771839, 1.174914) |e|*Ang

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

Kinetic:       +640.795923
Potential:     -796.980244
External:        +0.000000
XC:            -484.189316
Entropy (-ST):   -0.382911
Local:          +30.816943
--------------------------
Free energy:   -609.939605
Extrapolated:  -609.748150

Fermi level: -5.44575

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.85468    0.21856
  0   297     -5.43388    0.10453
  0   298     -5.32065    0.04945
  0   299     -5.28402    0.03680

  1   296     -5.88212    0.43886
  1   297     -5.48056    0.26052
  1   298     -5.31327    0.09335
  1   299     -5.29497    0.08057



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25665
  1 Ti    0.00000   -0.04975   -3.65606
  2 Ti    0.00000   -0.00358    2.98710
  3 O    -2.48516    0.00355   -0.94087
  4 O     2.48516    0.00355   -0.94087
  5 O    -0.00000    0.00227    1.45227
  6 O    -0.00000    0.01296   -1.51085
  7 Ti   -0.00000    0.02170    1.96103
  8 Ti   -0.00000    0.00053   -1.44831
  9 O    -0.84884    0.06543    0.17817
 10 O     0.84884    0.06543    0.17817
 11 O     0.00000   -0.01230   -0.83777
 12 O     0.00000   -0.07984    0.12163
 13 Ti   -0.00000    0.46679   -0.00480
 14 Ti   -0.00000    0.05481   -0.60890
 15 O    -0.04176   -0.10491    0.06078
 16 O     0.04176   -0.10491    0.06078
 17 O     0.00000   -0.08299   -1.34325
 18 O    -0.00000    0.02562    0.73399
 19 Ti   -0.00000    0.27252   -0.82691
 20 Ru    0.00000   -0.87744    0.07215
 21 O     0.39634   -0.87747    0.21297
 22 O    -0.39634   -0.87747    0.21297
 23 O    -0.00000    0.25212    0.24478
 24 O     0.00000   -0.01041    2.24663
 25 Ti   -0.00000    0.02291   -3.67160
 26 Ti   -0.00000    0.00546    2.98757
 27 O    -2.48257   -0.00091   -0.93928
 28 O     2.48257   -0.00091   -0.93928
 29 O     0.00000   -0.00941    1.37796
 30 O     0.00000   -0.00872   -1.50571
 31 Ti    0.00000   -0.03600    1.96671
 32 Ti   -0.00000    0.18517   -1.69091
 33 O    -0.90222   -0.00989    0.22963
 34 O     0.90222   -0.00989    0.22963
 35 O     0.00000   -0.00634   -0.72720
 36 O    -0.00000    0.03643    0.23676
 37 Ti    0.00000   -0.45644    0.03393
 38 Ti    0.00000   -0.10785   -0.60784
 39 O    -0.10351    0.09243    0.04545
 40 O     0.10351    0.09243    0.04545
 41 O    -0.00000    0.14810    0.46072
 42 O    -0.00000    0.12486    0.58652
 43 Ti    0.00000   -0.48392   -0.91433
 44 Ti    0.00000   -1.03811   -2.55272
 45 O    -0.23754    2.11209    0.89405
 46 O     0.23754    2.11209    0.89405
 47 O    -0.00000    0.35036    0.84778
 48 O    -0.00000    0.00527    2.24143
 49 Ti   -0.00000    0.02570   -3.62203
 50 Ti    0.00000   -0.00183    2.99270
 51 O    -2.48693   -0.00240   -0.94147
 52 O     2.48693   -0.00240   -0.94147
 53 O    -0.00000    0.01698    1.30229
 54 O    -0.00000    0.00057   -1.51082
 55 Ti   -0.00000    0.01391    1.93931
 56 Ti    0.00000   -0.19289   -1.57728
 57 O    -0.83394   -0.02676    0.12942
 58 O     0.83394   -0.02676    0.12942
 59 O    -0.00000    0.07162   -0.72126
 60 O     0.00000   -0.05587    0.25699
 61 Ti   -0.00000    0.01608   -0.54594
 62 Ti   -0.00000    0.11217   -0.63478
 63 O    -0.00127    0.02368    0.16396
 64 O     0.00127    0.02368    0.16396
 65 O     0.00000   -0.14268    0.62490
 66 O     0.00000   -0.35312    0.66332
 67 Ti   -0.00000    0.32467   -0.91522
 68 Ti   -0.00000    2.48182   -1.13441
 69 O    -0.47570   -1.49593    1.07699
 70 O     0.47570   -1.49593    1.07699
 71 O     0.00000   -0.60664    0.43379
 72 N    -0.00000    4.66726    0.11506
 73 N    -0.00000    0.87156   -1.83057
 74 O     0.00000   -5.29838    1.62242

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                N                 
          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    0.657231   25.323768    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.836778   25.230186    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.134401   24.917094    ( 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  14:43:59  -2.07   +inf  -609.729634    3      1      
iter:   2  14:45:46  -2.84  -3.06  -609.741448    3      1      
iter:   3  14:47:31  -3.20  -3.17  -609.720817    3      1      
iter:   4  14:49:16  -3.01  -3.28  -609.712507    3      1      
iter:   5  14:51:01  -3.67  -3.77  -609.711932    3      1      
iter:   6  14:52:45  -3.87  -3.85  -609.711709    3      1      
iter:   7  14:54:29  -3.99  -3.98  -609.711966    3      1      
iter:   8  14:56:12  -4.45  -4.02  -609.712136    2      1      
iter:   9  14:57:56  -4.90  -4.16  -609.711758    2      1      
iter:  10  14:59:39  -5.27  -4.28  -609.711980    3      1      
iter:  11  15:01:23  -5.57  -4.31  -609.711534    2      1      
iter:  12  15:03:06  -5.57  -4.48  -609.711738    3      1      
iter:  13  15:04:50  -6.03  -4.64  -609.711786    2      1      
iter:  14  15:06:34  -6.46  -4.74  -609.711762    2      1      
iter:  15  15:08:17  -6.63  -4.76  -609.711740    2      1      
iter:  16  15:10:01  -6.72  -4.84  -609.711740    2      1      
iter:  17  15:11:43  -6.84  -4.97  -609.711726    2      1      
iter:  18  15:13:23  -7.04  -5.03  -609.711763    2      1      
iter:  19  15:15:04  -7.22  -5.06  -609.711695    2      1      
iter:  20  15:16:46  -7.25  -5.13  -609.711716    2      1      
iter:  21  15:18:22  -7.49  -5.23  -609.711715    2      1      

Converged after 21 iterations.

Dipole moment: (-53.287180, -57.498514, 1.183097) |e|*Ang

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

Kinetic:       +640.118227
Potential:     -796.443864
External:        +0.000000
XC:            -484.003790
Entropy (-ST):   -0.382651
Local:          +30.809038
--------------------------
Free energy:   -609.903041
Extrapolated:  -609.711715

Fermi level: -5.43754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.84714    0.21859
  0   297     -5.42616    0.10480
  0   298     -5.31276    0.04957
  0   299     -5.27487    0.03650

  1   296     -5.87456    0.43889
  1   297     -5.47224    0.26040
  1   298     -5.30533    0.09354
  1   299     -5.28622    0.08021



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25637
  1 Ti    0.00000   -0.04976   -3.65667
  2 Ti    0.00000   -0.00357    2.98703
  3 O    -2.48535    0.00355   -0.94114
  4 O     2.48535    0.00355   -0.94114
  5 O    -0.00000    0.00228    1.45203
  6 O    -0.00000    0.01297   -1.51100
  7 Ti   -0.00000    0.02166    1.96095
  8 Ti   -0.00000    0.00055   -1.44828
  9 O    -0.84882    0.06543    0.17808
 10 O     0.84882    0.06543    0.17808
 11 O     0.00000   -0.01229   -0.83780
 12 O     0.00000   -0.07972    0.12154
 13 Ti   -0.00000    0.46716   -0.00434
 14 Ti   -0.00000    0.05469   -0.60918
 15 O    -0.04200   -0.10503    0.06092
 16 O     0.04200   -0.10503    0.06092
 17 O     0.00000   -0.08280   -1.34520
 18 O    -0.00000    0.02505    0.73507
 19 Ti   -0.00000    0.27177   -0.82894
 20 Ru    0.00000   -0.87500    0.07126
 21 O     0.39710   -0.87865    0.21468
 22 O    -0.39710   -0.87865    0.21468
 23 O    -0.00000    0.25127    0.24823
 24 O     0.00000   -0.01041    2.24636
 25 Ti   -0.00000    0.02293   -3.67219
 26 Ti   -0.00000    0.00547    2.98752
 27 O    -2.48277   -0.00091   -0.93955
 28 O     2.48277   -0.00091   -0.93955
 29 O     0.00000   -0.00941    1.37777
 30 O     0.00000   -0.00872   -1.50586
 31 Ti    0.00000   -0.03591    1.96663
 32 Ti   -0.00000    0.18523   -1.69083
 33 O    -0.90221   -0.00986    0.22955
 34 O     0.90221   -0.00986    0.22955
 35 O     0.00000   -0.00632   -0.72723
 36 O    -0.00000    0.03660    0.23670
 37 Ti    0.00000   -0.45718    0.03402
 38 Ti    0.00000   -0.10788   -0.60828
 39 O    -0.10372    0.09254    0.04545
 40 O     0.10372    0.09254    0.04545
 41 O    -0.00000    0.14852    0.46080
 42 O    -0.00000    0.12506    0.58702
 43 Ti    0.00000   -0.48180   -0.91523
 44 Ti    0.00000   -1.05149   -2.53319
 45 O    -0.23576    2.11078    0.88916
 46 O     0.23576    2.11078    0.88916
 47 O    -0.00000    0.35084    0.84728
 48 O    -0.00000    0.00527    2.24116
 49 Ti   -0.00000    0.02569   -3.62261
 50 Ti    0.00000   -0.00184    2.99264
 51 O    -2.48712   -0.00240   -0.94173
 52 O     2.48712   -0.00240   -0.94173
 53 O    -0.00000    0.01698    1.30207
 54 O    -0.00000    0.00056   -1.51097
 55 Ti   -0.00000    0.01385    1.93928
 56 Ti    0.00000   -0.19298   -1.57717
 57 O    -0.83394   -0.02677    0.12936
 58 O     0.83394   -0.02677    0.12936
 59 O    -0.00000    0.07159   -0.72128
 60 O     0.00000   -0.05614    0.25691
 61 Ti   -0.00000    0.01634   -0.54609
 62 Ti   -0.00000    0.11235   -0.63515
 63 O    -0.00128    0.02370    0.16407
 64 O     0.00128    0.02370    0.16407
 65 O     0.00000   -0.14281    0.62518
 66 O     0.00000   -0.35308    0.66453
 67 Ti   -0.00000    0.32323   -0.91570
 68 Ti   -0.00000    2.48237   -1.13542
 69 O    -0.47549   -1.49556    1.07689
 70 O     0.47549   -1.49556    1.07689
 71 O     0.00000   -0.60591    0.43650
 72 N    -0.00000    5.00136   -0.08481
 73 N    -0.00000    0.64076   -1.62118
 74 O     0.00000   -5.42703    1.63739

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                N                 
          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    0.683413   25.329411    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.860250   25.209703    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.165737   24.892233    ( 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  15:25:10  -2.09   +inf  -609.710473    3      1      
iter:   2  15:26:56  -2.86  -3.12  -609.708305    3      1      
iter:   3  15:28:42  -3.06  -3.22  -609.687196    3      1      
iter:   4  15:30:28  -2.94  -3.23  -609.681020    3      1      
iter:   5  15:32:11  -3.78  -3.76  -609.679000    3      1      
iter:   6  15:33:53  -3.85  -3.92  -609.677124    3      1      
iter:   7  15:35:35  -3.95  -4.00  -609.679145    3      1      
iter:   8  15:37:17  -4.65  -4.10  -609.679340    2      1      
iter:   9  15:39:00  -5.00  -4.13  -609.678593    2      1      
iter:  10  15:40:44  -5.30  -4.24  -609.679066    3      1      
iter:  11  15:42:27  -5.42  -4.40  -609.678918    2      1      
iter:  12  15:44:10  -5.73  -4.45  -609.678599    2      1      
iter:  13  15:45:53  -6.09  -4.62  -609.678574    2      1      
iter:  14  15:47:36  -6.40  -4.74  -609.678709    2      1      
iter:  15  15:49:18  -6.39  -4.80  -609.678826    2      1      
iter:  16  15:51:01  -6.62  -4.95  -609.678646    2      1      
iter:  17  15:52:42  -6.75  -5.02  -609.678691    2      1      
iter:  18  15:54:18  -6.95  -5.08  -609.678629    2      1      
iter:  19  15:55:54  -7.10  -5.26  -609.678692    2      1      
iter:  20  15:57:22  -7.40  -5.52  -609.678685    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287158, -57.234936, 1.193745) |e|*Ang

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

Kinetic:       +639.747433
Potential:     -796.157946
External:        +0.000000
XC:            -483.878503
Entropy (-ST):   -0.382321
Local:          +30.801491
--------------------------
Free energy:   -609.869845
Extrapolated:  -609.678685

Fermi level: -5.42683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.83729    0.21862
  0   297     -5.41600    0.10510
  0   298     -5.30238    0.04970
  0   299     -5.26301    0.03616

  1   296     -5.86471    0.43894
  1   297     -5.46139    0.26024
  1   298     -5.29489    0.09374
  1   299     -5.27497    0.07985



Forces in eV/Ang:
  0 O    -0.00000    0.00622    2.25667
  1 Ti    0.00000   -0.04978   -3.65606
  2 Ti    0.00000   -0.00359    2.98773
  3 O    -2.48537    0.00355   -0.94082
  4 O     2.48537    0.00355   -0.94082
  5 O    -0.00000    0.00228    1.45233
  6 O    -0.00000    0.01295   -1.51088
  7 Ti   -0.00000    0.02167    1.96097
  8 Ti   -0.00000    0.00051   -1.44851
  9 O    -0.84882    0.06544    0.17811
 10 O     0.84882    0.06544    0.17811
 11 O     0.00000   -0.01233   -0.83773
 12 O     0.00000   -0.07972    0.12161
 13 Ti   -0.00000    0.46761   -0.00407
 14 Ti   -0.00000    0.05492   -0.60939
 15 O    -0.04214   -0.10517    0.06083
 16 O     0.04214   -0.10517    0.06083
 17 O     0.00000   -0.08244   -1.34698
 18 O    -0.00000    0.02441    0.73552
 19 Ti   -0.00000    0.27200   -0.83416
 20 Ru    0.00000   -0.86905    0.06856
 21 O     0.39827   -0.88012    0.21605
 22 O    -0.39827   -0.88012    0.21605
 23 O    -0.00000    0.24995    0.25127
 24 O     0.00000   -0.01040    2.24666
 25 Ti   -0.00000    0.02293   -3.67159
 26 Ti   -0.00000    0.00548    2.98821
 27 O    -2.48278   -0.00091   -0.93923
 28 O     2.48278   -0.00091   -0.93923
 29 O     0.00000   -0.00941    1.37805
 30 O     0.00000   -0.00872   -1.50575
 31 Ti    0.00000   -0.03595    1.96666
 32 Ti   -0.00000    0.18521   -1.69111
 33 O    -0.90221   -0.00988    0.22957
 34 O     0.90221   -0.00988    0.22957
 35 O     0.00000   -0.00630   -0.72719
 36 O    -0.00000    0.03664    0.23685
 37 Ti    0.00000   -0.45774    0.03459
 38 Ti    0.00000   -0.10823   -0.60819
 39 O    -0.10387    0.09259    0.04541
 40 O     0.10387    0.09259    0.04541
 41 O    -0.00000    0.14877    0.46102
 42 O    -0.00000    0.12539    0.58726
 43 Ti    0.00000   -0.47801   -0.91833
 44 Ti    0.00000   -1.06803   -2.51309
 45 O    -0.23431    2.10939    0.88261
 46 O     0.23431    2.10939    0.88261
 47 O    -0.00000    0.35168    0.84546
 48 O    -0.00000    0.00527    2.24146
 49 Ti   -0.00000    0.02570   -3.62203
 50 Ti    0.00000   -0.00184    2.99334
 51 O    -2.48714   -0.00240   -0.94142
 52 O     2.48714   -0.00240   -0.94142
 53 O    -0.00000    0.01699    1.30235
 54 O    -0.00000    0.00058   -1.51086
 55 Ti   -0.00000    0.01388    1.93928
 56 Ti    0.00000   -0.19294   -1.57743
 57 O    -0.83393   -0.02676    0.12936
 58 O     0.83393   -0.02676    0.12936
 59 O    -0.00000    0.07161   -0.72118
 60 O     0.00000   -0.05610    0.25698
 61 Ti   -0.00000    0.01623   -0.54608
 62 Ti   -0.00000    0.11249   -0.63570
 63 O    -0.00126    0.02379    0.16408
 64 O     0.00126    0.02379    0.16408
 65 O     0.00000   -0.14293    0.62524
 66 O     0.00000   -0.35313    0.66493
 67 Ti   -0.00000    0.31903   -0.91840
 68 Ti   -0.00000    2.48223   -1.13856
 69 O    -0.47529   -1.49534    1.07574
 70 O     0.47529   -1.49534    1.07574
 71 O     0.00000   -0.60443    0.43844
 72 N    -0.00000    5.05817   -0.22170
 73 N    -0.00000    0.78462   -1.41751
 74 O     0.00000   -5.60921    1.56052

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                N                 
          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    0.709581   25.335532    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.885099   25.189405    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.196423   24.866574    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:01:36  -2.11   +inf  -609.663467    3      1      
iter:   2  16:03:21  -2.88  -3.11  -609.667765    3      1      
iter:   3  16:05:05  -3.17  -3.22  -609.648765    2      1      
iter:   4  16:06:48  -3.01  -3.27  -609.643048    3      1      
iter:   5  16:08:32  -3.81  -3.78  -609.641589    3      1      
iter:   6  16:10:16  -3.90  -3.91  -609.639942    3      1      
iter:   7  16:11:59  -4.05  -4.00  -609.641724    3      1      
iter:   8  16:13:43  -4.64  -4.09  -609.642207    3      1      
iter:   9  16:15:26  -4.98  -4.15  -609.641365    2      1      
iter:  10  16:17:10  -5.28  -4.33  -609.641775    2      1      
iter:  11  16:18:54  -5.54  -4.36  -609.641199    2      1      
iter:  12  16:20:38  -5.76  -4.59  -609.641250    2      1      
iter:  13  16:22:22  -6.06  -4.68  -609.641449    3      1      
iter:  14  16:24:07  -6.22  -4.78  -609.641448    2      1      
iter:  15  16:25:51  -6.49  -4.88  -609.641369    2      1      
iter:  16  16:27:34  -6.66  -5.02  -609.641359    2      1      
iter:  17  16:29:11  -7.02  -5.13  -609.641326    2      1      
iter:  18  16:30:47  -7.15  -5.18  -609.641367    2      1      
iter:  19  16:32:24  -7.41  -5.40  -609.641353    2      1      

Converged after 19 iterations.

Dipole moment: (-53.287124, -56.993509, 1.203617) |e|*Ang

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

Kinetic:       +639.245579
Potential:     -795.772004
External:        +0.000000
XC:            -483.727530
Entropy (-ST):   -0.382118
Local:          +30.803661
--------------------------
Free energy:   -609.832412
Extrapolated:  -609.641353

Fermi level: -5.41713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.82815    0.21864
  0   297     -5.40684    0.10540
  0   298     -5.29295    0.04981
  0   299     -5.25230    0.03585

  1   296     -5.85555    0.43897
  1   297     -5.45152    0.26007
  1   298     -5.28541    0.09391
  1   299     -5.26486    0.07959



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25653
  1 Ti    0.00000   -0.04979   -3.65617
  2 Ti    0.00000   -0.00359    2.98808
  3 O    -2.48548    0.00355   -0.94100
  4 O     2.48548    0.00355   -0.94100
  5 O    -0.00000    0.00228    1.45230
  6 O    -0.00000    0.01295   -1.51095
  7 Ti   -0.00000    0.02169    1.96104
  8 Ti   -0.00000    0.00053   -1.44825
  9 O    -0.84878    0.06544    0.17816
 10 O     0.84878    0.06544    0.17816
 11 O     0.00000   -0.01231   -0.83767
 12 O     0.00000   -0.07965    0.12164
 13 Ti   -0.00000    0.46812   -0.00377
 14 Ti   -0.00000    0.05506   -0.60997
 15 O    -0.04234   -0.10524    0.06080
 16 O     0.04234   -0.10524    0.06080
 17 O     0.00000   -0.08220   -1.34857
 18 O    -0.00000    0.02384    0.73626
 19 Ti   -0.00000    0.27153   -0.83760
 20 Ru    0.00000   -0.86520    0.06478
 21 O     0.39928   -0.88120    0.21782
 22 O    -0.39928   -0.88120    0.21782
 23 O    -0.00000    0.24906    0.25450
 24 O     0.00000   -0.01041    2.24651
 25 Ti   -0.00000    0.02295   -3.67170
 26 Ti   -0.00000    0.00547    2.98855
 27 O    -2.48289   -0.00091   -0.93942
 28 O     2.48289   -0.00091   -0.93942
 29 O     0.00000   -0.00942    1.37803
 30 O     0.00000   -0.00872   -1.50583
 31 Ti    0.00000   -0.03594    1.96676
 32 Ti   -0.00000    0.18519   -1.69085
 33 O    -0.90218   -0.00989    0.22963
 34 O     0.90218   -0.00989    0.22963
 35 O     0.00000   -0.00630   -0.72718
 36 O    -0.00000    0.03667    0.23692
 37 Ti    0.00000   -0.45853    0.03478
 38 Ti    0.00000   -0.10849   -0.60866
 39 O    -0.10407    0.09263    0.04538
 40 O     0.10407    0.09263    0.04538
 41 O    -0.00000    0.14910    0.46069
 42 O    -0.00000    0.12559    0.58764
 43 Ti    0.00000   -0.47510   -0.92061
 44 Ti    0.00000   -1.08353   -2.49210
 45 O    -0.23240    2.10763    0.87688
 46 O     0.23240    2.10763    0.87688
 47 O    -0.00000    0.35234    0.84442
 48 O    -0.00000    0.00528    2.24131
 49 Ti   -0.00000    0.02569   -3.62214
 50 Ti    0.00000   -0.00184    2.99368
 51 O    -2.48726   -0.00240   -0.94160
 52 O     2.48726   -0.00240   -0.94160
 53 O    -0.00000    0.01700    1.30233
 54 O    -0.00000    0.00059   -1.51093
 55 Ti   -0.00000    0.01386    1.93937
 56 Ti    0.00000   -0.19294   -1.57717
 57 O    -0.83390   -0.02675    0.12943
 58 O     0.83390   -0.02675    0.12943
 59 O    -0.00000    0.07161   -0.72111
 60 O     0.00000   -0.05618    0.25696
 61 Ti   -0.00000    0.01627   -0.54640
 62 Ti   -0.00000    0.11263   -0.63649
 63 O    -0.00131    0.02384    0.16407
 64 O     0.00131    0.02384    0.16407
 65 O     0.00000   -0.14301    0.62522
 66 O     0.00000   -0.35318    0.66563
 67 Ti   -0.00000    0.31641   -0.91986
 68 Ti   -0.00000    2.48227   -1.14044
 69 O    -0.47502   -1.49499    1.07537
 70 O     0.47502   -1.49499    1.07537
 71 O     0.00000   -0.60346    0.44087
 72 N    -0.00000    5.24325   -0.42386
 73 N    -0.00000    0.68245   -1.29276
 74 O     0.00000   -5.70562    1.59026

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                N                 
          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    0.737024   25.341451    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.909727   25.167856    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.227504   24.841395    ( 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  16:43:13  -2.09   +inf  -609.632833    3      1      
iter:   2  16:44:58  -2.87  -3.16  -609.631479    3      1      
iter:   3  16:46:43  -3.06  -3.27  -609.612960    3      1      
iter:   4  16:48:27  -3.01  -3.26  -609.609586    2      1      
iter:   5  16:50:12  -3.83  -3.78  -609.607443    3      1      
iter:   6  16:52:00  -3.92  -3.95  -609.605523    3      1      
iter:   7  16:53:49  -4.05  -4.02  -609.607849    2      1      
iter:   8  16:55:41  -4.69  -4.12  -609.607968    2      1      
iter:   9  16:57:35  -5.01  -4.18  -609.607294    2      1      
iter:  10  16:59:32  -5.33  -4.29  -609.607778    3      1      
iter:  11  17:01:30  -5.50  -4.42  -609.607564    2      1      
iter:  12  17:03:26  -5.75  -4.48  -609.607091    2      1      
iter:  13  17:05:21  -6.09  -4.69  -609.607140    2      1      
iter:  14  17:07:16  -6.30  -4.75  -609.607312    2      1      
iter:  15  17:09:10  -6.44  -4.78  -609.607417    2      1      
iter:  16  17:11:00  -6.67  -5.11  -609.607292    2      1      
iter:  17  17:12:45  -6.90  -5.15  -609.607330    2      1      
iter:  18  17:14:31  -7.17  -5.23  -609.607297    2      1      
iter:  19  17:16:17  -7.08  -5.32  -609.607353    2      1      
iter:  20  17:18:00  -7.41  -5.57  -609.607341    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287116, -56.766752, 1.215060) |e|*Ang

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

Kinetic:       +638.853355
Potential:     -795.481597
External:        +0.000000
XC:            -483.595510
Entropy (-ST):   -0.381713
Local:          +30.807268
--------------------------
Free energy:   -609.798197
Extrapolated:  -609.607341

Fermi level: -5.40577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.81768    0.21867
  0   297     -5.39614    0.10577
  0   298     -5.28204    0.04998
  0   299     -5.23943    0.03540

  1   296     -5.84506    0.43902
  1   297     -5.44003    0.25993
  1   298     -5.27443    0.09419
  1   299     -5.25277    0.07911



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25626
  1 Ti    0.00000   -0.04981   -3.65647
  2 Ti    0.00000   -0.00359    2.98814
  3 O    -2.48555    0.00355   -0.94101
  4 O     2.48555    0.00355   -0.94101
  5 O    -0.00000    0.00228    1.45226
  6 O    -0.00000    0.01295   -1.51090
  7 Ti   -0.00000    0.02168    1.96078
  8 Ti   -0.00000    0.00052   -1.44860
  9 O    -0.84879    0.06545    0.17808
 10 O     0.84879    0.06545    0.17808
 11 O     0.00000   -0.01232   -0.83761
 12 O     0.00000   -0.07958    0.12165
 13 Ti   -0.00000    0.46849   -0.00341
 14 Ti   -0.00000    0.05529   -0.61007
 15 O    -0.04255   -0.10538    0.06079
 16 O     0.04255   -0.10538    0.06079
 17 O     0.00000   -0.08154   -1.35150
 18 O    -0.00000    0.02327    0.73720
 19 Ti   -0.00000    0.27114   -0.84067
 20 Ru    0.00000   -0.86099    0.06541
 21 O     0.40045   -0.88279    0.22004
 22 O    -0.40045   -0.88279    0.22004
 23 O    -0.00000    0.24808    0.25968
 24 O     0.00000   -0.01042    2.24624
 25 Ti   -0.00000    0.02297   -3.67201
 26 Ti   -0.00000    0.00548    2.98862
 27 O    -2.48297   -0.00091   -0.93943
 28 O     2.48297   -0.00091   -0.93943
 29 O     0.00000   -0.00941    1.37799
 30 O     0.00000   -0.00872   -1.50578
 31 Ti    0.00000   -0.03592    1.96652
 32 Ti   -0.00000    0.18520   -1.69121
 33 O    -0.90219   -0.00989    0.22956
 34 O     0.90219   -0.00989    0.22956
 35 O     0.00000   -0.00628   -0.72717
 36 O    -0.00000    0.03682    0.23697
 37 Ti    0.00000   -0.45906    0.03533
 38 Ti    0.00000   -0.10879   -0.60859
 39 O    -0.10430    0.09275    0.04536
 40 O     0.10430    0.09275    0.04536
 41 O    -0.00000    0.14941    0.46123
 42 O    -0.00000    0.12586    0.58820
 43 Ti    0.00000   -0.47161   -0.92245
 44 Ti    0.00000   -1.09990   -2.46713
 45 O    -0.23043    2.10618    0.87128
 46 O     0.23043    2.10618    0.87128
 47 O    -0.00000    0.35258    0.84434
 48 O    -0.00000    0.00528    2.24104
 49 Ti   -0.00000    0.02570   -3.62244
 50 Ti    0.00000   -0.00184    2.99375
 51 O    -2.48733   -0.00240   -0.94161
 52 O     2.48733   -0.00240   -0.94161
 53 O    -0.00000    0.01700    1.30228
 54 O    -0.00000    0.00059   -1.51089
 55 Ti   -0.00000    0.01385    1.93914
 56 Ti    0.00000   -0.19296   -1.57751
 57 O    -0.83391   -0.02675    0.12934
 58 O     0.83391   -0.02675    0.12934
 59 O    -0.00000    0.07159   -0.72104
 60 O     0.00000   -0.05631    0.25697
 61 Ti   -0.00000    0.01622   -0.54626
 62 Ti   -0.00000    0.11273   -0.63687
 63 O    -0.00129    0.02389    0.16412
 64 O     0.00129    0.02389    0.16412
 65 O     0.00000   -0.14316    0.62524
 66 O     0.00000   -0.35313    0.66647
 67 Ti   -0.00000    0.31307   -0.92102
 68 Ti   -0.00000    2.48250   -1.14148
 69 O    -0.47484   -1.49464    1.07501
 70 O     0.47484   -1.49464    1.07501
 71 O     0.00000   -0.60196    0.44404
 72 N    -0.00000    5.27873   -0.60260
 73 N    -0.00000    0.67405   -1.09316
 74 O     0.00000   -5.77002    1.58266

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                N                 
          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    0.764992   25.347095    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.934622   25.146244    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.258777   24.816456    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:27:29  -2.10   +inf  -609.593941    3      1      
iter:   2  17:29:28  -2.88  -3.14  -609.594918    3      1      
iter:   3  17:31:26  -3.14  -3.24  -609.576157    3      1      
iter:   4  17:33:26  -3.04  -3.27  -609.571515    2      1      
iter:   5  17:35:20  -3.84  -3.79  -609.569608    3      1      
iter:   6  17:37:17  -3.95  -3.95  -609.567699    3      1      
iter:   7  17:39:08  -4.08  -4.02  -609.569996    2      1      
iter:   8  17:40:59  -4.69  -4.12  -609.570276    3      1      
iter:   9  17:42:50  -5.00  -4.17  -609.569434    2      1      
iter:  10  17:44:42  -5.33  -4.27  -609.569930    3      1      
iter:  11  17:46:34  -5.48  -4.42  -609.569725    2      1      
iter:  12  17:48:26  -5.75  -4.48  -609.569331    2      1      
iter:  13  17:50:19  -6.09  -4.67  -609.569357    2      1      
iter:  14  17:52:12  -6.33  -4.75  -609.569505    2      1      
iter:  15  17:53:59  -6.43  -4.80  -609.569592    2      1      
iter:  16  17:55:48  -6.58  -5.08  -609.569478    2      1      
iter:  17  17:57:40  -6.81  -5.16  -609.569510    2      1      
iter:  18  17:59:33  -6.95  -5.23  -609.569511    2      1      
iter:  19  18:01:22  -7.09  -5.32  -609.569565    2      1      
iter:  20  18:03:09  -7.20  -5.37  -609.569509    2      1      
iter:  21  18:04:43  -7.49  -5.76  -609.569505    2      1      

Converged after 21 iterations.

Dipole moment: (-53.287092, -56.559644, 1.226988) |e|*Ang

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

Kinetic:       +638.462997
Potential:     -795.194479
External:        +0.000000
XC:            -483.460474
Entropy (-ST):   -0.381379
Local:          +30.813141
--------------------------
Free energy:   -609.760194
Extrapolated:  -609.569505

Fermi level: -5.39391

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.80669    0.21870
  0   297     -5.38501    0.10617
  0   298     -5.27057    0.05013
  0   299     -5.22609    0.03496

  1   296     -5.83406    0.43906
  1   297     -5.42799    0.25973
  1   298     -5.26290    0.09443
  1   299     -5.24037    0.07876



Forces in eV/Ang:
  0 O    -0.00000    0.00623    2.25611
  1 Ti    0.00000   -0.04983   -3.65639
  2 Ti    0.00000   -0.00358    2.98852
  3 O    -2.48565    0.00356   -0.94100
  4 O     2.48565    0.00356   -0.94100
  5 O    -0.00000    0.00229    1.45236
  6 O    -0.00000    0.01296   -1.51089
  7 Ti   -0.00000    0.02165    1.96099
  8 Ti   -0.00000    0.00049   -1.44855
  9 O    -0.84880    0.06545    0.17813
 10 O     0.84880    0.06545    0.17813
 11 O     0.00000   -0.01234   -0.83757
 12 O     0.00000   -0.07950    0.12165
 13 Ti   -0.00000    0.46888   -0.00287
 14 Ti   -0.00000    0.05509   -0.61050
 15 O    -0.04272   -0.10551    0.06083
 16 O     0.04272   -0.10551    0.06083
 17 O     0.00000   -0.08121   -1.35388
 18 O    -0.00000    0.02254    0.73801
 19 Ti   -0.00000    0.26960   -0.84449
 20 Ru    0.00000   -0.85854    0.06244
 21 O     0.40139   -0.88412    0.22209
 22 O    -0.40139   -0.88412    0.22209
 23 O    -0.00000    0.24720    0.26417
 24 O     0.00000   -0.01041    2.24610
 25 Ti   -0.00000    0.02299   -3.67194
 26 Ti   -0.00000    0.00548    2.98901
 27 O    -2.48307   -0.00091   -0.93941
 28 O     2.48307   -0.00091   -0.93941
 29 O     0.00000   -0.00940    1.37812
 30 O     0.00000   -0.00873   -1.50578
 31 Ti    0.00000   -0.03589    1.96668
 32 Ti   -0.00000    0.18524   -1.69117
 33 O    -0.90220   -0.00988    0.22959
 34 O     0.90220   -0.00988    0.22959
 35 O     0.00000   -0.00626   -0.72717
 36 O    -0.00000    0.03688    0.23694
 37 Ti    0.00000   -0.45990    0.03553
 38 Ti    0.00000   -0.10883   -0.60906
 39 O    -0.10446    0.09279    0.04524
 40 O     0.10446    0.09279    0.04524
 41 O    -0.00000    0.14985    0.46092
 42 O    -0.00000    0.12615    0.58848
 43 Ti    0.00000   -0.46830   -0.92492
 44 Ti    0.00000   -1.11625   -2.44216
 45 O    -0.22803    2.10445    0.86548
 46 O     0.22803    2.10445    0.86548
 47 O    -0.00000    0.35292    0.84392
 48 O    -0.00000    0.00528    2.24090
 49 Ti   -0.00000    0.02569   -3.62237
 50 Ti    0.00000   -0.00185    2.99414
 51 O    -2.48743   -0.00240   -0.94160
 52 O     2.48743   -0.00240   -0.94160
 53 O    -0.00000    0.01700    1.30238
 54 O    -0.00000    0.00059   -1.51088
 55 Ti   -0.00000    0.01383    1.93933
 56 Ti    0.00000   -0.19298   -1.57743
 57 O    -0.83392   -0.02676    0.12938
 58 O     0.83392   -0.02676    0.12938
 59 O    -0.00000    0.07158   -0.72099
 60 O     0.00000   -0.05639    0.25697
 61 Ti   -0.00000    0.01653   -0.54638
 62 Ti   -0.00000    0.11301   -0.63729
 63 O    -0.00129    0.02398    0.16413
 64 O     0.00129    0.02398    0.16413
 65 O     0.00000   -0.14324    0.62519
 66 O     0.00000   -0.35305    0.66748
 67 Ti   -0.00000    0.31108   -0.92249
 68 Ti   -0.00000    2.48288   -1.14279
 69 O    -0.47471   -1.49415    1.07425
 70 O     0.47471   -1.49415    1.07425
 71 O     0.00000   -0.60071    0.44667
 72 N    -0.00000    5.37644   -0.84763
 73 N    -0.00000    0.66966   -0.85127
 74 O     0.00000   -5.87288    1.57428

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                N                 
          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    0.794123   25.352307    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.960169   25.124491    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.290077   24.791550    ( 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  18:15:53  -2.11   +inf  -609.558118    3      1      
iter:   2  18:17:53  -2.90  -3.18  -609.556079    3      1      
iter:   3  18:19:54  -3.12  -3.28  -609.537937    3      1      
iter:   4  18:21:51  -3.10  -3.27  -609.535025    2      1      
iter:   5  18:23:50  -3.90  -3.79  -609.532784    3      1      
iter:   6  18:25:51  -4.00  -3.98  -609.530919    3      1      
iter:   7  18:27:47  -4.11  -4.04  -609.533338    2      1      
iter:   8  18:29:43  -4.71  -4.15  -609.533381    3      1      
iter:   9  18:31:42  -5.06  -4.26  -609.532700    2      1      
iter:  10  18:33:40  -5.31  -4.34  -609.533321    3      1      
iter:  11  18:35:34  -5.49  -4.44  -609.532933    2      1      
iter:  12  18:37:34  -5.78  -4.54  -609.532544    2      1      
iter:  13  18:39:30  -6.07  -4.73  -609.532665    2      1      
iter:  14  18:41:31  -6.27  -4.79  -609.532778    2      1      
iter:  15  18:43:35  -6.43  -4.82  -609.532919    2      1      
iter:  16  18:45:36  -6.66  -4.97  -609.532801    2      1      
iter:  17  18:47:35  -6.87  -5.08  -609.532795    2      1      
iter:  18  18:49:30  -7.04  -5.21  -609.532773    2      1      
iter:  19  18:51:15  -7.11  -5.33  -609.532798    2      1      
iter:  20  18:53:00  -7.28  -5.48  -609.532814    2      1      
iter:  21  18:54:25  -7.48  -5.59  -609.532834    2      1      

Converged after 21 iterations.

Dipole moment: (-53.287073, -56.366471, 1.239422) |e|*Ang

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

Kinetic:       +638.092305
Potential:     -794.918202
External:        +0.000000
XC:            -483.335923
Entropy (-ST):   -0.380979
Local:          +30.819475
--------------------------
Free energy:   -609.723323
Extrapolated:  -609.532834

Fermi level: -5.38161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.79526    0.21873
  0   297     -5.37350    0.10661
  0   298     -5.25874    0.05031
  0   299     -5.21203    0.03445

  1   296     -5.82260    0.43911
  1   297     -5.41554    0.25956
  1   298     -5.25099    0.09472
  1   299     -5.22737    0.07831



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25565
  1 Ti    0.00000   -0.04984   -3.65691
  2 Ti    0.00000   -0.00358    2.98858
  3 O    -2.48579    0.00356   -0.94118
  4 O     2.48579    0.00356   -0.94118
  5 O    -0.00000    0.00230    1.45227
  6 O    -0.00000    0.01296   -1.51086
  7 Ti   -0.00000    0.02167    1.96079
  8 Ti   -0.00000    0.00051   -1.44870
  9 O    -0.84877    0.06546    0.17809
 10 O     0.84877    0.06546    0.17809
 11 O     0.00000   -0.01234   -0.83749
 12 O     0.00000   -0.07940    0.12172
 13 Ti   -0.00000    0.46934   -0.00240
 14 Ti   -0.00000    0.05533   -0.61066
 15 O    -0.04297   -0.10564    0.06087
 16 O     0.04297   -0.10564    0.06087
 17 O     0.00000   -0.08039   -1.35679
 18 O    -0.00000    0.02194    0.73927
 19 Ti   -0.00000    0.26887   -0.84773
 20 Ru    0.00000   -0.85516    0.06172
 21 O     0.40272   -0.88563    0.22428
 22 O    -0.40272   -0.88563    0.22428
 23 O    -0.00000    0.24642    0.26960
 24 O     0.00000   -0.01042    2.24564
 25 Ti   -0.00000    0.02301   -3.67245
 26 Ti   -0.00000    0.00548    2.98907
 27 O    -2.48320   -0.00092   -0.93959
 28 O     2.48320   -0.00092   -0.93959
 29 O     0.00000   -0.00940    1.37805
 30 O     0.00000   -0.00873   -1.50576
 31 Ti    0.00000   -0.03587    1.96653
 32 Ti   -0.00000    0.18522   -1.69133
 33 O    -0.90217   -0.00988    0.22957
 34 O     0.90217   -0.00988    0.22957
 35 O     0.00000   -0.00624   -0.72712
 36 O    -0.00000    0.03703    0.23704
 37 Ti    0.00000   -0.46055    0.03615
 38 Ti    0.00000   -0.10917   -0.60910
 39 O    -0.10472    0.09291    0.04531
 40 O     0.10472    0.09291    0.04531
 41 O    -0.00000    0.15019    0.46131
 42 O    -0.00000    0.12633    0.58933
 43 Ti    0.00000   -0.46469   -0.92737
 44 Ti    0.00000   -1.13315   -2.41514
 45 O    -0.22571    2.10280    0.85978
 46 O     0.22571    2.10280    0.85978
 47 O    -0.00000    0.35309    0.84392
 48 O    -0.00000    0.00528    2.24044
 49 Ti   -0.00000    0.02569   -3.62289
 50 Ti    0.00000   -0.00186    2.99420
 51 O    -2.48757   -0.00240   -0.94178
 52 O     2.48757   -0.00240   -0.94178
 53 O    -0.00000    0.01700    1.30231
 54 O    -0.00000    0.00059   -1.51087
 55 Ti   -0.00000    0.01379    1.93917
 56 Ti    0.00000   -0.19300   -1.57759
 57 O    -0.83389   -0.02676    0.12934
 58 O     0.83389   -0.02676    0.12934
 59 O    -0.00000    0.07157   -0.72088
 60 O     0.00000   -0.05655    0.25699
 61 Ti   -0.00000    0.01644   -0.54619
 62 Ti   -0.00000    0.11313   -0.63772
 63 O    -0.00130    0.02401    0.16422
 64 O     0.00130    0.02401    0.16422
 65 O     0.00000   -0.14339    0.62526
 66 O     0.00000   -0.35300    0.66854
 67 Ti   -0.00000    0.30798   -0.92378
 68 Ti   -0.00000    2.48299   -1.14383
 69 O    -0.47445   -1.49380    1.07371
 70 O     0.47445   -1.49380    1.07371
 71 O     0.00000   -0.59922    0.44992
 72 N    -0.00000    5.50728   -0.99264
 73 N    -0.00000    0.65086   -0.72436
 74 O     0.00000   -5.95848    1.55530

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                N                 
          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    0.824674   25.357486    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.986236   25.102030    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.321468   24.766758    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:59:01  -2.09   +inf  -609.529115    2      1      
iter:   2  19:00:57  -2.89  -3.19  -609.525499    3      1      
iter:   3  19:02:55  -3.14  -3.29  -609.507236    3      1      
iter:   4  19:04:51  -3.15  -3.28  -609.504461    3      1      
iter:   5  19:06:52  -3.94  -3.82  -609.502166    3      1      
iter:   6  19:08:56  -4.06  -4.00  -609.500520    3      1      
iter:   7  19:10:58  -4.16  -4.07  -609.502738    3      1      
iter:   8  19:12:56  -4.75  -4.21  -609.502776    3      1      
iter:   9  19:14:54  -5.06  -4.33  -609.502067    2      1      
iter:  10  19:16:51  -5.34  -4.45  -609.502762    2      1      
iter:  11  19:18:55  -5.59  -4.47  -609.502308    2      1      
iter:  12  19:20:53  -5.91  -4.58  -609.502106    2      1      
iter:  13  19:22:56  -6.09  -4.81  -609.502243    2      1      
iter:  14  19:24:57  -6.34  -4.84  -609.502421    2      1      
iter:  15  19:26:55  -6.53  -5.00  -609.502322    2      1      
iter:  16  19:28:47  -6.81  -5.10  -609.502231    2      1      
iter:  17  19:30:35  -7.07  -5.21  -609.502314    2      1      
iter:  18  19:32:26  -7.05  -5.24  -609.502304    2      1      
iter:  19  19:34:06  -7.34  -5.51  -609.502291    2      1      
iter:  20  19:35:48  -7.39  -5.61  -609.502278    2      1      
iter:  21  19:37:30  -7.56  -5.73  -609.502290    2      1      

Converged after 21 iterations.

Dipole moment: (-53.287041, -56.186805, 1.253213) |e|*Ang

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

Kinetic:       +637.771629
Potential:     -794.668768
External:        +0.000000
XC:            -483.228366
Entropy (-ST):   -0.380538
Local:          +30.813483
--------------------------
Free energy:   -609.692559
Extrapolated:  -609.502290

Fermi level: -5.36782

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.78254    0.21876
  0   297     -5.36064    0.10712
  0   298     -5.24546    0.05051
  0   299     -5.19624    0.03387

  1   296     -5.80987    0.43916
  1   297     -5.40158    0.25938
  1   298     -5.23761    0.09502
  1   299     -5.21289    0.07786



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25558
  1 Ti    0.00000   -0.04987   -3.65671
  2 Ti    0.00000   -0.00358    2.98918
  3 O    -2.48590    0.00357   -0.94111
  4 O     2.48590    0.00357   -0.94111
  5 O    -0.00000    0.00230    1.45234
  6 O    -0.00000    0.01296   -1.51089
  7 Ti   -0.00000    0.02166    1.96100
  8 Ti   -0.00000    0.00048   -1.44853
  9 O    -0.84876    0.06547    0.17815
 10 O     0.84876    0.06547    0.17815
 11 O     0.00000   -0.01235   -0.83745
 12 O     0.00000   -0.07929    0.12171
 13 Ti   -0.00000    0.46991   -0.00176
 14 Ti   -0.00000    0.05532   -0.61127
 15 O    -0.04321   -0.10574    0.06085
 16 O     0.04321   -0.10574    0.06085
 17 O     0.00000   -0.07959   -1.35961
 18 O    -0.00000    0.02139    0.74021
 19 Ti   -0.00000    0.26730   -0.85232
 20 Ru    0.00000   -0.85294    0.05751
 21 O     0.40394   -0.88689    0.22632
 22 O    -0.40394   -0.88689    0.22632
 23 O    -0.00000    0.24601    0.27472
 24 O     0.00000   -0.01042    2.24558
 25 Ti   -0.00000    0.02303   -3.67226
 26 Ti   -0.00000    0.00549    2.98968
 27 O    -2.48331   -0.00092   -0.93952
 28 O     2.48331   -0.00092   -0.93952
 29 O     0.00000   -0.00940    1.37814
 30 O     0.00000   -0.00874   -1.50580
 31 Ti    0.00000   -0.03586    1.96671
 32 Ti   -0.00000    0.18523   -1.69119
 33 O    -0.90216   -0.00988    0.22961
 34 O     0.90216   -0.00988    0.22961
 35 O     0.00000   -0.00622   -0.72711
 36 O    -0.00000    0.03710    0.23701
 37 Ti    0.00000   -0.46162    0.03663
 38 Ti    0.00000   -0.10941   -0.60968
 39 O    -0.10496    0.09299    0.04524
 40 O     0.10496    0.09299    0.04524
 41 O    -0.00000    0.15059    0.46118
 42 O    -0.00000    0.12650    0.58993
 43 Ti    0.00000   -0.46101   -0.93122
 44 Ti    0.00000   -1.14984   -2.38879
 45 O    -0.22321    2.10101    0.85416
 46 O     0.22321    2.10101    0.85416
 47 O    -0.00000    0.35310    0.84358
 48 O    -0.00000    0.00528    2.24038
 49 Ti   -0.00000    0.02569   -3.62270
 50 Ti    0.00000   -0.00186    2.99481
 51 O    -2.48768   -0.00240   -0.94171
 52 O     2.48768   -0.00240   -0.94171
 53 O    -0.00000    0.01701    1.30239
 54 O    -0.00000    0.00060   -1.51091
 55 Ti   -0.00000    0.01380    1.93937
 56 Ti    0.00000   -0.19300   -1.57742
 57 O    -0.83388   -0.02676    0.12939
 58 O     0.83388   -0.02676    0.12939
 59 O    -0.00000    0.07157   -0.72085
 60 O     0.00000   -0.05666    0.25695
 61 Ti   -0.00000    0.01671   -0.54636
 62 Ti   -0.00000    0.11339   -0.63847
 63 O    -0.00133    0.02406    0.16421
 64 O     0.00133    0.02406    0.16421
 65 O     0.00000   -0.14353    0.62503
 66 O     0.00000   -0.35302    0.66954
 67 Ti   -0.00000    0.30566   -0.92604
 68 Ti   -0.00000    2.48342   -1.14535
 69 O    -0.47406   -1.49344    1.07256
 70 O     0.47406   -1.49344    1.07256
 71 O     0.00000   -0.59794    0.45232
 72 N    -0.00000    5.62289   -1.17210
 73 N    -0.00000    0.63324   -0.48138
 74 O     0.00000   -5.95411    1.55228

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                N                 
          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    0.857863   25.363205    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.013822   25.078619    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.353149   24.742339    ( 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  19:46:51  -2.07   +inf  -609.512914    3      1      
iter:   2  19:48:47  -2.89  -3.28  -609.503364    3      1      
iter:   3  19:50:44  -2.97  -3.38  -609.483563    3      1      
iter:   4  19:52:38  -3.28  -3.34  -609.484750    3      1      
iter:   5  19:54:38  -4.02  -3.83  -609.482609    3      1      
iter:   6  19:56:35  -4.12  -4.00  -609.481073    3      1      
iter:   7  19:58:31  -4.27  -4.10  -609.482786    3      1      
iter:   8  20:00:30  -4.81  -4.29  -609.483040    3      1      
iter:   9  20:02:27  -5.01  -4.43  -609.482624    2      1      
iter:  10  20:04:25  -5.46  -4.61  -609.482618    2      1      
iter:  11  20:06:19  -5.82  -4.63  -609.482375    2      1      
iter:  12  20:08:16  -5.93  -4.67  -609.482431    2      1      
iter:  13  20:10:13  -6.21  -4.75  -609.482500    2      1      
iter:  14  20:12:10  -6.43  -4.83  -609.482626    2      1      
iter:  15  20:14:05  -6.59  -5.07  -609.482576    2      1      
iter:  16  20:16:03  -6.89  -5.37  -609.482606    2      1      
iter:  17  20:17:56  -7.06  -5.45  -609.482625    2      1      
iter:  18  20:19:52  -7.24  -5.57  -609.482597    2      1      
iter:  19  20:21:46  -7.38  -5.64  -609.482619    2      1      
iter:  20  20:23:41  -7.52  -5.68  -609.482583    2      1      

Converged after 20 iterations.

Dipole moment: (-53.286993, -56.014423, 1.269607) |e|*Ang

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

Kinetic:       +637.521613
Potential:     -794.469441
External:        +0.000000
XC:            -483.149931
Entropy (-ST):   -0.379949
Local:          +30.805150
--------------------------
Free energy:   -609.672558
Extrapolated:  -609.482583

Fermi level: -5.35156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.76740    0.21880
  0   297     -5.34550    0.10774
  0   298     -5.22994    0.05080
  0   299     -5.17734    0.03312

  1   296     -5.79471    0.43922
  1   297     -5.38527    0.25933
  1   298     -5.22195    0.09547
  1   299     -5.19550    0.07714



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25542
  1 Ti    0.00000   -0.04989   -3.65696
  2 Ti    0.00000   -0.00358    2.98959
  3 O    -2.48607    0.00357   -0.94127
  4 O     2.48607    0.00357   -0.94127
  5 O    -0.00000    0.00231    1.45226
  6 O    -0.00000    0.01296   -1.51092
  7 Ti   -0.00000    0.02166    1.96080
  8 Ti   -0.00000    0.00049   -1.44866
  9 O    -0.84872    0.06549    0.17810
 10 O     0.84872    0.06549    0.17810
 11 O     0.00000   -0.01233   -0.83735
 12 O     0.00000   -0.07911    0.12165
 13 Ti   -0.00000    0.47072   -0.00106
 14 Ti   -0.00000    0.05550   -0.61214
 15 O    -0.04363   -0.10584    0.06086
 16 O     0.04363   -0.10584    0.06086
 17 O     0.00000   -0.07843   -1.36353
 18 O    -0.00000    0.02094    0.74189
 19 Ti   -0.00000    0.26573   -0.85756
 20 Ru    0.00000   -0.85131    0.05395
 21 O     0.40568   -0.88826    0.22824
 22 O    -0.40568   -0.88826    0.22824
 23 O    -0.00000    0.24614    0.28061
 24 O     0.00000   -0.01043    2.24541
 25 Ti   -0.00000    0.02305   -3.67251
 26 Ti   -0.00000    0.00549    2.99008
 27 O    -2.48349   -0.00092   -0.93967
 28 O     2.48349   -0.00092   -0.93967
 29 O     0.00000   -0.00941    1.37808
 30 O     0.00000   -0.00875   -1.50584
 31 Ti    0.00000   -0.03585    1.96655
 32 Ti   -0.00000    0.18521   -1.69134
 33 O    -0.90213   -0.00988    0.22958
 34 O     0.90213   -0.00988    0.22958
 35 O     0.00000   -0.00621   -0.72703
 36 O    -0.00000    0.03727    0.23705
 37 Ti    0.00000   -0.46305    0.03724
 38 Ti    0.00000   -0.10986   -0.61053
 39 O    -0.10536    0.09316    0.04528
 40 O     0.10536    0.09316    0.04528
 41 O    -0.00000    0.15098    0.46156
 42 O    -0.00000    0.12643    0.59122
 43 Ti    0.00000   -0.45749   -0.93629
 44 Ti    0.00000   -1.16593   -2.36245
 45 O    -0.22047    2.09957    0.84933
 46 O     0.22047    2.09957    0.84933
 47 O    -0.00000    0.35283    0.84386
 48 O    -0.00000    0.00529    2.24022
 49 Ti   -0.00000    0.02569   -3.62296
 50 Ti    0.00000   -0.00186    2.99521
 51 O    -2.48786   -0.00240   -0.94186
 52 O     2.48786   -0.00240   -0.94186
 53 O    -0.00000    0.01702    1.30230
 54 O    -0.00000    0.00061   -1.51095
 55 Ti   -0.00000    0.01378    1.93919
 56 Ti    0.00000   -0.19302   -1.57754
 57 O    -0.83384   -0.02676    0.12934
 58 O     0.83384   -0.02676    0.12934
 59 O    -0.00000    0.07155   -0.72076
 60 O     0.00000   -0.05690    0.25685
 61 Ti   -0.00000    0.01692   -0.54663
 62 Ti   -0.00000    0.11372   -0.63952
 63 O    -0.00140    0.02402    0.16425
 64 O     0.00140    0.02402    0.16425
 65 O     0.00000   -0.14377    0.62482
 66 O     0.00000   -0.35307    0.67091
 67 Ti   -0.00000    0.30353   -0.92887
 68 Ti   -0.00000    2.48425   -1.14724
 69 O    -0.47310   -1.49327    1.07146
 70 O     0.47310   -1.49327    1.07146
 71 O     0.00000   -0.59674    0.45514
 72 N    -0.00000    5.77514   -1.36501
 73 N    -0.00000    0.59588   -0.23689
 74 O     0.00000   -5.96077    1.52644

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                N                 
          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    0.894463   25.368888    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.042552   25.054583    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.385164   24.718359    ( 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  20:46:16  -2.05   +inf  -609.520223    3      1      
iter:   2  20:48:10  -2.86  -3.27  -609.501147    3      1      
iter:   3  20:50:12  -2.82  -3.41  -609.480095    3      1      
iter:   4  20:52:10  -3.65  -3.73  -609.477784    2      1      
iter:   5  20:54:08  -4.02  -3.81  -609.479724    2      1      
iter:   6  20:56:04  -4.12  -3.93  -609.478144    3      1      
iter:   7  20:58:13  -4.35  -4.10  -609.477875    3      1      
iter:   8  21:00:18  -4.79  -4.19  -609.477916    2      1      
iter:   9  21:02:17  -5.07  -4.39  -609.477946    2      1      
iter:  10  21:04:15  -5.35  -4.45  -609.478315    2      1      
iter:  11  21:06:15  -5.78  -4.62  -609.477998    2      1      
iter:  12  21:08:13  -6.01  -4.69  -609.478212    2      1      
iter:  13  21:10:11  -6.31  -4.71  -609.478091    2      1      
iter:  14  21:12:09  -6.49  -4.86  -609.478086    2      1      
iter:  15  21:14:01  -6.70  -5.06  -609.478106    2      1      
iter:  16  21:15:50  -6.95  -5.25  -609.478086    2      1      
iter:  17  21:17:37  -7.19  -5.30  -609.478094    2      1      
iter:  18  21:19:27  -7.39  -5.36  -609.478031    1      1      
iter:  19  21:21:12  -7.43  -5.34  -609.478069    2      1      

Converged after 19 iterations.

Dipole moment: (-53.286938, -55.849914, 1.288036) |e|*Ang

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

Kinetic:       +637.459279
Potential:     -794.422781
External:        +0.000000
XC:            -483.122153
Entropy (-ST):   -0.379129
Local:          +30.797150
--------------------------
Free energy:   -609.667633
Extrapolated:  -609.478069

Fermi level: -5.33307

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.75040    0.21885
  0   297     -5.32833    0.10848
  0   298     -5.21244    0.05119
  0   299     -5.15546    0.03218

  1   296     -5.77767    0.43929
  1   297     -5.36682    0.25937
  1   298     -5.20426    0.09608
  1   299     -5.17542    0.07613



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25514
  1 Ti    0.00000   -0.04993   -3.65731
  2 Ti    0.00000   -0.00360    2.98988
  3 O    -2.48636    0.00357   -0.94138
  4 O     2.48636    0.00357   -0.94138
  5 O    -0.00000    0.00230    1.45235
  6 O    -0.00000    0.01294   -1.51084
  7 Ti   -0.00000    0.02151    1.96073
  8 Ti   -0.00000    0.00035   -1.44886
  9 O    -0.84864    0.06544    0.17811
 10 O     0.84864    0.06544    0.17811
 11 O     0.00000   -0.01237   -0.83720
 12 O     0.00000   -0.07898    0.12156
 13 Ti   -0.00000    0.47123    0.00018
 14 Ti   -0.00000    0.05510   -0.61276
 15 O    -0.04423   -0.10623    0.06102
 16 O     0.04423   -0.10623    0.06102
 17 O     0.00000   -0.07710   -1.36957
 18 O    -0.00000    0.02022    0.74404
 19 Ti   -0.00000    0.26230   -0.86343
 20 Ru    0.00000   -0.85175    0.05266
 21 O     0.40789   -0.89055    0.23073
 22 O    -0.40789   -0.89055    0.23073
 23 O    -0.00000    0.24621    0.28786
 24 O     0.00000   -0.01043    2.24514
 25 Ti   -0.00000    0.02306   -3.67290
 26 Ti   -0.00000    0.00551    2.99039
 27 O    -2.48378   -0.00093   -0.93981
 28 O     2.48378   -0.00093   -0.93981
 29 O     0.00000   -0.00939    1.37822
 30 O     0.00000   -0.00872   -1.50576
 31 Ti    0.00000   -0.03580    1.96635
 32 Ti   -0.00000    0.18539   -1.69152
 33 O    -0.90206   -0.00987    0.22954
 34 O     0.90206   -0.00987    0.22954
 35 O     0.00000   -0.00614   -0.72687
 36 O    -0.00000    0.03772    0.23717
 37 Ti    0.00000   -0.46470    0.03798
 38 Ti    0.00000   -0.10981   -0.61123
 39 O    -0.10593    0.09343    0.04529
 40 O     0.10593    0.09343    0.04529
 41 O    -0.00000    0.15176    0.46246
 42 O    -0.00000    0.12660    0.59287
 43 Ti    0.00000   -0.45345   -0.94198
 44 Ti    0.00000   -1.18064   -2.33644
 45 O    -0.21701    2.09874    0.84532
 46 O     0.21701    2.09874    0.84532
 47 O    -0.00000    0.35254    0.84526
 48 O    -0.00000    0.00530    2.23995
 49 Ti   -0.00000    0.02571   -3.62330
 50 Ti    0.00000   -0.00187    2.99555
 51 O    -2.48816   -0.00240   -0.94198
 52 O     2.48816   -0.00240   -0.94198
 53 O    -0.00000    0.01703    1.30246
 54 O    -0.00000    0.00062   -1.51087
 55 Ti   -0.00000    0.01389    1.93917
 56 Ti    0.00000   -0.19308   -1.57758
 57 O    -0.83379   -0.02671    0.12937
 58 O     0.83379   -0.02671    0.12937
 59 O    -0.00000    0.07152   -0.72055
 60 O     0.00000   -0.05730    0.25697
 61 Ti   -0.00000    0.01777   -0.54652
 62 Ti   -0.00000    0.11416   -0.63993
 63 O    -0.00145    0.02414    0.16449
 64 O     0.00145    0.02414    0.16449
 65 O     0.00000   -0.14422    0.62475
 66 O     0.00000   -0.35315    0.67297
 67 Ti   -0.00000    0.30252   -0.93225
 68 Ti   -0.00000    2.48562   -1.14851
 69 O    -0.47221   -1.49284    1.07017
 70 O     0.47221   -1.49284    1.07017
 71 O     0.00000   -0.59536    0.45799
 72 N    -0.00000    5.73696   -1.58350
 73 N    -0.00000    0.56702   -0.02351
 74 O     0.00000   -5.98268    1.45199

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                N                 
          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    0.932999   25.374699    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.073073   25.028832    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.416969   24.694101    ( 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  21:34:05  -2.01   +inf  -609.518003    3      1      
iter:   2  21:36:05  -2.82  -3.27  -609.500666    3      1      
iter:   3  21:38:06  -2.83  -3.42  -609.482260    3      1      
iter:   4  21:40:06  -3.60  -3.66  -609.479288    2      1      
iter:   5  21:42:05  -3.97  -3.80  -609.481469    2      1      
iter:   6  21:44:05  -4.10  -3.93  -609.480079    3      1      
iter:   7  21:46:05  -4.36  -4.07  -609.479471    3      1      
iter:   8  21:48:10  -4.80  -4.16  -609.479132    3      1      
iter:   9  21:50:13  -5.07  -4.35  -609.479326    2      1      
iter:  10  21:52:17  -5.42  -4.41  -609.479843    3      1      
iter:  11  21:54:21  -5.72  -4.59  -609.480019    2      1      
iter:  12  21:56:24  -6.03  -4.68  -609.479717    2      1      
iter:  13  21:58:29  -6.26  -4.74  -609.479702    2      1      
iter:  14  22:00:34  -6.54  -4.83  -609.479647    2      1      
iter:  15  22:02:40  -6.87  -5.03  -609.479684    2      1      
iter:  16  22:04:45  -7.15  -5.09  -609.479701    2      1      
iter:  17  22:06:44  -7.32  -5.20  -609.479647    2      1      
iter:  18  22:08:48  -7.45  -5.28  -609.479578    2      1      

Converged after 18 iterations.

Dipole moment: (-53.286907, -55.698516, 1.307521) |e|*Ang

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

Kinetic:       +637.400406
Potential:     -794.391447
External:        +0.000000
XC:            -483.098299
Entropy (-ST):   -0.378371
Local:          +30.798948
--------------------------
Free energy:   -609.668763
Extrapolated:  -609.479578

Fermi level: -5.31396

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.73240    0.21889
  0   297     -5.31076    0.10934
  0   298     -5.19461    0.05170
  0   299     -5.13239    0.03110

  1   296     -5.75964    0.43935
  1   297     -5.34793    0.25961
  1   298     -5.18615    0.09684
  1   299     -5.15420    0.07481



Forces in eV/Ang:
  0 O    -0.00000    0.00624    2.25494
  1 Ti    0.00000   -0.04996   -3.65720
  2 Ti    0.00000   -0.00358    2.99069
  3 O    -2.48641    0.00358   -0.94131
  4 O     2.48641    0.00358   -0.94131
  5 O    -0.00000    0.00233    1.45253
  6 O    -0.00000    0.01297   -1.51073
  7 Ti   -0.00000    0.02163    1.96055
  8 Ti   -0.00000    0.00044   -1.44901
  9 O    -0.84866    0.06550    0.17812
 10 O     0.84866    0.06550    0.17812
 11 O     0.00000   -0.01232   -0.83692
 12 O     0.00000   -0.07858    0.12162
 13 Ti   -0.00000    0.47285    0.00098
 14 Ti   -0.00000    0.05543   -0.61462
 15 O    -0.04468   -0.10622    0.06087
 16 O     0.04468   -0.10622    0.06087
 17 O     0.00000   -0.07515   -1.37587
 18 O    -0.00000    0.02016    0.74592
 19 Ti   -0.00000    0.25987   -0.86971
 20 Ru    0.00000   -0.85246    0.04930
 21 O     0.41014   -0.89230    0.23260
 22 O    -0.41014   -0.89230    0.23260
 23 O    -0.00000    0.24780    0.29577
 24 O     0.00000   -0.01043    2.24493
 25 Ti   -0.00000    0.02308   -3.67277
 26 Ti   -0.00000    0.00550    2.99119
 27 O    -2.48382   -0.00093   -0.93971
 28 O     2.48382   -0.00093   -0.93971
 29 O     0.00000   -0.00940    1.37842
 30 O     0.00000   -0.00876   -1.50568
 31 Ti    0.00000   -0.03583    1.96628
 32 Ti   -0.00000    0.18524   -1.69188
 33 O    -0.90207   -0.00986    0.22960
 34 O     0.90207   -0.00986    0.22960
 35 O     0.00000   -0.00616   -0.72662
 36 O    -0.00000    0.03783    0.23739
 37 Ti    0.00000   -0.46756    0.03846
 38 Ti    0.00000   -0.11069   -0.61323
 39 O    -0.10629    0.09368    0.04521
 40 O     0.10629    0.09368    0.04521
 41 O    -0.00000    0.15216    0.46363
 42 O    -0.00000    0.12619    0.59470
 43 Ti    0.00000   -0.45005   -0.94924
 44 Ti    0.00000   -1.19487   -2.31114
 45 O    -0.21432    2.09819    0.84243
 46 O     0.21432    2.09819    0.84243
 47 O    -0.00000    0.35154    0.84728
 48 O    -0.00000    0.00530    2.23974
 49 Ti   -0.00000    0.02571   -3.62322
 50 Ti    0.00000   -0.00188    2.99633
 51 O    -2.48821   -0.00240   -0.94190
 52 O     2.48821   -0.00240   -0.94190
 53 O    -0.00000    0.01703    1.30260
 54 O    -0.00000    0.00062   -1.51079
 55 Ti   -0.00000    0.01379    1.93894
 56 Ti    0.00000   -0.19304   -1.57790
 57 O    -0.83379   -0.02676    0.12934
 58 O     0.83379   -0.02676    0.12934
 59 O    -0.00000    0.07150   -0.72038
 60 O     0.00000   -0.05757    0.25690
 61 Ti   -0.00000    0.01841   -0.54776
 62 Ti   -0.00000    0.11481   -0.64201
 63 O    -0.00141    0.02392    0.16437
 64 O     0.00141    0.02392    0.16437
 65 O     0.00000   -0.14460    0.62405
 66 O     0.00000   -0.35346    0.67442
 67 Ti   -0.00000    0.30124   -0.93627
 68 Ti   -0.00000    2.48765   -1.15028
 69 O    -0.47062   -1.49307    1.06878
 70 O     0.47062   -1.49307    1.06878
 71 O     0.00000   -0.59444    0.46158
 72 N    -0.00000    5.75296   -1.83612
 73 N    -0.00000    0.48768    0.34521
 74 O     0.00000   -5.92055    1.35956

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                N                 
          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    0.972657   25.379918    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.102315   25.003841    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.446775   24.671336    ( 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  22:35:59  -2.02   +inf  -609.543336    3      1      
iter:   2  22:38:01  -2.84  -3.15  -609.517926    3      1      
iter:   3  22:40:04  -3.00  -3.29  -609.512686    3      1      
iter:   4  22:41:58  -3.23  -3.30  -609.493325    3      1      
iter:   5  22:43:55  -3.95  -3.73  -609.496462    3      1      
iter:   6  22:45:53  -4.10  -3.87  -609.495397    3      1      
iter:   7  22:47:52  -4.28  -3.99  -609.492928    3      1      
iter:   8  22:49:51  -4.78  -4.07  -609.492144    3      1      
iter:   9  22:51:51  -5.07  -4.14  -609.492599    3      1      
iter:  10  22:53:50  -5.45  -4.24  -609.493688    3      1      
iter:  11  22:55:52  -5.74  -4.40  -609.493368    2      1      
iter:  12  22:57:53  -5.74  -4.45  -609.493298    3      1      
iter:  13  22:59:52  -6.11  -4.72  -609.493325    2      1      
iter:  14  23:01:49  -6.38  -4.86  -609.493258    2      1      
iter:  15  23:03:49  -6.78  -4.94  -609.493262    2      1      
iter:  16  23:05:50  -7.11  -5.02  -609.493228    2      1      
iter:  17  23:07:51  -7.20  -5.06  -609.493319    2      1      
iter:  18  23:09:50  -7.51  -5.24  -609.493260    2      1      

Converged after 18 iterations.

Dipole moment: (-53.286883, -55.565042, 1.324688) |e|*Ang

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

Kinetic:       +637.587556
Potential:     -794.567449
External:        +0.000000
XC:            -483.135357
Entropy (-ST):   -0.377375
Local:          +30.810678
--------------------------
Free energy:   -609.681947
Extrapolated:  -609.493260

Fermi level: -5.29574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.71657    0.21897
  0   297     -5.29417    0.11023
  0   298     -5.17776    0.05224
  0   299     -5.10956    0.02989

  1   296     -5.74378    0.43947
  1   297     -5.32999    0.25991
  1   298     -5.16901    0.09765
  1   299     -5.13351    0.07328



Forces in eV/Ang:
  0 O    -0.00000    0.00625    2.25461
  1 Ti    0.00000   -0.05002   -3.65762
  2 Ti    0.00000   -0.00357    2.99112
  3 O    -2.48661    0.00358   -0.94138
  4 O     2.48661    0.00358   -0.94138
  5 O    -0.00000    0.00234    1.45235
  6 O    -0.00000    0.01296   -1.51096
  7 Ti   -0.00000    0.02163    1.96116
  8 Ti   -0.00000    0.00048   -1.44840
  9 O    -0.84866    0.06548    0.17819
 10 O     0.84866    0.06548    0.17819
 11 O     0.00000   -0.01231   -0.83674
 12 O     0.00000   -0.07824    0.12166
 13 Ti   -0.00000    0.47444    0.00282
 14 Ti   -0.00000    0.05569   -0.61518
 15 O    -0.04524   -0.10644    0.06099
 16 O     0.04524   -0.10644    0.06099
 17 O     0.00000   -0.07269   -1.38299
 18 O    -0.00000    0.01993    0.74827
 19 Ti   -0.00000    0.25769   -0.87397
 20 Ru    0.00000   -0.85338    0.04840
 21 O     0.41233   -0.89408    0.23579
 22 O    -0.41233   -0.89408    0.23579
 23 O    -0.00000    0.24915    0.30468
 24 O     0.00000   -0.01043    2.24463
 25 Ti   -0.00000    0.02312   -3.67318
 26 Ti   -0.00000    0.00552    2.99167
 27 O    -2.48403   -0.00093   -0.93979
 28 O     2.48403   -0.00093   -0.93979
 29 O     0.00000   -0.00938    1.37836
 30 O     0.00000   -0.00874   -1.50591
 31 Ti    0.00000   -0.03578    1.96696
 32 Ti   -0.00000    0.18520   -1.69146
 33 O    -0.90210   -0.00982    0.22970
 34 O     0.90210   -0.00982    0.22970
 35 O     0.00000   -0.00609   -0.72646
 36 O    -0.00000    0.03838    0.23776
 37 Ti    0.00000   -0.47068    0.04005
 38 Ti    0.00000   -0.11150   -0.61400
 39 O    -0.10683    0.09403    0.04540
 40 O     0.10683    0.09403    0.04540
 41 O    -0.00000    0.15288    0.46585
 42 O    -0.00000    0.12601    0.59678
 43 Ti    0.00000   -0.44645   -0.95438
 44 Ti    0.00000   -1.20874   -2.28411
 45 O    -0.21218    2.09756    0.84089
 46 O     0.21218    2.09756    0.84089
 47 O    -0.00000    0.35050    0.85028
 48 O    -0.00000    0.00529    2.23943
 49 Ti   -0.00000    0.02573   -3.62364
 50 Ti    0.00000   -0.00191    2.99679
 51 O    -2.48841   -0.00241   -0.94197
 52 O     2.48841   -0.00241   -0.94197
 53 O    -0.00000    0.01703    1.30251
 54 O    -0.00000    0.00061   -1.51104
 55 Ti   -0.00000    0.01374    1.93951
 56 Ti    0.00000   -0.19308   -1.57740
 57 O    -0.83381   -0.02677    0.12940
 58 O     0.83381   -0.02677    0.12940
 59 O    -0.00000    0.07144   -0.72018
 60 O     0.00000   -0.05815    0.25696
 61 Ti   -0.00000    0.01928   -0.54794
 62 Ti   -0.00000    0.11543   -0.64288
 63 O    -0.00129    0.02383    0.16454
 64 O     0.00129    0.02383    0.16454
 65 O     0.00000   -0.14519    0.62378
 66 O     0.00000   -0.35373    0.67611
 67 Ti   -0.00000    0.29952   -0.93847
 68 Ti   -0.00000    2.48982   -1.15024
 69 O    -0.46914   -1.49296    1.06765
 70 O     0.46914   -1.49296    1.06765
 71 O     0.00000   -0.59328    0.46558
 72 N    -0.00000    5.66329   -1.97465
 73 N    -0.00000    0.54310    0.52795
 74 O     0.00000   -5.87725    1.30976

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                N                 
          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    1.012276   25.385426    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.132026   24.978911    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.474541   24.650342    ( 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  23:21:27  -2.04   +inf  -609.555398    3      1      
iter:   2  23:23:33  -2.84  -3.17  -609.533734    3      1      
iter:   3  23:25:35  -3.11  -3.31  -609.532591    3      1      
iter:   4  23:27:40  -3.24  -3.32  -609.514316    3      1      
iter:   5  23:29:42  -3.91  -3.74  -609.517032    3      1      
iter:   6  23:31:48  -4.05  -3.90  -609.516013    3      1      
iter:   7  23:33:51  -4.26  -4.00  -609.513748    2      1      
iter:   8  23:35:55  -4.76  -4.09  -609.512939    3      1      
iter:   9  23:37:58  -5.02  -4.16  -609.513474    3      1      
iter:  10  23:40:02  -5.41  -4.26  -609.514496    2      1      
iter:  11  23:42:02  -5.65  -4.39  -609.514174    2      1      
iter:  12  23:44:04  -5.71  -4.47  -609.514275    3      1      
iter:  13  23:46:06  -6.02  -4.72  -609.514175    2      1      
iter:  14  23:48:09  -6.38  -4.82  -609.514085    2      1      
iter:  15  23:50:11  -6.63  -4.92  -609.514082    2      1      
iter:  16  23:52:11  -6.94  -5.12  -609.514009    2      1      
iter:  17  23:54:13  -7.37  -5.17  -609.514112    2      1      
iter:  18  23:56:05  -7.71  -5.32  -609.514079    2      1      

Converged after 18 iterations.

Dipole moment: (-53.286834, -55.446877, 1.337240) |e|*Ang

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

Kinetic:       +637.737504
Potential:     -794.703474
External:        +0.000000
XC:            -483.178882
Entropy (-ST):   -0.377076
Local:          +30.819311
--------------------------
Free energy:   -609.702617
Extrapolated:  -609.514079

Fermi level: -5.28306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.70504    0.21900
  0   297     -5.28307    0.11112
  0   298     -5.16684    0.05295
  0   299     -5.09165    0.02856

  1   296     -5.73222    0.43952
  1   297     -5.31771    0.26034
  1   298     -5.15770    0.09870
  1   299     -5.11758    0.07131



Forces in eV/Ang:
  0 O    -0.00000    0.00625    2.25475
  1 Ti    0.00000   -0.05003   -3.65772
  2 Ti    0.00000   -0.00359    2.99116
  3 O    -2.48681    0.00358   -0.94135
  4 O     2.48681    0.00358   -0.94135
  5 O    -0.00000    0.00235    1.45267
  6 O    -0.00000    0.01297   -1.51054
  7 Ti   -0.00000    0.02155    1.96037
  8 Ti   -0.00000    0.00035   -1.44942
  9 O    -0.84865    0.06548    0.17818
 10 O     0.84865    0.06548    0.17818
 11 O     0.00000   -0.01230   -0.83650
 12 O     0.00000   -0.07775    0.12172
 13 Ti   -0.00000    0.47498    0.00396
 14 Ti   -0.00000    0.05521   -0.61579
 15 O    -0.04586   -0.10672    0.06096
 16 O     0.04586   -0.10672    0.06096
 17 O     0.00000   -0.06983   -1.39056
 18 O    -0.00000    0.01989    0.74979
 19 Ti   -0.00000    0.25363   -0.87877
 20 Ru    0.00000   -0.85871    0.05228
 21 O     0.41399   -0.89576    0.23663
 22 O    -0.41399   -0.89576    0.23663
 23 O    -0.00000    0.25143    0.30962
 24 O     0.00000   -0.01044    2.24478
 25 Ti   -0.00000    0.02310   -3.67331
 26 Ti   -0.00000    0.00553    2.99171
 27 O    -2.48422   -0.00093   -0.93976
 28 O     2.48422   -0.00093   -0.93976
 29 O     0.00000   -0.00939    1.37877
 30 O     0.00000   -0.00875   -1.50551
 31 Ti    0.00000   -0.03579    1.96607
 32 Ti   -0.00000    0.18530   -1.69264
 33 O    -0.90207   -0.00979    0.22967
 34 O     0.90207   -0.00979    0.22967
 35 O     0.00000   -0.00604   -0.72616
 36 O    -0.00000    0.03884    0.23849
 37 Ti    0.00000   -0.47355    0.04000
 38 Ti    0.00000   -0.11166   -0.61492
 39 O    -0.10726    0.09453    0.04532
 40 O     0.10726    0.09453    0.04532
 41 O    -0.00000    0.15344    0.46907
 42 O    -0.00000    0.12576    0.59816
 43 Ti    0.00000   -0.44383   -0.96036
 44 Ti    0.00000   -1.21995   -2.25948
 45 O    -0.21033    2.09820    0.83928
 46 O     0.21033    2.09820    0.83928
 47 O    -0.00000    0.34920    0.85210
 48 O    -0.00000    0.00530    2.23957
 49 Ti   -0.00000    0.02576   -3.62375
 50 Ti    0.00000   -0.00190    2.99685
 51 O    -2.48861   -0.00241   -0.94194
 52 O     2.48861   -0.00241   -0.94194
 53 O    -0.00000    0.01703    1.30285
 54 O    -0.00000    0.00061   -1.51064
 55 Ti   -0.00000    0.01383    1.93877
 56 Ti    0.00000   -0.19308   -1.57832
 57 O    -0.83380   -0.02678    0.12942
 58 O     0.83380   -0.02678    0.12942
 59 O    -0.00000    0.07138   -0.71995
 60 O     0.00000   -0.05865    0.25731
 61 Ti   -0.00000    0.02114   -0.54868
 62 Ti   -0.00000    0.11615   -0.64311
 63 O    -0.00110    0.02366    0.16469
 64 O     0.00110    0.02366    0.16469
 65 O     0.00000   -0.14584    0.62284
 66 O     0.00000   -0.35393    0.67738
 67 Ti   -0.00000    0.30042   -0.94151
 68 Ti   -0.00000    2.49345   -1.14991
 69 O    -0.46778   -1.49331    1.06571
 70 O     0.46778   -1.49331    1.06571
 71 O     0.00000   -0.59284    0.46659
 72 N    -0.00000    5.59982   -2.13745
 73 N    -0.00000    0.46056    0.73203
 74 O     0.00000   -5.78683    1.23681

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                N                 
          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    1.051913   25.390807    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.160561   24.954026    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.500148   24.631161    ( 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  00:10:59  -2.06   +inf  -609.589612    4      1      
iter:   2  00:13:02  -2.87  -3.16  -609.567666    2      1      
iter:   3  00:15:09  -3.16  -3.29  -609.565545    3      1      
iter:   4  00:17:14  -3.24  -3.32  -609.546347    3      1      
iter:   5  00:19:17  -3.89  -3.70  -609.550709    3      1      
iter:   6  00:21:19  -4.07  -3.86  -609.549262    3      1      
iter:   7  00:23:22  -4.25  -3.96  -609.545938    2      1      
iter:   8  00:25:23  -4.75  -4.07  -609.545398    3      1      
iter:   9  00:27:21  -4.96  -4.14  -609.546270    3      1      
iter:  10  00:29:20  -5.34  -4.29  -609.546746    3      1      
iter:  11  00:31:19  -5.62  -4.39  -609.546393    2      1      
iter:  12  00:33:18  -5.75  -4.43  -609.546691    3      1      
iter:  13  00:35:21  -6.00  -4.69  -609.546635    2      1      
iter:  14  00:37:21  -6.32  -4.75  -609.546445    2      1      
iter:  15  00:39:18  -6.56  -4.88  -609.546426    2      1      
iter:  16  00:41:02  -6.95  -5.01  -609.546506    2      1      
iter:  17  00:42:48  -7.31  -5.06  -609.546395    2      1      
iter:  18  00:44:29  -7.35  -5.13  -609.546447    2      1      
iter:  19  00:45:54  -7.61  -5.38  -609.546416    2      1      

Converged after 19 iterations.

Dipole moment: (-53.286796, -55.340429, 1.340180) |e|*Ang

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

Kinetic:       +637.947529
Potential:     -794.867240
External:        +0.000000
XC:            -483.253299
Entropy (-ST):   -0.377756
Local:          +30.815472
--------------------------
Free energy:   -609.735295
Extrapolated:  -609.546416

Fermi level: -5.27993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.70228    0.21901
  0   297     -5.28139    0.11192
  0   298     -5.16538    0.05362
  0   299     -5.08300    0.02722

  1   296     -5.72946    0.43954
  1   297     -5.31496    0.26075
  1   298     -5.15580    0.09965
  1   299     -5.11100    0.06928



Forces in eV/Ang:
  0 O    -0.00000    0.00626    2.25498
  1 Ti    0.00000   -0.05004   -3.65790
  2 Ti    0.00000   -0.00359    2.99119
  3 O    -2.48692    0.00359   -0.94131
  4 O     2.48692    0.00359   -0.94131
  5 O    -0.00000    0.00237    1.45311
  6 O    -0.00000    0.01298   -1.51029
  7 Ti   -0.00000    0.02159    1.96034
  8 Ti   -0.00000    0.00031   -1.44973
  9 O    -0.84867    0.06550    0.17832
 10 O     0.84867    0.06550    0.17832
 11 O     0.00000   -0.01226   -0.83621
 12 O     0.00000   -0.07713    0.12208
 13 Ti   -0.00000    0.47577    0.00490
 14 Ti   -0.00000    0.05488   -0.61622
 15 O    -0.04613   -0.10686    0.06089
 16 O     0.04613   -0.10686    0.06089
 17 O     0.00000   -0.06643   -1.39606
 18 O    -0.00000    0.02005    0.75020
 19 Ti   -0.00000    0.25078   -0.88056
 20 Ru    0.00000   -0.86481    0.05250
 21 O     0.41456   -0.89627    0.23670
 22 O    -0.41456   -0.89627    0.23670
 23 O    -0.00000    0.25376    0.31161
 24 O     0.00000   -0.01043    2.24502
 25 Ti   -0.00000    0.02309   -3.67353
 26 Ti   -0.00000    0.00553    2.99172
 27 O    -2.48433   -0.00093   -0.93972
 28 O     2.48433   -0.00093   -0.93972
 29 O     0.00000   -0.00939    1.37929
 30 O     0.00000   -0.00876   -1.50527
 31 Ti    0.00000   -0.03585    1.96601
 32 Ti   -0.00000    0.18526   -1.69333
 33 O    -0.90209   -0.00976    0.22982
 34 O     0.90209   -0.00976    0.22982
 35 O     0.00000   -0.00603   -0.72578
 36 O    -0.00000    0.03920    0.23971
 37 Ti    0.00000   -0.47728    0.03940
 38 Ti    0.00000   -0.11218   -0.61584
 39 O    -0.10724    0.09497    0.04525
 40 O     0.10724    0.09497    0.04525
 41 O    -0.00000    0.15379    0.47295
 42 O    -0.00000    0.12544    0.59870
 43 Ti    0.00000   -0.44184   -0.96397
 44 Ti    0.00000   -1.23206   -2.23305
 45 O    -0.21035    2.09858    0.83731
 46 O     0.21035    2.09858    0.83731
 47 O    -0.00000    0.34784    0.85165
 48 O    -0.00000    0.00529    2.23980
 49 Ti   -0.00000    0.02578   -3.62398
 50 Ti    0.00000   -0.00189    2.99686
 51 O    -2.48872   -0.00241   -0.94190
 52 O     2.48872   -0.00241   -0.94190
 53 O    -0.00000    0.01703    1.30329
 54 O    -0.00000    0.00061   -1.51040
 55 Ti   -0.00000    0.01386    1.93868
 56 Ti    0.00000   -0.19301   -1.57874
 57 O    -0.83382   -0.02682    0.12955
 58 O     0.83382   -0.02682    0.12955
 59 O    -0.00000    0.07134   -0.71966
 60 O     0.00000   -0.05902    0.25782
 61 Ti   -0.00000    0.02352   -0.55021
 62 Ti   -0.00000    0.11705   -0.64350
 63 O    -0.00057    0.02341    0.16475
 64 O     0.00057    0.02341    0.16475
 65 O     0.00000   -0.14648    0.62179
 66 O     0.00000   -0.35408    0.67766
 67 Ti   -0.00000    0.30106   -0.94236
 68 Ti   -0.00000    2.49724   -1.14862
 69 O    -0.46709   -1.49419    1.06318
 70 O     0.46709   -1.49419    1.06318
 71 O     0.00000   -0.59285    0.46573
 72 N    -0.00000    5.55450   -2.33531
 73 N    -0.00000    0.55846    0.93904
 74 O     0.00000   -5.69197    1.12909

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                N                 
          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    1.091631   25.395545    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.189311   24.929576    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.522459   24.614107    ( 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  -2.09   +inf  -609.648039    4      1      
iter:   2  00:52:36  -2.89  -3.11  -609.623006    2      1      
iter:   3  00:54:39  -3.30  -3.23  -609.621927    2      1      
iter:   4  00:56:41  -3.20  -3.32  -609.598684    3      1      
iter:   5  00:58:44  -3.85  -3.61  -609.606276    3      1      
iter:   6  01:00:49  -4.07  -3.80  -609.604603    3      1      
iter:   7  01:02:51  -4.23  -3.87  -609.599419    3      1      
iter:   8  01:04:52  -4.67  -4.02  -609.599356    3      1      
iter:   9  01:06:54  -4.93  -4.11  -609.599572    3      1      
iter:  10  01:08:57  -5.24  -4.21  -609.599259    2      1      
iter:  11  01:10:59  -5.49  -4.22  -609.600265    2      1      
iter:  12  01:13:00  -5.79  -4.40  -609.600235    3      1      
iter:  13  01:15:01  -5.90  -4.52  -609.600055    2      1      
iter:  14  01:17:00  -6.18  -4.70  -609.599981    2      1      
iter:  15  01:18:53  -6.46  -4.84  -609.599935    2      1      
iter:  16  01:20:47  -6.86  -4.95  -609.599889    2      1      
iter:  17  01:22:34  -7.07  -5.05  -609.599981    2      1      
iter:  18  01:24:11  -7.26  -5.07  -609.599930    2      1      
iter:  19  01:25:42  -7.53  -5.18  -609.599966    2      1      

Converged after 19 iterations.

Dipole moment: (-53.286829, -55.240752, 1.333663) |e|*Ang

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

Kinetic:       +638.244941
Potential:     -795.090049
External:        +0.000000
XC:            -483.373304
Entropy (-ST):   -0.378718
Local:          +30.807805
--------------------------
Free energy:   -609.789325
Extrapolated:  -609.599966

Fermi level: -5.28574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.70828    0.21902
  0   297     -5.28818    0.11246
  0   298     -5.17309    0.05440
  0   299     -5.08335    0.02594

  1   296     -5.73544    0.43955
  1   297     -5.32128    0.26130
  1   298     -5.16302    0.10074
  1   299     -5.11223    0.06664



Forces in eV/Ang:
  0 O    -0.00000    0.00627    2.25557
  1 Ti    0.00000   -0.05004   -3.65800
  2 Ti    0.00000   -0.00359    2.99097
  3 O    -2.48678    0.00359   -0.94105
  4 O     2.48678    0.00359   -0.94105
  5 O    -0.00000    0.00239    1.45347
  6 O    -0.00000    0.01300   -1.50997
  7 Ti   -0.00000    0.02163    1.95988
  8 Ti   -0.00000    0.00024   -1.45057
  9 O    -0.84878    0.06550    0.17840
 10 O     0.84878    0.06550    0.17840
 11 O     0.00000   -0.01221   -0.83590
 12 O     0.00000   -0.07633    0.12282
 13 Ti   -0.00000    0.47636    0.00606
 14 Ti   -0.00000    0.05440   -0.61559
 15 O    -0.04620   -0.10701    0.06080
 16 O     0.04620   -0.10701    0.06080
 17 O     0.00000   -0.06301   -1.40143
 18 O    -0.00000    0.02050    0.74975
 19 Ti   -0.00000    0.24766   -0.88010
 20 Ru    0.00000   -0.87317    0.05781
 21 O     0.41436   -0.89646    0.23502
 22 O    -0.41436   -0.89646    0.23502
 23 O    -0.00000    0.25746    0.31146
 24 O     0.00000   -0.01043    2.24561
 25 Ti   -0.00000    0.02304   -3.67366
 26 Ti   -0.00000    0.00552    2.99149
 27 O    -2.48418   -0.00093   -0.93946
 28 O     2.48418   -0.00093   -0.93946
 29 O     0.00000   -0.00939    1.37980
 30 O     0.00000   -0.00877   -1.50494
 31 Ti    0.00000   -0.03595    1.96552
 32 Ti   -0.00000    0.18523   -1.69460
 33 O    -0.90220   -0.00970    0.22992
 34 O     0.90220   -0.00970    0.22992
 35 O     0.00000   -0.00599   -0.72538
 36 O    -0.00000    0.03972    0.24148
 37 Ti    0.00000   -0.48141    0.03835
 38 Ti    0.00000   -0.11262   -0.61584
 39 O    -0.10693    0.09552    0.04516
 40 O     0.10693    0.09552    0.04516
 41 O    -0.00000    0.15395    0.47863
 42 O    -0.00000    0.12511    0.59866
 43 Ti    0.00000   -0.44077   -0.96554
 44 Ti    0.00000   -1.24365   -2.20716
 45 O    -0.21228    2.10040    0.83654
 46 O     0.21228    2.10040    0.83654
 47 O    -0.00000    0.34592    0.85132
 48 O    -0.00000    0.00528    2.24038
 49 Ti   -0.00000    0.02582   -3.62413
 50 Ti    0.00000   -0.00188    2.99663
 51 O    -2.48857   -0.00241   -0.94165
 52 O     2.48857   -0.00241   -0.94165
 53 O    -0.00000    0.01702    1.30368
 54 O    -0.00000    0.00061   -1.51007
 55 Ti   -0.00000    0.01391    1.93820
 56 Ti    0.00000   -0.19291   -1.57962
 57 O    -0.83393   -0.02687    0.12965
 58 O     0.83393   -0.02687    0.12965
 59 O    -0.00000    0.07126   -0.71936
 60 O     0.00000   -0.05959    0.25863
 61 Ti   -0.00000    0.02659   -0.55188
 62 Ti   -0.00000    0.11798   -0.64268
 63 O     0.00022    0.02310    0.16475
 64 O    -0.00022    0.02310    0.16475
 65 O     0.00000   -0.14715    0.62061
 66 O     0.00000   -0.35418    0.67704
 67 Ti   -0.00000    0.30257   -0.94168
 68 Ti   -0.00000    2.50264   -1.14599
 69 O    -0.46665   -1.49570    1.06102
 70 O     0.46665   -1.49570    1.06102
 71 O     0.00000   -0.59345    0.46351
 72 N    -0.00000    5.50319   -2.48588
 73 N    -0.00000    0.48302    1.18091
 74 O     0.00000   -5.52162    1.05401

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
                NN                
          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    1.131399   25.399850    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.216794   24.906169    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.542052   24.599534    ( 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  -2.12   +inf  -609.720783    4      1      
iter:   2  01:32:25  -2.92  -3.07  -609.692033    2      1      
iter:   3  01:34:30  -3.34  -3.19  -609.689344    2      1      
iter:   4  01:36:34  -3.17  -3.30  -609.660655    3      1      
iter:   5  01:38:34  -3.81  -3.54  -609.671308    3      1      
iter:   6  01:40:35  -4.06  -3.74  -609.669088    3      1      
iter:   7  01:42:36  -4.20  -3.81  -609.662471    3      1      
iter:   8  01:44:35  -4.69  -3.97  -609.660987    3      1      
iter:   9  01:46:35  -4.95  -4.00  -609.661840    2      1      
iter:  10  01:48:34  -5.26  -4.07  -609.661675    3      1      
iter:  11  01:50:37  -5.49  -4.16  -609.662805    3      1      
iter:  12  01:52:38  -5.63  -4.30  -609.663223    3      1      
iter:  13  01:54:38  -5.80  -4.47  -609.662965    3      1      
iter:  14  01:56:38  -6.17  -4.58  -609.662441    2      1      
iter:  15  01:58:36  -6.39  -4.72  -609.662632    2      1      
iter:  16  02:00:23  -6.62  -4.81  -609.662602    2      1      
iter:  17  02:02:00  -6.94  -4.92  -609.662665    2      1      
iter:  18  02:03:29  -7.17  -4.98  -609.662655    2      1      
iter:  19  02:04:49  -7.34  -5.13  -609.662645    2      1      
iter:  20  02:06:19  -7.66  -5.23  -609.662630    2      1      

Converged after 20 iterations.

Dipole moment: (-53.286812, -55.150937, 1.322677) |e|*Ang

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

Kinetic:       +638.719133
Potential:     -795.453600
External:        +0.000000
XC:            -483.545540
Entropy (-ST):   -0.379989
Local:          +30.807371
--------------------------
Free energy:   -609.852625
Extrapolated:  -609.662630

Fermi level: -5.29634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.71843    0.21901
  0   297     -5.29934    0.11278
  0   298     -5.18539    0.05510
  0   299     -5.08929    0.02489

  1   296     -5.74558    0.43952
  1   297     -5.33232    0.26177
  1   298     -5.17483    0.10169
  1   299     -5.11839    0.06416



Forces in eV/Ang:
  0 O    -0.00000    0.00627    2.25552
  1 Ti    0.00000   -0.05005   -3.65889
  2 Ti    0.00000   -0.00359    2.99016
  3 O    -2.48674    0.00359   -0.94104
  4 O     2.48674    0.00359   -0.94104
  5 O    -0.00000    0.00241    1.45393
  6 O    -0.00000    0.01300   -1.50962
  7 Ti   -0.00000    0.02166    1.95988
  8 Ti   -0.00000    0.00019   -1.45086
  9 O    -0.84883    0.06549    0.17870
 10 O     0.84883    0.06549    0.17870
 11 O     0.00000   -0.01216   -0.83566
 12 O     0.00000   -0.07553    0.12367
 13 Ti   -0.00000    0.47710    0.00700
 14 Ti   -0.00000    0.05388   -0.61528
 15 O    -0.04621   -0.10708    0.06088
 16 O     0.04621   -0.10708    0.06088
 17 O     0.00000   -0.05989   -1.40480
 18 O    -0.00000    0.02110    0.74900
 19 Ti   -0.00000    0.24549   -0.87639
 20 Ru    0.00000   -0.88238    0.06070
 21 O     0.41356   -0.89564    0.23383
 22 O    -0.41356   -0.89564    0.23383
 23 O    -0.00000    0.26103    0.31103
 24 O     0.00000   -0.01044    2.24558
 25 Ti   -0.00000    0.02302   -3.67461
 26 Ti   -0.00000    0.00552    2.99068
 27 O    -2.48414   -0.00093   -0.93945
 28 O     2.48414   -0.00093   -0.93945
 29 O     0.00000   -0.00939    1.38041
 30 O     0.00000   -0.00876   -1.50460
 31 Ti    0.00000   -0.03603    1.96548
 32 Ti   -0.00000    0.18518   -1.69547
 33 O    -0.90225   -0.00963    0.23023
 34 O     0.90225   -0.00963    0.23023
 35 O     0.00000   -0.00596   -0.72496
 36 O    -0.00000    0.04024    0.24345
 37 Ti    0.00000   -0.48584    0.03691
 38 Ti    0.00000   -0.11313   -0.61634
 39 O    -0.10652    0.09598    0.04529
 40 O     0.10652    0.09598    0.04529
 41 O    -0.00000    0.15389    0.48424
 42 O    -0.00000    0.12469    0.59830
 43 Ti    0.00000   -0.44060   -0.96449
 44 Ti    0.00000   -1.25372   -2.18429
 45 O    -0.21543    2.10172    0.83706
 46 O     0.21543    2.10172    0.83706
 47 O    -0.00000    0.34392    0.85078
 48 O    -0.00000    0.00527    2.24033
 49 Ti   -0.00000    0.02586   -3.62508
 50 Ti    0.00000   -0.00188    2.99582
 51 O    -2.48854   -0.00242   -0.94164
 52 O     2.48854   -0.00242   -0.94164
 53 O    -0.00000    0.01700    1.30416
 54 O    -0.00000    0.00059   -1.50973
 55 Ti   -0.00000    0.01396    1.93810
 56 Ti    0.00000   -0.19281   -1.58003
 57 O    -0.83400   -0.02693    0.12994
 58 O     0.83400   -0.02693    0.12994
 59 O    -0.00000    0.07119   -0.71907
 60 O     0.00000   -0.06012    0.25945
 61 Ti   -0.00000    0.02984   -0.55399
 62 Ti   -0.00000    0.11905   -0.64243
 63 O     0.00105    0.02278    0.16487
 64 O    -0.00105    0.02278    0.16487
 65 O     0.00000   -0.14780    0.61951
 66 O     0.00000   -0.35429    0.67607
 67 Ti   -0.00000    0.30453   -0.93865
 68 Ti   -0.00000    2.50793   -1.14223
 69 O    -0.46645   -1.49725    1.05932
 70 O     0.46645   -1.49725    1.05932
 71 O     0.00000   -0.59444    0.46098
 72 N    -0.00000    5.27257   -2.64997
 73 N    -0.00000    0.42122    1.43180
 74 O     0.00000   -5.29013    0.91316

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
                NN                
          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    1.171215   25.403676    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.243068   24.882816    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.558409   24.587204    ( 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  02:10:59  -2.14   +inf  -609.809030    4      1      
iter:   2  02:13:00  -2.92  -3.02  -609.772554    3      1      
iter:   3  02:15:00  -3.37  -3.13  -609.768740    2      1      
iter:   4  02:17:00  -3.12  -3.28  -609.732138    3      1      
iter:   5  02:19:03  -3.75  -3.46  -609.746976    4      1      
iter:   6  02:21:02  -4.00  -3.65  -609.743862    3      1      
iter:   7  02:23:01  -4.15  -3.73  -609.735708    3      1      
iter:   8  02:25:03  -4.59  -3.91  -609.733538    3      1      
iter:   9  02:27:06  -4.86  -3.94  -609.734145    2      1      
iter:  10  02:29:08  -5.19  -4.02  -609.733971    3      1      
iter:  11  02:31:08  -5.38  -4.09  -609.735909    3      1      
iter:  12  02:33:11  -5.49  -4.23  -609.735658    3      1      
iter:  13  02:35:15  -5.93  -4.40  -609.735433    2      1      
iter:  14  02:37:15  -5.95  -4.46  -609.734845    2      1      
iter:  15  02:39:19  -6.31  -4.72  -609.735115    2      1      
iter:  16  02:41:21  -6.55  -4.80  -609.735166    1      1      
iter:  17  02:43:18  -6.84  -4.87  -609.735194    2      1      
iter:  18  02:44:58  -6.99  -4.96  -609.735112    2      1      
iter:  19  02:46:36  -7.17  -5.10  -609.735173    2      1      
iter:  20  02:48:14  -7.60  -5.20  -609.735159    2      1      

Converged after 20 iterations.

Dipole moment: (-53.286814, -55.069031, 1.308591) |e|*Ang

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

Kinetic:       +639.463774
Potential:     -796.040730
External:        +0.000000
XC:            -483.781671
Entropy (-ST):   -0.380960
Local:          +30.813948
--------------------------
Free energy:   -609.925639
Extrapolated:  -609.735159

Fermi level: -5.30942

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.73132    0.21900
  0   297     -5.31255    0.11285
  0   298     -5.20017    0.05581
  0   299     -5.09824    0.02399

  1   296     -5.75846    0.43951
  1   297     -5.34583    0.26224
  1   298     -5.18918    0.10269
  1   299     -5.12662    0.06154



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25632
  1 Ti    0.00000   -0.05005   -3.65921
  2 Ti    0.00000   -0.00360    2.98970
  3 O    -2.48688    0.00359   -0.94079
  4 O     2.48688    0.00359   -0.94079
  5 O    -0.00000    0.00243    1.45456
  6 O    -0.00000    0.01302   -1.50926
  7 Ti   -0.00000    0.02161    1.95919
  8 Ti   -0.00000    0.00010   -1.45189
  9 O    -0.84890    0.06546    0.17872
 10 O     0.84890    0.06546    0.17872
 11 O     0.00000   -0.01212   -0.83556
 12 O     0.00000   -0.07476    0.12405
 13 Ti   -0.00000    0.47734    0.00774
 14 Ti   -0.00000    0.05334   -0.61462
 15 O    -0.04629   -0.10728    0.06058
 16 O     0.04629   -0.10728    0.06058
 17 O     0.00000   -0.05676   -1.40900
 18 O    -0.00000    0.02188    0.74789
 19 Ti   -0.00000    0.24256   -0.87428
 20 Ru    0.00000   -0.89290    0.06463
 21 O     0.41312   -0.89542    0.23095
 22 O    -0.41312   -0.89542    0.23095
 23 O    -0.00000    0.26520    0.30804
 24 O     0.00000   -0.01044    2.24639
 25 Ti   -0.00000    0.02297   -3.67498
 26 Ti   -0.00000    0.00552    2.99023
 27 O    -2.48427   -0.00093   -0.93919
 28 O     2.48427   -0.00093   -0.93919
 29 O     0.00000   -0.00939    1.38122
 30 O     0.00000   -0.00875   -1.50422
 31 Ti    0.00000   -0.03606    1.96475
 32 Ti   -0.00000    0.18523   -1.69696
 33 O    -0.90232   -0.00954    0.23025
 34 O     0.90232   -0.00954    0.23025
 35 O     0.00000   -0.00591   -0.72476
 36 O    -0.00000    0.04083    0.24517
 37 Ti    0.00000   -0.48959    0.03517
 38 Ti    0.00000   -0.11343   -0.61632
 39 O    -0.10620    0.09659    0.04505
 40 O     0.10620    0.09659    0.04505
 41 O    -0.00000    0.15387    0.49023
 42 O    -0.00000    0.12431    0.59778
 43 Ti    0.00000   -0.44042   -0.96530
 44 Ti    0.00000   -1.26118   -2.16554
 45 O    -0.21843    2.10466    0.83737
 46 O     0.21843    2.10466    0.83737
 47 O    -0.00000    0.34196    0.84914
 48 O    -0.00000    0.00527    2.24112
 49 Ti   -0.00000    0.02591   -3.62542
 50 Ti    0.00000   -0.00188    2.99538
 51 O    -2.48867   -0.00242   -0.94137
 52 O     2.48867   -0.00242   -0.94137
 53 O    -0.00000    0.01698    1.30482
 54 O    -0.00000    0.00057   -1.50935
 55 Ti   -0.00000    0.01403    1.93743
 56 Ti    0.00000   -0.19276   -1.58102
 57 O    -0.83409   -0.02698    0.13000
 58 O     0.83409   -0.02698    0.13000
 59 O    -0.00000    0.07110   -0.71900
 60 O     0.00000   -0.06072    0.26002
 61 Ti   -0.00000    0.03309   -0.55587
 62 Ti   -0.00000    0.11989   -0.64157
 63 O     0.00192    0.02243    0.16475
 64 O    -0.00192    0.02243    0.16475
 65 O     0.00000   -0.14863    0.61817
 66 O     0.00000   -0.35448    0.67485
 67 Ti   -0.00000    0.30692   -0.93711
 68 Ti   -0.00000    2.51341   -1.13946
 69 O    -0.46612   -1.49913    1.05738
 70 O     0.46612   -1.49913    1.05738
 71 O     0.00000   -0.59558    0.45657
 72 N    -0.00000    4.97060   -2.70925
 73 N    -0.00000    0.46667    1.64637
 74 O     0.00000   -4.97430    0.77797

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                 N                
          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    1.211167   25.405641    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.265406   24.858969    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.554141   24.584125    ( 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  -2.08   +inf  -610.118217    3      1      
iter:   2  02:59:09  -2.85  -2.77  -610.022678    3      1      
iter:   3  03:01:14  -3.30  -2.89  -610.003328    3      1      
iter:   4  03:03:15  -2.92  -3.03  -609.924205    3      1      
iter:   5  03:05:16  -3.26  -3.21  -609.938285    4      1      
iter:   6  03:07:18  -3.33  -3.28  -609.919487    4      1      
iter:   7  03:09:22  -3.92  -3.41  -609.907452    3      1      
iter:   8  03:11:22  -3.97  -3.61  -609.900734    3      1      
iter:   9  03:13:27  -4.71  -3.67  -609.903320    3      1      
iter:  10  03:15:29  -4.74  -3.76  -609.904157    3      1      
iter:  11  03:17:34  -4.87  -3.93  -609.902683    2      1      
iter:  12  03:19:34  -5.00  -4.08  -609.901930    2      1      
iter:  13  03:21:29  -5.41  -4.27  -609.902369    2      1      
iter:  14  03:23:14  -5.88  -4.32  -609.902348    2      1      
iter:  15  03:25:01  -6.04  -4.35  -609.902572    2      1      
iter:  16  03:26:40  -6.17  -4.51  -609.902504    2      1      
iter:  17  03:28:16  -6.49  -4.66  -609.902539    2      1      
iter:  18  03:29:46  -6.54  -4.75  -609.902638    2      1      
iter:  19  03:31:23  -6.99  -4.95  -609.902697    2      1      
iter:  20  03:32:53  -7.21  -5.05  -609.902595    2      1      
iter:  21  03:34:28  -7.45  -5.16  -609.902593    2      1      

Converged after 21 iterations.

Dipole moment: (-53.286689, -54.992355, 1.316410) |e|*Ang

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

Kinetic:       +641.551307
Potential:     -797.656114
External:        +0.000000
XC:            -484.428355
Entropy (-ST):   -0.378712
Local:          +30.819925
--------------------------
Free energy:   -610.091949
Extrapolated:  -609.902593

Fermi level: -5.30038

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.72407    0.21906
  0   297     -5.30308    0.11261
  0   298     -5.19424    0.05712
  0   299     -5.08728    0.02358

  1   296     -5.75115    0.43960
  1   297     -5.33828    0.26384
  1   298     -5.18270    0.10472
  1   299     -5.10880    0.05704



Forces in eV/Ang:
  0 O    -0.00000    0.00629    2.25682
  1 Ti    0.00000   -0.05006   -3.65975
  2 Ti    0.00000   -0.00360    2.98954
  3 O    -2.48713    0.00360   -0.94032
  4 O     2.48713    0.00360   -0.94032
  5 O    -0.00000    0.00246    1.45542
  6 O    -0.00000    0.01304   -1.50842
  7 Ti   -0.00000    0.02160    1.95811
  8 Ti    0.00000   -0.00001   -1.45296
  9 O    -0.84888    0.06550    0.17879
 10 O     0.84888    0.06550    0.17879
 11 O     0.00000   -0.01205   -0.83497
 12 O     0.00000   -0.07397    0.12419
 13 Ti   -0.00000    0.48056    0.01048
 14 Ti   -0.00000    0.05267   -0.61792
 15 O    -0.04791   -0.10769    0.06077
 16 O     0.04791   -0.10769    0.06077
 17 O     0.00000   -0.05494   -1.42326
 18 O    -0.00000    0.02370    0.75212
 19 Ti   -0.00000    0.23544   -0.88013
 20 Ru    0.00000   -0.90970    0.06875
 21 O     0.41746   -0.89860    0.22871
 22 O    -0.41746   -0.89860    0.22871
 23 O    -0.00000    0.27449    0.31524
 24 O     0.00000   -0.01046    2.24690
 25 Ti   -0.00000    0.02292   -3.67558
 26 Ti   -0.00000    0.00550    2.99005
 27 O    -2.48453   -0.00094   -0.93872
 28 O     2.48453   -0.00094   -0.93872
 29 O     0.00000   -0.00942    1.38224
 30 O     0.00000   -0.00877   -1.50342
 31 Ti    0.00000   -0.03615    1.96357
 32 Ti   -0.00000    0.18522   -1.69861
 33 O    -0.90228   -0.00949    0.23032
 34 O     0.90228   -0.00949    0.23032
 35 O     0.00000   -0.00589   -0.72393
 36 O    -0.00000    0.04209    0.24682
 37 Ti    0.00000   -0.49674    0.03531
 38 Ti    0.00000   -0.11434   -0.62077
 39 O    -0.10757    0.09752    0.04533
 40 O     0.10757    0.09752    0.04533
 41 O    -0.00000    0.15411    0.49745
 42 O    -0.00000    0.12281    0.60296
 43 Ti    0.00000   -0.44362   -0.97854
 44 Ti    0.00000   -1.24248   -2.20888
 45 O    -0.21988    2.11212    0.85061
 46 O     0.21988    2.11212    0.85061
 47 O    -0.00000    0.33807    0.86105
 48 O    -0.00000    0.00529    2.24161
 49 Ti   -0.00000    0.02597   -3.62604
 50 Ti    0.00000   -0.00186    2.99521
 51 O    -2.48895   -0.00242   -0.94092
 52 O     2.48895   -0.00242   -0.94092
 53 O    -0.00000    0.01698    1.30569
 54 O    -0.00000    0.00056   -1.50856
 55 Ti   -0.00000    0.01413    1.93629
 56 Ti    0.00000   -0.19264   -1.58205
 57 O    -0.83403   -0.02706    0.13005
 58 O     0.83403   -0.02706    0.13005
 59 O    -0.00000    0.07101   -0.71847
 60 O     0.00000   -0.06213    0.26032
 61 Ti   -0.00000    0.03627   -0.55828
 62 Ti   -0.00000    0.12174   -0.64398
 63 O     0.00190    0.02188    0.16518
 64 O    -0.00190    0.02188    0.16518
 65 O     0.00000   -0.15013    0.61776
 66 O     0.00000   -0.35605    0.67804
 67 Ti   -0.00000    0.31667   -0.94496
 68 Ti   -0.00000    2.52281   -1.14108
 69 O    -0.46118   -1.50039    1.05948
 70 O     0.46118   -1.50039    1.05948
 71 O     0.00000   -0.59790    0.45657
 72 N    -0.00000    4.46859   -2.71531
 73 N    -0.00000    0.29457    2.07739
 74 O     0.00000   -4.41519    0.45500

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                 N                
          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    1.251112   25.407731    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.283726   24.837773    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.546609   24.581276    ( 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  -2.03   +inf  -610.306104    3      1      
iter:   2  03:55:39  -2.79  -2.73  -610.191129    3      1      
iter:   3  03:57:43  -3.24  -2.85  -610.167400    3      1      
iter:   4  03:59:45  -2.91  -2.99  -610.082023    2      1      
iter:   5  04:01:52  -3.20  -3.19  -610.095097    4      1      
iter:   6  04:03:50  -3.22  -3.21  -610.067310    4      1      
iter:   7  04:05:54  -3.63  -3.38  -610.050367    3      1      
iter:   8  04:07:54  -3.98  -3.53  -610.049843    3      1      
iter:   9  04:09:54  -4.56  -3.68  -610.050331    2      1      
iter:  10  04:11:51  -4.64  -3.77  -610.050150    3      1      
iter:  11  04:13:47  -4.84  -3.89  -610.049362    3      1      
iter:  12  04:15:39  -4.94  -4.02  -610.048994    3      1      
iter:  13  04:17:34  -5.27  -4.11  -610.048773    3      1      
iter:  14  04:19:26  -5.48  -4.30  -610.049016    2      1      
iter:  15  04:21:21  -5.98  -4.45  -610.048973    2      1      
iter:  16  04:23:11  -6.14  -4.53  -610.049035    2      1      
iter:  17  04:24:53  -6.37  -4.68  -610.048929    2      1      
iter:  18  04:26:28  -6.53  -4.79  -610.048976    2      1      
iter:  19  04:28:02  -6.80  -4.88  -610.048975    2      1      
iter:  20  04:29:32  -6.93  -5.08  -610.049001    2      1      
iter:  21  04:30:57  -7.29  -5.16  -610.049003    2      1      
iter:  22  04:32:23  -7.26  -5.25  -610.048992    2      1      
iter:  23  04:33:46  -7.61  -5.49  -610.049001    2      1      

Converged after 23 iterations.

Dipole moment: (-53.286602, -54.927370, 1.325453) |e|*Ang

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

Kinetic:       +644.263249
Potential:     -799.756921
External:        +0.000000
XC:            -485.191141
Entropy (-ST):   -0.375812
Local:          +30.823718
--------------------------
Free energy:   -610.236907
Extrapolated:  -610.049001

Fermi level: -5.29066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.71586    0.21910
  0   297     -5.29319    0.11252
  0   298     -5.18681    0.05810
  0   299     -5.07716    0.02350

  1   296     -5.74294    0.43967
  1   297     -5.32983    0.26519
  1   298     -5.17492    0.10628
  1   299     -5.09317    0.05416



Forces in eV/Ang:
  0 O    -0.00000    0.00630    2.25698
  1 Ti    0.00000   -0.05009   -3.66065
  2 Ti    0.00000   -0.00361    2.98927
  3 O    -2.48750    0.00360   -0.94054
  4 O     2.48750    0.00360   -0.94054
  5 O    -0.00000    0.00247    1.45597
  6 O    -0.00000    0.01305   -1.50789
  7 Ti   -0.00000    0.02156    1.95754
  8 Ti    0.00000   -0.00002   -1.45344
  9 O    -0.84865    0.06551    0.17901
 10 O     0.84865    0.06551    0.17901
 11 O     0.00000   -0.01199   -0.83418
 12 O     0.00000   -0.07349    0.12425
 13 Ti   -0.00000    0.48306    0.01216
 14 Ti   -0.00000    0.05223   -0.62196
 15 O    -0.04932   -0.10799    0.06073
 16 O     0.04932   -0.10799    0.06073
 17 O     0.00000   -0.05386   -1.43655
 18 O    -0.00000    0.02521    0.75629
 19 Ti   -0.00000    0.22822   -0.88548
 20 Ru    0.00000   -0.92461    0.06998
 21 O     0.42135   -0.90129    0.22940
 22 O    -0.42135   -0.90129    0.22940
 23 O    -0.00000    0.28208    0.32215
 24 O     0.00000   -0.01046    2.24705
 25 Ti   -0.00000    0.02292   -3.67649
 26 Ti   -0.00000    0.00552    2.98978
 27 O    -2.48489   -0.00093   -0.93894
 28 O     2.48489   -0.00093   -0.93894
 29 O     0.00000   -0.00943    1.38289
 30 O     0.00000   -0.00879   -1.50290
 31 Ti    0.00000   -0.03619    1.96298
 32 Ti   -0.00000    0.18527   -1.69939
 33 O    -0.90207   -0.00945    0.23059
 34 O     0.90207   -0.00945    0.23059
 35 O     0.00000   -0.00581   -0.72301
 36 O    -0.00000    0.04294    0.24795
 37 Ti    0.00000   -0.50192    0.03532
 38 Ti    0.00000   -0.11498   -0.62556
 39 O    -0.10883    0.09822    0.04543
 40 O     0.10883    0.09822    0.04543
 41 O    -0.00000    0.15452    0.50150
 42 O    -0.00000    0.12159    0.60771
 43 Ti    0.00000   -0.44598   -0.99164
 44 Ti    0.00000   -1.22204   -2.24437
 45 O    -0.21954    2.11729    0.86294
 46 O     0.21954    2.11729    0.86294
 47 O    -0.00000    0.33490    0.87201
 48 O    -0.00000    0.00527    2.24177
 49 Ti   -0.00000    0.02601   -3.62696
 50 Ti    0.00000   -0.00187    2.99494
 51 O    -2.48931   -0.00242   -0.94112
 52 O     2.48931   -0.00242   -0.94112
 53 O    -0.00000    0.01697    1.30624
 54 O    -0.00000    0.00057   -1.50805
 55 Ti   -0.00000    0.01421    1.93572
 56 Ti    0.00000   -0.19267   -1.58251
 57 O    -0.83384   -0.02711    0.13030
 58 O     0.83384   -0.02711    0.13030
 59 O    -0.00000    0.07089   -0.71779
 60 O     0.00000   -0.06301    0.26064
 61 Ti   -0.00000    0.03823   -0.56082
 62 Ti   -0.00000    0.12303   -0.64709
 63 O     0.00168    0.02145    0.16545
 64 O    -0.00168    0.02145    0.16545
 65 O     0.00000   -0.15131    0.61711
 66 O     0.00000   -0.35732    0.68099
 67 Ti   -0.00000    0.32523   -0.95178
 68 Ti   -0.00000    2.52956   -1.14170
 69 O    -0.45716   -1.50050    1.06269
 70 O     0.45716   -1.50050    1.06269
 71 O     0.00000   -0.59949    0.45749
 72 N    -0.00000    3.67688   -2.64052
 73 N    -0.00000    0.29840    2.40543
 74 O     0.00000   -3.60233    0.05390

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                 N                
          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    1.291009   25.410599    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.298440   24.817571    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.534051   24.578885    ( 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  04:38:22  -1.94   +inf  -610.462975    4      1      
iter:   2  04:40:22  -2.66  -2.68  -610.320504    3      1      
iter:   3  04:42:22  -3.10  -2.82  -610.292018    3      1      
iter:   4  04:44:18  -2.90  -2.96  -610.203100    2      1      
iter:   5  04:46:15  -3.13  -3.17  -610.207535    4      1      
iter:   6  04:48:13  -3.14  -3.18  -610.175770    4      1      
iter:   7  04:50:11  -3.37  -3.35  -610.157776    3      1      
iter:   8  04:52:11  -3.99  -3.46  -610.160816    3      1      
iter:   9  04:54:12  -4.37  -3.68  -610.158396    3      1      
iter:  10  04:56:13  -4.61  -3.70  -610.160091    3      1      
iter:  11  04:58:15  -4.64  -3.89  -610.157217    3      1      
iter:  12  05:00:18  -5.08  -4.05  -610.157263    3      1      
iter:  13  05:02:18  -5.25  -4.15  -610.157382    2      1      
iter:  14  05:04:10  -5.61  -4.25  -610.157627    3      1      
iter:  15  05:06:02  -5.75  -4.42  -610.157896    2      1      
iter:  16  05:07:54  -6.23  -4.50  -610.157692    2      1      
iter:  17  05:09:41  -6.46  -4.56  -610.157905    2      1      
iter:  18  05:11:26  -6.68  -4.63  -610.157865    2      1      
iter:  19  05:13:01  -6.86  -4.71  -610.158001    2      1      
iter:  20  05:14:36  -6.98  -4.97  -610.157939    2      1      
iter:  21  05:16:08  -7.10  -5.10  -610.157812    2      1      
iter:  22  05:17:37  -7.30  -5.27  -610.157813    2      1      
iter:  23  05:18:54  -7.50  -5.45  -610.157802    2      1      

Converged after 23 iterations.

Dipole moment: (-53.286564, -54.868897, 1.332499) |e|*Ang

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

Kinetic:       +647.740019
Potential:     -802.446654
External:        +0.000000
XC:            -486.093965
Entropy (-ST):   -0.372528
Local:          +30.829063
--------------------------
Free energy:   -610.344066
Extrapolated:  -610.157802

Fermi level: -5.28263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.70931    0.21915
  0   297     -5.28512    0.11250
  0   298     -5.18057    0.05887
  0   299     -5.06943    0.02356

  1   296     -5.73635    0.43974
  1   297     -5.32290    0.26637
  1   298     -5.16844    0.10754
  1   299     -5.08105    0.05225



Forces in eV/Ang:
  0 O    -0.00000    0.00632    2.25717
  1 Ti    0.00000   -0.05014   -3.66136
  2 Ti    0.00000   -0.00360    2.98931
  3 O    -2.48760    0.00360   -0.94042
  4 O     2.48760    0.00360   -0.94042
  5 O    -0.00000    0.00249    1.45650
  6 O    -0.00000    0.01307   -1.50741
  7 Ti   -0.00000    0.02144    1.95702
  8 Ti    0.00000   -0.00003   -1.45384
  9 O    -0.84853    0.06549    0.17918
 10 O     0.84853    0.06549    0.17918
 11 O     0.00000   -0.01192   -0.83342
 12 O     0.00000   -0.07315    0.12434
 13 Ti   -0.00000    0.48534    0.01367
 14 Ti   -0.00000    0.05192   -0.62578
 15 O    -0.05061   -0.10822    0.06089
 16 O     0.05061   -0.10822    0.06089
 17 O     0.00000   -0.05321   -1.44799
 18 O    -0.00000    0.02662    0.76067
 19 Ti   -0.00000    0.22126   -0.89076
 20 Ru    0.00000   -0.93876    0.06654
 21 O     0.42510   -0.90337    0.22998
 22 O    -0.42510   -0.90337    0.22998
 23 O    -0.00000    0.28978    0.33073
 24 O     0.00000   -0.01043    2.24726
 25 Ti   -0.00000    0.02294   -3.67722
 26 Ti   -0.00000    0.00555    2.98986
 27 O    -2.48498   -0.00093   -0.93881
 28 O     2.48498   -0.00093   -0.93881
 29 O     0.00000   -0.00942    1.38350
 30 O     0.00000   -0.00879   -1.50244
 31 Ti    0.00000   -0.03611    1.96242
 32 Ti   -0.00000    0.18539   -1.69993
 33 O    -0.90195   -0.00939    0.23079
 34 O     0.90195   -0.00939    0.23079
 35 O     0.00000   -0.00575   -0.72212
 36 O    -0.00000    0.04366    0.24865
 37 Ti    0.00000   -0.50615    0.03559
 38 Ti    0.00000   -0.11544   -0.63017
 39 O    -0.11008    0.09878    0.04567
 40 O     0.11008    0.09878    0.04567
 41 O    -0.00000    0.15488    0.50418
 42 O    -0.00000    0.12022    0.61275
 43 Ti    0.00000   -0.44825   -1.00438
 44 Ti    0.00000   -1.19877   -2.28163
 45 O    -0.21856    2.12186    0.87573
 46 O     0.21856    2.12186    0.87573
 47 O    -0.00000    0.33115    0.88381
 48 O    -0.00000    0.00523    2.24197
 49 Ti   -0.00000    0.02603   -3.62768
 50 Ti    0.00000   -0.00190    2.99502
 51 O    -2.48939   -0.00243   -0.94099
 52 O     2.48939   -0.00243   -0.94099
 53 O    -0.00000    0.01693    1.30680
 54 O    -0.00000    0.00055   -1.50760
 55 Ti   -0.00000    0.01426    1.93522
 56 Ti    0.00000   -0.19277   -1.58284
 57 O    -0.83373   -0.02716    0.13049
 58 O     0.83373   -0.02716    0.13049
 59 O    -0.00000    0.07078   -0.71710
 60 O     0.00000   -0.06386    0.26085
 61 Ti   -0.00000    0.03963   -0.56298
 62 Ti   -0.00000    0.12402   -0.65007
 63 O     0.00132    0.02108    0.16574
 64 O    -0.00132    0.02108    0.16574
 65 O     0.00000   -0.15222    0.61700
 66 O     0.00000   -0.35839    0.68427
 67 Ti   -0.00000    0.33369   -0.95840
 68 Ti   -0.00000    2.53480   -1.14299
 69 O    -0.45336   -1.50110    1.06561
 70 O     0.45336   -1.50110    1.06561
 71 O     0.00000   -0.60085    0.45869
 72 N    -0.00000    2.49736   -2.35493
 73 N    -0.00000    0.18468    2.62604
 74 O     0.00000   -2.37071   -0.42782

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                 N                
          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    1.330386   25.417635    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.305043   24.796346    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.513397   24.578473    ( 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  05:23:37  -1.86   +inf  -610.539287    4      1      
iter:   2  05:25:39  -2.56  -2.64  -610.367009    4      1      
iter:   3  05:27:39  -3.00  -2.79  -610.333800    3      1      
iter:   4  05:29:39  -2.83  -2.93  -610.241041    3      1      
iter:   5  05:31:38  -3.03  -3.13  -610.236793    4      1      
iter:   6  05:33:37  -3.07  -3.18  -610.207708    4      1      
iter:   7  05:35:37  -3.19  -3.35  -610.189148    3      1      
iter:   8  05:37:39  -4.02  -3.43  -610.192466    3      1      
iter:   9  05:39:38  -4.23  -3.63  -610.191229    3      1      
iter:  10  05:41:41  -4.76  -3.67  -610.192980    3      1      
iter:  11  05:43:40  -4.63  -3.84  -610.190245    3      1      
iter:  12  05:45:38  -5.00  -4.01  -610.188927    3      1      
iter:  13  05:47:34  -5.23  -4.08  -610.189020    3      1      
iter:  14  05:49:32  -5.48  -4.29  -610.189530    2      1      
iter:  15  05:51:32  -5.82  -4.38  -610.189229    2      1      
iter:  16  05:53:30  -6.03  -4.41  -610.189290    3      1      
iter:  17  05:55:30  -6.23  -4.53  -610.189206    2      1      
iter:  18  05:57:21  -6.54  -4.63  -610.189241    2      1      
iter:  19  05:59:13  -6.64  -4.75  -610.189345    2      1      
iter:  20  06:01:03  -6.93  -4.85  -610.189414    2      1      
iter:  21  06:02:48  -7.08  -4.97  -610.189304    2      1      
iter:  22  06:04:35  -7.34  -5.07  -610.189378    2      1      
iter:  23  06:06:19  -7.51  -5.23  -610.189387    2      1      

Converged after 23 iterations.

Dipole moment: (-53.286528, -54.814200, 1.326998) |e|*Ang

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

Kinetic:       +652.161493
Potential:     -805.858590
External:        +0.000000
XC:            -487.145513
Entropy (-ST):   -0.370171
Local:          +30.838308
--------------------------
Free energy:   -610.374472
Extrapolated:  -610.189387

Fermi level: -5.28750

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.71436    0.21915
  0   297     -5.28994    0.11247
  0   298     -5.18658    0.05936
  0   299     -5.07472    0.02365

  1   296     -5.74137    0.43974
  1   297     -5.32856    0.26722
  1   298     -5.17433    0.10837
  1   299     -5.08361    0.05119



Forces in eV/Ang:
  0 O    -0.00000    0.00631    2.25802
  1 Ti    0.00000   -0.05015   -3.66191
  2 Ti    0.00000   -0.00361    2.98852
  3 O    -2.48755    0.00361   -0.94030
  4 O     2.48755    0.00361   -0.94030
  5 O    -0.00000    0.00249    1.45674
  6 O    -0.00000    0.01307   -1.50676
  7 Ti   -0.00000    0.02142    1.95588
  8 Ti    0.00000   -0.00009   -1.45511
  9 O    -0.84844    0.06553    0.17916
 10 O     0.84844    0.06553    0.17916
 11 O     0.00000   -0.01190   -0.83273
 12 O     0.00000   -0.07296    0.12452
 13 Ti   -0.00000    0.48664    0.01436
 14 Ti   -0.00000    0.05157   -0.62841
 15 O    -0.05153   -0.10840    0.06113
 16 O     0.05153   -0.10840    0.06113
 17 O     0.00000   -0.05267   -1.45628
 18 O    -0.00000    0.02780    0.76416
 19 Ti   -0.00000    0.21465   -0.89482
 20 Ru    0.00000   -0.95194    0.06318
 21 O     0.42771   -0.90493    0.22853
 22 O    -0.42771   -0.90493    0.22853
 23 O    -0.00000    0.29587    0.33435
 24 O     0.00000   -0.01046    2.24813
 25 Ti   -0.00000    0.02292   -3.67780
 26 Ti   -0.00000    0.00555    2.98908
 27 O    -2.48494   -0.00094   -0.93870
 28 O     2.48494   -0.00094   -0.93870
 29 O     0.00000   -0.00944    1.38372
 30 O     0.00000   -0.00882   -1.50179
 31 Ti    0.00000   -0.03618    1.96121
 32 Ti   -0.00000    0.18540   -1.70134
 33 O    -0.90186   -0.00943    0.23076
 34 O     0.90186   -0.00943    0.23076
 35 O     0.00000   -0.00574   -0.72137
 36 O    -0.00000    0.04422    0.24929
 37 Ti    0.00000   -0.50852    0.03562
 38 Ti    0.00000   -0.11558   -0.63319
 39 O    -0.11097    0.09919    0.04600
 40 O     0.11097    0.09919    0.04600
 41 O    -0.00000    0.15504    0.50658
 42 O    -0.00000    0.11897    0.61676
 43 Ti    0.00000   -0.44971   -1.01522
 44 Ti    0.00000   -1.17814   -2.30663
 45 O    -0.21751    2.12601    0.88502
 46 O     0.21751    2.12601    0.88502
 47 O    -0.00000    0.32791    0.89073
 48 O    -0.00000    0.00526    2.24283
 49 Ti   -0.00000    0.02606   -3.62825
 50 Ti    0.00000   -0.00190    2.99424
 51 O    -2.48936   -0.00243   -0.94088
 52 O     2.48936   -0.00243   -0.94088
 53 O    -0.00000    0.01697    1.30699
 54 O    -0.00000    0.00059   -1.50696
 55 Ti   -0.00000    0.01436    1.93405
 56 Ti    0.00000   -0.19274   -1.58407
 57 O    -0.83365   -0.02716    0.13047
 58 O     0.83365   -0.02716    0.13047
 59 O    -0.00000    0.07077   -0.71650
 60 O     0.00000   -0.06440    0.26115
 61 Ti   -0.00000    0.04039   -0.56391
 62 Ti   -0.00000    0.12470   -0.65174
 63 O     0.00108    0.02079    0.16618
 64 O    -0.00108    0.02079    0.16618
 65 O     0.00000   -0.15279    0.61765
 66 O     0.00000   -0.35905    0.68683
 67 Ti   -0.00000    0.34180   -0.96360
 68 Ti   -0.00000    2.53795   -1.14391
 69 O    -0.45122   -1.50193    1.06631
 70 O     0.45122   -1.50193    1.06631
 71 O     0.00000   -0.60234    0.45573
 72 N    -0.00000    0.95016   -1.88868
 73 N    -0.00000    0.05117    2.79501
 74 O     0.00000   -0.74594   -1.07105

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                 N                
          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    1.350280   25.427917    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.295428   24.785272    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.489957   24.579872    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:11:01  -2.13   +inf  -610.336321    3      1      
iter:   2  06:13:02  -2.84  -2.79  -610.243998    3      1      
iter:   3  06:15:01  -3.28  -2.90  -610.228265    3      1      
iter:   4  06:17:04  -3.04  -3.07  -610.166847    3      1      
iter:   5  06:19:05  -3.43  -3.28  -610.179665    4      1      
iter:   6  06:21:06  -3.41  -3.32  -610.164165    4      1      
iter:   7  06:23:04  -3.50  -3.45  -610.146073    2      1      
iter:   8  06:25:05  -4.09  -3.61  -610.147335    3      1      
iter:   9  06:27:08  -4.52  -3.74  -610.147893    3      1      
iter:  10  06:29:08  -4.86  -3.85  -610.148396    3      1      
iter:  11  06:31:09  -4.81  -3.98  -610.146698    3      1      
iter:  12  06:33:08  -5.19  -4.10  -610.146226    2      1      
iter:  13  06:35:08  -5.56  -4.19  -610.145766    2      1      
iter:  14  06:37:06  -5.78  -4.31  -610.146187    2      1      
iter:  15  06:39:02  -6.14  -4.43  -610.146278    2      1      
iter:  16  06:40:59  -6.33  -4.50  -610.146327    2      1      
iter:  17  06:42:59  -6.37  -4.57  -610.146133    2      1      
iter:  18  06:44:58  -6.53  -4.68  -610.146180    2      1      
iter:  19  06:46:56  -6.89  -4.76  -610.146281    2      1      
iter:  20  06:48:56  -7.11  -4.85  -610.146373    2      1      
iter:  21  06:50:55  -7.19  -4.94  -610.146315    2      1      
iter:  22  06:52:44  -7.58  -5.11  -610.146332    2      1      

Converged after 22 iterations.

Dipole moment: (-53.286636, -54.790808, 1.316495) |e|*Ang

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

Kinetic:       +655.523116
Potential:     -808.435603
External:        +0.000000
XC:            -487.896433
Entropy (-ST):   -0.369505
Local:          +30.847340
--------------------------
Free energy:   -610.331085
Extrapolated:  -610.146332

Fermi level: -5.29757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.72417    0.21915
  0   297     -5.30002    0.11247
  0   298     -5.19662    0.05935
  0   299     -5.08532    0.02376

  1   296     -5.75116    0.43973
  1   297     -5.33879    0.26738
  1   298     -5.18441    0.10838
  1   299     -5.09431    0.05147



Forces in eV/Ang:
  0 O    -0.00000    0.00632    2.25712
  1 Ti    0.00000   -0.05017   -3.66276
  2 Ti    0.00000   -0.00360    2.98741
  3 O    -2.48755    0.00361   -0.94019
  4 O     2.48755    0.00361   -0.94019
  5 O    -0.00000    0.00250    1.45737
  6 O    -0.00000    0.01309   -1.50624
  7 Ti   -0.00000    0.02146    1.95642
  8 Ti    0.00000   -0.00012   -1.45513
  9 O    -0.84853    0.06551    0.17955
 10 O     0.84853    0.06551    0.17955
 11 O     0.00000   -0.01190   -0.83160
 12 O     0.00000   -0.07293    0.12576
 13 Ti   -0.00000    0.48761    0.01549
 14 Ti   -0.00000    0.05152   -0.62848
 15 O    -0.05165   -0.10823    0.06179
 16 O     0.05165   -0.10823    0.06179
 17 O     0.00000   -0.05293   -1.45830
 18 O    -0.00000    0.02788    0.76566
 19 Ti   -0.00000    0.21184   -0.89327
 20 Ru    0.00000   -0.95495    0.05835
 21 O     0.42781   -0.90364    0.23180
 22 O    -0.42781   -0.90364    0.23180
 23 O    -0.00000    0.29803    0.34130
 24 O     0.00000   -0.01045    2.24723
 25 Ti   -0.00000    0.02293   -3.67864
 26 Ti   -0.00000    0.00555    2.98797
 27 O    -2.48494   -0.00093   -0.93858
 28 O     2.48494   -0.00093   -0.93858
 29 O     0.00000   -0.00943    1.38440
 30 O     0.00000   -0.00879   -1.50126
 31 Ti    0.00000   -0.03622    1.96168
 32 Ti   -0.00000    0.18531   -1.70158
 33 O    -0.90193   -0.00938    0.23113
 34 O     0.90193   -0.00938    0.23113
 35 O     0.00000   -0.00574   -0.72025
 36 O    -0.00000    0.04424    0.25023
 37 Ti    0.00000   -0.50947    0.03714
 38 Ti    0.00000   -0.11584   -0.63350
 39 O    -0.11110    0.09902    0.04658
 40 O     0.11110    0.09902    0.04658
 41 O    -0.00000    0.15505    0.50715
 42 O    -0.00000    0.11844    0.61830
 43 Ti    0.00000   -0.44901   -1.01494
 44 Ti    0.00000   -1.17264   -2.30984
 45 O    -0.21730    2.12564    0.89070
 46 O     0.21730    2.12564    0.89070
 47 O    -0.00000    0.32565    0.89588
 48 O    -0.00000    0.00525    2.24193
 49 Ti   -0.00000    0.02607   -3.62909
 50 Ti    0.00000   -0.00191    2.99312
 51 O    -2.48935   -0.00243   -0.94077
 52 O     2.48935   -0.00243   -0.94077
 53 O    -0.00000    0.01694    1.30766
 54 O    -0.00000    0.00055   -1.50643
 55 Ti   -0.00000    0.01436    1.93440
 56 Ti    0.00000   -0.19262   -1.58423
 57 O    -0.83370   -0.02718    0.13077
 58 O     0.83370   -0.02718    0.13077
 59 O    -0.00000    0.07078   -0.71541
 60 O     0.00000   -0.06446    0.26214
 61 Ti   -0.00000    0.04009   -0.56315
 62 Ti   -0.00000    0.12505   -0.65172
 63 O     0.00103    0.02080    0.16660
 64 O    -0.00103    0.02080    0.16660
 65 O     0.00000   -0.15261    0.61858
 66 O     0.00000   -0.35889    0.68781
 67 Ti   -0.00000    0.34387   -0.96160
 68 Ti   -0.00000    2.53759   -1.14172
 69 O    -0.45136   -1.50265    1.06838
 70 O     0.45136   -1.50265    1.06838
 71 O     0.00000   -0.60201    0.45747
 72 N     0.00000   -0.59568   -1.29117
 73 N    -0.00000    0.32747    2.63312
 74 O    -0.00000    0.38785   -1.56248

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                 N                
          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    1.347534   25.438974    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.279037   24.785357    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.469436   24.580321    ( 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  07:05:22  -2.52   +inf  -610.165895    3      1      
iter:   2  07:07:23  -3.28  -3.11  -610.135969    3      1      
iter:   3  07:09:22  -3.73  -3.22  -610.135660    3      1      
iter:   4  07:11:22  -3.48  -3.43  -610.113359    3      1      
iter:   5  07:13:20  -4.16  -3.59  -610.123630    4      1      
iter:   6  07:15:20  -4.27  -3.82  -610.123380    3      1      
iter:   7  07:17:19  -4.38  -3.82  -610.117556    2      1      
iter:   8  07:19:20  -4.71  -4.03  -610.114511    3      1      
iter:   9  07:21:19  -5.26  -4.05  -610.115670    3      1      
iter:  10  07:23:18  -5.60  -4.15  -610.115392    2      1      
iter:  11  07:25:18  -5.73  -4.19  -610.116304    3      1      
iter:  12  07:27:20  -5.59  -4.38  -610.115615    3      1      
iter:  13  07:29:21  -5.94  -4.52  -610.115586    2      1      
iter:  14  07:31:21  -6.35  -4.75  -610.115675    2      1      
iter:  15  07:33:20  -6.74  -4.82  -610.115837    2      1      
iter:  16  07:35:22  -6.93  -4.98  -610.115761    2      1      
iter:  17  07:37:18  -7.36  -5.12  -610.115792    2      1      
iter:  18  07:39:22  -7.49  -5.20  -610.115815    2      1      

Converged after 18 iterations.

Dipole moment: (-53.286636, -54.792587, 1.309174) |e|*Ang

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

Kinetic:       +656.690740
Potential:     -809.323472
External:        +0.000000
XC:            -488.147157
Entropy (-ST):   -0.369692
Local:          +30.848920
--------------------------
Free energy:   -610.300661
Extrapolated:  -610.115815

Fermi level: -5.30469

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.73083    0.21913
  0   297     -5.30724    0.11252
  0   298     -5.20323    0.05913
  0   299     -5.09287    0.02385

  1   296     -5.75783    0.43971
  1   297     -5.34573    0.26718
  1   298     -5.19113    0.10805
  1   299     -5.10325    0.05231



Forces in eV/Ang:
  0 O    -0.00000    0.00631    2.25731
  1 Ti    0.00000   -0.05016   -3.66290
  2 Ti    0.00000   -0.00360    2.98739
  3 O    -2.48761    0.00361   -0.94041
  4 O     2.48761    0.00361   -0.94041
  5 O    -0.00000    0.00249    1.45760
  6 O    -0.00000    0.01308   -1.50618
  7 Ti   -0.00000    0.02145    1.95650
  8 Ti    0.00000   -0.00007   -1.45496
  9 O    -0.84847    0.06553    0.17970
 10 O     0.84847    0.06553    0.17970
 11 O     0.00000   -0.01191   -0.83140
 12 O     0.00000   -0.07311    0.12574
 13 Ti   -0.00000    0.48698    0.01443
 14 Ti   -0.00000    0.05170   -0.62880
 15 O    -0.05158   -0.10819    0.06175
 16 O     0.05158   -0.10819    0.06175
 17 O     0.00000   -0.05292   -1.45813
 18 O    -0.00000    0.02754    0.76553
 19 Ti   -0.00000    0.21189   -0.89319
 20 Ru    0.00000   -0.95195    0.05289
 21 O     0.42737   -0.90317    0.23351
 22 O    -0.42737   -0.90317    0.23351
 23 O    -0.00000    0.29629    0.33899
 24 O     0.00000   -0.01045    2.24742
 25 Ti   -0.00000    0.02293   -3.67878
 26 Ti   -0.00000    0.00555    2.98795
 27 O    -2.48499   -0.00093   -0.93881
 28 O     2.48499   -0.00093   -0.93881
 29 O     0.00000   -0.00943    1.38454
 30 O     0.00000   -0.00881   -1.50121
 31 Ti    0.00000   -0.03618    1.96180
 32 Ti   -0.00000    0.18534   -1.70116
 33 O    -0.90188   -0.00943    0.23129
 34 O     0.90188   -0.00943    0.23129
 35 O     0.00000   -0.00575   -0.72015
 36 O    -0.00000    0.04404    0.24988
 37 Ti    0.00000   -0.50817    0.03681
 38 Ti    0.00000   -0.11567   -0.63354
 39 O    -0.11109    0.09887    0.04654
 40 O     0.11109    0.09887    0.04654
 41 O    -0.00000    0.15523    0.50579
 42 O    -0.00000    0.11871    0.61789
 43 Ti    0.00000   -0.44837   -1.01485
 44 Ti    0.00000   -1.17592   -2.31082
 45 O    -0.21567    2.12395    0.88734
 46 O     0.21567    2.12395    0.88734
 47 O    -0.00000    0.32664    0.89367
 48 O    -0.00000    0.00525    2.24212
 49 Ti   -0.00000    0.02606   -3.62923
 50 Ti    0.00000   -0.00190    2.99311
 51 O    -2.48940   -0.00243   -0.94100
 52 O     2.48940   -0.00243   -0.94100
 53 O    -0.00000    0.01695    1.30787
 54 O    -0.00000    0.00057   -1.50638
 55 Ti   -0.00000    0.01433    1.93456
 56 Ti    0.00000   -0.19269   -1.58402
 57 O    -0.83366   -0.02715    0.13094
 58 O     0.83366   -0.02715    0.13094
 59 O    -0.00000    0.07081   -0.71523
 60 O     0.00000   -0.06417    0.26213
 61 Ti   -0.00000    0.03946   -0.56349
 62 Ti   -0.00000    0.12465   -0.65214
 63 O     0.00089    0.02090    0.16660
 64 O    -0.00089    0.02090    0.16660
 65 O     0.00000   -0.15247    0.61877
 66 O     0.00000   -0.35869    0.68777
 67 Ti   -0.00000    0.34318   -0.96097
 68 Ti   -0.00000    2.53542   -1.14192
 69 O    -0.45205   -1.50225    1.06872
 70 O     0.45205   -1.50225    1.06872
 71 O     0.00000   -0.60180    0.45589
 72 N     0.00000   -1.16744   -1.02075
 73 N    -0.00000    0.58489    2.48783
 74 O    -0.00000    0.79033   -1.67398

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                 N                
          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    1.330215   25.448792    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.258352   24.796249    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.448120   24.580054    ( 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  07:51:49  -2.40   +inf  -610.151381    3      1      
iter:   2  07:53:44  -3.21  -3.28  -610.132973    3      1      
iter:   3  07:55:43  -3.66  -3.39  -610.135166    3      1      
iter:   4  07:57:43  -3.44  -3.55  -610.121766    3      1      
iter:   5  07:59:38  -4.35  -3.79  -610.127902    3      1      
iter:   6  08:01:37  -4.55  -4.02  -610.127334    3      1      
iter:   7  08:03:32  -4.52  -4.05  -610.123967    3      1      
iter:   8  08:05:30  -5.11  -4.17  -610.124921    3      1      
iter:   9  08:07:34  -5.51  -4.26  -610.124769    3      1      
iter:  10  08:09:33  -5.69  -4.33  -610.124482    2      1      
iter:  11  08:11:30  -5.78  -4.42  -610.124677    3      1      
iter:  12  08:13:27  -6.08  -4.58  -610.124768    2      1      
iter:  13  08:15:25  -6.42  -4.68  -610.124690    2      1      
iter:  14  08:17:25  -6.87  -4.90  -610.124731    2      1      
iter:  15  08:19:21  -7.11  -5.00  -610.124813    2      1      
iter:  16  08:21:16  -7.35  -5.14  -610.124850    2      1      
iter:  17  08:23:10  -7.55  -5.26  -610.124792    2      1      

Converged after 17 iterations.

Dipole moment: (-53.286639, -54.814070, 1.314842) |e|*Ang

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

Kinetic:       +656.948632
Potential:     -809.520503
External:        +0.000000
XC:            -488.209635
Entropy (-ST):   -0.368730
Local:          +30.841078
--------------------------
Free energy:   -610.309157
Extrapolated:  -610.124792

Fermi level: -5.29903

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.72565    0.21915
  0   297     -5.30183    0.11267
  0   298     -5.19693    0.05885
  0   299     -5.08819    0.02406

  1   296     -5.75267    0.43973
  1   297     -5.33987    0.26699
  1   298     -5.18498    0.10766
  1   299     -5.10026    0.05356



Forces in eV/Ang:
  0 O    -0.00000    0.00631    2.25757
  1 Ti    0.00000   -0.05014   -3.66200
  2 Ti    0.00000   -0.00361    2.98822
  3 O    -2.48749    0.00361   -0.94029
  4 O     2.48749    0.00361   -0.94029
  5 O    -0.00000    0.00248    1.45694
  6 O    -0.00000    0.01307   -1.50664
  7 Ti   -0.00000    0.02146    1.95644
  8 Ti    0.00000   -0.00005   -1.45478
  9 O    -0.84844    0.06553    0.17949
 10 O     0.84844    0.06553    0.17949
 11 O     0.00000   -0.01195   -0.83174
 12 O     0.00000   -0.07350    0.12515
 13 Ti   -0.00000    0.48688    0.01399
 14 Ti   -0.00000    0.05207   -0.62925
 15 O    -0.05158   -0.10822    0.06166
 16 O     0.05158   -0.10822    0.06166
 17 O     0.00000   -0.05383   -1.45713
 18 O    -0.00000    0.02690    0.76590
 19 Ti   -0.00000    0.21258   -0.89645
 20 Ru    0.00000   -0.94364    0.05004
 21 O     0.42772   -0.90349    0.23552
 22 O    -0.42772   -0.90349    0.23552
 23 O    -0.00000    0.29378    0.34073
 24 O     0.00000   -0.01045    2.24767
 25 Ti   -0.00000    0.02293   -3.67786
 26 Ti   -0.00000    0.00554    2.98877
 27 O    -2.48488   -0.00094   -0.93869
 28 O     2.48488   -0.00094   -0.93869
 29 O     0.00000   -0.00943    1.38383
 30 O     0.00000   -0.00881   -1.50166
 31 Ti    0.00000   -0.03619    1.96177
 32 Ti   -0.00000    0.18532   -1.70074
 33 O    -0.90186   -0.00947    0.23107
 34 O     0.90186   -0.00947    0.23107
 35 O     0.00000   -0.00576   -0.72056
 36 O    -0.00000    0.04382    0.24882
 37 Ti    0.00000   -0.50655    0.03770
 38 Ti    0.00000   -0.11563   -0.63351
 39 O    -0.11131    0.09867    0.04641
 40 O     0.11131    0.09867    0.04641
 41 O    -0.00000    0.15549    0.50312
 42 O    -0.00000    0.11922    0.61792
 43 Ti    0.00000   -0.44752   -1.01664
 44 Ti    0.00000   -1.17960   -2.32109
 45 O    -0.21318    2.12193    0.88321
 46 O     0.21318    2.12193    0.88321
 47 O    -0.00000    0.32827    0.89427
 48 O    -0.00000    0.00525    2.24237
 49 Ti   -0.00000    0.02604   -3.62831
 50 Ti    0.00000   -0.00189    2.99393
 51 O    -2.48928   -0.00243   -0.94088
 52 O     2.48928   -0.00243   -0.94088
 53 O    -0.00000    0.01697    1.30721
 54 O    -0.00000    0.00059   -1.50683
 55 Ti   -0.00000    0.01433    1.93453
 56 Ti    0.00000   -0.19271   -1.58387
 57 O    -0.83363   -0.02711    0.13072
 58 O     0.83363   -0.02711    0.13072
 59 O    -0.00000    0.07085   -0.71556
 60 O     0.00000   -0.06384    0.26164
 61 Ti   -0.00000    0.03792   -0.56284
 62 Ti   -0.00000    0.12422   -0.65281
 63 O     0.00054    0.02112    0.16652
 64 O    -0.00054    0.02112    0.16652
 65 O     0.00000   -0.15219    0.61923
 66 O     0.00000   -0.35865    0.68825
 67 Ti   -0.00000    0.34162   -0.96340
 68 Ti   -0.00000    2.53280   -1.14400
 69 O    -0.45216   -1.50136    1.06927
 70 O     0.45216   -1.50136    1.06927
 71 O     0.00000   -0.60095    0.45735
 72 N     0.00000   -1.39322   -0.80787
 73 N    -0.00000    0.94973    2.25673
 74 O    -0.00000    0.62252   -1.62221

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                 N                
          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    1.307739   25.458936    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.234366   24.810234    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.418945   24.580347    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:38:05  -2.19   +inf  -610.194224    3      1      
iter:   2  08:40:05  -2.98  -3.06  -610.158687    3      1      
iter:   3  08:42:05  -3.39  -3.17  -610.158100    3      1      
iter:   4  08:44:07  -3.12  -3.33  -610.130207    3      1      
iter:   5  08:46:08  -3.99  -3.57  -610.141992    4      1      
iter:   6  08:48:09  -4.26  -3.83  -610.142257    3      1      
iter:   7  08:50:09  -4.17  -3.82  -610.137502    3      1      
iter:   8  08:52:08  -4.70  -3.97  -610.134717    3      1      
iter:   9  08:54:04  -5.04  -4.01  -610.134707    2      1      
iter:  10  08:56:01  -5.55  -4.05  -610.135173    3      1      
iter:  11  08:57:59  -5.60  -4.11  -610.136126    3      1      
iter:  12  08:59:57  -5.53  -4.30  -610.135067    3      1      
iter:  13  09:01:57  -5.86  -4.49  -610.135306    2      1      
iter:  14  09:03:56  -6.25  -4.59  -610.135538    2      1      
iter:  15  09:05:53  -6.63  -4.74  -610.135711    2      1      
iter:  16  09:07:51  -7.09  -4.85  -610.135597    2      1      
iter:  17  09:09:49  -7.41  -4.89  -610.135655    2      1      

Converged after 17 iterations.

Dipole moment: (-53.286675, -54.837690, 1.319067) |e|*Ang

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

Kinetic:       +657.497717
Potential:     -809.926485
External:        +0.000000
XC:            -488.360597
Entropy (-ST):   -0.367444
Local:          +30.837432
--------------------------
Free energy:   -610.319377
Extrapolated:  -610.135655

Fermi level: -5.29518

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.72198    0.21915
  0   297     -5.29804    0.11270
  0   298     -5.19241    0.05856
  0   299     -5.08584    0.02439

  1   296     -5.74899    0.43974
  1   297     -5.33590    0.26684
  1   298     -5.18066    0.10727
  1   299     -5.09894    0.05476



Forces in eV/Ang:
  0 O    -0.00000    0.00631    2.25653
  1 Ti    0.00000   -0.05013   -3.66326
  2 Ti    0.00000   -0.00361    2.98684
  3 O    -2.48750    0.00361   -0.94091
  4 O     2.48750    0.00361   -0.94091
  5 O    -0.00000    0.00248    1.45674
  6 O    -0.00000    0.01305   -1.50639
  7 Ti   -0.00000    0.02147    1.95683
  8 Ti    0.00000    0.00002   -1.45418
  9 O    -0.84819    0.06553    0.17968
 10 O     0.84819    0.06553    0.17968
 11 O     0.00000   -0.01195   -0.83097
 12 O     0.00000   -0.07371    0.12588
 13 Ti   -0.00000    0.48665    0.01416
 14 Ti   -0.00000    0.05244   -0.62882
 15 O    -0.05188   -0.10815    0.06225
 16 O     0.05188   -0.10815    0.06225
 17 O     0.00000   -0.05557   -1.45777
 18 O    -0.00000    0.02663    0.76784
 19 Ti   -0.00000    0.21356   -0.89452
 20 Ru    0.00000   -0.93487    0.05307
 21 O     0.42784   -0.90325    0.24057
 22 O    -0.42784   -0.90325    0.24057
 23 O    -0.00000    0.29272    0.34635
 24 O     0.00000   -0.01044    2.24663
 25 Ti   -0.00000    0.02294   -3.67910
 26 Ti   -0.00000    0.00553    2.98738
 27 O    -2.48488   -0.00094   -0.93931
 28 O     2.48488   -0.00094   -0.93931
 29 O     0.00000   -0.00942    1.38354
 30 O     0.00000   -0.00882   -1.50141
 31 Ti    0.00000   -0.03614    1.96223
 32 Ti   -0.00000    0.18532   -1.69983
 33 O    -0.90162   -0.00950    0.23129
 34 O     0.90162   -0.00950    0.23129
 35 O     0.00000   -0.00574   -0.71986
 36 O    -0.00000    0.04360    0.24866
 37 Ti    0.00000   -0.50466    0.03923
 38 Ti    0.00000   -0.11550   -0.63275
 39 O    -0.11180    0.09842    0.04697
 40 O     0.11180    0.09842    0.04697
 41 O    -0.00000    0.15569    0.50096
 42 O    -0.00000    0.11955    0.61948
 43 Ti    0.00000   -0.44868   -1.01364
 44 Ti    0.00000   -1.17705   -2.34090
 45 O    -0.21091    2.11934    0.88428
 46 O     0.21091    2.11934    0.88428
 47 O    -0.00000    0.32880    0.90034
 48 O    -0.00000    0.00525    2.24134
 49 Ti   -0.00000    0.02603   -3.62956
 50 Ti    0.00000   -0.00188    2.99255
 51 O    -2.48928   -0.00243   -0.94150
 52 O     2.48928   -0.00243   -0.94150
 53 O    -0.00000    0.01698    1.30703
 54 O    -0.00000    0.00062   -1.50658
 55 Ti   -0.00000    0.01427    1.93501
 56 Ti    0.00000   -0.19279   -1.58320
 57 O    -0.83339   -0.02707    0.13095
 58 O     0.83339   -0.02707    0.13095
 59 O    -0.00000    0.07086   -0.71482
 60 O     0.00000   -0.06371    0.26216
 61 Ti   -0.00000    0.03638   -0.56128
 62 Ti   -0.00000    0.12373   -0.65257
 63 O    -0.00013    0.02127    0.16705
 64 O     0.00013    0.02127    0.16705
 65 O     0.00000   -0.15182    0.62032
 66 O     0.00000   -0.35863    0.69023
 67 Ti   -0.00000    0.34154   -0.96150
 68 Ti   -0.00000    2.53083   -1.14174
 69 O    -0.45221   -1.50033    1.07379
 70 O     0.45221   -1.50033    1.07379
 71 O     0.00000   -0.60086    0.46166
 72 N     0.00000   -1.66872   -0.62247
 73 N    -0.00000    1.24872    2.04577
 74 O    -0.00000    0.71227   -1.60896

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                 N                
          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    1.278123   25.466313    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.211265   24.831045    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.386926   24.578380    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:25:59  -2.05   +inf  -610.237203    3      1      
iter:   2  09:27:54  -2.79  -3.04  -610.198791    3      1      
iter:   3  09:29:50  -3.13  -3.14  -610.197044    3      1      
iter:   4  09:31:45  -2.90  -3.27  -610.164233    3      1      
iter:   5  09:33:40  -3.77  -3.53  -610.177931    4      1      
iter:   6  09:35:37  -4.06  -3.75  -610.179041    3      1      
iter:   7  09:37:33  -3.96  -3.71  -610.174966    3      1      
iter:   8  09:39:29  -4.53  -3.85  -610.169975    3      1      
iter:   9  09:41:28  -4.63  -3.93  -610.168391    3      1      
iter:  10  09:43:27  -5.27  -3.94  -610.170521    3      1      
iter:  11  09:45:27  -5.49  -4.06  -610.171067    3      1      
iter:  12  09:47:27  -5.41  -4.18  -610.170660    3      1      
iter:  13  09:49:28  -5.57  -4.46  -610.170727    3      1      
iter:  14  09:51:30  -6.02  -4.55  -610.170723    2      1      
iter:  15  09:53:32  -6.58  -4.77  -610.170769    2      1      
iter:  16  09:55:31  -6.74  -4.82  -610.170707    2      1      
iter:  17  09:57:33  -7.06  -5.00  -610.170768    2      1      
iter:  18  09:59:33  -7.39  -5.11  -610.170713    2      1      
iter:  19  10:01:34  -7.57  -5.13  -610.170717    2      1      

Converged after 19 iterations.

Dipole moment: (-53.286658, -54.864691, 1.319943) |e|*Ang

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

Kinetic:       +658.007016
Potential:     -810.317434
External:        +0.000000
XC:            -488.512887
Entropy (-ST):   -0.366933
Local:          +30.836054
--------------------------
Free energy:   -610.354184
Extrapolated:  -610.170717

Fermi level: -5.29458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.72097    0.21914
  0   297     -5.29716    0.11255
  0   298     -5.19092    0.05818
  0   299     -5.08715    0.02480

  1   296     -5.74798    0.43972
  1   297     -5.33493    0.26646
  1   298     -5.17937    0.10671
  1   299     -5.10101    0.05605



Forces in eV/Ang:
  0 O    -0.00000    0.00631    2.25689
  1 Ti    0.00000   -0.05011   -3.66232
  2 Ti    0.00000   -0.00361    2.98801
  3 O    -2.48776    0.00361   -0.94039
  4 O     2.48776    0.00361   -0.94039
  5 O    -0.00000    0.00247    1.45699
  6 O    -0.00000    0.01306   -1.50656
  7 Ti   -0.00000    0.02145    1.95624
  8 Ti    0.00000    0.00003   -1.45468
  9 O    -0.84822    0.06553    0.17938
 10 O     0.84822    0.06553    0.17938
 11 O     0.00000   -0.01199   -0.83148
 12 O     0.00000   -0.07420    0.12513
 13 Ti   -0.00000    0.48616    0.01318
 14 Ti   -0.00000    0.05275   -0.62914
 15 O    -0.05173   -0.10818    0.06204
 16 O     0.05173   -0.10818    0.06204
 17 O     0.00000   -0.05782   -1.45293
 18 O    -0.00000    0.02626    0.76772
 19 Ti   -0.00000    0.21522   -0.89856
 20 Ru    0.00000   -0.92425    0.04788
 21 O     0.42819   -0.90380    0.23780
 22 O    -0.42819   -0.90380    0.23780
 23 O    -0.00000    0.29077    0.34361
 24 O     0.00000   -0.01045    2.24699
 25 Ti   -0.00000    0.02294   -3.67812
 26 Ti   -0.00000    0.00555    2.98857
 27 O    -2.48514   -0.00094   -0.93879
 28 O     2.48514   -0.00094   -0.93879
 29 O     0.00000   -0.00941    1.38369
 30 O     0.00000   -0.00881   -1.50159
 31 Ti    0.00000   -0.03611    1.96163
 32 Ti   -0.00000    0.18535   -1.70007
 33 O    -0.90163   -0.00952    0.23097
 34 O     0.90163   -0.00952    0.23097
 35 O     0.00000   -0.00577   -0.72040
 36 O    -0.00000    0.04315    0.24746
 37 Ti    0.00000   -0.50183    0.03958
 38 Ti    0.00000   -0.11531   -0.63278
 39 O    -0.11181    0.09819    0.04676
 40 O     0.11181    0.09819    0.04676
 41 O    -0.00000    0.15559    0.49785
 42 O    -0.00000    0.11978    0.61946
 43 Ti    0.00000   -0.45030   -1.01801
 44 Ti    0.00000   -1.17473   -2.37238
 45 O    -0.20868    2.11845    0.87698
 46 O     0.20868    2.11845    0.87698
 47 O    -0.00000    0.33072    0.90015
 48 O    -0.00000    0.00526    2.24171
 49 Ti   -0.00000    0.02600   -3.62856
 50 Ti    0.00000   -0.00189    2.99372
 51 O    -2.48955   -0.00243   -0.94098
 52 O     2.48955   -0.00243   -0.94098
 53 O    -0.00000    0.01698    1.30723
 54 O    -0.00000    0.00060   -1.50675
 55 Ti   -0.00000    0.01426    1.93440
 56 Ti    0.00000   -0.19283   -1.58362
 57 O    -0.83340   -0.02706    0.13063
 58 O     0.83340   -0.02706    0.13063
 59 O    -0.00000    0.07092   -0.71526
 60 O     0.00000   -0.06337    0.26142
 61 Ti   -0.00000    0.03464   -0.56050
 62 Ti   -0.00000    0.12324   -0.65324
 63 O    -0.00038    0.02148    0.16680
 64 O     0.00038    0.02148    0.16680
 65 O     0.00000   -0.15160    0.62128
 66 O     0.00000   -0.35874    0.69046
 67 Ti   -0.00000    0.34210   -0.96641
 68 Ti   -0.00000    2.52849   -1.14681
 69 O    -0.45238   -1.50072    1.07245
 70 O     0.45238   -1.50072    1.07245
 71 O     0.00000   -0.60144    0.45968
 72 N     0.00000   -1.68960   -0.49440
 73 N    -0.00000    1.27509    1.82571
 74 O    -0.00000    0.81503   -1.49673

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                 N                
          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    1.239116   25.470392    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.186541   24.860586    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.351167   24.574809    ( 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  10:16:07  -1.86   +inf  -610.299645    3      1      
iter:   2  10:18:09  -2.57  -3.01  -610.258986    3      1      
iter:   3  10:20:13  -2.91  -3.11  -610.256589    3      1      
iter:   4  10:22:17  -2.70  -3.23  -610.219379    3      1      
iter:   5  10:24:19  -3.57  -3.48  -610.235258    4      1      
iter:   6  10:26:21  -3.86  -3.67  -610.237193    3      1      
iter:   7  10:28:22  -3.78  -3.61  -610.234299    3      1      
iter:   8  10:30:20  -4.35  -3.73  -610.227729    3      1      
iter:   9  10:32:15  -4.36  -3.86  -610.223490    3      1      
iter:  10  10:34:13  -5.01  -3.85  -610.227542    3      1      
iter:  11  10:36:11  -5.36  -4.04  -610.227312    2      1      
iter:  12  10:38:10  -5.27  -4.11  -610.227564    3      1      
iter:  13  10:40:11  -5.38  -4.40  -610.227031    3      1      
iter:  14  10:42:10  -5.90  -4.48  -610.227162    2      1      
iter:  15  10:44:10  -6.39  -4.57  -610.226930    2      1      
iter:  16  10:46:10  -6.66  -4.62  -610.227210    2      1      
iter:  17  10:48:08  -6.77  -4.78  -610.227216    2      1      
iter:  18  10:50:01  -7.06  -4.93  -610.227189    2      1      
iter:  19  10:51:53  -7.11  -4.99  -610.227133    2      1      
iter:  20  10:53:38  -7.48  -5.11  -610.227142    2      1      

Converged after 20 iterations.

Dipole moment: (-53.286669, -54.902706, 1.314671) |e|*Ang

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

Kinetic:       +658.278088
Potential:     -810.535463
External:        +0.000000
XC:            -488.627746
Entropy (-ST):   -0.367613
Local:          +30.841785
--------------------------
Free energy:   -610.410949
Extrapolated:  -610.227142

Fermi level: -5.30013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.72586    0.21912
  0   297     -5.30208    0.11219
  0   298     -5.19515    0.05761
  0   299     -5.09503    0.02532

  1   296     -5.75290    0.43969
  1   297     -5.33992    0.26585
  1   298     -5.18384    0.10584
  1   299     -5.10980    0.05766



Forces in eV/Ang:
  0 O    -0.00000    0.00630    2.25706
  1 Ti    0.00000   -0.05010   -3.66138
  2 Ti    0.00000   -0.00360    2.98829
  3 O    -2.48762    0.00361   -0.94030
  4 O     2.48762    0.00361   -0.94030
  5 O    -0.00000    0.00246    1.45692
  6 O    -0.00000    0.01305   -1.50681
  7 Ti   -0.00000    0.02148    1.95681
  8 Ti   -0.00000    0.00007   -1.45393
  9 O    -0.84833    0.06554    0.17938
 10 O     0.84833    0.06554    0.17938
 11 O     0.00000   -0.01201   -0.83164
 12 O     0.00000   -0.07461    0.12493
 13 Ti   -0.00000    0.48516    0.01207
 14 Ti   -0.00000    0.05292   -0.62875
 15 O    -0.05135   -0.10804    0.06199
 16 O     0.05135   -0.10804    0.06199
 17 O     0.00000   -0.06103   -1.44624
 18 O    -0.00000    0.02591    0.76666
 19 Ti   -0.00000    0.21803   -0.89606
 20 Ru    0.00000   -0.91258    0.04734
 21 O     0.42668   -0.90282    0.23685
 22 O    -0.42668   -0.90282    0.23685
 23 O    -0.00000    0.28835    0.34005
 24 O     0.00000   -0.01045    2.24714
 25 Ti   -0.00000    0.02295   -3.67716
 26 Ti   -0.00000    0.00554    2.98883
 27 O    -2.48500   -0.00094   -0.93870
 28 O     2.48500   -0.00094   -0.93870
 29 O     0.00000   -0.00942    1.38353
 30 O     0.00000   -0.00881   -1.50183
 31 Ti    0.00000   -0.03610    1.96223
 32 Ti   -0.00000    0.18534   -1.69902
 33 O    -0.90175   -0.00957    0.23096
 34 O     0.90175   -0.00957    0.23096
 35 O     0.00000   -0.00580   -0.72057
 36 O    -0.00000    0.04248    0.24653
 37 Ti    0.00000   -0.49860    0.03941
 38 Ti    0.00000   -0.11486   -0.63225
 39 O    -0.11156    0.09778    0.04662
 40 O     0.11156    0.09778    0.04662
 41 O    -0.00000    0.15536    0.49397
 42 O    -0.00000    0.12034    0.61838
 43 Ti    0.00000   -0.45382   -1.01565
 44 Ti    0.00000   -1.16979   -2.40225
 45 O    -0.20713    2.11595    0.87086
 46 O     0.20713    2.11595    0.87086
 47 O    -0.00000    0.33269    0.90079
 48 O    -0.00000    0.00526    2.24187
 49 Ti   -0.00000    0.02597   -3.62761
 50 Ti    0.00000   -0.00189    2.99398
 51 O    -2.48941   -0.00242   -0.94089
 52 O     2.48941   -0.00242   -0.94089
 53 O    -0.00000    0.01699    1.30713
 54 O    -0.00000    0.00061   -1.50699
 55 Ti   -0.00000    0.01422    1.93500
 56 Ti    0.00000   -0.19286   -1.58279
 57 O    -0.83350   -0.02703    0.13063
 58 O     0.83350   -0.02703    0.13063
 59 O    -0.00000    0.07096   -0.71539
 60 O     0.00000   -0.06289    0.26108
 61 Ti   -0.00000    0.03320   -0.55967
 62 Ti   -0.00000    0.12257   -0.65321
 63 O    -0.00075    0.02169    0.16662
 64 O     0.00075    0.02169    0.16662
 65 O     0.00000   -0.15103    0.62183
 66 O     0.00000   -0.35870    0.69002
 67 Ti   -0.00000    0.34326   -0.96582
 68 Ti   -0.00000    2.52611   -1.14671
 69 O    -0.45350   -1.50067    1.07361
 70 O     0.45350   -1.50067    1.07361
 71 O     0.00000   -0.60249    0.45830
 72 N     0.00000   -1.65037   -0.28589
 73 N    -0.00000    1.25765    1.48476
 74 O    -0.00000    0.85293   -1.28221

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                 N                
          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    1.199126   25.469503    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.174307   24.891406    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.336440   24.571221    ( 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  11:04:17  -1.96   +inf  -610.305910    3      1      
iter:   2  11:06:13  -2.62  -2.95  -610.341489    4      1      
iter:   3  11:08:13  -3.00  -3.08  -610.318884    3      1      
iter:   4  11:10:10  -3.13  -3.23  -610.310176    3      1      
iter:   5  11:12:12  -3.19  -3.45  -610.301534    3      1      
iter:   6  11:14:09  -3.69  -3.56  -610.306682    3      1      
iter:   7  11:16:06  -3.90  -3.67  -610.304594    3      1      
iter:   8  11:18:04  -4.02  -3.73  -610.298503    3      1      
iter:   9  11:20:04  -4.44  -3.87  -610.299620    2      1      
iter:  10  11:22:03  -4.87  -3.95  -610.301144    3      1      
iter:  11  11:24:04  -5.07  -4.00  -610.300425    3      1      
iter:  12  11:26:04  -5.33  -4.10  -610.300920    2      1      
iter:  13  11:28:03  -5.64  -4.25  -610.300883    2      1      
iter:  14  11:30:06  -5.84  -4.45  -610.300737    2      1      
iter:  15  11:32:02  -6.03  -4.56  -610.300562    2      1      
iter:  16  11:33:58  -6.43  -4.78  -610.300677    2      1      
iter:  17  11:35:41  -6.75  -4.85  -610.300738    2      1      
iter:  18  11:37:21  -7.20  -5.01  -610.300745    2      1      
iter:  19  11:39:03  -7.39  -5.08  -610.300622    2      1      
iter:  20  11:40:40  -7.43  -5.20  -610.300611    2      1      

Converged after 20 iterations.

Dipole moment: (-53.286611, -54.952863, 1.316585) |e|*Ang

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

Kinetic:       +656.309415
Potential:     -809.038548
External:        +0.000000
XC:            -488.235330
Entropy (-ST):   -0.368553
Local:          +30.848128
--------------------------
Free energy:   -610.484888
Extrapolated:  -610.300611

Fermi level: -5.29925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.72406    0.21909
  0   297     -5.30068    0.11191
  0   298     -5.19319    0.05716
  0   299     -5.09596    0.02573

  1   296     -5.75111    0.43965
  1   297     -5.33857    0.26535
  1   298     -5.18208    0.10513
  1   299     -5.11152    0.05898



Forces in eV/Ang:
  0 O    -0.00000    0.00629    2.25783
  1 Ti    0.00000   -0.05008   -3.66089
  2 Ti    0.00000   -0.00361    2.98855
  3 O    -2.48744    0.00360   -0.94075
  4 O     2.48744    0.00360   -0.94075
  5 O    -0.00000    0.00245    1.45617
  6 O    -0.00000    0.01304   -1.50716
  7 Ti   -0.00000    0.02154    1.95628
  8 Ti   -0.00000    0.00010   -1.45411
  9 O    -0.84826    0.06555    0.17904
 10 O     0.84826    0.06555    0.17904
 11 O     0.00000   -0.01204   -0.83284
 12 O     0.00000   -0.07496    0.12385
 13 Ti   -0.00000    0.48412    0.01051
 14 Ti   -0.00000    0.05315   -0.62855
 15 O    -0.05078   -0.10805    0.06136
 16 O     0.05078   -0.10805    0.06136
 17 O     0.00000   -0.06304   -1.44097
 18 O    -0.00000    0.02569    0.76372
 19 Ti   -0.00000    0.22173   -0.89543
 20 Ru    0.00000   -0.90363    0.05180
 21 O     0.42562   -0.90331    0.23346
 22 O    -0.42562   -0.90331    0.23346
 23 O    -0.00000    0.28530    0.33056
 24 O     0.00000   -0.01045    2.24791
 25 Ti   -0.00000    0.02296   -3.67663
 26 Ti   -0.00000    0.00553    2.98908
 27 O    -2.48482   -0.00093   -0.93915
 28 O     2.48482   -0.00093   -0.93915
 29 O     0.00000   -0.00941    1.38271
 30 O     0.00000   -0.00881   -1.50218
 31 Ti    0.00000   -0.03613    1.96172
 32 Ti   -0.00000    0.18527   -1.69906
 33 O    -0.90166   -0.00961    0.23061
 34 O     0.90166   -0.00961    0.23061
 35 O     0.00000   -0.00585   -0.72185
 36 O    -0.00000    0.04194    0.24503
 37 Ti    0.00000   -0.49584    0.03872
 38 Ti    0.00000   -0.11445   -0.63159
 39 O    -0.11111    0.09762    0.04605
 40 O     0.11111    0.09762    0.04605
 41 O    -0.00000    0.15515    0.49077
 42 O    -0.00000    0.12125    0.61557
 43 Ti    0.00000   -0.45714   -1.01515
 44 Ti    0.00000   -1.16835   -2.42179
 45 O    -0.20524    2.11503    0.86190
 46 O     0.20524    2.11503    0.86190
 47 O    -0.00000    0.33599    0.89673
 48 O    -0.00000    0.00528    2.24263
 49 Ti   -0.00000    0.02594   -3.62712
 50 Ti    0.00000   -0.00188    2.99423
 51 O    -2.48923   -0.00242   -0.94134
 52 O     2.48923   -0.00242   -0.94134
 53 O    -0.00000    0.01698    1.30635
 54 O    -0.00000    0.00061   -1.50734
 55 Ti   -0.00000    0.01419    1.93446
 56 Ti    0.00000   -0.19282   -1.58305
 57 O    -0.83341   -0.02700    0.13026
 58 O     0.83341   -0.02700    0.13026
 59 O    -0.00000    0.07100   -0.71660
 60 O     0.00000   -0.06236    0.26004
 61 Ti   -0.00000    0.03206   -0.55933
 62 Ti   -0.00000    0.12185   -0.65324
 63 O    -0.00085    0.02185    0.16615
 64 O     0.00085    0.02185    0.16615
 65 O     0.00000   -0.15076    0.62079
 66 O     0.00000   -0.35886    0.68799
 67 Ti   -0.00000    0.34329   -0.96729
 68 Ti   -0.00000    2.52410   -1.14773
 69 O    -0.45449   -1.50027    1.07339
 70 O     0.45449   -1.50027    1.07339
 71 O     0.00000   -0.60389    0.45547
 72 N     0.00000   -0.71879   -0.64094
 73 N    -0.00000    0.87780    1.34306
 74 O    -0.00000    0.11369   -0.81055

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
                NN                
          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    1.159556   25.463652    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.161621   24.929060    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.317916   24.566407    ( 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  11:59:33  -1.88   +inf  -610.357548    4      1      
iter:   2  12:01:32  -2.53  -3.17  -610.372263    3      1      
iter:   3  12:03:34  -2.87  -3.28  -610.362642    3      1      
iter:   4  12:05:34  -2.93  -3.34  -610.361252    3      1      
iter:   5  12:07:32  -3.33  -3.63  -610.359478    3      1      
iter:   6  12:09:29  -3.69  -3.71  -610.357260    3      1      
iter:   7  12:11:25  -3.71  -3.78  -610.359638    3      1      
iter:   8  12:13:25  -4.30  -3.91  -610.359922    2      1      
iter:   9  12:15:25  -4.65  -3.98  -610.358657    3      1      
iter:  10  12:17:26  -4.95  -4.10  -610.358829    3      1      
iter:  11  12:19:29  -5.35  -4.14  -610.357721    2      1      
iter:  12  12:21:31  -5.61  -4.37  -610.358547    3      1      
iter:  13  12:23:23  -5.87  -4.50  -610.358658    3      1      
iter:  14  12:25:13  -5.96  -4.64  -610.358542    2      1      
iter:  15  12:27:01  -6.35  -4.82  -610.358272    2      1      
iter:  16  12:28:46  -6.83  -4.88  -610.358285    2      1      
iter:  17  12:30:36  -7.13  -4.97  -610.358303    2      1      
iter:  18  12:32:25  -7.48  -5.03  -610.358405    2      1      

Converged after 18 iterations.

Dipole moment: (-53.286567, -55.012268, 1.319661) |e|*Ang

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

Kinetic:       +655.105420
Potential:     -808.125521
External:        +0.000000
XC:            -487.999815
Entropy (-ST):   -0.369336
Local:          +30.846179
--------------------------
Free energy:   -610.543073
Extrapolated:  -610.358405

Fermi level: -5.29572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.72105    0.21911
  0   297     -5.29632    0.11145
  0   298     -5.18831    0.05658
  0   299     -5.09472    0.02626

  1   296     -5.74813    0.43968
  1   297     -5.33445    0.26473
  1   298     -5.17744    0.10425
  1   299     -5.11097    0.06052



Forces in eV/Ang:
  0 O    -0.00000    0.00629    2.25789
  1 Ti    0.00000   -0.05006   -3.66021
  2 Ti    0.00000   -0.00360    2.98951
  3 O    -2.48773    0.00360   -0.94062
  4 O     2.48773    0.00360   -0.94062
  5 O    -0.00000    0.00243    1.45578
  6 O    -0.00000    0.01303   -1.50768
  7 Ti   -0.00000    0.02151    1.95729
  8 Ti   -0.00000    0.00014   -1.45288
  9 O    -0.84823    0.06553    0.17905
 10 O     0.84823    0.06553    0.17905
 11 O     0.00000   -0.01208   -0.83345
 12 O     0.00000   -0.07538    0.12327
 13 Ti   -0.00000    0.48319    0.01007
 14 Ti   -0.00000    0.05340   -0.62681
 15 O    -0.05034   -0.10795    0.06147
 16 O     0.05034   -0.10795    0.06147
 17 O     0.00000   -0.06560   -1.43266
 18 O    -0.00000    0.02529    0.76284
 19 Ti   -0.00000    0.22673   -0.89495
 20 Ru    0.00000   -0.89168    0.05295
 21 O     0.42433   -0.90261    0.23066
 22 O    -0.42433   -0.90261    0.23066
 23 O    -0.00000    0.28201    0.32432
 24 O     0.00000   -0.01046    2.24799
 25 Ti   -0.00000    0.02296   -3.67596
 26 Ti   -0.00000    0.00552    2.99005
 27 O    -2.48513   -0.00094   -0.93903
 28 O     2.48513   -0.00094   -0.93903
 29 O     0.00000   -0.00942    1.38225
 30 O     0.00000   -0.00881   -1.50270
 31 Ti    0.00000   -0.03607    1.96275
 32 Ti   -0.00000    0.18532   -1.69756
 33 O    -0.90164   -0.00964    0.23060
 34 O     0.90164   -0.00964    0.23060
 35 O     0.00000   -0.00586   -0.72243
 36 O    -0.00000    0.04154    0.24392
 37 Ti    0.00000   -0.49282    0.03949
 38 Ti    0.00000   -0.11411   -0.62961
 39 O    -0.11079    0.09729    0.04616
 40 O     0.11079    0.09729    0.04616
 41 O    -0.00000    0.15483    0.48801
 42 O    -0.00000    0.12184    0.61456
 43 Ti    0.00000   -0.45994   -1.01294
 44 Ti    0.00000   -1.16516   -2.44683
 45 O    -0.20492    2.11359    0.85401
 46 O     0.20492    2.11359    0.85401
 47 O    -0.00000    0.33853    0.89369
 48 O    -0.00000    0.00528    2.24274
 49 Ti   -0.00000    0.02593   -3.62644
 50 Ti    0.00000   -0.00188    2.99520
 51 O    -2.48954   -0.00242   -0.94122
 52 O     2.48954   -0.00242   -0.94122
 53 O    -0.00000    0.01701    1.30597
 54 O    -0.00000    0.00061   -1.50785
 55 Ti   -0.00000    0.01415    1.93552
 56 Ti    0.00000   -0.19290   -1.58175
 57 O    -0.83339   -0.02697    0.13029
 58 O     0.83339   -0.02697    0.13029
 59 O    -0.00000    0.07104   -0.71710
 60 O     0.00000   -0.06208    0.25941
 61 Ti   -0.00000    0.03062   -0.55760
 62 Ti   -0.00000    0.12121   -0.65205
 63 O    -0.00104    0.02204    0.16619
 64 O     0.00104    0.02204    0.16619
 65 O     0.00000   -0.15029    0.62179
 66 O     0.00000   -0.35874    0.68766
 67 Ti   -0.00000    0.34183   -0.96823
 68 Ti   -0.00000    2.52152   -1.15046
 69 O    -0.45541   -1.50017    1.07254
 70 O     0.45541   -1.50017    1.07254
 71 O     0.00000   -0.60458    0.45381
 72 N     0.00000   -0.17539   -0.54078
 73 N    -0.00000    0.89922    0.77562
 74 O     0.00000   -0.38318   -0.31390

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    O                
                NN                
          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    1.120256   25.456206    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.153373   24.968166    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.295430   24.559929    ( 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  12:54:59  -1.80   +inf  -610.402124    4      1      
iter:   2  12:56:56  -2.43  -3.04  -610.416754    3      1      
iter:   3  12:58:56  -2.72  -3.16  -610.397665    3      1      
iter:   4  13:00:54  -2.74  -3.21  -610.391785    3      1      
iter:   5  13:02:53  -3.18  -3.55  -610.390006    3      1      
iter:   6  13:04:54  -3.57  -3.62  -610.388239    3      1      
iter:   7  13:06:52  -3.58  -3.71  -610.388333    3      1      
iter:   8  13:08:50  -4.13  -3.84  -610.388202    3      1      
iter:   9  13:10:47  -4.49  -3.89  -610.387693    3      1      
iter:  10  13:12:44  -4.93  -4.01  -610.388369    2      1      
iter:  11  13:14:34  -5.18  -4.12  -610.387339    2      1      
iter:  12  13:16:24  -5.50  -4.26  -610.387819    2      1      
iter:  13  13:18:13  -5.73  -4.40  -610.387733    2      1      
iter:  14  13:19:53  -5.75  -4.49  -610.387685    3      1      
iter:  15  13:21:30  -6.12  -4.75  -610.387632    2      1      
iter:  16  13:23:11  -6.63  -4.81  -610.387586    2      1      
iter:  17  13:24:48  -6.70  -4.98  -610.387623    2      1      
iter:  18  13:26:29  -7.21  -5.15  -610.387587    2      1      
iter:  19  13:28:10  -7.59  -5.18  -610.387631    2      1      

Converged after 19 iterations.

Dipole moment: (-53.286648, -55.070686, 1.316282) |e|*Ang

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

Kinetic:       +653.767907
Potential:     -807.063801
External:        +0.000000
XC:            -487.748181
Entropy (-ST):   -0.370623
Local:          +30.841756
--------------------------
Free energy:   -610.572942
Extrapolated:  -610.387631

Fermi level: -5.30034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.72427    0.21906
  0   297     -5.29989    0.11086
  0   298     -5.19157    0.05601
  0   299     -5.10231    0.02695

  1   296     -5.75136    0.43961
  1   297     -5.33864    0.26426
  1   298     -5.18096    0.10337
  1   299     -5.11864    0.06213



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25724
  1 Ti    0.00000   -0.05006   -3.66038
  2 Ti    0.00000   -0.00359    2.98886
  3 O    -2.48737    0.00358   -0.94118
  4 O     2.48737    0.00358   -0.94118
  5 O    -0.00000    0.00242    1.45518
  6 O    -0.00000    0.01303   -1.50792
  7 Ti   -0.00000    0.02151    1.95731
  8 Ti   -0.00000    0.00020   -1.45296
  9 O    -0.84831    0.06549    0.17884
 10 O     0.84831    0.06549    0.17884
 11 O     0.00000   -0.01207   -0.83375
 12 O     0.00000   -0.07573    0.12308
 13 Ti   -0.00000    0.48183    0.00862
 14 Ti   -0.00000    0.05370   -0.62543
 15 O    -0.04979   -0.10776    0.06133
 16 O     0.04979   -0.10776    0.06133
 17 O     0.00000   -0.06773   -1.42636
 18 O    -0.00000    0.02553    0.76085
 19 Ti   -0.00000    0.23134   -0.88745
 20 Ru    0.00000   -0.88491    0.06419
 21 O     0.42219   -0.90097    0.23008
 22 O    -0.42219   -0.90097    0.23008
 23 O    -0.00000    0.28073    0.32048
 24 O     0.00000   -0.01043    2.24734
 25 Ti   -0.00000    0.02299   -3.67608
 26 Ti   -0.00000    0.00554    2.98942
 27 O    -2.48476   -0.00092   -0.93958
 28 O     2.48476   -0.00092   -0.93958
 29 O     0.00000   -0.00937    1.38162
 30 O     0.00000   -0.00878   -1.50292
 31 Ti    0.00000   -0.03601    1.96282
 32 Ti   -0.00000    0.18531   -1.69742
 33 O    -0.90172   -0.00960    0.23040
 34 O     0.90172   -0.00960    0.23040
 35 O     0.00000   -0.00587   -0.72277
 36 O    -0.00000    0.04108    0.24321
 37 Ti    0.00000   -0.48939    0.03908
 38 Ti    0.00000   -0.11366   -0.62802
 39 O    -0.11032    0.09695    0.04605
 40 O     0.11032    0.09695    0.04605
 41 O    -0.00000    0.15442    0.48544
 42 O    -0.00000    0.12224    0.61290
 43 Ti    0.00000   -0.46497   -1.00560
 44 Ti    0.00000   -1.15427   -2.47297
 45 O    -0.20496    2.11199    0.85239
 46 O     0.20496    2.11199    0.85239
 47 O    -0.00000    0.33964    0.89582
 48 O    -0.00000    0.00526    2.24208
 49 Ti   -0.00000    0.02591   -3.62656
 50 Ti    0.00000   -0.00190    2.99455
 51 O    -2.48915   -0.00242   -0.94176
 52 O     2.48915   -0.00242   -0.94176
 53 O    -0.00000    0.01696    1.30538
 54 O    -0.00000    0.00058   -1.50807
 55 Ti   -0.00000    0.01410    1.93555
 56 Ti    0.00000   -0.19294   -1.58185
 57 O    -0.83345   -0.02697    0.13010
 58 O     0.83345   -0.02697    0.13010
 59 O    -0.00000    0.07104   -0.71741
 60 O     0.00000   -0.06162    0.25913
 61 Ti   -0.00000    0.02909   -0.55663
 62 Ti   -0.00000    0.12038   -0.65107
 63 O    -0.00116    0.02215    0.16594
 64 O     0.00116    0.02215    0.16594
 65 O     0.00000   -0.14985    0.62156
 66 O     0.00000   -0.35874    0.68615
 67 Ti   -0.00000    0.34253   -0.96440
 68 Ti   -0.00000    2.51963   -1.14733
 69 O    -0.45639   -1.49993    1.07520
 70 O     0.45639   -1.49993    1.07520
 71 O     0.00000   -0.60604    0.45436
 72 N    -0.00000    0.71985   -0.65605
 73 N    -0.00000    0.17165    0.55934
 74 O     0.00000   -0.61701    0.07615

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                N                 
          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    1.091635   25.444073    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.144776   25.007232    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.272497   24.553809    ( 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  -1.86   +inf  -610.392838    4      1      
iter:   2  13:36:21  -2.48  -3.47  -610.394041    3      1      
iter:   3  13:38:20  -2.65  -3.58  -610.388363    3      1      
iter:   4  13:40:20  -3.05  -3.72  -610.390541    3      1      
iter:   5  13:42:25  -3.37  -3.71  -610.394223    3      1      
iter:   6  13:44:23  -3.62  -3.80  -610.394331    2      1      
iter:   7  13:46:26  -3.82  -3.79  -610.390746    3      1      
iter:   8  13:48:27  -4.26  -4.21  -610.390527    2      1      
iter:   9  13:50:30  -4.53  -4.21  -610.390717    2      1      
iter:  10  13:52:30  -4.81  -4.35  -610.391054    2      1      
iter:  11  13:54:32  -5.20  -4.50  -610.391142    2      1      
iter:  12  13:56:30  -5.57  -4.52  -610.391695    2      1      
iter:  13  13:58:28  -5.71  -4.51  -610.391537    2      1      
iter:  14  14:00:29  -6.08  -4.51  -610.391317    2      1      
iter:  15  14:02:30  -6.27  -4.56  -610.391415    2      1      
iter:  16  14:04:25  -6.35  -4.76  -610.391394    2      1      
iter:  17  14:06:16  -6.54  -4.99  -610.391436    2      1      
iter:  18  14:08:04  -6.65  -5.02  -610.391476    2      1      
iter:  19  14:09:51  -7.07  -5.21  -610.391363    2      1      
iter:  20  14:11:39  -7.50  -5.30  -610.391424    1      1      

Converged after 20 iterations.

Dipole moment: (-53.286711, -55.124585, 1.316296) |e|*Ang

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

Kinetic:       +653.703371
Potential:     -806.997856
External:        +0.000000
XC:            -487.752367
Entropy (-ST):   -0.371671
Local:          +30.841263
--------------------------
Free energy:   -610.577260
Extrapolated:  -610.391424

Fermi level: -5.30086

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.72432    0.21905
  0   297     -5.29922    0.11020
  0   298     -5.19060    0.05539
  0   299     -5.10616    0.02775

  1   296     -5.75143    0.43959
  1   297     -5.33879    0.26387
  1   298     -5.18027    0.10242
  1   299     -5.12217    0.06376



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25644
  1 Ti    0.00000   -0.05002   -3.66012
  2 Ti    0.00000   -0.00360    2.98910
  3 O    -2.48731    0.00359   -0.94104
  4 O     2.48731    0.00359   -0.94104
  5 O    -0.00000    0.00240    1.45498
  6 O    -0.00000    0.01301   -1.50844
  7 Ti   -0.00000    0.02153    1.95833
  8 Ti   -0.00000    0.00021   -1.45170
  9 O    -0.84832    0.06551    0.17884
 10 O     0.84832    0.06551    0.17884
 11 O     0.00000   -0.01212   -0.83406
 12 O     0.00000   -0.07625    0.12281
 13 Ti   -0.00000    0.48105    0.00819
 14 Ti   -0.00000    0.05384   -0.62391
 15 O    -0.04925   -0.10759    0.06139
 16 O     0.04925   -0.10759    0.06139
 17 O     0.00000   -0.07032   -1.41911
 18 O    -0.00000    0.02491    0.75928
 19 Ti   -0.00000    0.23536   -0.88239
 20 Ru    0.00000   -0.87560    0.06995
 21 O     0.42045   -0.89940    0.23010
 22 O    -0.42045   -0.89940    0.23010
 23 O    -0.00000    0.27780    0.31838
 24 O     0.00000   -0.01044    2.24651
 25 Ti   -0.00000    0.02296   -3.67582
 26 Ti   -0.00000    0.00552    2.98963
 27 O    -2.48471   -0.00093   -0.93945
 28 O     2.48471   -0.00093   -0.93945
 29 O     0.00000   -0.00940    1.38131
 30 O     0.00000   -0.00879   -1.50343
 31 Ti    0.00000   -0.03603    1.96383
 32 Ti   -0.00000    0.18530   -1.69600
 33 O    -0.90174   -0.00967    0.23037
 34 O     0.90174   -0.00967    0.23037
 35 O     0.00000   -0.00591   -0.72312
 36 O    -0.00000    0.04067    0.24250
 37 Ti    0.00000   -0.48697    0.03960
 38 Ti    0.00000   -0.11334   -0.62632
 39 O    -0.11000    0.09646    0.04602
 40 O     0.11000    0.09646    0.04602
 41 O    -0.00000    0.15408    0.48281
 42 O    -0.00000    0.12296    0.61119
 43 Ti    0.00000   -0.46724   -0.99857
 44 Ti    0.00000   -1.14771   -2.49036
 45 O    -0.20590    2.10997    0.84907
 46 O     0.20590    2.10997    0.84907
 47 O    -0.00000    0.34095    0.89530
 48 O    -0.00000    0.00528    2.24127
 49 Ti   -0.00000    0.02589   -3.62629
 50 Ti    0.00000   -0.00188    2.99478
 51 O    -2.48911   -0.00242   -0.94163
 52 O     2.48911   -0.00242   -0.94163
 53 O    -0.00000    0.01699    1.30515
 54 O    -0.00000    0.00061   -1.50857
 55 Ti   -0.00000    0.01410    1.93657
 56 Ti    0.00000   -0.19292   -1.58059
 57 O    -0.83348   -0.02694    0.13008
 58 O     0.83348   -0.02694    0.13008
 59 O    -0.00000    0.07113   -0.71759
 60 O     0.00000   -0.06114    0.25892
 61 Ti   -0.00000    0.02792   -0.55540
 62 Ti   -0.00000    0.11982   -0.64978
 63 O    -0.00140    0.02244    0.16579
 64 O     0.00140    0.02244    0.16579
 65 O     0.00000   -0.14913    0.62249
 66 O     0.00000   -0.35828    0.68497
 67 Ti   -0.00000    0.34101   -0.96149
 68 Ti   -0.00000    2.51694   -1.14639
 69 O    -0.45761   -1.49934    1.07590
 70 O     0.45761   -1.49934    1.07590
 71 O     0.00000   -0.60574    0.45517
 72 N    -0.00000    0.66187   -0.28199
 73 N    -0.00000    0.31258   -0.13754
 74 O     0.00000   -0.71688    0.45321

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                N                 
          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    1.094623   25.439680    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.149295   25.009992    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.268571   24.552939    ( 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  -3.27   +inf  -610.418994    3      1      
iter:   2  14:34:50  -3.91  -3.34  -610.404133    3      1      
iter:   3  14:36:49  -4.30  -3.43  -610.404796    3      1      
iter:   4  14:38:48  -4.20  -3.63  -610.395677    3      1      
iter:   5  14:40:51  -4.37  -3.84  -610.402431    4      1      
iter:   6  14:42:48  -4.66  -3.88  -610.401331    3      1      
iter:   7  14:44:45  -4.72  -3.93  -610.394638    3      1      
iter:   8  14:46:44  -4.99  -4.11  -610.396047    3      1      
iter:   9  14:48:42  -5.31  -4.26  -610.396903    3      1      
iter:  10  14:50:41  -5.69  -4.33  -610.396492    2      1      
iter:  11  14:52:38  -6.09  -4.34  -610.396603    2      1      
iter:  12  14:54:39  -6.26  -4.53  -610.396587    2      1      
iter:  13  14:56:39  -6.09  -4.59  -610.396437    3      1      
iter:  14  14:58:25  -6.40  -4.80  -610.396369    2      1      
iter:  15  15:00:07  -6.83  -4.90  -610.396380    2      1      
iter:  16  15:01:52  -6.88  -5.03  -610.396382    2      1      
iter:  17  15:03:36  -7.43  -5.21  -610.396410    2      1      

Converged after 17 iterations.

Dipole moment: (-53.286780, -55.110232, 1.312264) |e|*Ang

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

Kinetic:       +654.445046
Potential:     -807.558229
External:        +0.000000
XC:            -487.940794
Entropy (-ST):   -0.371713
Local:          +30.843424
--------------------------
Free energy:   -610.582267
Extrapolated:  -610.396410

Fermi level: -5.30492

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.72809    0.21904
  0   297     -5.30317    0.11014
  0   298     -5.19474    0.05542
  0   299     -5.11037    0.02779

  1   296     -5.75519    0.43957
  1   297     -5.34294    0.26397
  1   298     -5.18439    0.10246
  1   299     -5.12607    0.06367



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25545
  1 Ti    0.00000   -0.05002   -3.66091
  2 Ti    0.00000   -0.00360    2.98843
  3 O    -2.48720    0.00359   -0.94117
  4 O     2.48720    0.00359   -0.94117
  5 O    -0.00000    0.00241    1.45509
  6 O    -0.00000    0.01302   -1.50818
  7 Ti   -0.00000    0.02161    1.95847
  8 Ti   -0.00000    0.00019   -1.45177
  9 O    -0.84832    0.06550    0.17903
 10 O     0.84832    0.06550    0.17903
 11 O     0.00000   -0.01211   -0.83363
 12 O     0.00000   -0.07612    0.12339
 13 Ti   -0.00000    0.48122    0.00889
 14 Ti   -0.00000    0.05370   -0.62318
 15 O    -0.04928   -0.10750    0.06174
 16 O     0.04928   -0.10750    0.06174
 17 O     0.00000   -0.07036   -1.41939
 18 O    -0.00000    0.02534    0.75943
 19 Ti   -0.00000    0.23445   -0.87945
 20 Ru    0.00000   -0.87859    0.07211
 21 O     0.41997   -0.89864    0.23091
 22 O    -0.41997   -0.89864    0.23091
 23 O    -0.00000    0.27982    0.32061
 24 O     0.00000   -0.01043    2.24553
 25 Ti   -0.00000    0.02295   -3.67661
 26 Ti   -0.00000    0.00552    2.98894
 27 O    -2.48460   -0.00093   -0.93957
 28 O     2.48460   -0.00093   -0.93957
 29 O     0.00000   -0.00939    1.38142
 30 O     0.00000   -0.00878   -1.50316
 31 Ti    0.00000   -0.03613    1.96394
 32 Ti   -0.00000    0.18522   -1.69623
 33 O    -0.90173   -0.00965    0.23057
 34 O     0.90173   -0.00965    0.23057
 35 O     0.00000   -0.00592   -0.72270
 36 O    -0.00000    0.04062    0.24296
 37 Ti    0.00000   -0.48715    0.04017
 38 Ti    0.00000   -0.11332   -0.62566
 39 O    -0.10998    0.09644    0.04633
 40 O     0.10998    0.09644    0.04633
 41 O    -0.00000    0.15408    0.48390
 42 O    -0.00000    0.12267    0.61167
 43 Ti    0.00000   -0.46863   -0.99712
 44 Ti    0.00000   -1.14122   -2.49641
 45 O    -0.20601    2.10985    0.85277
 46 O     0.20601    2.10985    0.85277
 47 O    -0.00000    0.33988    0.89952
 48 O    -0.00000    0.00526    2.24029
 49 Ti   -0.00000    0.02590   -3.62709
 50 Ti    0.00000   -0.00187    2.99409
 51 O    -2.48898   -0.00242   -0.94176
 52 O     2.48898   -0.00242   -0.94176
 53 O    -0.00000    0.01698    1.30526
 54 O    -0.00000    0.00059   -1.50831
 55 Ti   -0.00000    0.01413    1.93659
 56 Ti    0.00000   -0.19280   -1.58075
 57 O    -0.83345   -0.02696    0.13022
 58 O     0.83345   -0.02696    0.13022
 59 O    -0.00000    0.07113   -0.71725
 60 O     0.00000   -0.06118    0.25926
 61 Ti   -0.00000    0.02794   -0.55462
 62 Ti   -0.00000    0.11994   -0.64887
 63 O    -0.00141    0.02238    0.16606
 64 O     0.00141    0.02238    0.16606
 65 O     0.00000   -0.14914    0.62242
 66 O     0.00000   -0.35836    0.68518
 67 Ti   -0.00000    0.34321   -0.95914
 68 Ti   -0.00000    2.51793   -1.14353
 69 O    -0.45769   -1.49972    1.07800
 70 O     0.45769   -1.49972    1.07800
 71 O     0.00000   -0.60662    0.45621
 72 N    -0.00000    0.51762   -0.20073
 73 N    -0.00000    0.06450   -0.12175
 74 O     0.00000   -0.30493    0.33584

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                N                 
          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    1.105706   25.432019    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.155839   25.006362    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.268574   24.554594    ( 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  15:23:53  -2.86   +inf  -610.457338    4      1      
iter:   2  15:25:50  -3.68  -3.09  -610.427350    3      1      
iter:   3  15:27:45  -4.19  -3.17  -610.424929    3      1      
iter:   4  15:29:40  -3.75  -3.36  -610.402961    3      1      
iter:   5  15:31:36  -4.07  -3.57  -610.412991    4      1      
iter:   6  15:33:34  -4.05  -3.65  -610.408991    3      1      
iter:   7  15:35:30  -4.07  -3.75  -610.400137    3      1      
iter:   8  15:37:25  -4.54  -3.96  -610.400741    3      1      
iter:   9  15:39:20  -5.04  -4.03  -610.401699    3      1      
iter:  10  15:41:16  -5.14  -4.14  -610.400433    3      1      
iter:  11  15:43:13  -5.68  -4.15  -610.401335    2      1      
iter:  12  15:45:12  -5.63  -4.26  -610.400869    3      1      
iter:  13  15:47:09  -5.54  -4.42  -610.400828    3      1      
iter:  14  15:49:05  -5.90  -4.55  -610.400579    2      1      
iter:  15  15:51:02  -6.13  -4.72  -610.400612    3      1      
iter:  16  15:53:00  -6.50  -4.82  -610.400775    2      1      
iter:  17  15:54:57  -6.74  -4.96  -610.400720    2      1      
iter:  18  15:56:50  -7.00  -5.11  -610.400780    2      1      
iter:  19  15:58:43  -7.20  -5.25  -610.400718    2      1      
iter:  20  16:00:30  -7.25  -5.29  -610.400740    2      1      
iter:  21  16:02:16  -7.55  -5.34  -610.400733    2      1      

Converged after 21 iterations.

Dipole moment: (-53.286743, -55.080726, 1.308937) |e|*Ang

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

Kinetic:       +656.049087
Potential:     -808.803524
External:        +0.000000
XC:            -488.306149
Entropy (-ST):   -0.371568
Local:          +30.845637
--------------------------
Free energy:   -610.586517
Extrapolated:  -610.400733

Fermi level: -5.30793

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.73105    0.21904
  0   297     -5.30629    0.11020
  0   298     -5.19798    0.05552
  0   299     -5.11305    0.02771

  1   296     -5.75816    0.43957
  1   297     -5.34611    0.26414
  1   298     -5.18756    0.10258
  1   299     -5.12856    0.06338



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25621
  1 Ti    0.00000   -0.05001   -3.66050
  2 Ti    0.00000   -0.00360    2.98895
  3 O    -2.48721    0.00360   -0.94080
  4 O     2.48721    0.00360   -0.94080
  5 O    -0.00000    0.00240    1.45517
  6 O    -0.00000    0.01302   -1.50825
  7 Ti   -0.00000    0.02156    1.95812
  8 Ti   -0.00000    0.00020   -1.45179
  9 O    -0.84840    0.06553    0.17893
 10 O     0.84840    0.06553    0.17893
 11 O     0.00000   -0.01209   -0.83369
 12 O     0.00000   -0.07603    0.12312
 13 Ti   -0.00000    0.48141    0.00872
 14 Ti   -0.00000    0.05354   -0.62423
 15 O    -0.04937   -0.10746    0.06159
 16 O     0.04937   -0.10746    0.06159
 17 O     0.00000   -0.07017   -1.41930
 18 O    -0.00000    0.02569    0.75961
 19 Ti   -0.00000    0.23266   -0.88041
 20 Ru    0.00000   -0.88267    0.06710
 21 O     0.42019   -0.89829    0.22878
 22 O    -0.42019   -0.89829    0.22878
 23 O    -0.00000    0.28142    0.32073
 24 O     0.00000   -0.01045    2.24626
 25 Ti   -0.00000    0.02295   -3.67621
 26 Ti   -0.00000    0.00551    2.98948
 27 O    -2.48461   -0.00093   -0.93920
 28 O     2.48461   -0.00093   -0.93920
 29 O     0.00000   -0.00942    1.38152
 30 O     0.00000   -0.00881   -1.50324
 31 Ti    0.00000   -0.03607    1.96361
 32 Ti   -0.00000    0.18528   -1.69623
 33 O    -0.90180   -0.00967    0.23047
 34 O     0.90180   -0.00967    0.23047
 35 O     0.00000   -0.00594   -0.72273
 36 O    -0.00000    0.04064    0.24297
 37 Ti    0.00000   -0.48812    0.03940
 38 Ti    0.00000   -0.11335   -0.62713
 39 O    -0.11002    0.09649    0.04621
 40 O     0.11002    0.09649    0.04621
 41 O    -0.00000    0.15389    0.48418
 42 O    -0.00000    0.12221    0.61211
 43 Ti    0.00000   -0.46883   -0.99996
 44 Ti    0.00000   -1.13793   -2.49798
 45 O    -0.20656    2.11070    0.85423
 46 O     0.20656    2.11070    0.85423
 47 O    -0.00000    0.33901    0.89947
 48 O    -0.00000    0.00528    2.24102
 49 Ti   -0.00000    0.02590   -3.62669
 50 Ti    0.00000   -0.00187    2.99462
 51 O    -2.48901   -0.00242   -0.94139
 52 O     2.48901   -0.00242   -0.94139
 53 O    -0.00000    0.01700    1.30532
 54 O    -0.00000    0.00062   -1.50839
 55 Ti   -0.00000    0.01412    1.93633
 56 Ti    0.00000   -0.19288   -1.58069
 57 O    -0.83355   -0.02696    0.13015
 58 O     0.83355   -0.02696    0.13015
 59 O    -0.00000    0.07113   -0.71736
 60 O     0.00000   -0.06127    0.25915
 61 Ti   -0.00000    0.02876   -0.55589
 62 Ti   -0.00000    0.12016   -0.64987
 63 O    -0.00142    0.02227    0.16589
 64 O     0.00142    0.02227    0.16589
 65 O     0.00000   -0.14919    0.62240
 66 O     0.00000   -0.35843    0.68523
 67 Ti   -0.00000    0.34538   -0.96039
 68 Ti   -0.00000    2.51899   -1.14416
 69 O    -0.45727   -1.50048    1.07625
 70 O     0.45727   -1.50048    1.07625
 71 O     0.00000   -0.60718    0.45379
 72 N     0.00000   -0.18981    0.08841
 73 N    -0.00000    0.16985   -0.13311
 74 O    -0.00000    0.23244    0.10475

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                N                 
          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    1.102815   25.427143    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.156525   25.008709    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.266970   24.556528    ( 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  16:12:35  -3.78   +inf  -610.403323    3      1      
iter:   2  16:14:35  -4.38  -3.95  -610.400086    3      1      
iter:   3  16:16:35  -4.67  -4.04  -610.401289    2      1      
iter:   4  16:18:34  -4.59  -4.18  -610.399609    3      1      
iter:   5  16:20:31  -5.30  -4.49  -610.400495    3      1      
iter:   6  16:22:32  -5.59  -4.64  -610.400512    2      1      
iter:   7  16:24:32  -5.76  -4.67  -610.400080    2      1      
iter:   8  16:26:30  -5.85  -4.85  -610.400250    2      1      
iter:   9  16:28:27  -6.31  -4.96  -610.400207    2      1      
iter:  10  16:30:26  -6.72  -5.12  -610.400246    2      1      
iter:  11  16:32:25  -7.07  -5.22  -610.400160    2      1      
iter:  12  16:34:24  -7.45  -5.28  -610.400181    2      1      

Converged after 12 iterations.

Dipole moment: (-53.286716, -55.083368, 1.307469) |e|*Ang

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

Kinetic:       +656.163458
Potential:     -808.891449
External:        +0.000000
XC:            -488.332805
Entropy (-ST):   -0.371673
Local:          +30.846451
--------------------------
Free energy:   -610.586017
Extrapolated:  -610.400181

Fermi level: -5.30962

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.73241    0.21903
  0   297     -5.30785    0.11013
  0   298     -5.19960    0.05549
  0   299     -5.11500    0.02777

  1   296     -5.75953    0.43956
  1   297     -5.34784    0.26417
  1   298     -5.18920    0.10255
  1   299     -5.13035    0.06344



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25653
  1 Ti    0.00000   -0.05002   -3.66030
  2 Ti    0.00000   -0.00360    2.98893
  3 O    -2.48710    0.00359   -0.94097
  4 O     2.48710    0.00359   -0.94097
  5 O    -0.00000    0.00240    1.45490
  6 O    -0.00000    0.01303   -1.50835
  7 Ti   -0.00000    0.02152    1.95788
  8 Ti   -0.00000    0.00020   -1.45211
  9 O    -0.84839    0.06551    0.17881
 10 O     0.84839    0.06551    0.17881
 11 O     0.00000   -0.01208   -0.83384
 12 O     0.00000   -0.07603    0.12292
 13 Ti   -0.00000    0.48103    0.00818
 14 Ti   -0.00000    0.05343   -0.62447
 15 O    -0.04942   -0.10750    0.06148
 16 O     0.04942   -0.10750    0.06148
 17 O     0.00000   -0.07030   -1.41972
 18 O    -0.00000    0.02583    0.75962
 19 Ti   -0.00000    0.23227   -0.88050
 20 Ru    0.00000   -0.88446    0.06745
 21 O     0.42044   -0.89857    0.22726
 22 O    -0.42044   -0.89857    0.22726
 23 O    -0.00000    0.28177    0.31765
 24 O     0.00000   -0.01044    2.24660
 25 Ti   -0.00000    0.02295   -3.67601
 26 Ti   -0.00000    0.00552    2.98947
 27 O    -2.48450   -0.00093   -0.93937
 28 O     2.48450   -0.00093   -0.93937
 29 O     0.00000   -0.00941    1.38126
 30 O     0.00000   -0.00879   -1.50333
 31 Ti    0.00000   -0.03604    1.96335
 32 Ti   -0.00000    0.18532   -1.69649
 33 O    -0.90180   -0.00965    0.23036
 34 O     0.90180   -0.00965    0.23036
 35 O     0.00000   -0.00592   -0.72282
 36 O    -0.00000    0.04067    0.24282
 37 Ti    0.00000   -0.48768    0.03870
 38 Ti    0.00000   -0.11312   -0.62728
 39 O    -0.11003    0.09659    0.04609
 40 O     0.11003    0.09659    0.04609
 41 O    -0.00000    0.15394    0.48402
 42 O    -0.00000    0.12217    0.61208
 43 Ti    0.00000   -0.46943   -1.00076
 44 Ti    0.00000   -1.13386   -2.50091
 45 O    -0.20635    2.11156    0.85453
 46 O     0.20635    2.11156    0.85453
 47 O    -0.00000    0.33922    0.89840
 48 O    -0.00000    0.00527    2.24135
 49 Ti   -0.00000    0.02590   -3.62647
 50 Ti    0.00000   -0.00188    2.99461
 51 O    -2.48889   -0.00242   -0.94156
 52 O     2.48889   -0.00242   -0.94156
 53 O    -0.00000    0.01699    1.30506
 54 O    -0.00000    0.00060   -1.50848
 55 Ti   -0.00000    0.01413    1.93611
 56 Ti    0.00000   -0.19292   -1.58096
 57 O    -0.83354   -0.02696    0.13006
 58 O     0.83354   -0.02696    0.13006
 59 O    -0.00000    0.07110   -0.71747
 60 O     0.00000   -0.06130    0.25897
 61 Ti   -0.00000    0.02882   -0.55614
 62 Ti   -0.00000    0.12004   -0.64984
 63 O    -0.00142    0.02221    0.16587
 64 O     0.00142    0.02221    0.16587
 65 O     0.00000   -0.14932    0.62225
 66 O     0.00000   -0.35848    0.68520
 67 Ti   -0.00000    0.34643   -0.96060
 68 Ti   -0.00000    2.51875   -1.14432
 69 O    -0.45734   -1.50068    1.07631
 70 O     0.45734   -1.50068    1.07631
 71 O     0.00000   -0.60792    0.45186
 72 N     0.00000   -0.09770    0.10471
 73 N     0.00000   -0.03535   -0.12631
 74 O    -0.00000    0.37526    0.06546

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                N                 
          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    1.092445   25.407133    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.156081   25.011209    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.266951   24.568395    ( 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  17:14:22  -2.80   +inf  -610.399717    3      1      
iter:   2  17:16:10  -3.49  -3.85  -610.399546    3      1      
iter:   3  17:18:00  -3.70  -3.98  -610.395899    3      1      
iter:   4  17:19:48  -3.95  -3.92  -610.397637    2      1      
iter:   5  17:21:37  -4.45  -4.19  -610.398629    3      1      
iter:   6  17:23:25  -4.63  -4.30  -610.398859    2      1      
iter:   7  17:25:13  -4.72  -4.36  -610.397953    3      1      
iter:   8  17:27:01  -5.06  -4.73  -610.397892    2      1      
iter:   9  17:28:50  -5.51  -4.83  -610.397911    2      1      
iter:  10  17:30:41  -5.78  -4.90  -610.398020    2      1      
iter:  11  17:32:32  -6.07  -4.96  -610.397999    2      1      
iter:  12  17:34:21  -6.51  -5.06  -610.398132    2      1      
iter:  13  17:36:11  -6.81  -5.25  -610.398079    2      1      
iter:  14  17:38:02  -7.10  -5.21  -610.398078    2      1      
iter:  15  17:39:53  -7.19  -5.38  -610.398077    2      1      
iter:  16  17:41:31  -7.56  -5.41  -610.398072    2      1      

Converged after 16 iterations.

Dipole moment: (-53.286752, -55.097158, 1.301696) |e|*Ang

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

Kinetic:       +656.295801
Potential:     -808.988260
External:        +0.000000
XC:            -488.363154
Entropy (-ST):   -0.371927
Local:          +30.843505
--------------------------
Free energy:   -610.584036
Extrapolated:  -610.398072

Fermi level: -5.31543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.73779    0.21901
  0   297     -5.31331    0.10993
  0   298     -5.20513    0.05537
  0   299     -5.12173    0.02800

  1   296     -5.76491    0.43954
  1   297     -5.35374    0.26427
  1   298     -5.19479    0.10237
  1   299     -5.13662    0.06369



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25671
  1 Ti    0.00000   -0.05000   -3.66014
  2 Ti    0.00000   -0.00360    2.98867
  3 O    -2.48705    0.00359   -0.94074
  4 O     2.48705    0.00359   -0.94074
  5 O    -0.00000    0.00240    1.45510
  6 O    -0.00000    0.01302   -1.50815
  7 Ti   -0.00000    0.02150    1.95771
  8 Ti   -0.00000    0.00018   -1.45240
  9 O    -0.84841    0.06551    0.17882
 10 O     0.84841    0.06551    0.17882
 11 O     0.00000   -0.01209   -0.83394
 12 O     0.00000   -0.07611    0.12291
 13 Ti   -0.00000    0.48068    0.00804
 14 Ti   -0.00000    0.05355   -0.62398
 15 O    -0.04914   -0.10742    0.06133
 16 O     0.04914   -0.10742    0.06133
 17 O     0.00000   -0.07021   -1.41864
 18 O    -0.00000    0.02650    0.75846
 19 Ti   -0.00000    0.23265   -0.87730
 20 Ru    0.00000   -0.88892    0.07012
 21 O     0.41937   -0.89754    0.22604
 22 O    -0.41937   -0.89754    0.22604
 23 O    -0.00000    0.28308    0.31574
 24 O     0.00000   -0.01044    2.24679
 25 Ti   -0.00000    0.02293   -3.67584
 26 Ti   -0.00000    0.00552    2.98921
 27 O    -2.48445   -0.00093   -0.93914
 28 O     2.48445   -0.00093   -0.93914
 29 O     0.00000   -0.00940    1.38144
 30 O     0.00000   -0.00879   -1.50314
 31 Ti    0.00000   -0.03606    1.96318
 32 Ti   -0.00000    0.18532   -1.69681
 33 O    -0.90181   -0.00966    0.23036
 34 O     0.90181   -0.00966    0.23036
 35 O     0.00000   -0.00594   -0.72295
 36 O    -0.00000    0.04061    0.24283
 37 Ti    0.00000   -0.48706    0.03888
 38 Ti    0.00000   -0.11308   -0.62680
 39 O    -0.10978    0.09653    0.04611
 40 O     0.10978    0.09653    0.04611
 41 O    -0.00000    0.15352    0.48444
 42 O    -0.00000    0.12183    0.61147
 43 Ti    0.00000   -0.47028   -0.99896
 44 Ti    0.00000   -1.12504   -2.50537
 45 O    -0.20911    2.11247    0.86002
 46 O     0.20911    2.11247    0.86002
 47 O    -0.00000    0.33812    0.89848
 48 O    -0.00000    0.00527    2.24153
 49 Ti   -0.00000    0.02591   -3.62630
 50 Ti    0.00000   -0.00188    2.99436
 51 O    -2.48884   -0.00242   -0.94133
 52 O     2.48884   -0.00242   -0.94133
 53 O    -0.00000    0.01698    1.30526
 54 O    -0.00000    0.00060   -1.50828
 55 Ti   -0.00000    0.01417    1.93593
 56 Ti    0.00000   -0.19289   -1.58127
 57 O    -0.83356   -0.02696    0.13005
 58 O     0.83356   -0.02696    0.13005
 59 O    -0.00000    0.07112   -0.71760
 60 O     0.00000   -0.06117    0.25901
 61 Ti   -0.00000    0.02874   -0.55579
 62 Ti   -0.00000    0.11985   -0.64928
 63 O    -0.00130    0.02218    0.16576
 64 O     0.00130    0.02218    0.16576
 65 O     0.00000   -0.14935    0.62157
 66 O     0.00000   -0.35852    0.68376
 67 Ti   -0.00000    0.34722   -0.95897
 68 Ti   -0.00000    2.51907   -1.14161
 69 O    -0.45784   -1.50113    1.07634
 70 O     0.45784   -1.50113    1.07634
 71 O     0.00000   -0.60831    0.44981
 72 N    -0.00000    0.06137    0.09679
 73 N     0.00000   -0.37979   -0.09221
 74 O    -0.00000    0.56395    0.01881

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                N                 
          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    1.082064   25.386728    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.154142   25.011389    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.269079   24.582275    ( 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  18:12:37  -2.78   +inf  -610.394164    3      1      
iter:   2  18:14:24  -3.49  -3.85  -610.398018    2      1      
iter:   3  18:16:14  -3.90  -3.92  -610.396149    2      1      
iter:   4  18:18:05  -3.98  -4.05  -610.396893    3      1      
iter:   5  18:19:52  -4.32  -4.27  -610.396756    3      1      
iter:   6  18:21:40  -4.59  -4.35  -610.396341    3      1      
iter:   7  18:23:29  -4.74  -4.46  -610.396935    3      1      
iter:   8  18:25:16  -5.19  -4.68  -610.397027    2      1      
iter:   9  18:27:04  -5.50  -4.75  -610.396982    2      1      
iter:  10  18:28:54  -5.84  -4.79  -610.396888    2      1      
iter:  11  18:30:43  -6.14  -4.86  -610.396603    2      1      
iter:  12  18:32:34  -6.46  -5.06  -610.396768    2      1      
iter:  13  18:34:23  -6.78  -5.20  -610.396864    2      1      
iter:  14  18:36:12  -7.03  -5.31  -610.396843    2      1      
iter:  15  18:38:02  -7.45  -5.40  -610.396754    2      1      

Converged after 15 iterations.

Dipole moment: (-53.286739, -55.115168, 1.297296) |e|*Ang

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

Kinetic:       +656.297809
Potential:     -808.996216
External:        +0.000000
XC:            -488.357507
Entropy (-ST):   -0.372194
Local:          +30.845257
--------------------------
Free energy:   -610.582851
Extrapolated:  -610.396754

Fermi level: -5.31997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.74177    0.21900
  0   297     -5.31755    0.10977
  0   298     -5.20937    0.05525
  0   299     -5.12712    0.02821

  1   296     -5.76890    0.43951
  1   297     -5.35836    0.26436
  1   298     -5.19909    0.10219
  1   299     -5.14162    0.06395



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25679
  1 Ti    0.00000   -0.05000   -3.66020
  2 Ti    0.00000   -0.00360    2.98871
  3 O    -2.48706    0.00359   -0.94083
  4 O     2.48706    0.00359   -0.94083
  5 O    -0.00000    0.00240    1.45490
  6 O    -0.00000    0.01303   -1.50834
  7 Ti   -0.00000    0.02147    1.95774
  8 Ti   -0.00000    0.00019   -1.45219
  9 O    -0.84840    0.06551    0.17874
 10 O     0.84840    0.06551    0.17874
 11 O     0.00000   -0.01208   -0.83414
 12 O     0.00000   -0.07609    0.12264
 13 Ti   -0.00000    0.48039    0.00774
 14 Ti   -0.00000    0.05327   -0.62422
 15 O    -0.04908   -0.10735    0.06126
 16 O     0.04908   -0.10735    0.06126
 17 O     0.00000   -0.07043   -1.41755
 18 O    -0.00000    0.02692    0.75805
 19 Ti   -0.00000    0.23172   -0.87584
 20 Ru    0.00000   -0.89454    0.06776
 21 O     0.41898   -0.89683    0.22402
 22 O    -0.41898   -0.89683    0.22402
 23 O    -0.00000    0.28392    0.31315
 24 O     0.00000   -0.01044    2.24685
 25 Ti   -0.00000    0.02293   -3.67591
 26 Ti   -0.00000    0.00552    2.98925
 27 O    -2.48446   -0.00093   -0.93923
 28 O     2.48446   -0.00093   -0.93923
 29 O     0.00000   -0.00941    1.38124
 30 O     0.00000   -0.00879   -1.50332
 31 Ti    0.00000   -0.03604    1.96318
 32 Ti   -0.00000    0.18535   -1.69657
 33 O    -0.90179   -0.00965    0.23027
 34 O     0.90179   -0.00965    0.23027
 35 O     0.00000   -0.00595   -0.72310
 36 O    -0.00000    0.04057    0.24262
 37 Ti    0.00000   -0.48697    0.03812
 38 Ti    0.00000   -0.11279   -0.62720
 39 O    -0.10970    0.09652    0.04604
 40 O     0.10970    0.09652    0.04604
 41 O    -0.00000    0.15333    0.48409
 42 O    -0.00000    0.12147    0.61120
 43 Ti    0.00000   -0.47125   -0.99831
 44 Ti    0.00000   -1.11773   -2.50744
 45 O    -0.21071    2.11376    0.86460
 46 O     0.21071    2.11376    0.86460
 47 O    -0.00000    0.33766    0.89702
 48 O    -0.00000    0.00527    2.24161
 49 Ti   -0.00000    0.02591   -3.62636
 50 Ti    0.00000   -0.00188    2.99440
 51 O    -2.48885   -0.00242   -0.94142
 52 O     2.48885   -0.00242   -0.94142
 53 O    -0.00000    0.01698    1.30505
 54 O    -0.00000    0.00059   -1.50848
 55 Ti   -0.00000    0.01417    1.93597
 56 Ti    0.00000   -0.19292   -1.58101
 57 O    -0.83354   -0.02697    0.12999
 58 O     0.83354   -0.02697    0.12999
 59 O    -0.00000    0.07112   -0.71781
 60 O     0.00000   -0.06123    0.25877
 61 Ti   -0.00000    0.02915   -0.55624
 62 Ti   -0.00000    0.11984   -0.64915
 63 O    -0.00132    0.02210    0.16568
 64 O     0.00132    0.02210    0.16568
 65 O     0.00000   -0.14934    0.62138
 66 O     0.00000   -0.35850    0.68329
 67 Ti   -0.00000    0.34927   -0.95800
 68 Ti   -0.00000    2.51917   -1.14104
 69 O    -0.45816   -1.50162    1.07600
 70 O     0.45816   -1.50162    1.07600
 71 O     0.00000   -0.60899    0.44770
 72 N    -0.00000    0.17096    0.11504
 73 N     0.00000   -0.58891   -0.08696
 74 O    -0.00000    0.66626    0.00343

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                N                 
          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    1.072498   25.367464    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.150886   25.007387    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.274717   24.598396    ( 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  19:14:37  -2.72   +inf  -610.390880    3      1      
iter:   2  19:16:25  -3.41  -3.59  -610.401240    3      1      
iter:   3  19:18:14  -3.83  -3.67  -610.397984    2      1      
iter:   4  19:20:01  -4.15  -3.91  -610.398549    2      1      
iter:   5  19:21:50  -4.15  -4.01  -610.398711    3      1      
iter:   6  19:23:38  -4.34  -4.10  -610.397870    3      1      
iter:   7  19:25:27  -4.85  -4.16  -610.398431    3      1      
iter:   8  19:27:14  -5.09  -4.34  -610.398377    2      1      
iter:   9  19:29:06  -5.42  -4.39  -610.398689    2      1      
iter:  10  19:30:54  -5.83  -4.58  -610.398537    2      1      
iter:  11  19:32:44  -6.08  -4.62  -610.398471    3      1      
iter:  12  19:34:32  -6.40  -4.74  -610.398476    2      1      
iter:  13  19:36:21  -6.31  -4.80  -610.398688    3      1      
iter:  14  19:38:11  -6.69  -5.07  -610.398553    2      1      
iter:  15  19:40:01  -7.16  -5.17  -610.398472    2      1      
iter:  16  19:41:50  -7.47  -5.30  -610.398458    2      1      

Converged after 16 iterations.

Dipole moment: (-53.286718, -55.136126, 1.294699) |e|*Ang

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

Kinetic:       +656.041381
Potential:     -808.812734
External:        +0.000000
XC:            -488.288978
Entropy (-ST):   -0.372304
Local:          +30.848024
--------------------------
Free energy:   -610.584610
Extrapolated:  -610.398458

Fermi level: -5.32248

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.74411    0.21899
  0   297     -5.31986    0.10966
  0   298     -5.21167    0.05516
  0   299     -5.13019    0.02834

  1   296     -5.77124    0.43950
  1   297     -5.36094    0.26444
  1   298     -5.20144    0.10206
  1   299     -5.14440    0.06410



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25684
  1 Ti    0.00000   -0.04999   -3.66010
  2 Ti    0.00000   -0.00360    2.98892
  3 O    -2.48717    0.00359   -0.94074
  4 O     2.48717    0.00359   -0.94074
  5 O    -0.00000    0.00240    1.45494
  6 O    -0.00000    0.01303   -1.50845
  7 Ti   -0.00000    0.02150    1.95777
  8 Ti   -0.00000    0.00020   -1.45203
  9 O    -0.84835    0.06554    0.17871
 10 O     0.84835    0.06554    0.17871
 11 O     0.00000   -0.01207   -0.83427
 12 O     0.00000   -0.07605    0.12253
 13 Ti   -0.00000    0.48025    0.00764
 14 Ti   -0.00000    0.05317   -0.62427
 15 O    -0.04894   -0.10722    0.06127
 16 O     0.04894   -0.10722    0.06127
 17 O     0.00000   -0.07048   -1.41667
 18 O    -0.00000    0.02725    0.75767
 19 Ti   -0.00000    0.23107   -0.87587
 20 Ru    0.00000   -0.89946    0.06496
 21 O     0.41876   -0.89642    0.22200
 22 O    -0.41876   -0.89642    0.22200
 23 O    -0.00000    0.28435    0.31052
 24 O     0.00000   -0.01045    2.24690
 25 Ti   -0.00000    0.02293   -3.67580
 26 Ti   -0.00000    0.00551    2.98946
 27 O    -2.48457   -0.00093   -0.93915
 28 O     2.48457   -0.00093   -0.93915
 29 O     0.00000   -0.00941    1.38127
 30 O     0.00000   -0.00881   -1.50343
 31 Ti    0.00000   -0.03607    1.96322
 32 Ti   -0.00000    0.18531   -1.69645
 33 O    -0.90174   -0.00968    0.23026
 34 O     0.90174   -0.00968    0.23026
 35 O     0.00000   -0.00600   -0.72324
 36 O    -0.00000    0.04047    0.24255
 37 Ti    0.00000   -0.48677    0.03792
 38 Ti    0.00000   -0.11269   -0.62728
 39 O    -0.10952    0.09649    0.04607
 40 O     0.10952    0.09649    0.04607
 41 O    -0.00000    0.15302    0.48440
 42 O    -0.00000    0.12115    0.61098
 43 Ti    0.00000   -0.47116   -0.99863
 44 Ti    0.00000   -1.11183   -2.50776
 45 O    -0.21228    2.11495    0.86881
 46 O     0.21228    2.11495    0.86881
 47 O    -0.00000    0.33728    0.89463
 48 O    -0.00000    0.00528    2.24166
 49 Ti   -0.00000    0.02591   -3.62627
 50 Ti    0.00000   -0.00187    2.99460
 51 O    -2.48896   -0.00242   -0.94134
 52 O     2.48896   -0.00242   -0.94134
 53 O    -0.00000    0.01698    1.30508
 54 O    -0.00000    0.00061   -1.50858
 55 Ti   -0.00000    0.01416    1.93598
 56 Ti    0.00000   -0.19289   -1.58088
 57 O    -0.83350   -0.02697    0.12995
 58 O     0.83350   -0.02697    0.12995
 59 O    -0.00000    0.07115   -0.71801
 60 O     0.00000   -0.06119    0.25865
 61 Ti   -0.00000    0.02919   -0.55622
 62 Ti   -0.00000    0.11983   -0.64892
 63 O    -0.00125    0.02201    0.16568
 64 O     0.00125    0.02201    0.16568
 65 O     0.00000   -0.14933    0.62133
 66 O     0.00000   -0.35839    0.68284
 67 Ti   -0.00000    0.35011   -0.95791
 68 Ti   -0.00000    2.51912   -1.14108
 69 O    -0.45846   -1.50211    1.07523
 70 O     0.45846   -1.50211    1.07523
 71 O     0.00000   -0.60930    0.44577
 72 N    -0.00000    0.31587    0.09981
 73 N     0.00000   -0.60770   -0.04509
 74 O    -0.00000    0.57621    0.01298

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                N                 
          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    1.062758   25.348950    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.147096   25.004390    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.279027   24.613916    ( 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  20:06:32  -2.76   +inf  -610.392172    3      1      
iter:   2  20:08:22  -3.45  -3.62  -610.401656    3      1      
iter:   3  20:10:10  -3.87  -3.70  -610.398891    2      1      
iter:   4  20:12:02  -4.18  -3.92  -610.399513    2      1      
iter:   5  20:13:50  -4.17  -4.03  -610.399642    3      1      
iter:   6  20:15:40  -4.37  -4.12  -610.398932    3      1      
iter:   7  20:17:29  -4.88  -4.19  -610.399426    3      1      
iter:   8  20:19:19  -5.14  -4.36  -610.399342    2      1      
iter:   9  20:21:08  -5.45  -4.42  -610.399656    2      1      
iter:  10  20:22:58  -5.83  -4.60  -610.399493    3      1      
iter:  11  20:24:46  -6.08  -4.63  -610.399453    3      1      
iter:  12  20:26:35  -6.39  -4.75  -610.399456    2      1      
iter:  13  20:28:25  -6.33  -4.81  -610.399644    3      1      
iter:  14  20:30:14  -6.68  -5.06  -610.399517    2      1      
iter:  15  20:32:04  -7.14  -5.15  -610.399435    2      1      
iter:  16  20:33:51  -7.46  -5.30  -610.399422    2      1      

Converged after 16 iterations.

Dipole moment: (-53.286725, -55.158477, 1.291995) |e|*Ang

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

Kinetic:       +655.775192
Potential:     -808.617609
External:        +0.000000
XC:            -488.221104
Entropy (-ST):   -0.372447
Local:          +30.850323
--------------------------
Free energy:   -610.585645
Extrapolated:  -610.399422

Fermi level: -5.32528

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.74660    0.21898
  0   297     -5.32246    0.10954
  0   298     -5.21425    0.05507
  0   299     -5.13358    0.02849

  1   296     -5.77374    0.43949
  1   297     -5.36382    0.26453
  1   298     -5.20407    0.10193
  1   299     -5.14752    0.06427



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25680
  1 Ti    0.00000   -0.04999   -3.66012
  2 Ti    0.00000   -0.00360    2.98884
  3 O    -2.48713    0.00359   -0.94074
  4 O     2.48713    0.00359   -0.94074
  5 O    -0.00000    0.00240    1.45487
  6 O    -0.00000    0.01303   -1.50845
  7 Ti   -0.00000    0.02150    1.95776
  8 Ti   -0.00000    0.00020   -1.45202
  9 O    -0.84836    0.06554    0.17870
 10 O     0.84836    0.06554    0.17870
 11 O     0.00000   -0.01206   -0.83428
 12 O     0.00000   -0.07606    0.12252
 13 Ti   -0.00000    0.48006    0.00756
 14 Ti   -0.00000    0.05308   -0.62414
 15 O    -0.04886   -0.10714    0.06125
 16 O     0.04886   -0.10714    0.06125
 17 O     0.00000   -0.07055   -1.41623
 18 O    -0.00000    0.02753    0.75739
 19 Ti   -0.00000    0.23074   -0.87465
 20 Ru    0.00000   -0.90361    0.06437
 21 O     0.41847   -0.89588    0.22095
 22 O    -0.41847   -0.89588    0.22095
 23 O    -0.00000    0.28492    0.30932
 24 O     0.00000   -0.01044    2.24685
 25 Ti   -0.00000    0.02292   -3.67582
 26 Ti   -0.00000    0.00551    2.98937
 27 O    -2.48453   -0.00093   -0.93914
 28 O     2.48453   -0.00093   -0.93914
 29 O     0.00000   -0.00941    1.38119
 30 O     0.00000   -0.00881   -1.50343
 31 Ti    0.00000   -0.03608    1.96321
 32 Ti   -0.00000    0.18531   -1.69644
 33 O    -0.90175   -0.00968    0.23025
 34 O     0.90175   -0.00968    0.23025
 35 O     0.00000   -0.00601   -0.72326
 36 O    -0.00000    0.04044    0.24253
 37 Ti    0.00000   -0.48653    0.03775
 38 Ti    0.00000   -0.11257   -0.62715
 39 O    -0.10943    0.09645    0.04607
 40 O     0.10943    0.09645    0.04607
 41 O    -0.00000    0.15284    0.48454
 42 O    -0.00000    0.12091    0.61080
 43 Ti    0.00000   -0.47117   -0.99721
 44 Ti    0.00000   -1.10576   -2.50769
 45 O    -0.21409    2.11592    0.87392
 46 O     0.21409    2.11592    0.87392
 47 O    -0.00000    0.33664    0.89367
 48 O    -0.00000    0.00527    2.24161
 49 Ti   -0.00000    0.02591   -3.62629
 50 Ti    0.00000   -0.00187    2.99451
 51 O    -2.48893   -0.00242   -0.94133
 52 O     2.48893   -0.00242   -0.94133
 53 O    -0.00000    0.01698    1.30500
 54 O    -0.00000    0.00061   -1.50858
 55 Ti   -0.00000    0.01418    1.93597
 56 Ti    0.00000   -0.19288   -1.58087
 57 O    -0.83351   -0.02698    0.12994
 58 O     0.83351   -0.02698    0.12994
 59 O    -0.00000    0.07115   -0.71805
 60 O     0.00000   -0.06118    0.25863
 61 Ti   -0.00000    0.02926   -0.55616
 62 Ti   -0.00000    0.11978   -0.64855
 63 O    -0.00124    0.02196    0.16565
 64 O     0.00124    0.02196    0.16565
 65 O     0.00000   -0.14932    0.62121
 66 O     0.00000   -0.35830    0.68240
 67 Ti   -0.00000    0.35056   -0.95671
 68 Ti   -0.00000    2.51912   -1.14018
 69 O    -0.45873   -1.50240    1.07518
 70 O     0.45873   -1.50240    1.07518
 71 O     0.00000   -0.60942    0.44476
 72 N    -0.00000    0.40975    0.02908
 73 N     0.00000   -0.61478   -0.04132
 74 O    -0.00000    0.43650    0.02701

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                N                 
          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    1.037370   25.333876    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.134909   24.997527    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.301730   24.639692    ( 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  21:16:43  -1.94   +inf  -610.633978    3      1      
iter:   2  21:18:34  -1.89  -2.27  -611.376877    34     1      
iter:   3  21:20:23  -2.54  -2.31  -610.693785    31     1      
iter:   4  21:22:13  -3.08  -2.61  -610.551836    4      1      
iter:   5  21:24:01  -3.36  -2.76  -610.507011    2      1      
iter:   6  21:25:51  -2.47  -2.86  -610.460342    4      1      
iter:   7  21:27:41  -2.58  -2.95  -610.428224    3      1      
iter:   8  21:29:31  -3.13  -2.95  -610.394536    4      1      
iter:   9  21:31:19  -3.30  -3.35  -610.383719    4      1      
iter:  10  21:33:11  -3.62  -3.38  -610.391929    3      1      
iter:  11  21:35:02  -3.60  -3.54  -610.382295    4      1      
iter:  12  21:36:50  -3.93  -3.56  -610.379957    3      1      
iter:  13  21:38:39  -4.23  -3.56  -610.379402    3      1      
iter:  14  21:40:27  -4.47  -3.64  -610.382094    3      1      
iter:  15  21:42:15  -4.54  -3.71  -610.382203    3      1      
iter:  16  21:44:04  -4.63  -3.82  -610.382721    3      1      
iter:  17  21:45:54  -4.87  -3.97  -610.381781    3      1      
iter:  18  21:47:40  -5.18  -4.07  -610.381569    3      1      
iter:  19  21:49:25  -5.37  -4.25  -610.382207    3      1      
iter:  20  21:51:08  -5.75  -4.42  -610.382439    2      1      
iter:  21  21:52:50  -5.85  -4.54  -610.382116    2      1      
iter:  22  21:54:32  -5.97  -4.66  -610.382287    2      1      
iter:  23  21:56:11  -6.29  -4.74  -610.382168    2      1      
iter:  24  21:57:50  -6.54  -4.85  -610.382165    2      1      
iter:  25  21:59:29  -6.57  -4.89  -610.382211    2      1      
iter:  26  22:01:13  -6.84  -5.01  -610.382206    2      1      
iter:  27  22:02:56  -7.09  -5.10  -610.382217    2      1      
iter:  28  22:04:38  -7.26  -5.23  -610.382254    2      1      
iter:  29  22:06:04  -7.49  -5.31  -610.382231    2      1      

Converged after 29 iterations.

Dipole moment: (-53.286741, -55.241890, 1.297224) |e|*Ang

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

Kinetic:       +652.207608
Potential:     -805.882745
External:        +0.000000
XC:            -487.366528
Entropy (-ST):   -0.372480
Local:          +30.845675
--------------------------
Free energy:   -610.568471
Extrapolated:  -610.382231

Fermi level: -5.32011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.74196    0.21900
  0   297     -5.31715    0.10946
  0   298     -5.20857    0.05486
  0   299     -5.12927    0.02870

  1   296     -5.76910    0.43951
  1   297     -5.35861    0.26447
  1   298     -5.19853    0.10163
  1   299     -5.14304    0.06464



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25590
  1 Ti    0.00000   -0.05001   -3.65975
  2 Ti    0.00000   -0.00361    2.98907
  3 O    -2.48757    0.00358   -0.94073
  4 O     2.48757    0.00358   -0.94073
  5 O    -0.00000    0.00240    1.45548
  6 O    -0.00000    0.01302   -1.50845
  7 Ti   -0.00000    0.02155    1.95796
  8 Ti   -0.00000    0.00022   -1.45153
  9 O    -0.84833    0.06551    0.17882
 10 O     0.84833    0.06551    0.17882
 11 O     0.00000   -0.01207   -0.83409
 12 O     0.00000   -0.07612    0.12295
 13 Ti   -0.00000    0.48010    0.00788
 14 Ti   -0.00000    0.05317   -0.62323
 15 O    -0.04876   -0.10710    0.06142
 16 O     0.04876   -0.10710    0.06142
 17 O     0.00000   -0.07102   -1.41570
 18 O    -0.00000    0.02698    0.75699
 19 Ti   -0.00000    0.23299   -0.87408
 20 Ru    0.00000   -0.90209    0.06618
 21 O     0.41831   -0.89599    0.22340
 22 O    -0.41831   -0.89599    0.22340
 23 O    -0.00000    0.28227    0.31009
 24 O     0.00000   -0.01042    2.24591
 25 Ti   -0.00000    0.02296   -3.67544
 26 Ti   -0.00000    0.00552    2.98958
 27 O    -2.48496   -0.00092   -0.93913
 28 O     2.48496   -0.00092   -0.93913
 29 O     0.00000   -0.00941    1.38178
 30 O     0.00000   -0.00879   -1.50342
 31 Ti    0.00000   -0.03612    1.96345
 32 Ti   -0.00000    0.18529   -1.69582
 33 O    -0.90173   -0.00966    0.23037
 34 O     0.90173   -0.00966    0.23037
 35 O     0.00000   -0.00597   -0.72309
 36 O    -0.00000    0.04051    0.24268
 37 Ti    0.00000   -0.48612    0.03817
 38 Ti    0.00000   -0.11252   -0.62591
 39 O    -0.10939    0.09631    0.04616
 40 O     0.10939    0.09631    0.04616
 41 O    -0.00000    0.15292    0.48387
 42 O    -0.00000    0.12135    0.60983
 43 Ti    0.00000   -0.46870   -0.99067
 44 Ti    0.00000   -1.10993   -2.49099
 45 O    -0.21619    2.11569    0.87891
 46 O     0.21619    2.11569    0.87891
 47 O    -0.00000    0.33738    0.89115
 48 O    -0.00000    0.00525    2.24069
 49 Ti   -0.00000    0.02588   -3.62593
 50 Ti    0.00000   -0.00186    2.99473
 51 O    -2.48935   -0.00242   -0.94132
 52 O     2.48935   -0.00242   -0.94132
 53 O    -0.00000    0.01697    1.30561
 54 O    -0.00000    0.00060   -1.50858
 55 Ti   -0.00000    0.01417    1.93618
 56 Ti    0.00000   -0.19287   -1.58037
 57 O    -0.83347   -0.02696    0.13007
 58 O     0.83347   -0.02696    0.13007
 59 O    -0.00000    0.07114   -0.71783
 60 O     0.00000   -0.06127    0.25899
 61 Ti   -0.00000    0.02881   -0.55557
 62 Ti   -0.00000    0.11958   -0.64761
 63 O    -0.00126    0.02208    0.16570
 64 O     0.00126    0.02208    0.16570
 65 O     0.00000   -0.14911    0.62148
 66 O     0.00000   -0.35806    0.68199
 67 Ti   -0.00000    0.34546   -0.95379
 68 Ti   -0.00000    2.51757   -1.14016
 69 O    -0.45917   -1.50159    1.07670
 70 O     0.45917   -1.50159    1.07670
 71 O     0.00000   -0.60763    0.44890
 72 N    -0.00000    1.58669   -0.41882
 73 N     0.00000   -0.20502   -0.02099
 74 O     0.00000   -1.07754    0.38344

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                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             
          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    1.041508   25.318649    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.134624   24.990765    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.296406   24.648578    ( 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  22:14:27  -2.69   +inf  -610.467395    4      1      
iter:   2  22:16:24  -3.42  -3.03  -610.431060    3      1      
iter:   3  22:18:21  -3.89  -3.12  -610.427421    3      1      
iter:   4  22:20:17  -3.67  -3.31  -610.402419    3      1      
iter:   5  22:22:11  -4.02  -3.53  -610.412534    4      1      
iter:   6  22:24:03  -3.96  -3.60  -610.408965    3      1      
iter:   7  22:25:56  -3.98  -3.68  -610.399339    3      1      
iter:   8  22:27:47  -4.41  -3.92  -610.398360    3      1      
iter:   9  22:29:38  -4.98  -3.97  -610.400123    3      1      
iter:  10  22:31:25  -5.05  -4.08  -610.398232    3      1      
iter:  11  22:33:12  -5.62  -4.12  -610.399218    3      1      
iter:  12  22:35:00  -5.58  -4.21  -610.398647    3      1      
iter:  13  22:36:49  -5.66  -4.35  -610.399133    3      1      
iter:  14  22:38:39  -5.92  -4.50  -610.398618    2      1      
iter:  15  22:40:31  -6.10  -4.59  -610.398634    3      1      
iter:  16  22:42:18  -6.42  -4.73  -610.398857    2      1      
iter:  17  22:44:02  -6.77  -4.86  -610.398924    2      1      
iter:  18  22:45:45  -6.91  -5.00  -610.398779    2      1      
iter:  19  22:47:30  -7.21  -5.15  -610.398834    2      1      
iter:  20  22:49:12  -7.50  -5.23  -610.398807    2      1      

Converged after 20 iterations.

Dipole moment: (-53.286807, -55.223995, 1.292347) |e|*Ang

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

Kinetic:       +653.926003
Potential:     -807.209206
External:        +0.000000
XC:            -487.777242
Entropy (-ST):   -0.372411
Local:          +30.847844
--------------------------
Free energy:   -610.585013
Extrapolated:  -610.398807

Fermi level: -5.32487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.74640    0.21899
  0   297     -5.32187    0.10945
  0   298     -5.21353    0.05494
  0   299     -5.13382    0.02865

  1   296     -5.77354    0.43950
  1   297     -5.36356    0.26468
  1   298     -5.20344    0.10175
  1   299     -5.14735    0.06440



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25611
  1 Ti    0.00000   -0.04999   -3.65994
  2 Ti    0.00000   -0.00360    2.98858
  3 O    -2.48685    0.00359   -0.94060
  4 O     2.48685    0.00359   -0.94060
  5 O    -0.00000    0.00240    1.45504
  6 O    -0.00000    0.01303   -1.50835
  7 Ti   -0.00000    0.02153    1.95853
  8 Ti   -0.00000    0.00019   -1.45149
  9 O    -0.84847    0.06553    0.17897
 10 O     0.84847    0.06553    0.17897
 11 O     0.00000   -0.01206   -0.83370
 12 O     0.00000   -0.07602    0.12327
 13 Ti   -0.00000    0.48043    0.00857
 14 Ti   -0.00000    0.05296   -0.62334
 15 O    -0.04895   -0.10698    0.06174
 16 O     0.04895   -0.10698    0.06174
 17 O     0.00000   -0.07083   -1.41632
 18 O    -0.00000    0.02753    0.75761
 19 Ti   -0.00000    0.23099   -0.87187
 20 Ru    0.00000   -0.90812    0.06398
 21 O     0.41803   -0.89463    0.22373
 22 O    -0.41803   -0.89463    0.22373
 23 O    -0.00000    0.28495    0.31404
 24 O     0.00000   -0.01044    2.24616
 25 Ti   -0.00000    0.02292   -3.67565
 26 Ti   -0.00000    0.00551    2.98911
 27 O    -2.48425   -0.00093   -0.93900
 28 O     2.48425   -0.00093   -0.93900
 29 O     0.00000   -0.00942    1.38135
 30 O     0.00000   -0.00881   -1.50331
 31 Ti    0.00000   -0.03611    1.96396
 32 Ti   -0.00000    0.18527   -1.69597
 33 O    -0.90186   -0.00967    0.23051
 34 O     0.90186   -0.00967    0.23051
 35 O     0.00000   -0.00602   -0.72268
 36 O    -0.00000    0.04048    0.24308
 37 Ti    0.00000   -0.48698    0.03851
 38 Ti    0.00000   -0.11257   -0.62648
 39 O    -0.10957    0.09627    0.04647
 40 O     0.10957    0.09627    0.04647
 41 O    -0.00000    0.15275    0.48504
 42 O    -0.00000    0.12071    0.61077
 43 Ti    0.00000   -0.46933   -0.99025
 44 Ti    0.00000   -1.10000   -2.49868
 45 O    -0.21808    2.11608    0.88724
 46 O     0.21808    2.11608    0.88724
 47 O    -0.00000    0.33511    0.89488
 48 O    -0.00000    0.00528    2.24091
 49 Ti   -0.00000    0.02591   -3.62611
 50 Ti    0.00000   -0.00187    2.99425
 51 O    -2.48865   -0.00242   -0.94120
 52 O     2.48865   -0.00242   -0.94120
 53 O    -0.00000    0.01698    1.30516
 54 O    -0.00000    0.00061   -1.50847
 55 Ti   -0.00000    0.01419    1.93668
 56 Ti    0.00000   -0.19283   -1.58035
 57 O    -0.83361   -0.02698    0.13018
 58 O     0.83361   -0.02698    0.13018
 59 O    -0.00000    0.07116   -0.71749
 60 O     0.00000   -0.06130    0.25918
 61 Ti   -0.00000    0.02928   -0.55544
 62 Ti   -0.00000    0.11987   -0.64762
 63 O    -0.00143    0.02198    0.16587
 64 O     0.00143    0.02198    0.16587
 65 O     0.00000   -0.14907    0.62157
 66 O     0.00000   -0.35805    0.68229
 67 Ti   -0.00000    0.34839   -0.95224
 68 Ti   -0.00000    2.51919   -1.13769
 69 O    -0.45894   -1.50216    1.07717
 70 O     0.45894   -1.50216    1.07717
 71 O     0.00000   -0.60791    0.44865
 72 N    -0.00000    0.80056   -0.19749
 73 N     0.00000   -0.09237   -0.05500
 74 O     0.00000   -0.49485    0.20157

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                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             
          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    1.052207   25.307071    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.133350   24.979542    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.284993   24.657419    ( 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  23:04:51  -2.34   +inf  -610.566631    3      1      
iter:   2  23:06:47  -3.08  -2.81  -610.486099    3      1      
iter:   3  23:08:42  -3.56  -2.90  -610.471034    3      1      
iter:   4  23:10:35  -3.22  -3.08  -610.415914    3      1      
iter:   5  23:12:28  -3.60  -3.31  -610.430583    4      1      
iter:   6  23:14:20  -3.56  -3.34  -610.418848    4      1      
iter:   7  23:16:13  -3.54  -3.47  -610.401652    2      1      
iter:   8  23:18:06  -4.02  -3.68  -610.401378    3      1      
iter:   9  23:19:59  -4.55  -3.78  -610.402842    3      1      
iter:  10  23:21:54  -4.85  -3.89  -610.402514    3      1      
iter:  11  23:23:50  -4.75  -3.98  -610.401028    3      1      
iter:  12  23:25:49  -5.10  -4.05  -610.401675    3      1      
iter:  13  23:27:47  -5.37  -4.18  -610.401047    3      1      
iter:  14  23:29:46  -5.76  -4.25  -610.401106    2      1      
iter:  15  23:31:40  -5.89  -4.34  -610.400879    2      1      
iter:  16  23:33:31  -6.13  -4.54  -610.400955    2      1      
iter:  17  23:35:21  -6.30  -4.62  -610.401089    2      1      
iter:  18  23:37:11  -6.50  -4.73  -610.401003    3      1      
iter:  19  23:38:57  -6.76  -4.97  -610.401086    2      1      
iter:  20  23:40:46  -7.00  -5.04  -610.401076    2      1      
iter:  21  23:42:37  -7.09  -5.24  -610.401090    2      1      
iter:  22  23:44:24  -7.44  -5.33  -610.401054    2      1      

Converged after 22 iterations.

Dipole moment: (-53.286791, -55.185999, 1.283208) |e|*Ang

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

Kinetic:       +657.067519
Potential:     -809.640095
External:        +0.000000
XC:            -488.490590
Entropy (-ST):   -0.372260
Local:          +30.848242
--------------------------
Free energy:   -610.587184
Extrapolated:  -610.401054

Fermi level: -5.33375

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.75482    0.21897
  0   297     -5.33082    0.10949
  0   298     -5.22273    0.05507
  0   299     -5.14218    0.02852

  1   296     -5.78198    0.43948
  1   297     -5.37271    0.26497
  1   298     -5.21259    0.10196
  1   299     -5.15552    0.06401



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25707
  1 Ti    0.00000   -0.04996   -3.66002
  2 Ti    0.00000   -0.00361    2.98790
  3 O    -2.48682    0.00359   -0.94064
  4 O     2.48682    0.00359   -0.94064
  5 O    -0.00000    0.00240    1.45505
  6 O    -0.00000    0.01304   -1.50804
  7 Ti   -0.00000    0.02161    1.95764
  8 Ti   -0.00000    0.00014   -1.45250
  9 O    -0.84846    0.06554    0.17876
 10 O     0.84846    0.06554    0.17876
 11 O     0.00000   -0.01204   -0.83360
 12 O     0.00000   -0.07591    0.12328
 13 Ti   -0.00000    0.48048    0.00887
 14 Ti   -0.00000    0.05270   -0.62351
 15 O    -0.04904   -0.10695    0.06155
 16 O     0.04904   -0.10695    0.06155
 17 O     0.00000   -0.07020   -1.41793
 18 O    -0.00000    0.02834    0.75808
 19 Ti   -0.00000    0.22719   -0.87202
 20 Ru    0.00000   -0.91619    0.06072
 21 O     0.41823   -0.89393    0.22070
 22 O    -0.41823   -0.89393    0.22070
 23 O    -0.00000    0.28816    0.31409
 24 O     0.00000   -0.01043    2.24713
 25 Ti   -0.00000    0.02287   -3.67574
 26 Ti   -0.00000    0.00549    2.98837
 27 O    -2.48422   -0.00092   -0.93905
 28 O     2.48422   -0.00092   -0.93905
 29 O     0.00000   -0.00943    1.38137
 30 O     0.00000   -0.00880   -1.50304
 31 Ti    0.00000   -0.03626    1.96304
 32 Ti   -0.00000    0.18519   -1.69713
 33 O    -0.90184   -0.00966    0.23029
 34 O     0.90184   -0.00966    0.23029
 35 O     0.00000   -0.00601   -0.72259
 36 O    -0.00000    0.04046    0.24337
 37 Ti    0.00000   -0.48759    0.03837
 38 Ti    0.00000   -0.11256   -0.62659
 39 O    -0.10954    0.09641    0.04641
 40 O     0.10954    0.09641    0.04641
 41 O    -0.00000    0.15253    0.48643
 42 O    -0.00000    0.11999    0.61169
 43 Ti    0.00000   -0.46943   -0.99347
 44 Ti    0.00000   -1.08878   -2.50450
 45 O    -0.21900    2.11816    0.89226
 46 O     0.21900    2.11816    0.89226
 47 O    -0.00000    0.33320    0.89566
 48 O    -0.00000    0.00526    2.24188
 49 Ti   -0.00000    0.02593   -3.62623
 50 Ti    0.00000   -0.00184    2.99353
 51 O    -2.48862   -0.00242   -0.94125
 52 O     2.48862   -0.00242   -0.94125
 53 O    -0.00000    0.01699    1.30515
 54 O    -0.00000    0.00060   -1.50819
 55 Ti   -0.00000    0.01426    1.93572
 56 Ti    0.00000   -0.19270   -1.58140
 57 O    -0.83356   -0.02699    0.12993
 58 O     0.83356   -0.02699    0.12993
 59 O    -0.00000    0.07115   -0.71749
 60 O     0.00000   -0.06125    0.25924
 61 Ti   -0.00000    0.02985   -0.55533
 62 Ti   -0.00000    0.12017   -0.64705
 63 O    -0.00127    0.02180    0.16590
 64 O     0.00127    0.02180    0.16590
 65 O     0.00000   -0.14930    0.62138
 66 O     0.00000   -0.35801    0.68243
 67 Ti   -0.00000    0.35238   -0.95276
 68 Ti   -0.00000    2.52066   -1.13652
 69 O    -0.45876   -1.50338    1.07555
 70 O     0.45876   -1.50338    1.07555
 71 O     0.00000   -0.60888    0.44475
 72 N     0.00000   -0.53214    0.09158
 73 N    -0.00000    0.08797   -0.00312
 74 O    -0.00000    0.64924   -0.19500

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                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             
          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    1.042598   25.311242    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.132264   24.981216    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.294780   24.656361    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:07:52  -2.64   +inf  -610.416015    4      1      
iter:   2  00:09:49  -2.81  -2.68  -610.540856    32     1      
iter:   3  00:11:42  -3.51  -2.83  -610.459325    4      1      
iter:   4  00:13:36  -4.01  -3.06  -610.449438    4      1      
iter:   5  00:15:31  -3.14  -3.13  -610.393909    32     1      
iter:   6  00:17:24  -3.54  -3.33  -610.413363    4      1      
iter:   7  00:19:16  -3.82  -3.56  -610.415474    2      1      
iter:   8  00:21:10  -4.08  -3.58  -610.409655    3      1      
iter:   9  00:23:04  -4.12  -3.72  -610.404111    3      1      
iter:  10  00:24:59  -4.35  -3.86  -610.400320    3      1      
iter:  11  00:26:53  -4.99  -3.85  -610.405008    3      1      
iter:  12  00:28:48  -5.07  -3.93  -610.403867    3      1      
iter:  13  00:30:42  -5.23  -4.04  -610.402793    3      1      
iter:  14  00:32:34  -5.55  -4.12  -610.403090    2      1      
iter:  15  00:34:28  -5.74  -4.32  -610.402990    3      1      
iter:  16  00:36:22  -5.80  -4.35  -610.402591    3      1      
iter:  17  00:38:13  -5.65  -4.53  -610.402982    3      1      
iter:  18  00:40:00  -6.12  -4.69  -610.403020    2      1      
iter:  19  00:41:48  -6.34  -4.74  -610.403003    2      1      
iter:  20  00:43:32  -6.55  -4.84  -610.402932    2      1      
iter:  21  00:45:16  -6.77  -4.99  -610.402973    2      1      
iter:  22  00:47:01  -6.96  -5.09  -610.402998    2      1      
iter:  23  00:48:45  -7.06  -5.18  -610.403011    2      1      
iter:  24  00:50:22  -7.28  -5.20  -610.403006    2      1      
iter:  25  00:52:04  -7.43  -5.26  -610.402994    2      1      

Converged after 25 iterations.

Dipole moment: (-53.286744, -55.217695, 1.286893) |e|*Ang

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

Kinetic:       +654.730897
Potential:     -807.844092
External:        +0.000000
XC:            -487.952576
Entropy (-ST):   -0.372298
Local:          +30.848926
--------------------------
Free energy:   -610.589143
Extrapolated:  -610.402994

Fermi level: -5.33008

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.75133    0.21898
  0   297     -5.32719    0.10951
  0   298     -5.21890    0.05501
  0   299     -5.13870    0.02857

  1   296     -5.77847    0.43948
  1   297     -5.36893    0.26486
  1   298     -5.20880    0.10187
  1   299     -5.15213    0.06416



Forces in eV/Ang:
  0 O    -0.00000    0.00629    2.25741
  1 Ti    0.00000   -0.05001   -3.66027
  2 Ti    0.00000   -0.00360    2.98856
  3 O    -2.48716    0.00359   -0.94077
  4 O     2.48716    0.00359   -0.94077
  5 O    -0.00000    0.00240    1.45500
  6 O    -0.00000    0.01303   -1.50808
  7 Ti   -0.00000    0.02148    1.95786
  8 Ti   -0.00000    0.00019   -1.45225
  9 O    -0.84836    0.06551    0.17899
 10 O     0.84836    0.06551    0.17899
 11 O     0.00000   -0.01204   -0.83379
 12 O     0.00000   -0.07594    0.12301
 13 Ti   -0.00000    0.48012    0.00813
 14 Ti   -0.00000    0.05287   -0.62387
 15 O    -0.04891   -0.10704    0.06149
 16 O     0.04891   -0.10704    0.06149
 17 O     0.00000   -0.07037   -1.41779
 18 O    -0.00000    0.02787    0.75752
 19 Ti   -0.00000    0.22943   -0.87387
 20 Ru    0.00000   -0.91235    0.06083
 21 O     0.41850   -0.89537    0.22038
 22 O    -0.41850   -0.89537    0.22038
 23 O    -0.00000    0.28558    0.30774
 24 O     0.00000   -0.01044    2.24749
 25 Ti   -0.00000    0.02293   -3.67597
 26 Ti   -0.00000    0.00552    2.98910
 27 O    -2.48455   -0.00093   -0.93918
 28 O     2.48455   -0.00093   -0.93918
 29 O     0.00000   -0.00941    1.38135
 30 O     0.00000   -0.00879   -1.50305
 31 Ti    0.00000   -0.03609    1.96329
 32 Ti   -0.00000    0.18531   -1.69668
 33 O    -0.90174   -0.00964    0.23054
 34 O     0.90174   -0.00964    0.23054
 35 O     0.00000   -0.00599   -0.72273
 36 O    -0.00000    0.04057    0.24307
 37 Ti    0.00000   -0.48702    0.03779
 38 Ti    0.00000   -0.11244   -0.62687
 39 O    -0.10943    0.09644    0.04629
 40 O     0.10943    0.09644    0.04629
 41 O    -0.00000    0.15272    0.48540
 42 O    -0.00000    0.12053    0.61074
 43 Ti    0.00000   -0.46897   -0.99373
 44 Ti    0.00000   -1.09573   -2.49878
 45 O    -0.21783    2.11809    0.88642
 46 O     0.21783    2.11809    0.88642
 47 O    -0.00000    0.33545    0.89063
 48 O    -0.00000    0.00526    2.24223
 49 Ti   -0.00000    0.02591   -3.62643
 50 Ti    0.00000   -0.00187    2.99423
 51 O    -2.48895   -0.00242   -0.94136
 52 O     2.48895   -0.00242   -0.94136
 53 O    -0.00000    0.01697    1.30515
 54 O    -0.00000    0.00059   -1.50821
 55 Ti   -0.00000    0.01421    1.93605
 56 Ti    0.00000   -0.19287   -1.58105
 57 O    -0.83349   -0.02699    0.13024
 58 O     0.83349   -0.02699    0.13024
 59 O    -0.00000    0.07111   -0.71758
 60 O     0.00000   -0.06139    0.25903
 61 Ti   -0.00000    0.02963   -0.55601
 62 Ti   -0.00000    0.11981   -0.64777
 63 O    -0.00121    0.02188    0.16582
 64 O     0.00121    0.02188    0.16582
 65 O     0.00000   -0.14940    0.62104
 66 O     0.00000   -0.35811    0.68205
 67 Ti   -0.00000    0.34960   -0.95365
 68 Ti   -0.00000    2.51935   -1.13862
 69 O    -0.45905   -1.50280    1.07599
 70 O     0.45905   -1.50280    1.07599
 71 O     0.00000   -0.60884    0.44379
 72 N    -0.00000    0.51262   -0.23923
 73 N     0.00000   -0.10870    0.05293
 74 O     0.00000   -0.21457    0.03501

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                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             
          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    1.045917   25.310096    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.130689   24.978008    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.291536   24.657384    ( 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  01:06:29  -3.48   +inf  -610.428131    3      1      
iter:   2  01:08:25  -4.17  -3.35  -610.412237    3      1      
iter:   3  01:10:19  -4.61  -3.43  -610.412872    3      1      
iter:   4  01:12:10  -4.43  -3.66  -610.405119    3      1      
iter:   5  01:14:05  -4.49  -3.87  -610.410319    4      1      
iter:   6  01:16:00  -4.60  -3.91  -610.408309    3      1      
iter:   7  01:17:54  -4.78  -4.02  -610.402919    3      1      
iter:   8  01:19:47  -5.11  -4.14  -610.404092    3      1      
iter:   9  01:21:44  -5.45  -4.29  -610.404866    3      1      
iter:  10  01:23:38  -5.76  -4.38  -610.404370    3      1      
iter:  11  01:25:32  -6.11  -4.38  -610.404596    3      1      
iter:  12  01:27:26  -6.41  -4.53  -610.404593    2      1      
iter:  13  01:29:20  -6.14  -4.59  -610.404505    3      1      
iter:  14  01:31:14  -6.33  -4.80  -610.404339    2      1      
iter:  15  01:33:03  -6.64  -4.93  -610.404299    2      1      
iter:  16  01:34:51  -6.83  -5.04  -610.404377    2      1      
iter:  17  01:36:37  -7.33  -5.10  -610.404388    2      1      
iter:  18  01:38:26  -7.53  -5.22  -610.404436    2      1      

Converged after 18 iterations.

Dipole moment: (-53.286794, -55.209611, 1.287069) |e|*Ang

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

Kinetic:       +655.539200
Potential:     -808.464756
External:        +0.000000
XC:            -488.140774
Entropy (-ST):   -0.372077
Local:          +30.847933
--------------------------
Free energy:   -610.590475
Extrapolated:  -610.404436

Fermi level: -5.32950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.75122    0.21899
  0   297     -5.32664    0.10952
  0   298     -5.21845    0.05506
  0   299     -5.13779    0.02849

  1   296     -5.77837    0.43951
  1   297     -5.36839    0.26490
  1   298     -5.20833    0.10196
  1   299     -5.15121    0.06398



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25616
  1 Ti    0.00000   -0.05001   -3.66029
  2 Ti    0.00000   -0.00359    2.98833
  3 O    -2.48703    0.00359   -0.94076
  4 O     2.48703    0.00359   -0.94076
  5 O    -0.00000    0.00241    1.45518
  6 O    -0.00000    0.01304   -1.50828
  7 Ti   -0.00000    0.02143    1.95835
  8 Ti   -0.00000    0.00020   -1.45165
  9 O    -0.84845    0.06548    0.17898
 10 O     0.84845    0.06548    0.17898
 11 O     0.00000   -0.01204   -0.83372
 12 O     0.00000   -0.07588    0.12316
 13 Ti   -0.00000    0.48030    0.00852
 14 Ti   -0.00000    0.05287   -0.62368
 15 O    -0.04908   -0.10706    0.06164
 16 O     0.04908   -0.10706    0.06164
 17 O     0.00000   -0.07028   -1.41874
 18 O    -0.00000    0.02794    0.75814
 19 Ti   -0.00000    0.22874   -0.87237
 20 Ru    0.00000   -0.91295    0.06201
 21 O     0.41848   -0.89466    0.22293
 22 O    -0.41848   -0.89466    0.22293
 23 O    -0.00000    0.28652    0.31406
 24 O     0.00000   -0.01043    2.24625
 25 Ti   -0.00000    0.02293   -3.67600
 26 Ti   -0.00000    0.00553    2.98889
 27 O    -2.48442   -0.00092   -0.93916
 28 O     2.48442   -0.00092   -0.93916
 29 O     0.00000   -0.00940    1.38155
 30 O     0.00000   -0.00878   -1.50325
 31 Ti    0.00000   -0.03601    1.96378
 32 Ti   -0.00000    0.18536   -1.69613
 33 O    -0.90184   -0.00960    0.23053
 34 O     0.90184   -0.00960    0.23053
 35 O     0.00000   -0.00595   -0.72263
 36 O    -0.00000    0.04064    0.24320
 37 Ti    0.00000   -0.48737    0.03810
 38 Ti    0.00000   -0.11249   -0.62681
 39 O    -0.10962    0.09649    0.04647
 40 O     0.10962    0.09649    0.04647
 41 O    -0.00000    0.15285    0.48601
 42 O    -0.00000    0.12035    0.61141
 43 Ti    0.00000   -0.46866   -0.99219
 44 Ti    0.00000   -1.09393   -2.49877
 45 O    -0.21834    2.11754    0.89078
 46 O     0.21834    2.11754    0.89078
 47 O    -0.00000    0.33419    0.89470
 48 O    -0.00000    0.00525    2.24099
 49 Ti   -0.00000    0.02592   -3.62644
 50 Ti    0.00000   -0.00189    2.99403
 51 O    -2.48880   -0.00242   -0.94134
 52 O     2.48880   -0.00242   -0.94134
 53 O    -0.00000    0.01695    1.30533
 54 O    -0.00000    0.00057   -1.50840
 55 Ti   -0.00000    0.01419    1.93655
 56 Ti    0.00000   -0.19292   -1.58044
 57 O    -0.83360   -0.02700    0.13023
 58 O     0.83360   -0.02700    0.13023
 59 O    -0.00000    0.07108   -0.71750
 60 O     0.00000   -0.06152    0.25912
 61 Ti   -0.00000    0.02979   -0.55588
 62 Ti   -0.00000    0.11990   -0.64762
 63 O    -0.00128    0.02184    0.16593
 64 O     0.00128    0.02184    0.16593
 65 O     0.00000   -0.14947    0.62132
 66 O     0.00000   -0.35810    0.68243
 67 Ti   -0.00000    0.34992   -0.95230
 68 Ti   -0.00000    2.51980   -1.13698
 69 O    -0.45885   -1.50288    1.07702
 70 O     0.45885   -1.50288    1.07702
 71 O     0.00000   -0.60822    0.44678
 72 N    -0.00000    0.05037   -0.11787
 73 N    -0.00000    0.13649    0.02024
 74 O    -0.00000    0.01015   -0.04303

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                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             
          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    1.043398   25.309243    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.129487   24.978542    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.289115   24.656950    ( 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  01:57:27  -4.32   +inf  -610.403464    3      1      
iter:   2  01:59:23  -5.06  -4.15  -610.404412    2      1      
iter:   3  02:01:18  -4.97  -4.27  -610.403180    2      1      
iter:   4  02:03:13  -4.92  -4.23  -610.404246    2      1      
iter:   5  02:05:06  -5.93  -4.73  -610.403950    2      1      
iter:   6  02:07:02  -6.07  -4.84  -610.403876    3      1      
iter:   7  02:08:55  -6.08  -4.95  -610.404114    2      1      
iter:   8  02:10:51  -6.83  -5.10  -610.404126    2      1      
iter:   9  02:12:44  -7.06  -5.24  -610.404038    2      1      
iter:  10  02:14:37  -7.29  -5.39  -610.404029    2      1      
iter:  11  02:16:32  -7.96  -5.47  -610.404010    2      1      

Converged after 11 iterations.

Dipole moment: (-53.286770, -55.214210, 1.285887) |e|*Ang

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

Kinetic:       +655.529394
Potential:     -808.460012
External:        +0.000000
XC:            -488.135846
Entropy (-ST):   -0.372332
Local:          +30.848619
--------------------------
Free energy:   -610.590176
Extrapolated:  -610.404010

Fermi level: -5.33127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.75238    0.21897
  0   297     -5.32838    0.10951
  0   298     -5.22013    0.05502
  0   299     -5.13985    0.02856

  1   296     -5.77953    0.43948
  1   297     -5.37014    0.26488
  1   298     -5.21001    0.10188
  1   299     -5.15332    0.06416



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25690
  1 Ti    0.00000   -0.04999   -3.66002
  2 Ti    0.00000   -0.00359    2.98837
  3 O    -2.48689    0.00359   -0.94060
  4 O     2.48689    0.00359   -0.94060
  5 O    -0.00000    0.00241    1.45507
  6 O    -0.00000    0.01304   -1.50820
  7 Ti   -0.00000    0.02151    1.95783
  8 Ti   -0.00000    0.00021   -1.45211
  9 O    -0.84842    0.06554    0.17885
 10 O     0.84842    0.06554    0.17885
 11 O     0.00000   -0.01203   -0.83403
 12 O     0.00000   -0.07590    0.12283
 13 Ti   -0.00000    0.48028    0.00803
 14 Ti   -0.00000    0.05288   -0.62424
 15 O    -0.04891   -0.10695    0.06131
 16 O     0.04891   -0.10695    0.06131
 17 O     0.00000   -0.07030   -1.41771
 18 O    -0.00000    0.02809    0.75725
 19 Ti   -0.00000    0.22866   -0.87318
 20 Ru    0.00000   -0.91354    0.06004
 21 O     0.41836   -0.89450    0.22068
 22 O    -0.41836   -0.89450    0.22068
 23 O    -0.00000    0.28659    0.31128
 24 O     0.00000   -0.01044    2.24697
 25 Ti   -0.00000    0.02291   -3.67572
 26 Ti   -0.00000    0.00551    2.98891
 27 O    -2.48429   -0.00093   -0.93900
 28 O     2.48429   -0.00093   -0.93900
 29 O     0.00000   -0.00941    1.38142
 30 O     0.00000   -0.00880   -1.50317
 31 Ti    0.00000   -0.03609    1.96328
 32 Ti   -0.00000    0.18528   -1.69661
 33 O    -0.90181   -0.00965    0.23040
 34 O     0.90181   -0.00965    0.23040
 35 O     0.00000   -0.00601   -0.72298
 36 O    -0.00000    0.04047    0.24288
 37 Ti    0.00000   -0.48722    0.03768
 38 Ti    0.00000   -0.11252   -0.62733
 39 O    -0.10946    0.09643    0.04617
 40 O     0.10946    0.09643    0.04617
 41 O    -0.00000    0.15263    0.48539
 42 O    -0.00000    0.12028    0.61065
 43 Ti    0.00000   -0.46899   -0.99341
 44 Ti    0.00000   -1.09282   -2.49981
 45 O    -0.21836    2.11809    0.88883
 46 O     0.21836    2.11809    0.88883
 47 O    -0.00000    0.33433    0.89285
 48 O    -0.00000    0.00527    2.24171
 49 Ti   -0.00000    0.02592   -3.62620
 50 Ti    0.00000   -0.00187    2.99404
 51 O    -2.48868   -0.00242   -0.94119
 52 O     2.48868   -0.00242   -0.94119
 53 O    -0.00000    0.01697    1.30521
 54 O    -0.00000    0.00059   -1.50834
 55 Ti   -0.00000    0.01418    1.93601
 56 Ti    0.00000   -0.19286   -1.58097
 57 O    -0.83356   -0.02700    0.13008
 58 O     0.83356   -0.02700    0.13008
 59 O    -0.00000    0.07112   -0.71787
 60 O     0.00000   -0.06132    0.25881
 61 Ti   -0.00000    0.02972   -0.55632
 62 Ti   -0.00000    0.11992   -0.64810
 63 O    -0.00125    0.02180    0.16564
 64 O     0.00125    0.02180    0.16564
 65 O     0.00000   -0.14941    0.62081
 66 O     0.00000   -0.35810    0.68166
 67 Ti   -0.00000    0.35042   -0.95320
 68 Ti   -0.00000    2.51960   -1.13772
 69 O    -0.45893   -1.50318    1.07565
 70 O     0.45893   -1.50318    1.07565
 71 O     0.00000   -0.60883    0.44480
 72 N    -0.00000    0.15438   -0.13550
 73 N     0.00000   -0.00195    0.04295
 74 O    -0.00000    0.08813   -0.04891

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                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             
          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    1.038262   25.304730    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.123144   24.975567    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.282902   24.656541    ( 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  02:48:55  -3.45   +inf  -610.412247    2      1      
iter:   2  02:50:50  -4.25  -3.62  -610.403834    3      1      
iter:   3  02:52:46  -4.76  -3.71  -610.405358    3      1      
iter:   4  02:54:42  -4.56  -3.98  -610.401566    3      1      
iter:   5  02:56:39  -5.05  -4.18  -610.403992    3      1      
iter:   6  02:58:35  -5.41  -4.38  -610.403599    2      1      
iter:   7  03:00:31  -5.69  -4.44  -610.402519    2      1      
iter:   8  03:02:28  -5.55  -4.58  -610.403033    3      1      
iter:   9  03:04:25  -6.19  -4.60  -610.403073    2      1      
iter:  10  03:06:20  -6.57  -4.69  -610.402761    2      1      
iter:  11  03:08:17  -6.76  -4.71  -610.402828    2      1      
iter:  12  03:10:16  -6.94  -4.84  -610.402918    2      1      
iter:  13  03:12:14  -7.02  -5.05  -610.402864    2      1      
iter:  14  03:14:12  -7.49  -5.16  -610.402803    2      1      

Converged after 14 iterations.

Dipole moment: (-53.286784, -55.228153, 1.284779) |e|*Ang

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

Kinetic:       +655.783953
Potential:     -808.652315
External:        +0.000000
XC:            -488.196808
Entropy (-ST):   -0.372403
Local:          +30.848569
--------------------------
Free energy:   -610.589004
Extrapolated:  -610.402803

Fermi level: -5.33252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.75338    0.21897
  0   297     -5.32963    0.10951
  0   298     -5.22133    0.05501
  0   299     -5.14109    0.02856

  1   296     -5.78051    0.43946
  1   297     -5.37136    0.26485
  1   298     -5.21123    0.10186
  1   299     -5.15469    0.06423



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25639
  1 Ti    0.00000   -0.04999   -3.66104
  2 Ti    0.00000   -0.00360    2.98763
  3 O    -2.48677    0.00359   -0.94123
  4 O     2.48677    0.00359   -0.94123
  5 O    -0.00000    0.00240    1.45454
  6 O    -0.00000    0.01303   -1.50826
  7 Ti   -0.00000    0.02149    1.95770
  8 Ti   -0.00000    0.00021   -1.45210
  9 O    -0.84841    0.06553    0.17883
 10 O     0.84841    0.06553    0.17883
 11 O     0.00000   -0.01203   -0.83371
 12 O     0.00000   -0.07590    0.12319
 13 Ti   -0.00000    0.47997    0.00792
 14 Ti   -0.00000    0.05291   -0.62400
 15 O    -0.04903   -0.10696    0.06159
 16 O     0.04903   -0.10696    0.06159
 17 O     0.00000   -0.07036   -1.41869
 18 O    -0.00000    0.02802    0.75799
 19 Ti   -0.00000    0.22848   -0.87103
 20 Ru    0.00000   -0.91303    0.06154
 21 O     0.41807   -0.89420    0.22363
 22 O    -0.41807   -0.89420    0.22363
 23 O    -0.00000    0.28632    0.31324
 24 O     0.00000   -0.01044    2.24644
 25 Ti   -0.00000    0.02291   -3.67674
 26 Ti   -0.00000    0.00551    2.98815
 27 O    -2.48417   -0.00093   -0.93964
 28 O     2.48417   -0.00093   -0.93964
 29 O     0.00000   -0.00941    1.38084
 30 O     0.00000   -0.00881   -1.50324
 31 Ti    0.00000   -0.03609    1.96317
 32 Ti   -0.00000    0.18532   -1.69651
 33 O    -0.90181   -0.00966    0.23040
 34 O     0.90181   -0.00966    0.23040
 35 O     0.00000   -0.00599   -0.72264
 36 O    -0.00000    0.04047    0.24311
 37 Ti    0.00000   -0.48696    0.03752
 38 Ti    0.00000   -0.11240   -0.62697
 39 O    -0.10960    0.09641    0.04643
 40 O     0.10960    0.09641    0.04643
 41 O    -0.00000    0.15272    0.48541
 42 O    -0.00000    0.12041    0.61126
 43 Ti    0.00000   -0.46899   -0.99114
 44 Ti    0.00000   -1.09278   -2.50013
 45 O    -0.21810    2.11699    0.89105
 46 O     0.21810    2.11699    0.89105
 47 O    -0.00000    0.33411    0.89441
 48 O    -0.00000    0.00527    2.24119
 49 Ti   -0.00000    0.02592   -3.62720
 50 Ti    0.00000   -0.00186    2.99330
 51 O    -2.48856   -0.00242   -0.94183
 52 O     2.48856   -0.00242   -0.94183
 53 O    -0.00000    0.01698    1.30467
 54 O    -0.00000    0.00061   -1.50839
 55 Ti   -0.00000    0.01421    1.93595
 56 Ti    0.00000   -0.19290   -1.58089
 57 O    -0.83356   -0.02698    0.13009
 58 O     0.83356   -0.02698    0.13009
 59 O    -0.00000    0.07113   -0.71754
 60 O     0.00000   -0.06132    0.25911
 61 Ti   -0.00000    0.02979   -0.55618
 62 Ti   -0.00000    0.11976   -0.64778
 63 O    -0.00141    0.02183    0.16596
 64 O     0.00141    0.02183    0.16596
 65 O     0.00000   -0.14932    0.62115
 66 O     0.00000   -0.35806    0.68237
 67 Ti   -0.00000    0.35040   -0.95138
 68 Ti   -0.00000    2.51952   -1.13572
 69 O    -0.45891   -1.50257    1.07748
 70 O     0.45891   -1.50257    1.07748
 71 O     0.00000   -0.60825    0.44611
 72 N     0.00000   -0.05171   -0.07081
 73 N    -0.00000    0.19973    0.03522
 74 O    -0.00000    0.13815   -0.06883

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                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    1.019105   25.291318    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.106667   24.970900    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.266862   24.654312    ( 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  03:51:12  -2.57   +inf  -610.413915    3      1      
iter:   2  03:53:09  -3.39  -3.50  -610.404628    3      1      
iter:   3  03:55:09  -3.73  -3.60  -610.406608    3      1      
iter:   4  03:57:06  -3.55  -3.61  -610.398028    3      1      
iter:   5  03:59:05  -4.51  -3.98  -610.401129    3      1      
iter:   6  04:01:01  -4.63  -4.15  -610.401127    2      1      
iter:   7  04:02:57  -4.62  -4.23  -610.400012    3      1      
iter:   8  04:04:54  -5.39  -4.50  -610.400049    2      1      
iter:   9  04:06:50  -5.49  -4.57  -610.400114    2      1      
iter:  10  04:08:43  -5.93  -4.67  -610.400075    2      1      
iter:  11  04:10:36  -6.32  -4.73  -610.400342    2      1      
iter:  12  04:12:31  -6.70  -4.89  -610.400111    2      1      
iter:  13  04:14:28  -6.69  -4.94  -610.400249    2      1      
iter:  14  04:16:25  -7.17  -5.17  -610.400199    2      1      
iter:  15  04:18:22  -7.26  -5.22  -610.400104    2      1      
iter:  16  04:20:18  -7.61  -5.47  -610.400159    2      1      

Converged after 16 iterations.

Dipole moment: (-53.286791, -55.279566, 1.280858) |e|*Ang

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

Kinetic:       +655.814526
Potential:     -808.673459
External:        +0.000000
XC:            -488.201771
Entropy (-ST):   -0.372684
Local:          +30.846887
--------------------------
Free energy:   -610.586501
Extrapolated:  -610.400159

Fermi level: -5.33614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.75692    0.21896
  0   297     -5.33310    0.10942
  0   298     -5.22461    0.05486
  0   299     -5.14522    0.02868

  1   296     -5.78409    0.43946
  1   297     -5.37477    0.26461
  1   298     -5.21458    0.10164
  1   299     -5.15920    0.06472



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25711
  1 Ti    0.00000   -0.04999   -3.65971
  2 Ti    0.00000   -0.00360    2.98858
  3 O    -2.48683    0.00359   -0.94056
  4 O     2.48683    0.00359   -0.94056
  5 O    -0.00000    0.00239    1.45499
  6 O    -0.00000    0.01302   -1.50833
  7 Ti   -0.00000    0.02144    1.95822
  8 Ti   -0.00000    0.00016   -1.45183
  9 O    -0.84846    0.06550    0.17892
 10 O     0.84846    0.06550    0.17892
 11 O     0.00000   -0.01206   -0.83390
 12 O     0.00000   -0.07612    0.12299
 13 Ti   -0.00000    0.47962    0.00770
 14 Ti   -0.00000    0.05282   -0.62383
 15 O    -0.04874   -0.10699    0.06145
 16 O     0.04874   -0.10699    0.06145
 17 O     0.00000   -0.07066   -1.41630
 18 O    -0.00000    0.02769    0.75704
 19 Ti   -0.00000    0.22849   -0.87228
 20 Ru    0.00000   -0.91179    0.05818
 21 O     0.41772   -0.89392    0.22167
 22 O    -0.41772   -0.89392    0.22167
 23 O    -0.00000    0.28539    0.31077
 24 O     0.00000   -0.01044    2.24717
 25 Ti   -0.00000    0.02291   -3.67542
 26 Ti   -0.00000    0.00552    2.98911
 27 O    -2.48422   -0.00093   -0.93897
 28 O     2.48422   -0.00093   -0.93897
 29 O     0.00000   -0.00941    1.38132
 30 O     0.00000   -0.00878   -1.50329
 31 Ti    0.00000   -0.03608    1.96360
 32 Ti   -0.00000    0.18535   -1.69622
 33 O    -0.90185   -0.00965    0.23044
 34 O     0.90185   -0.00965    0.23044
 35 O     0.00000   -0.00599   -0.72289
 36 O    -0.00000    0.04039    0.24280
 37 Ti    0.00000   -0.48609    0.03763
 38 Ti    0.00000   -0.11222   -0.62676
 39 O    -0.10936    0.09628    0.04622
 40 O     0.10936    0.09628    0.04622
 41 O    -0.00000    0.15269    0.48429
 42 O    -0.00000    0.12059    0.61031
 43 Ti    0.00000   -0.46857   -0.99170
 44 Ti    0.00000   -1.09261   -2.50378
 45 O    -0.21787    2.11691    0.88803
 46 O     0.21787    2.11691    0.88803
 47 O    -0.00000    0.33458    0.89208
 48 O    -0.00000    0.00527    2.24192
 49 Ti   -0.00000    0.02592   -3.62587
 50 Ti    0.00000   -0.00187    2.99426
 51 O    -2.48861   -0.00242   -0.94115
 52 O     2.48861   -0.00242   -0.94115
 53 O    -0.00000    0.01697    1.30513
 54 O    -0.00000    0.00059   -1.50845
 55 Ti   -0.00000    0.01424    1.93640
 56 Ti    0.00000   -0.19287   -1.58063
 57 O    -0.83360   -0.02697    0.13016
 58 O     0.83360   -0.02697    0.13016
 59 O    -0.00000    0.07114   -0.71766
 60 O     0.00000   -0.06113    0.25899
 61 Ti   -0.00000    0.02940   -0.55582
 62 Ti   -0.00000    0.11964   -0.64763
 63 O    -0.00128    0.02199    0.16570
 64 O     0.00128    0.02199    0.16570
 65 O     0.00000   -0.14919    0.62130
 66 O     0.00000   -0.35785    0.68163
 67 Ti   -0.00000    0.35024   -0.95251
 68 Ti   -0.00000    2.51821   -1.13702
 69 O    -0.45963   -1.50279    1.07573
 70 O     0.45963   -1.50279    1.07573
 71 O     0.00000   -0.60814    0.44377
 72 N     0.00000   -0.09044   -0.04911
 73 N    -0.00000    0.13331   -0.00111
 74 O    -0.00000    0.07944   -0.05405

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                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    1.003364   25.277204    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.092150   24.963159    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.254101   24.652594    ( 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  04:58:38  -2.68   +inf  -610.409386    3      1      
iter:   2  05:00:35  -3.50  -3.56  -610.401538    3      1      
iter:   3  05:02:30  -3.95  -3.65  -610.403492    3      1      
iter:   4  05:04:28  -3.75  -3.72  -610.396961    3      1      
iter:   5  05:06:28  -4.63  -4.01  -610.399913    3      1      
iter:   6  05:08:24  -4.75  -4.20  -610.399829    2      1      
iter:   7  05:10:19  -4.77  -4.28  -610.398747    3      1      
iter:   8  05:12:17  -5.45  -4.50  -610.398927    2      1      
iter:   9  05:14:14  -5.66  -4.57  -610.398906    2      1      
iter:  10  05:16:13  -6.08  -4.63  -610.398989    2      1      
iter:  11  05:18:12  -6.40  -4.73  -610.398817    2      1      
iter:  12  05:20:09  -6.60  -4.77  -610.398962    2      1      
iter:  13  05:22:05  -6.78  -5.02  -610.399012    2      1      
iter:  14  05:24:03  -7.11  -5.19  -610.398977    2      1      
iter:  15  05:26:04  -7.25  -5.34  -610.398936    2      1      
iter:  16  05:28:06  -7.78  -5.39  -610.398934    2      1      

Converged after 16 iterations.

Dipole moment: (-53.286802, -55.325942, 1.278125) |e|*Ang

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

Kinetic:       +655.889761
Potential:     -808.726791
External:        +0.000000
XC:            -488.218950
Entropy (-ST):   -0.372887
Local:          +30.843490
--------------------------
Free energy:   -610.585377
Extrapolated:  -610.398934

Fermi level: -5.33886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.75946    0.21896
  0   297     -5.33575    0.10938
  0   298     -5.22712    0.05478
  0   299     -5.14821    0.02875

  1   296     -5.78662    0.43945
  1   297     -5.37735    0.26446
  1   298     -5.21712    0.10151
  1   299     -5.16249    0.06503



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25705
  1 Ti    0.00000   -0.04998   -3.65993
  2 Ti    0.00000   -0.00360    2.98836
  3 O    -2.48679    0.00359   -0.94059
  4 O     2.48679    0.00359   -0.94059
  5 O    -0.00000    0.00240    1.45493
  6 O    -0.00000    0.01303   -1.50830
  7 Ti   -0.00000    0.02148    1.95805
  8 Ti   -0.00000    0.00020   -1.45193
  9 O    -0.84849    0.06551    0.17889
 10 O     0.84849    0.06551    0.17889
 11 O     0.00000   -0.01206   -0.83397
 12 O     0.00000   -0.07618    0.12298
 13 Ti   -0.00000    0.47950    0.00756
 14 Ti   -0.00000    0.05306   -0.62346
 15 O    -0.04864   -0.10692    0.06140
 16 O     0.04864   -0.10692    0.06140
 17 O     0.00000   -0.07074   -1.41511
 18 O    -0.00000    0.02766    0.75688
 19 Ti   -0.00000    0.22893   -0.87174
 20 Ru    0.00000   -0.91029    0.05512
 21 O     0.41740   -0.89335    0.22185
 22 O    -0.41740   -0.89335    0.22185
 23 O    -0.00000    0.28467    0.31075
 24 O     0.00000   -0.01044    2.24711
 25 Ti   -0.00000    0.02291   -3.67563
 26 Ti   -0.00000    0.00551    2.98888
 27 O    -2.48418   -0.00092   -0.93900
 28 O     2.48418   -0.00092   -0.93900
 29 O     0.00000   -0.00941    1.38124
 30 O     0.00000   -0.00879   -1.50326
 31 Ti    0.00000   -0.03609    1.96349
 32 Ti   -0.00000    0.18530   -1.69627
 33 O    -0.90188   -0.00966    0.23043
 34 O     0.90188   -0.00966    0.23043
 35 O     0.00000   -0.00600   -0.72296
 36 O    -0.00000    0.04029    0.24265
 37 Ti    0.00000   -0.48549    0.03795
 38 Ti    0.00000   -0.11232   -0.62627
 39 O    -0.10929    0.09620    0.04621
 40 O     0.10929    0.09620    0.04621
 41 O    -0.00000    0.15260    0.48382
 42 O    -0.00000    0.12058    0.61011
 43 Ti    0.00000   -0.46834   -0.99092
 44 Ti    0.00000   -1.09254   -2.50539
 45 O    -0.21757    2.11614    0.88690
 46 O     0.21757    2.11614    0.88690
 47 O    -0.00000    0.33476    0.89162
 48 O    -0.00000    0.00526    2.24185
 49 Ti   -0.00000    0.02591   -3.62608
 50 Ti    0.00000   -0.00187    2.99403
 51 O    -2.48857   -0.00242   -0.94118
 52 O     2.48857   -0.00242   -0.94118
 53 O    -0.00000    0.01697    1.30507
 54 O    -0.00000    0.00059   -1.50842
 55 Ti   -0.00000    0.01420    1.93624
 56 Ti    0.00000   -0.19287   -1.58076
 57 O    -0.83362   -0.02697    0.13012
 58 O     0.83362   -0.02697    0.13012
 59 O    -0.00000    0.07115   -0.71775
 60 O     0.00000   -0.06099    0.25893
 61 Ti   -0.00000    0.02888   -0.55543
 62 Ti   -0.00000    0.11948   -0.64745
 63 O    -0.00129    0.02199    0.16564
 64 O     0.00129    0.02199    0.16564
 65 O     0.00000   -0.14907    0.62132
 66 O     0.00000   -0.35776    0.68135
 67 Ti   -0.00000    0.34963   -0.95163
 68 Ti   -0.00000    2.51745   -1.13654
 69 O    -0.45987   -1.50273    1.07586
 70 O     0.45987   -1.50273    1.07586
 71 O     0.00000   -0.60794    0.44371
 72 N     0.00000   -0.17564    0.00560
 73 N    -0.00000    0.21171   -0.04285
 74 O    -0.00000    0.14178   -0.05153

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                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    0.988746   25.263316    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.078772   24.954820    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.242849   24.650972    ( 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  05:58:18  -2.74   +inf  -610.405686    3      1      
iter:   2  06:00:06  -3.56  -3.62  -610.399029    3      1      
iter:   3  06:01:53  -4.01  -3.70  -610.401169    3      1      
iter:   4  06:03:43  -3.82  -3.78  -610.396022    3      1      
iter:   5  06:05:32  -4.70  -4.08  -610.398080    3      1      
iter:   6  06:07:21  -4.77  -4.26  -610.398245    2      1      
iter:   7  06:09:10  -4.79  -4.35  -610.397392    3      1      
iter:   8  06:10:58  -5.58  -4.60  -610.397379    2      1      
iter:   9  06:12:47  -5.73  -4.66  -610.397295    2      1      
iter:  10  06:14:36  -6.20  -4.67  -610.397637    2      1      
iter:  11  06:16:25  -6.54  -4.77  -610.397441    2      1      
iter:  12  06:18:14  -6.77  -4.84  -610.397508    2      1      
iter:  13  06:20:03  -6.99  -5.07  -610.397490    2      1      
iter:  14  06:21:53  -7.28  -5.24  -610.397481    2      1      
iter:  15  06:23:45  -7.25  -5.34  -610.397487    2      1      
iter:  16  06:25:38  -7.81  -5.68  -610.397468    2      1      

Converged after 16 iterations.

Dipole moment: (-53.286803, -55.371827, 1.275680) |e|*Ang

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

Kinetic:       +655.910231
Potential:     -808.738144
External:        +0.000000
XC:            -488.222782
Entropy (-ST):   -0.373040
Local:          +30.839747
--------------------------
Free energy:   -610.583988
Extrapolated:  -610.397468

Fermi level: -5.34137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.76172    0.21895
  0   297     -5.33822    0.10936
  0   298     -5.22948    0.05472
  0   299     -5.15084    0.02878

  1   296     -5.78889    0.43944
  1   297     -5.37974    0.26434
  1   298     -5.21953    0.10143
  1   299     -5.16538    0.06525



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25715
  1 Ti    0.00000   -0.04998   -3.65984
  2 Ti    0.00000   -0.00360    2.98819
  3 O    -2.48678    0.00359   -0.94066
  4 O     2.48678    0.00359   -0.94066
  5 O    -0.00000    0.00240    1.45484
  6 O    -0.00000    0.01303   -1.50834
  7 Ti   -0.00000    0.02148    1.95791
  8 Ti   -0.00000    0.00021   -1.45214
  9 O    -0.84848    0.06551    0.17879
 10 O     0.84848    0.06551    0.17879
 11 O     0.00000   -0.01206   -0.83403
 12 O     0.00000   -0.07622    0.12293
 13 Ti   -0.00000    0.47920    0.00724
 14 Ti   -0.00000    0.05317   -0.62331
 15 O    -0.04856   -0.10690    0.06136
 16 O     0.04856   -0.10690    0.06136
 17 O     0.00000   -0.07067   -1.41458
 18 O    -0.00000    0.02768    0.75674
 19 Ti   -0.00000    0.22899   -0.87197
 20 Ru    0.00000   -0.90920    0.05354
 21 O     0.41738   -0.89319    0.22142
 22 O    -0.41738   -0.89319    0.22142
 23 O    -0.00000    0.28422    0.31032
 24 O     0.00000   -0.01044    2.24722
 25 Ti   -0.00000    0.02291   -3.67553
 26 Ti   -0.00000    0.00551    2.98871
 27 O    -2.48418   -0.00093   -0.93906
 28 O     2.48418   -0.00093   -0.93906
 29 O     0.00000   -0.00941    1.38113
 30 O     0.00000   -0.00879   -1.50330
 31 Ti    0.00000   -0.03608    1.96335
 32 Ti   -0.00000    0.18530   -1.69643
 33 O    -0.90186   -0.00967    0.23033
 34 O     0.90186   -0.00967    0.23033
 35 O     0.00000   -0.00602   -0.72304
 36 O    -0.00000    0.04019    0.24252
 37 Ti    0.00000   -0.48484    0.03790
 38 Ti    0.00000   -0.11228   -0.62600
 39 O    -0.10924    0.09618    0.04623
 40 O     0.10924    0.09618    0.04623
 41 O    -0.00000    0.15250    0.48348
 42 O    -0.00000    0.12057    0.60991
 43 Ti    0.00000   -0.46783   -0.99069
 44 Ti    0.00000   -1.09245   -2.50607
 45 O    -0.21704    2.11597    0.88539
 46 O     0.21704    2.11597    0.88539
 47 O    -0.00000    0.33489    0.89074
 48 O    -0.00000    0.00527    2.24196
 49 Ti   -0.00000    0.02591   -3.62598
 50 Ti    0.00000   -0.00187    2.99386
 51 O    -2.48857   -0.00242   -0.94125
 52 O     2.48857   -0.00242   -0.94125
 53 O    -0.00000    0.01698    1.30497
 54 O    -0.00000    0.00059   -1.50846
 55 Ti   -0.00000    0.01420    1.93611
 56 Ti    0.00000   -0.19288   -1.58096
 57 O    -0.83361   -0.02697    0.13003
 58 O     0.83361   -0.02697    0.13003
 59 O    -0.00000    0.07116   -0.71782
 60 O     0.00000   -0.06089    0.25886
 61 Ti   -0.00000    0.02858   -0.55522
 62 Ti   -0.00000    0.11933   -0.64736
 63 O    -0.00131    0.02199    0.16565
 64 O     0.00131    0.02199    0.16565
 65 O     0.00000   -0.14898    0.62141
 66 O     0.00000   -0.35766    0.68110
 67 Ti   -0.00000    0.34911   -0.95136
 68 Ti   -0.00000    2.51666   -1.13665
 69 O    -0.46013   -1.50284    1.07564
 70 O     0.46013   -1.50284    1.07564
 71 O     0.00000   -0.60778    0.44326
 72 N     0.00000   -0.25754    0.03051
 73 N    -0.00000    0.29627   -0.06133
 74 O    -0.00000    0.05051   -0.05417

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                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    0.984750   25.256488    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.075764   24.952115    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.239106   24.648644    ( 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  -3.68   +inf  -610.401567    3      1      
iter:   2  06:52:13  -4.48  -3.90  -610.397644    3      1      
iter:   3  06:54:05  -4.94  -3.99  -610.398626    3      1      
iter:   4  06:55:54  -4.77  -4.17  -610.396617    3      1      
iter:   5  06:57:43  -5.33  -4.38  -610.397781    3      1      
iter:   6  06:59:31  -5.62  -4.58  -610.397721    2      1      
iter:   7  07:01:21  -5.78  -4.63  -610.397269    3      1      
iter:   8  07:03:10  -5.87  -4.80  -610.397490    2      1      
iter:   9  07:04:59  -6.34  -4.91  -610.397408    2      1      
iter:  10  07:06:45  -6.91  -4.97  -610.397494    2      1      
iter:  11  07:08:33  -7.24  -5.08  -610.397392    2      1      
iter:  12  07:10:20  -7.46  -5.16  -610.397420    2      1      

Converged after 12 iterations.

Dipole moment: (-53.286783, -55.383982, 1.274704) |e|*Ang

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

Kinetic:       +656.019872
Potential:     -808.820726
External:        +0.000000
XC:            -488.249995
Entropy (-ST):   -0.373068
Local:          +30.839962
--------------------------
Free energy:   -610.583954
Extrapolated:  -610.397420

Fermi level: -5.34240

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.76262    0.21895
  0   297     -5.33924    0.10936
  0   298     -5.23050    0.05471
  0   299     -5.15186    0.02878

  1   296     -5.78979    0.43943
  1   297     -5.38075    0.26433
  1   298     -5.22055    0.10143
  1   299     -5.16646    0.06527



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25669
  1 Ti    0.00000   -0.04998   -3.66035
  2 Ti    0.00000   -0.00359    2.98796
  3 O    -2.48685    0.00359   -0.94091
  4 O     2.48685    0.00359   -0.94091
  5 O    -0.00000    0.00239    1.45482
  6 O    -0.00000    0.01303   -1.50844
  7 Ti   -0.00000    0.02147    1.95813
  8 Ti   -0.00000    0.00024   -1.45173
  9 O    -0.84843    0.06551    0.17886
 10 O     0.84843    0.06551    0.17886
 11 O     0.00000   -0.01205   -0.83392
 12 O     0.00000   -0.07617    0.12301
 13 Ti   -0.00000    0.47910    0.00710
 14 Ti   -0.00000    0.05297   -0.62354
 15 O    -0.04870   -0.10689    0.06150
 16 O     0.04870   -0.10689    0.06150
 17 O     0.00000   -0.07090   -1.41485
 18 O    -0.00000    0.02761    0.75720
 19 Ti   -0.00000    0.22832   -0.87200
 20 Ru    0.00000   -0.90998    0.04963
 21 O     0.41798   -0.89364    0.22064
 22 O    -0.41798   -0.89364    0.22064
 23 O    -0.00000    0.28417    0.30975
 24 O     0.00000   -0.01044    2.24676
 25 Ti   -0.00000    0.02292   -3.67604
 26 Ti   -0.00000    0.00551    2.98850
 27 O    -2.48425   -0.00093   -0.93932
 28 O     2.48425   -0.00093   -0.93932
 29 O     0.00000   -0.00942    1.38111
 30 O     0.00000   -0.00879   -1.50341
 31 Ti    0.00000   -0.03603    1.96359
 32 Ti   -0.00000    0.18533   -1.69596
 33 O    -0.90182   -0.00966    0.23041
 34 O     0.90182   -0.00966    0.23041
 35 O     0.00000   -0.00601   -0.72289
 36 O    -0.00000    0.04021    0.24254
 37 Ti    0.00000   -0.48494    0.03739
 38 Ti    0.00000   -0.11208   -0.62628
 39 O    -0.10935    0.09619    0.04626
 40 O     0.10935    0.09619    0.04626
 41 O    -0.00000    0.15268    0.48317
 42 O    -0.00000    0.12057    0.61016
 43 Ti    0.00000   -0.46828   -0.99082
 44 Ti    0.00000   -1.09009   -2.50822
 45 O    -0.21569    2.11635    0.88425
 46 O     0.21569    2.11635    0.88425
 47 O    -0.00000    0.33515    0.89099
 48 O    -0.00000    0.00527    2.24151
 49 Ti   -0.00000    0.02590   -3.62649
 50 Ti    0.00000   -0.00187    2.99364
 51 O    -2.48864   -0.00242   -0.94150
 52 O     2.48864   -0.00242   -0.94150
 53 O    -0.00000    0.01698    1.30496
 54 O    -0.00000    0.00059   -1.50856
 55 Ti   -0.00000    0.01416    1.93638
 56 Ti    0.00000   -0.19294   -1.58052
 57 O    -0.83357   -0.02697    0.13014
 58 O     0.83357   -0.02697    0.13014
 59 O    -0.00000    0.07114   -0.71771
 60 O     0.00000   -0.06101    0.25888
 61 Ti   -0.00000    0.02882   -0.55552
 62 Ti   -0.00000    0.11934   -0.64738
 63 O    -0.00143    0.02197    0.16578
 64 O     0.00143    0.02197    0.16578
 65 O     0.00000   -0.14901    0.62172
 66 O     0.00000   -0.35763    0.68169
 67 Ti   -0.00000    0.35012   -0.95068
 68 Ti   -0.00000    2.51645   -1.13681
 69 O    -0.46016   -1.50285    1.07618
 70 O     0.46016   -1.50285    1.07618
 71 O     0.00000   -0.60815    0.44308
 72 N     0.00000   -0.28653    0.07426
 73 N    -0.00000    0.26451   -0.06880
 74 O    -0.00000    0.11358   -0.03693

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                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    0.981817   25.242068    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.075060   24.943342    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.240878   24.644348    ( 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  07:28:27  -3.17   +inf  -610.396210    3      1      
iter:   2  07:30:16  -4.02  -3.79  -610.400980    2      1      
iter:   3  07:32:05  -4.55  -3.83  -610.398633    2      1      
iter:   4  07:33:53  -4.53  -4.09  -610.399010    3      1      
iter:   5  07:35:42  -4.93  -4.30  -610.398653    3      1      
iter:   6  07:37:32  -5.08  -4.38  -610.398154    3      1      
iter:   7  07:39:21  -5.24  -4.54  -610.398746    2      1      
iter:   8  07:41:10  -5.87  -4.71  -610.398751    1      1      
iter:   9  07:42:59  -6.31  -4.80  -610.398665    2      1      
iter:  10  07:44:49  -6.46  -4.93  -610.398516    2      1      
iter:  11  07:46:38  -6.90  -5.02  -610.398611    2      1      
iter:  12  07:48:27  -7.27  -5.06  -610.398573    2      1      
iter:  13  07:50:17  -7.45  -5.12  -610.398678    2      1      

Converged after 13 iterations.

Dipole moment: (-53.286786, -55.394401, 1.276239) |e|*Ang

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

Kinetic:       +655.839236
Potential:     -808.683482
External:        +0.000000
XC:            -488.204575
Entropy (-ST):   -0.372974
Local:          +30.836630
--------------------------
Free energy:   -610.585165
Extrapolated:  -610.398678

Fermi level: -5.34041

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.76104    0.21896
  0   297     -5.33732    0.10939
  0   298     -5.22858    0.05474
  0   299     -5.14968    0.02873

  1   296     -5.78820    0.43945
  1   297     -5.37870    0.26425
  1   298     -5.21862    0.10147
  1   299     -5.16438    0.06522



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25769
  1 Ti    0.00000   -0.04999   -3.65886
  2 Ti    0.00000   -0.00360    2.98906
  3 O    -2.48698    0.00359   -0.94010
  4 O     2.48698    0.00359   -0.94010
  5 O    -0.00000    0.00240    1.45542
  6 O    -0.00000    0.01303   -1.50823
  7 Ti   -0.00000    0.02149    1.95835
  8 Ti   -0.00000    0.00019   -1.45194
  9 O    -0.84848    0.06551    0.17897
 10 O     0.84848    0.06551    0.17897
 11 O     0.00000   -0.01207   -0.83413
 12 O     0.00000   -0.07625    0.12287
 13 Ti   -0.00000    0.47937    0.00736
 14 Ti   -0.00000    0.05307   -0.62349
 15 O    -0.04848   -0.10693    0.06127
 16 O     0.04848   -0.10693    0.06127
 17 O     0.00000   -0.07056   -1.41484
 18 O    -0.00000    0.02758    0.75667
 19 Ti   -0.00000    0.22833   -0.87417
 20 Ru    0.00000   -0.90971    0.04985
 21 O     0.41767   -0.89366    0.21995
 22 O    -0.41767   -0.89366    0.21995
 23 O    -0.00000    0.28388    0.30921
 24 O     0.00000   -0.01044    2.24777
 25 Ti   -0.00000    0.02292   -3.67455
 26 Ti   -0.00000    0.00552    2.98960
 27 O    -2.48437   -0.00092   -0.93850
 28 O     2.48437   -0.00092   -0.93850
 29 O     0.00000   -0.00941    1.38173
 30 O     0.00000   -0.00877   -1.50321
 31 Ti    0.00000   -0.03608    1.96375
 32 Ti   -0.00000    0.18527   -1.69629
 33 O    -0.90186   -0.00965    0.23049
 34 O     0.90186   -0.00965    0.23049
 35 O     0.00000   -0.00601   -0.72315
 36 O    -0.00000    0.04021    0.24250
 37 Ti    0.00000   -0.48502    0.03801
 38 Ti    0.00000   -0.11226   -0.62612
 39 O    -0.10916    0.09620    0.04611
 40 O     0.10916    0.09620    0.04611
 41 O    -0.00000    0.15262    0.48316
 42 O    -0.00000    0.12062    0.60967
 43 Ti    0.00000   -0.46730   -0.99309
 44 Ti    0.00000   -1.09518   -2.50421
 45 O    -0.21655    2.11605    0.88270
 46 O     0.21655    2.11605    0.88270
 47 O    -0.00000    0.33509    0.88886
 48 O    -0.00000    0.00526    2.24251
 49 Ti   -0.00000    0.02590   -3.62501
 50 Ti    0.00000   -0.00188    2.99474
 51 O    -2.48876   -0.00242   -0.94069
 52 O     2.48876   -0.00242   -0.94069
 53 O    -0.00000    0.01697    1.30556
 54 O    -0.00000    0.00057   -1.50836
 55 Ti   -0.00000    0.01419    1.93647
 56 Ti    0.00000   -0.19284   -1.58080
 57 O    -0.83360   -0.02697    0.13018
 58 O     0.83360   -0.02697    0.13018
 59 O    -0.00000    0.07116   -0.71792
 60 O     0.00000   -0.06088    0.25879
 61 Ti   -0.00000    0.02857   -0.55510
 62 Ti   -0.00000    0.11942   -0.64743
 63 O    -0.00119    0.02200    0.16561
 64 O     0.00119    0.02200    0.16561
 65 O     0.00000   -0.14914    0.62137
 66 O     0.00000   -0.35775    0.68106
 67 Ti   -0.00000    0.34936   -0.95337
 68 Ti   -0.00000    2.51657   -1.13813
 69 O    -0.46032   -1.50313    1.07413
 70 O     0.46032   -1.50313    1.07413
 71 O     0.00000   -0.60757    0.44198
 72 N     0.00000   -0.22758    0.01236
 73 N    -0.00000    0.24369   -0.07006
 74 O    -0.00000    0.03399   -0.01414

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                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    0.977553   25.227927    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.072545   24.933707    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.240762   24.640916    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:34:58  -3.16   +inf  -610.397840    3      1      
iter:   2  08:36:48  -4.02  -4.00  -610.400109    2      1      
iter:   3  08:38:35  -4.54  -4.03  -610.399232    2      1      
iter:   4  08:40:24  -4.66  -4.19  -610.399524    3      1      
iter:   5  08:42:14  -4.76  -4.36  -610.399266    3      1      
iter:   6  08:44:04  -5.17  -4.45  -610.398933    3      1      
iter:   7  08:45:56  -5.42  -4.67  -610.399247    2      1      
iter:   8  08:47:46  -6.06  -4.78  -610.399316    3      1      
iter:   9  08:49:37  -6.35  -4.83  -610.399083    2      1      
iter:  10  08:51:30  -6.71  -4.90  -610.399336    2      1      
iter:  11  08:53:22  -6.69  -4.91  -610.399137    3      1      
iter:  12  08:55:13  -7.10  -5.22  -610.399159    2      1      
iter:  13  08:57:02  -7.50  -5.32  -610.399199    2      1      

Converged after 13 iterations.

Dipole moment: (-53.286782, -55.409156, 1.276683) |e|*Ang

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

Kinetic:       +655.698698
Potential:     -808.573448
External:        +0.000000
XC:            -488.173024
Entropy (-ST):   -0.372982
Local:          +30.835066
--------------------------
Free energy:   -610.585690
Extrapolated:  -610.399199

Fermi level: -5.34026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.76065    0.21895
  0   297     -5.33725    0.10944
  0   298     -5.22854    0.05478
  0   299     -5.14929    0.02867

  1   296     -5.78779    0.43944
  1   297     -5.37853    0.26424
  1   298     -5.21856    0.10154
  1   299     -5.16406    0.06513



Forces in eV/Ang:
  0 O    -0.00000    0.00628    2.25728
  1 Ti    0.00000   -0.04998   -3.66004
  2 Ti    0.00000   -0.00360    2.98816
  3 O    -2.48695    0.00358   -0.94038
  4 O     2.48695    0.00358   -0.94038
  5 O    -0.00000    0.00240    1.45523
  6 O    -0.00000    0.01303   -1.50802
  7 Ti   -0.00000    0.02154    1.95787
  8 Ti   -0.00000    0.00020   -1.45231
  9 O    -0.84841    0.06551    0.17889
 10 O     0.84841    0.06551    0.17889
 11 O     0.00000   -0.01207   -0.83406
 12 O     0.00000   -0.07621    0.12305
 13 Ti   -0.00000    0.47948    0.00757
 14 Ti   -0.00000    0.05313   -0.62331
 15 O    -0.04850   -0.10691    0.06131
 16 O     0.04850   -0.10691    0.06131
 17 O     0.00000   -0.07037   -1.41587
 18 O    -0.00000    0.02769    0.75682
 19 Ti   -0.00000    0.22805   -0.87345
 20 Ru    0.00000   -0.91018    0.05013
 21 O     0.41778   -0.89363    0.22057
 22 O    -0.41778   -0.89363    0.22057
 23 O    -0.00000    0.28405    0.31042
 24 O     0.00000   -0.01043    2.24736
 25 Ti   -0.00000    0.02291   -3.67574
 26 Ti   -0.00000    0.00551    2.98868
 27 O    -2.48435   -0.00092   -0.93878
 28 O     2.48435   -0.00092   -0.93878
 29 O     0.00000   -0.00941    1.38154
 30 O     0.00000   -0.00877   -1.50300
 31 Ti    0.00000   -0.03613    1.96331
 32 Ti   -0.00000    0.18522   -1.69673
 33 O    -0.90180   -0.00966    0.23042
 34 O     0.90180   -0.00966    0.23042
 35 O     0.00000   -0.00600   -0.72309
 36 O    -0.00000    0.04018    0.24259
 37 Ti    0.00000   -0.48518    0.03830
 38 Ti    0.00000   -0.11236   -0.62581
 39 O    -0.10918    0.09622    0.04618
 40 O     0.10918    0.09622    0.04618
 41 O    -0.00000    0.15258    0.48347
 42 O    -0.00000    0.12061    0.60989
 43 Ti    0.00000   -0.46694   -0.99245
 44 Ti    0.00000   -1.09678   -2.50128
 45 O    -0.21624    2.11573    0.88292
 46 O     0.21624    2.11573    0.88292
 47 O    -0.00000    0.33480    0.88928
 48 O    -0.00000    0.00526    2.24210
 49 Ti   -0.00000    0.02591   -3.62622
 50 Ti    0.00000   -0.00187    2.99382
 51 O    -2.48873   -0.00242   -0.94097
 52 O     2.48873   -0.00242   -0.94097
 53 O    -0.00000    0.01697    1.30537
 54 O    -0.00000    0.00058   -1.50815
 55 Ti   -0.00000    0.01419    1.93598
 56 Ti    0.00000   -0.19280   -1.58123
 57 O    -0.83353   -0.02697    0.13008
 58 O     0.83353   -0.02697    0.13008
 59 O    -0.00000    0.07115   -0.71787
 60 O     0.00000   -0.06082    0.25892
 61 Ti   -0.00000    0.02856   -0.55476
 62 Ti   -0.00000    0.11946   -0.64718
 63 O    -0.00121    0.02199    0.16569
 64 O     0.00121    0.02199    0.16569
 65 O     0.00000   -0.14911    0.62119
 66 O     0.00000   -0.35776    0.68115
 67 Ti   -0.00000    0.34924   -0.95258
 68 Ti   -0.00000    2.51690   -1.13714
 69 O    -0.46017   -1.50302    1.07451
 70 O     0.46017   -1.50302    1.07451
 71 O     0.00000   -0.60739    0.44260
 72 N     0.00000   -0.12859   -0.00395
 73 N    -0.00000    0.26366   -0.05038
 74 O     0.00000   -0.01029    0.00669

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    N                
                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    0.974909   25.214060    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.071360   24.923730    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    3.241157   24.637521    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:19:58  -3.19   +inf  -610.400597    3      1      
iter:   2  09:21:50  -4.05  -4.07  -610.400964    3      1      
iter:   3  09:23:39  -4.57  -4.13  -610.400130    2      1      
iter:   4  09:25:25  -4.67  -4.22  -610.399496    3      1      
iter:   5  09:27:12  -4.83  -4.34  -610.400012    2      1      
iter:   6  09:28:58  -5.21  -4.58  -610.400208    2      1      
iter:   7  09:30:45  -5.57  -4.67  -610.399890    3      1      
iter:   8  09:32:33  -6.00  -4.88  -610.399900    2      1      
iter:   9  09:34:23  -6.39  -4.87  -610.399651    2      1      
iter:  10  09:36:13  -6.70  -4.90  -610.399752    2      1      
iter:  11  09:38:02  -7.03  -5.01  -610.399896    2      1      
iter:  12  09:39:52  -7.64  -5.39  -610.399901    2      1      

Converged after 12 iterations.

Dipole moment: (-53.286787, -55.417666, 1.276863) |e|*Ang

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

Kinetic:       +655.643825
Potential:     -808.528672
External:        +0.000000
XC:            -488.162932
Entropy (-ST):   -0.372894
Local:          +30.834325
--------------------------
Free energy:   -610.586349
Extrapolated:  -610.399901

Fermi level: -5.33993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.76050    0.21896
  0   297     -5.33702    0.10949
  0   298     -5.22832    0.05483
  0   299     -5.14872    0.02861

  1   296     -5.78765    0.43945
  1   297     -5.37821    0.26423
  1   298     -5.21831    0.10160
  1   299     -5.16354    0.06502


