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

User:   hao@node057.cluster
Date:   Mon Jan 17 08:01:00 2022
Arch:   x86_64
Pid:    46554
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: 141.49 MiB
  Calculator: 958.91 MiB
    Density: 70.45 MiB
      Arrays: 15.24 MiB
      Localized functions: 49.41 MiB
      Mixer: 5.80 MiB
    Hamiltonian: 13.58 MiB
      Arrays: 9.97 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.62 MiB
    Wavefunctions: 874.88 MiB
      Arrays psit_nG: 419.98 MiB
      Eigensolver: 445.78 MiB
      Projections: 1.51 MiB
      Projectors: 7.61 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                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    1.129309   24.568158    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.087921   25.694418    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.187124   26.892976    ( 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  08:03:36  +0.74   +inf  -732.513852    4      1      
iter:   2  08:05:24  -0.07  -0.89  -688.418458    35     1      
iter:   3  08:07:10  +0.45  -0.94  -608.326194    35     1      
iter:   4  08:08:55  +0.28  -1.18  -613.343352    3      1      
iter:   5  08:10:42  +0.11  -1.29  -609.270988    35     1      
iter:   6  08:12:29  -0.46  -1.36  -609.704457    33     1      
iter:   7  08:14:17  -0.59  -1.37  -609.328074    32     1      
iter:   8  08:16:07  -0.78  -1.41  -610.287376    32     1      
iter:   9  08:17:56  -0.67  -1.46  -618.642208    4      1      
iter:  10  08:19:44  -1.38  -1.44  -610.330417    33     1      
iter:  11  08:21:33  -1.24  -1.56  -610.921641    30     1      
iter:  12  08:23:22  -1.38  -1.84  -610.344659    32     1      
iter:  13  08:25:11  -1.38  -1.94  -610.550103    4      1      
iter:  14  08:27:00  -1.82  -1.96  -610.368143    4      1      
iter:  15  08:28:49  -1.74  -2.11  -611.142507    4      1      
iter:  16  08:30:38  -1.93  -1.97  -610.327158    3      1      
iter:  17  08:32:27  -2.27  -2.15  -610.249200    3      1      
iter:  18  08:34:15  -2.52  -2.28  -610.199993    3      1      
iter:  19  08:36:05  -2.22  -2.33  -610.156755    4      1      
iter:  20  08:37:54  -2.45  -2.45  -610.169052    3      1      
iter:  21  08:39:42  -2.75  -2.55  -610.175066    3      1      
iter:  22  08:41:30  -3.19  -2.57  -610.185142    4      1      
iter:  23  08:43:21  -2.95  -2.61  -610.188887    3      1      
iter:  24  08:45:09  -3.16  -2.78  -610.194447    2      1      
iter:  25  08:46:59  -3.50  -2.79  -610.189899    3      1      
iter:  26  08:48:47  -3.61  -2.83  -610.191722    3      1      
iter:  27  08:50:35  -3.65  -2.86  -610.189953    2      1      
iter:  28  08:52:22  -3.77  -2.89  -610.188170    3      1      
iter:  29  08:54:10  -3.72  -3.13  -610.187353    3      1      
iter:  30  08:55:57  -4.06  -3.52  -610.186522    3      1      
iter:  31  08:57:44  -4.28  -3.69  -610.187097    3      1      
iter:  32  08:59:32  -4.53  -3.76  -610.187110    2      1      
iter:  33  09:01:20  -4.73  -3.77  -610.187488    3      1      
iter:  34  09:03:12  -4.72  -3.95  -610.186927    3      1      
iter:  35  09:05:04  -4.96  -3.97  -610.187236    2      1      
iter:  36  09:06:57  -5.11  -4.04  -610.187175    2      1      
iter:  37  09:08:52  -5.25  -4.10  -610.187114    2      1      
iter:  38  09:10:41  -5.35  -4.15  -610.187144    2      1      
iter:  39  09:12:32  -5.49  -4.15  -610.187348    2      1      
iter:  40  09:14:24  -5.63  -4.19  -610.187183    2      1      
iter:  41  09:16:13  -5.65  -4.20  -610.187252    2      1      
iter:  42  09:18:03  -5.84  -4.27  -610.187269    2      1      
iter:  43  09:19:56  -5.83  -4.29  -610.187337    2      1      
iter:  44  09:21:48  -5.91  -4.33  -610.187262    2      1      
iter:  45  09:23:41  -5.88  -4.50  -610.187261    1      1      
iter:  46  09:25:34  -5.98  -4.67  -610.187280    2      1      
iter:  47  09:27:25  -6.32  -4.78  -610.187277    2      1      
iter:  48  09:29:14  -6.45  -4.89  -610.187254    2      1      
iter:  49  09:31:06  -6.62  -4.94  -610.187275    2      1      
iter:  50  09:32:58  -6.64  -4.99  -610.187262    2      1      
iter:  51  09:34:47  -6.63  -5.13  -610.187271    2      1      
iter:  52  09:36:36  -6.94  -5.28  -610.187268    2      1      
iter:  53  09:38:26  -6.98  -5.28  -610.187271    2      1      
iter:  54  09:40:11  -7.14  -5.27  -610.187280    2      1      
iter:  55  09:41:57  -7.25  -5.33  -610.187267    1      1      
iter:  56  09:43:42  -7.17  -5.30  -610.187268    2      1      
iter:  57  09:45:22  -7.48  -5.38  -610.187276    2      1      

Converged after 57 iterations.

Dipole moment: (-53.287251, -55.669041, 1.061981) |e|*Ang

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

Kinetic:       +656.111760
Potential:     -808.840916
External:        +0.000000
XC:            -488.104591
Entropy (-ST):   -0.387854
Local:          +30.840398
--------------------------
Free energy:   -610.381203
Extrapolated:  -610.187276

Fermi level: -5.55832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.95888    0.21825
  0   297     -5.53871    0.10025
  0   298     -5.42382    0.04593
  0   299     -5.41382    0.04239

  1   296     -5.98649    0.43839
  1   297     -5.59195    0.25925
  1   298     -5.42513    0.09282
  1   299     -5.41781    0.08756



Forces in eV/Ang:
  0 O    -0.00000    0.00618    2.25696
  1 Ti    0.00000   -0.04951   -3.65484
  2 Ti    0.00000   -0.00356    2.98396
  3 O    -2.48375    0.00351   -0.94012
  4 O     2.48375    0.00351   -0.94012
  5 O    -0.00000    0.00216    1.45180
  6 O    -0.00000    0.01292   -1.51103
  7 Ti   -0.00000    0.02208    1.96080
  8 Ti   -0.00000    0.00080   -1.44705
  9 O    -0.84863    0.06533    0.17783
 10 O     0.84863    0.06533    0.17783
 11 O     0.00000   -0.01233   -0.83787
 12 O     0.00000   -0.08198    0.11991
 13 Ti   -0.00000    0.45576   -0.01028
 14 Ti   -0.00000    0.05458   -0.60459
 15 O    -0.03995   -0.10385    0.06118
 16 O     0.03995   -0.10385    0.06118
 17 O     0.00000   -0.07227   -1.26089
 18 O    -0.00000    0.03490    0.72852
 19 Ti   -0.00000    0.32508   -0.80063
 20 Ru    0.00000   -1.02279    0.18293
 21 O     0.38935   -0.87377    0.11935
 22 O    -0.38935   -0.87377    0.11935
 23 O    -0.00000    0.27612    0.19616
 24 O     0.00000   -0.01038    2.24688
 25 Ti   -0.00000    0.02290   -3.67019
 26 Ti   -0.00000    0.00541    2.98440
 27 O    -2.48118   -0.00088   -0.93852
 28 O     2.48118   -0.00088   -0.93852
 29 O     0.00000   -0.00941    1.37701
 30 O     0.00000   -0.00864   -1.50575
 31 Ti    0.00000   -0.03626    1.96654
 32 Ti   -0.00000    0.18515   -1.68828
 33 O    -0.90196   -0.01003    0.22925
 34 O     0.90196   -0.01003    0.22925
 35 O     0.00000   -0.00642   -0.72631
 36 O    -0.00000    0.03431    0.23165
 37 Ti    0.00000   -0.43721    0.03176
 38 Ti    0.00000   -0.10483   -0.60973
 39 O    -0.10239    0.09107    0.04600
 40 O     0.10239    0.09107    0.04600
 41 O    -0.00000    0.14537    0.44260
 42 O    -0.00000    0.12750    0.59148
 43 Ti    0.00000   -0.58208   -0.93064
 44 Ti    0.00000   -0.89202   -2.85423
 45 O    -0.22543    2.14386    0.93806
 46 O     0.22543    2.14386    0.93806
 47 O    -0.00000    0.35971    0.92108
 48 O    -0.00000    0.00527    2.24173
 49 Ti   -0.00000    0.02548   -3.62064
 50 Ti    0.00000   -0.00181    2.98951
 51 O    -2.48551   -0.00239   -0.94072
 52 O     2.48551   -0.00239   -0.94072
 53 O    -0.00000    0.01699    1.30174
 54 O    -0.00000    0.00053   -1.51086
 55 Ti   -0.00000    0.01378    1.93885
 56 Ti    0.00000   -0.19300   -1.57632
 57 O    -0.83362   -0.02658    0.12910
 58 O     0.83362   -0.02658    0.12910
 59 O    -0.00000    0.07178   -0.72038
 60 O     0.00000   -0.05210    0.25553
 61 Ti   -0.00000    0.00894   -0.53702
 62 Ti   -0.00000    0.10883   -0.63613
 63 O    -0.00487    0.02384    0.16365
 64 O     0.00487    0.02384    0.16365
 65 O     0.00000   -0.14231    0.61720
 66 O     0.00000   -0.36258    0.66858
 67 Ti   -0.00000    0.37172   -0.95071
 68 Ti   -0.00000    2.53199   -1.12148
 69 O    -0.46089   -1.49866    1.09689
 70 O     0.46089   -1.49866    1.09689
 71 O     0.00000   -0.64192    0.45012
 72 N     0.00000   -0.36429   -1.44261
 73 N    -0.00000    0.93334    2.06547
 74 O     0.00000   -0.48657   -0.56312

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.125346   24.559611    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.094409   25.707876    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.186073   26.888151    ( 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  09:58:41  -1.98   +inf  -610.225293    2      1      
iter:   2  10:00:34  -2.61  -2.94  -610.266948    4      1      
iter:   3  10:02:24  -2.96  -3.04  -610.245389    3      1      
iter:   4  10:04:15  -3.23  -3.18  -610.240009    3      1      
iter:   5  10:06:09  -2.71  -3.23  -610.197168    3      1      
iter:   6  10:08:01  -3.25  -3.42  -610.205936    3      1      
iter:   7  10:09:52  -3.03  -3.53  -610.205510    3      1      
iter:   8  10:11:43  -2.81  -3.56  -610.198941    3      1      
iter:   9  10:13:34  -2.93  -3.77  -610.198380    3      1      
iter:  10  10:15:26  -3.65  -3.84  -610.201046    3      1      
iter:  11  10:17:14  -3.98  -3.87  -610.200769    3      1      
iter:  12  10:19:06  -4.49  -4.06  -610.200397    3      1      
iter:  13  10:20:53  -4.87  -4.20  -610.200205    3      1      
iter:  14  10:22:41  -5.11  -4.36  -610.200408    2      1      
iter:  15  10:24:29  -5.45  -4.49  -610.200657    2      1      
iter:  16  10:26:18  -5.78  -4.60  -610.200690    3      1      
iter:  17  10:28:05  -5.73  -4.69  -610.200405    3      1      
iter:  18  10:29:54  -6.39  -4.80  -610.200448    2      1      
iter:  19  10:31:43  -6.72  -4.93  -610.200479    2      1      
iter:  20  10:33:32  -6.66  -5.01  -610.200563    2      1      
iter:  21  10:35:19  -6.99  -5.25  -610.200505    2      1      
iter:  22  10:37:05  -7.29  -5.34  -610.200498    2      1      
iter:  23  10:38:53  -7.47  -5.37  -610.200520    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287130, -55.675226, 1.119757) |e|*Ang

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

Kinetic:       +654.929929
Potential:     -807.881711
External:        +0.000000
XC:            -487.891062
Entropy (-ST):   -0.387258
Local:          +30.835952
--------------------------
Free energy:   -610.394150
Extrapolated:  -610.200520

Fermi level: -5.50255

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.90559    0.21834
  0   297     -5.48300    0.10029
  0   298     -5.36783    0.04585
  0   299     -5.35787    0.04233

  1   296     -5.93319    0.43853
  1   297     -5.53592    0.25896
  1   298     -5.36956    0.09297
  1   299     -5.36185    0.08743



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25669
  1 Ti    0.00000   -0.04952   -3.65333
  2 Ti    0.00000   -0.00356    2.98669
  3 O    -2.48430    0.00352   -0.94072
  4 O     2.48430    0.00352   -0.94072
  5 O    -0.00000    0.00216    1.45041
  6 O    -0.00000    0.01292   -1.51212
  7 Ti   -0.00000    0.02201    1.96180
  8 Ti   -0.00000    0.00080   -1.44584
  9 O    -0.84879    0.06531    0.17744
 10 O     0.84879    0.06531    0.17744
 11 O     0.00000   -0.01233   -0.83949
 12 O     0.00000   -0.08205    0.11895
 13 Ti   -0.00000    0.45509   -0.00953
 14 Ti   -0.00000    0.05471   -0.60207
 15 O    -0.04000   -0.10398    0.06081
 16 O     0.04000   -0.10398    0.06081
 17 O     0.00000   -0.07191   -1.26028
 18 O    -0.00000    0.03529    0.72647
 19 Ti   -0.00000    0.32859   -0.79660
 20 Ru    0.00000   -1.02424    0.18840
 21 O     0.38834   -0.87302    0.11599
 22 O    -0.38834   -0.87302    0.11599
 23 O    -0.00000    0.27708    0.19060
 24 O     0.00000   -0.01041    2.24666
 25 Ti   -0.00000    0.02292   -3.66868
 26 Ti   -0.00000    0.00542    2.98713
 27 O    -2.48173   -0.00089   -0.93913
 28 O     2.48173   -0.00089   -0.93913
 29 O     0.00000   -0.00941    1.37564
 30 O     0.00000   -0.00864   -1.50682
 31 Ti    0.00000   -0.03619    1.96757
 32 Ti   -0.00000    0.18523   -1.68690
 33 O    -0.90212   -0.01002    0.22885
 34 O     0.90212   -0.01002    0.22885
 35 O     0.00000   -0.00639   -0.72791
 36 O    -0.00000    0.03419    0.23069
 37 Ti    0.00000   -0.43636    0.03274
 38 Ti    0.00000   -0.10472   -0.60754
 39 O    -0.10242    0.09122    0.04574
 40 O     0.10242    0.09122    0.04574
 41 O    -0.00000    0.14562    0.44112
 42 O    -0.00000    0.12782    0.58998
 43 Ti    0.00000   -0.58666   -0.92910
 44 Ti    0.00000   -0.89518   -2.85411
 45 O    -0.22531    2.14391    0.93631
 46 O     0.22531    2.14391    0.93631
 47 O    -0.00000    0.36118    0.92280
 48 O    -0.00000    0.00530    2.24151
 49 Ti   -0.00000    0.02547   -3.61915
 50 Ti    0.00000   -0.00181    2.99224
 51 O    -2.48608   -0.00239   -0.94132
 52 O     2.48608   -0.00239   -0.94132
 53 O    -0.00000    0.01700    1.30038
 54 O    -0.00000    0.00054   -1.51193
 55 Ti   -0.00000    0.01378    1.93997
 56 Ti    0.00000   -0.19307   -1.57495
 57 O    -0.83380   -0.02656    0.12875
 58 O     0.83380   -0.02656    0.12875
 59 O    -0.00000    0.07175   -0.72196
 60 O     0.00000   -0.05196    0.25462
 61 Ti   -0.00000    0.00892   -0.53571
 62 Ti   -0.00000    0.10854   -0.63419
 63 O    -0.00505    0.02380    0.16346
 64 O     0.00505    0.02380    0.16346
 65 O     0.00000   -0.14264    0.61576
 66 O     0.00000   -0.36306    0.66717
 67 Ti   -0.00000    0.37328   -0.95089
 68 Ti   -0.00000    2.53410   -1.11748
 69 O    -0.46090   -1.49928    1.09728
 70 O     0.46090   -1.49928    1.09728
 71 O     0.00000   -0.64495    0.44903
 72 N     0.00000   -0.37052    0.88989
 73 N    -0.00000    0.78718   -1.53702
 74 O     0.00000   -0.32817    0.69959

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.120931   24.560370    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.102443   25.706036    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.183846   26.889546    ( 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  10:55:24  -3.10   +inf  -610.214644    3      1      
iter:   2  10:57:12  -3.65  -3.99  -610.213153    3      1      
iter:   3  10:59:00  -3.95  -4.06  -610.213293    2      1      
iter:   4  11:00:49  -3.80  -4.08  -610.214830    3      1      
iter:   5  11:02:35  -3.64  -3.94  -610.212500    3      1      
iter:   6  11:04:22  -4.34  -4.29  -610.212337    2      1      
iter:   7  11:06:09  -4.19  -4.35  -610.212454    2      1      
iter:   8  11:07:56  -3.66  -4.26  -610.212624    3      1      
iter:   9  11:09:45  -4.45  -4.20  -610.212442    3      1      
iter:  10  11:11:33  -5.03  -4.27  -610.212486    3      1      
iter:  11  11:13:21  -4.55  -4.39  -610.212127    3      1      
iter:  12  11:15:10  -5.65  -4.53  -610.212056    2      1      
iter:  13  11:16:57  -4.89  -4.63  -610.212041    3      1      
iter:  14  11:18:44  -4.70  -4.83  -610.212228    3      1      
iter:  15  11:20:30  -5.42  -4.95  -610.212226    2      1      
iter:  16  11:22:18  -5.53  -5.05  -610.212229    2      1      
iter:  17  11:24:04  -5.97  -5.01  -610.212289    2      1      
iter:  18  11:25:48  -6.01  -5.10  -610.212218    2      1      
iter:  19  11:27:26  -6.24  -5.15  -610.212241    2      1      
iter:  20  11:29:04  -6.87  -5.20  -610.212227    2      1      
iter:  21  11:30:42  -5.60  -5.25  -610.212225    3      1      
iter:  22  11:32:17  -5.96  -5.23  -610.212208    2      1      
iter:  23  11:33:52  -5.61  -5.62  -610.212222    2      1      
iter:  24  11:35:26  -6.92  -5.40  -610.212214    2      1      
iter:  25  11:36:59  -7.53  -5.41  -610.212215    2      1      

Converged after 25 iterations.

Dipole moment: (-53.287149, -55.667678, 1.113425) |e|*Ang

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

Kinetic:       +655.029366
Potential:     -807.967842
External:        +0.000000
XC:            -487.914282
Entropy (-ST):   -0.387363
Local:          +30.834226
--------------------------
Free energy:   -610.405896
Extrapolated:  -610.212215

Fermi level: -5.50872

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.91138    0.21833
  0   297     -5.48919    0.10029
  0   298     -5.37404    0.04586
  0   299     -5.36404    0.04233

  1   296     -5.93898    0.43851
  1   297     -5.54211    0.25898
  1   298     -5.37575    0.09298
  1   299     -5.36804    0.08744



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25640
  1 Ti    0.00000   -0.04953   -3.65387
  2 Ti    0.00000   -0.00356    2.98652
  3 O    -2.48423    0.00352   -0.94062
  4 O     2.48423    0.00352   -0.94062
  5 O    -0.00000    0.00216    1.45059
  6 O    -0.00000    0.01292   -1.51201
  7 Ti   -0.00000    0.02206    1.96203
  8 Ti   -0.00000    0.00080   -1.44567
  9 O    -0.84879    0.06534    0.17759
 10 O     0.84879    0.06534    0.17759
 11 O     0.00000   -0.01232   -0.83919
 12 O     0.00000   -0.08209    0.11924
 13 Ti   -0.00000    0.45531   -0.00958
 14 Ti   -0.00000    0.05469   -0.60249
 15 O    -0.03997   -0.10391    0.06082
 16 O     0.03997   -0.10391    0.06082
 17 O     0.00000   -0.07197   -1.26012
 18 O    -0.00000    0.03520    0.72700
 19 Ti   -0.00000    0.32783   -0.79710
 20 Ru    0.00000   -1.02388    0.18576
 21 O     0.38873   -0.87322    0.11607
 22 O    -0.38873   -0.87322    0.11607
 23 O    -0.00000    0.27697    0.19209
 24 O     0.00000   -0.01039    2.24634
 25 Ti   -0.00000    0.02292   -3.66923
 26 Ti   -0.00000    0.00542    2.98695
 27 O    -2.48166   -0.00089   -0.93903
 28 O     2.48166   -0.00089   -0.93903
 29 O     0.00000   -0.00942    1.37581
 30 O     0.00000   -0.00864   -1.50673
 31 Ti    0.00000   -0.03624    1.96779
 32 Ti   -0.00000    0.18517   -1.68681
 33 O    -0.90212   -0.01004    0.22901
 34 O     0.90212   -0.01004    0.22901
 35 O     0.00000   -0.00641   -0.72765
 36 O    -0.00000    0.03408    0.23095
 37 Ti    0.00000   -0.43661    0.03271
 38 Ti    0.00000   -0.10480   -0.60788
 39 O    -0.10240    0.09113    0.04576
 40 O     0.10240    0.09113    0.04576
 41 O    -0.00000    0.14557    0.44118
 42 O    -0.00000    0.12771    0.59046
 43 Ti    0.00000   -0.58621   -0.92966
 44 Ti    0.00000   -0.89436   -2.85489
 45 O    -0.22513    2.14401    0.93635
 46 O     0.22513    2.14401    0.93635
 47 O    -0.00000    0.36076    0.92315
 48 O    -0.00000    0.00528    2.24119
 49 Ti   -0.00000    0.02548   -3.61967
 50 Ti    0.00000   -0.00181    2.99207
 51 O    -2.48601   -0.00239   -0.94122
 52 O     2.48601   -0.00239   -0.94122
 53 O    -0.00000    0.01700    1.30054
 54 O    -0.00000    0.00054   -1.51184
 55 Ti   -0.00000    0.01378    1.94013
 56 Ti    0.00000   -0.19301   -1.57487
 57 O    -0.83379   -0.02657    0.12887
 58 O     0.83379   -0.02657    0.12887
 59 O    -0.00000    0.07177   -0.72168
 60 O     0.00000   -0.05183    0.25483
 61 Ti   -0.00000    0.00887   -0.53585
 62 Ti   -0.00000    0.10864   -0.63445
 63 O    -0.00507    0.02383    0.16348
 64 O     0.00507    0.02383    0.16348
 65 O     0.00000   -0.14257    0.61611
 66 O     0.00000   -0.36295    0.66757
 67 Ti   -0.00000    0.37347   -0.95100
 68 Ti   -0.00000    2.53389   -1.11842
 69 O    -0.46098   -1.49916    1.09691
 70 O     0.46098   -1.49916    1.09691
 71 O     0.00000   -0.64432    0.44941
 72 N     0.00000   -0.27293    0.61445
 73 N    -0.00000    0.63449   -1.07915
 74 O     0.00000   -0.26819    0.49294

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.117019   24.560271    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.109497   25.705782    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.182148   26.890061    ( 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  11:42:24  -3.32   +inf  -610.217345    3      1      
iter:   2  11:44:11  -3.90  -4.40  -610.217626    2      1      
iter:   3  11:45:57  -4.24  -4.42  -610.217764    2      1      
iter:   4  11:47:41  -4.52  -4.43  -610.217986    2      1      
iter:   5  11:49:27  -4.51  -4.41  -610.218277    3      1      
iter:   6  11:51:13  -4.66  -4.44  -610.217939    3      1      
iter:   7  11:53:02  -4.79  -4.49  -610.217937    2      1      
iter:   8  11:54:50  -5.35  -4.46  -610.217773    2      1      
iter:   9  11:56:38  -5.16  -4.42  -610.217841    3      1      
iter:  10  11:58:27  -5.56  -4.49  -610.217785    2      1      
iter:  11  12:00:16  -5.66  -4.65  -610.217845    2      1      
iter:  12  12:02:04  -6.16  -4.99  -610.217890    2      1      
iter:  13  12:03:54  -6.50  -5.12  -610.217892    2      1      
iter:  14  12:05:43  -6.75  -5.14  -610.217909    2      1      
iter:  15  12:07:31  -6.50  -5.15  -610.217890    2      1      
iter:  16  12:09:17  -7.23  -5.00  -610.217888    2      1      
iter:  17  12:11:01  -6.83  -5.21  -610.217923    2      1      
iter:  18  12:12:43  -6.33  -5.19  -610.217855    2      1      
iter:  19  12:14:23  -7.16  -5.20  -610.217877    2      1      
iter:  20  12:16:03  -7.31  -5.51  -610.217906    2      1      
iter:  21  12:17:42  -7.89  -5.63  -610.217906    2      1      

Converged after 21 iterations.

Dipole moment: (-53.287150, -55.662313, 1.112207) |e|*Ang

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

Kinetic:       +655.028388
Potential:     -807.970339
External:        +0.000000
XC:            -487.915917
Entropy (-ST):   -0.387336
Local:          +30.833629
--------------------------
Free energy:   -610.411574
Extrapolated:  -610.217906

Fermi level: -5.50980

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.91252    0.21833
  0   297     -5.49028    0.10030
  0   298     -5.37513    0.04587
  0   299     -5.36507    0.04231

  1   296     -5.94010    0.43851
  1   297     -5.54320    0.25899
  1   298     -5.37680    0.09295
  1   299     -5.36914    0.08745



Forces in eV/Ang:
  0 O    -0.00000    0.00618    2.25637
  1 Ti    0.00000   -0.04953   -3.65401
  2 Ti    0.00000   -0.00355    2.98641
  3 O    -2.48425    0.00352   -0.94063
  4 O     2.48425    0.00352   -0.94063
  5 O    -0.00000    0.00217    1.45065
  6 O    -0.00000    0.01292   -1.51195
  7 Ti   -0.00000    0.02208    1.96208
  8 Ti   -0.00000    0.00083   -1.44559
  9 O    -0.84878    0.06534    0.17765
 10 O     0.84878    0.06534    0.17765
 11 O     0.00000   -0.01231   -0.83922
 12 O     0.00000   -0.08206    0.11928
 13 Ti   -0.00000    0.45545   -0.00949
 14 Ti   -0.00000    0.05470   -0.60250
 15 O    -0.03993   -0.10388    0.06083
 16 O     0.03993   -0.10388    0.06083
 17 O     0.00000   -0.07201   -1.26041
 18 O    -0.00000    0.03526    0.72692
 19 Ti   -0.00000    0.32756   -0.79688
 20 Ru    0.00000   -1.02378    0.18607
 21 O     0.38873   -0.87327    0.11607
 22 O    -0.38873   -0.87327    0.11607
 23 O    -0.00000    0.27700    0.19226
 24 O     0.00000   -0.01038    2.24631
 25 Ti   -0.00000    0.02293   -3.66937
 26 Ti   -0.00000    0.00542    2.98686
 27 O    -2.48169   -0.00089   -0.93903
 28 O     2.48169   -0.00089   -0.93903
 29 O     0.00000   -0.00941    1.37587
 30 O     0.00000   -0.00864   -1.50667
 31 Ti    0.00000   -0.03622    1.96787
 32 Ti   -0.00000    0.18515   -1.68675
 33 O    -0.90213   -0.01004    0.22907
 34 O     0.90213   -0.01004    0.22907
 35 O     0.00000   -0.00642   -0.72769
 36 O    -0.00000    0.03408    0.23096
 37 Ti    0.00000   -0.43680    0.03274
 38 Ti    0.00000   -0.10488   -0.60796
 39 O    -0.10237    0.09112    0.04578
 40 O     0.10237    0.09112    0.04578
 41 O    -0.00000    0.14555    0.44112
 42 O    -0.00000    0.12765    0.59034
 43 Ti    0.00000   -0.58630   -0.92972
 44 Ti    0.00000   -0.89400   -2.85441
 45 O    -0.22497    2.14409    0.93641
 46 O     0.22497    2.14409    0.93641
 47 O    -0.00000    0.36065    0.92313
 48 O    -0.00000    0.00527    2.24116
 49 Ti   -0.00000    0.02548   -3.61982
 50 Ti    0.00000   -0.00182    2.99196
 51 O    -2.48602   -0.00239   -0.94123
 52 O     2.48602   -0.00239   -0.94123
 53 O    -0.00000    0.01699    1.30059
 54 O    -0.00000    0.00053   -1.51178
 55 Ti   -0.00000    0.01375    1.94017
 56 Ti    0.00000   -0.19301   -1.57483
 57 O    -0.83379   -0.02658    0.12891
 58 O     0.83379   -0.02658    0.12891
 59 O    -0.00000    0.07176   -0.72171
 60 O     0.00000   -0.05183    0.25484
 61 Ti   -0.00000    0.00891   -0.53589
 62 Ti   -0.00000    0.10870   -0.63446
 63 O    -0.00504    0.02380    0.16347
 64 O     0.00504    0.02380    0.16347
 65 O     0.00000   -0.14255    0.61602
 66 O     0.00000   -0.36293    0.66749
 67 Ti   -0.00000    0.37384   -0.95075
 68 Ti   -0.00000    2.53377   -1.11825
 69 O    -0.46103   -1.49915    1.09682
 70 O     0.46103   -1.49915    1.09682
 71 O     0.00000   -0.64438    0.44917
 72 N     0.00000   -0.18933    0.61056
 73 N    -0.00000    0.46786   -0.99744
 74 O     0.00000   -0.20919    0.46601

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.113502   24.560299    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.115715   25.705689    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.180766   26.890517    ( 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  12:31:41  -3.41   +inf  -610.220850    2      1      
iter:   2  12:33:29  -3.99  -4.39  -610.221630    2      1      
iter:   3  12:35:18  -4.32  -4.39  -610.221512    2      1      
iter:   4  12:37:05  -4.61  -4.52  -610.221540    2      1      
iter:   5  12:38:55  -4.48  -4.49  -610.221707    3      1      
iter:   6  12:40:42  -5.04  -4.71  -610.221601    2      1      
iter:   7  12:42:30  -5.05  -4.80  -610.221676    2      1      
iter:   8  12:44:18  -5.52  -4.67  -610.221560    2      1      
iter:   9  12:46:06  -5.97  -4.99  -610.221596    2      1      
iter:  10  12:47:53  -6.18  -4.98  -610.221616    2      1      
iter:  11  12:49:40  -5.69  -4.95  -610.221533    2      1      
iter:  12  12:51:29  -6.24  -4.91  -610.221519    2      1      
iter:  13  12:53:16  -5.69  -4.78  -610.221484    2      1      
iter:  14  12:55:04  -6.05  -4.96  -610.221533    3      1      
iter:  15  12:56:51  -6.45  -5.08  -610.221538    2      1      
iter:  16  12:58:34  -6.71  -5.04  -610.221631    2      1      
iter:  17  13:00:16  -6.44  -5.13  -610.221560    2      1      
iter:  18  13:01:54  -6.97  -5.38  -610.221559    2      1      
iter:  19  13:03:33  -6.87  -5.54  -610.221565    2      1      
iter:  20  13:05:12  -7.99  -5.62  -610.221570    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287150, -55.658386, 1.112244) |e|*Ang

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

Kinetic:       +655.027744
Potential:     -807.972681
External:        +0.000000
XC:            -487.916444
Entropy (-ST):   -0.387352
Local:          +30.833488
--------------------------
Free energy:   -610.415246
Extrapolated:  -610.221570

Fermi level: -5.50981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.91249    0.21833
  0   297     -5.49029    0.10030
  0   298     -5.37515    0.04587
  0   299     -5.36505    0.04230

  1   296     -5.94007    0.43851
  1   297     -5.54319    0.25897
  1   298     -5.37681    0.09296
  1   299     -5.36916    0.08746



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25624
  1 Ti    0.00000   -0.04953   -3.65410
  2 Ti    0.00000   -0.00356    2.98617
  3 O    -2.48430    0.00352   -0.94072
  4 O     2.48430    0.00352   -0.94072
  5 O    -0.00000    0.00217    1.45070
  6 O    -0.00000    0.01292   -1.51194
  7 Ti   -0.00000    0.02206    1.96210
  8 Ti   -0.00000    0.00079   -1.44564
  9 O    -0.84878    0.06535    0.17763
 10 O     0.84878    0.06535    0.17763
 11 O     0.00000   -0.01230   -0.83922
 12 O     0.00000   -0.08208    0.11932
 13 Ti   -0.00000    0.45538   -0.00938
 14 Ti   -0.00000    0.05458   -0.60237
 15 O    -0.03990   -0.10389    0.06084
 16 O     0.03990   -0.10389    0.06084
 17 O     0.00000   -0.07213   -1.26045
 18 O    -0.00000    0.03506    0.72703
 19 Ti   -0.00000    0.32714   -0.79670
 20 Ru    0.00000   -1.02400    0.18565
 21 O     0.38869   -0.87336    0.11661
 22 O    -0.38869   -0.87336    0.11661
 23 O    -0.00000    0.27705    0.19195
 24 O     0.00000   -0.01038    2.24616
 25 Ti   -0.00000    0.02292   -3.66946
 26 Ti   -0.00000    0.00542    2.98660
 27 O    -2.48174   -0.00089   -0.93913
 28 O     2.48174   -0.00089   -0.93913
 29 O     0.00000   -0.00942    1.37592
 30 O     0.00000   -0.00864   -1.50666
 31 Ti    0.00000   -0.03625    1.96784
 32 Ti   -0.00000    0.18515   -1.68679
 33 O    -0.90213   -0.01005    0.22905
 34 O     0.90213   -0.01005    0.22905
 35 O     0.00000   -0.00643   -0.72769
 36 O    -0.00000    0.03409    0.23095
 37 Ti    0.00000   -0.43675    0.03277
 38 Ti    0.00000   -0.10478   -0.60785
 39 O    -0.10239    0.09112    0.04581
 40 O     0.10239    0.09112    0.04581
 41 O    -0.00000    0.14552    0.44112
 42 O    -0.00000    0.12777    0.59036
 43 Ti    0.00000   -0.58624   -0.93005
 44 Ti    0.00000   -0.89300   -2.85521
 45 O    -0.22474    2.14419    0.93620
 46 O     0.22474    2.14419    0.93620
 47 O    -0.00000    0.36068    0.92305
 48 O    -0.00000    0.00527    2.24102
 49 Ti   -0.00000    0.02548   -3.61990
 50 Ti    0.00000   -0.00181    2.99171
 51 O    -2.48607   -0.00239   -0.94132
 52 O     2.48607   -0.00239   -0.94132
 53 O    -0.00000    0.01700    1.30064
 54 O    -0.00000    0.00054   -1.51178
 55 Ti   -0.00000    0.01379    1.94017
 56 Ti    0.00000   -0.19299   -1.57486
 57 O    -0.83378   -0.02657    0.12889
 58 O     0.83378   -0.02657    0.12889
 59 O    -0.00000    0.07177   -0.72166
 60 O     0.00000   -0.05184    0.25483
 61 Ti   -0.00000    0.00893   -0.53568
 62 Ti   -0.00000    0.10874   -0.63422
 63 O    -0.00499    0.02380    0.16345
 64 O     0.00499    0.02380    0.16345
 65 O     0.00000   -0.14254    0.61622
 66 O     0.00000   -0.36273    0.66755
 67 Ti   -0.00000    0.37413   -0.95066
 68 Ti   -0.00000    2.53394   -1.11775
 69 O    -0.46114   -1.49908    1.09670
 70 O     0.46114   -1.49908    1.09670
 71 O     0.00000   -0.64427    0.44942
 72 N     0.00000   -0.11976    0.60158
 73 N    -0.00000    0.36366   -0.93062
 74 O     0.00000   -0.14547    0.44485

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.110055   24.560371    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.121884   25.705533    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.179426   26.891014    ( 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  13:09:36  -3.42   +inf  -610.223461    3      1      
iter:   2  13:11:25  -4.00  -4.34  -610.224450    2      1      
iter:   3  13:13:13  -4.33  -4.35  -610.224246    2      1      
iter:   4  13:15:01  -4.61  -4.53  -610.224269    2      1      
iter:   5  13:16:47  -4.47  -4.49  -610.224548    3      1      
iter:   6  13:18:32  -5.04  -4.67  -610.224386    2      1      
iter:   7  13:20:19  -4.97  -4.75  -610.224502    2      1      
iter:   8  13:22:05  -5.53  -4.59  -610.224343    2      1      
iter:   9  13:23:52  -5.89  -4.94  -610.224391    2      1      
iter:  10  13:25:39  -6.03  -4.87  -610.224411    2      1      
iter:  11  13:27:25  -5.68  -4.85  -610.224287    3      1      
iter:  12  13:29:11  -5.75  -4.99  -610.224289    2      1      
iter:  13  13:30:57  -6.38  -4.86  -610.224307    2      1      
iter:  14  13:32:44  -5.29  -4.83  -610.224351    3      1      
iter:  15  13:34:30  -6.05  -4.76  -610.224363    2      1      
iter:  16  13:36:16  -6.26  -4.88  -610.224318    2      1      
iter:  17  13:38:03  -6.92  -5.07  -610.224321    2      1      
iter:  18  13:39:44  -5.21  -4.99  -610.224264    3      1      
iter:  19  13:41:18  -6.03  -4.83  -610.224324    2      1      
iter:  20  13:42:50  -6.44  -5.13  -610.224321    2      1      
iter:  21  13:44:23  -5.98  -5.25  -610.224316    2      1      
iter:  22  13:45:56  -6.20  -5.52  -610.224335    2      1      
iter:  23  13:47:31  -7.34  -5.54  -610.224329    2      1      
iter:  24  13:49:04  -7.58  -5.67  -610.224324    2      1      

Converged after 24 iterations.

Dipole moment: (-53.287145, -55.654146, 1.111570) |e|*Ang

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

Kinetic:       +655.014970
Potential:     -807.965564
External:        +0.000000
XC:            -487.913676
Entropy (-ST):   -0.387363
Local:          +30.833627
--------------------------
Free energy:   -610.418006
Extrapolated:  -610.224324

Fermi level: -5.51051

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.91316    0.21833
  0   297     -5.49101    0.10031
  0   298     -5.37584    0.04587
  0   299     -5.36574    0.04230

  1   296     -5.94074    0.43851
  1   297     -5.54389    0.25898
  1   298     -5.37752    0.09297
  1   299     -5.36985    0.08745



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25647
  1 Ti    0.00000   -0.04953   -3.65388
  2 Ti    0.00000   -0.00356    2.98604
  3 O    -2.48420    0.00352   -0.94078
  4 O     2.48420    0.00352   -0.94078
  5 O    -0.00000    0.00217    1.45058
  6 O    -0.00000    0.01293   -1.51197
  7 Ti   -0.00000    0.02206    1.96196
  8 Ti   -0.00000    0.00080   -1.44583
  9 O    -0.84882    0.06534    0.17760
 10 O     0.84882    0.06534    0.17760
 11 O     0.00000   -0.01232   -0.83922
 12 O     0.00000   -0.08203    0.11929
 13 Ti   -0.00000    0.45537   -0.00939
 14 Ti   -0.00000    0.05458   -0.60252
 15 O    -0.03997   -0.10389    0.06093
 16 O     0.03997   -0.10389    0.06093
 17 O     0.00000   -0.07213   -1.26035
 18 O    -0.00000    0.03521    0.72686
 19 Ti   -0.00000    0.32701   -0.79682
 20 Ru    0.00000   -1.02395    0.18643
 21 O     0.38878   -0.87312    0.11619
 22 O    -0.38878   -0.87312    0.11619
 23 O    -0.00000    0.27748    0.19240
 24 O     0.00000   -0.01038    2.24639
 25 Ti   -0.00000    0.02293   -3.66924
 26 Ti   -0.00000    0.00542    2.98648
 27 O    -2.48163   -0.00089   -0.93920
 28 O     2.48163   -0.00089   -0.93920
 29 O     0.00000   -0.00942    1.37581
 30 O     0.00000   -0.00865   -1.50670
 31 Ti    0.00000   -0.03624    1.96770
 32 Ti   -0.00000    0.18517   -1.68699
 33 O    -0.90215   -0.01004    0.22900
 34 O     0.90215   -0.01004    0.22900
 35 O     0.00000   -0.00641   -0.72768
 36 O    -0.00000    0.03406    0.23093
 37 Ti    0.00000   -0.43687    0.03264
 38 Ti    0.00000   -0.10477   -0.60797
 39 O    -0.10239    0.09112    0.04581
 40 O     0.10239    0.09112    0.04581
 41 O    -0.00000    0.14556    0.44098
 42 O    -0.00000    0.12767    0.59028
 43 Ti    0.00000   -0.58629   -0.92979
 44 Ti    0.00000   -0.89335   -2.85469
 45 O    -0.22488    2.14404    0.93682
 46 O     0.22488    2.14404    0.93682
 47 O    -0.00000    0.36031    0.92349
 48 O    -0.00000    0.00527    2.24125
 49 Ti   -0.00000    0.02548   -3.61969
 50 Ti    0.00000   -0.00181    2.99159
 51 O    -2.48597   -0.00239   -0.94139
 52 O     2.48597   -0.00239   -0.94139
 53 O    -0.00000    0.01700    1.30053
 54 O    -0.00000    0.00053   -1.51180
 55 Ti   -0.00000    0.01378    1.94003
 56 Ti    0.00000   -0.19301   -1.57504
 57 O    -0.83382   -0.02657    0.12885
 58 O     0.83382   -0.02657    0.12885
 59 O    -0.00000    0.07177   -0.72174
 60 O     0.00000   -0.05185    0.25489
 61 Ti   -0.00000    0.00912   -0.53585
 62 Ti   -0.00000    0.10873   -0.63433
 63 O    -0.00507    0.02382    0.16354
 64 O     0.00507    0.02382    0.16354
 65 O     0.00000   -0.14252    0.61597
 66 O     0.00000   -0.36286    0.66735
 67 Ti   -0.00000    0.37441   -0.95052
 68 Ti   -0.00000    2.53368   -1.11767
 69 O    -0.46092   -1.49914    1.09690
 70 O     0.46092   -1.49914    1.09690
 71 O     0.00000   -0.64444    0.44874
 72 N     0.00000   -0.05410    0.58898
 73 N    -0.00000    0.24860   -0.88889
 74 O     0.00000   -0.09540    0.41096

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.106526   24.560508    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.128089   25.704931    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.177955   26.891461    ( 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  13:55:56  -3.41   +inf  -610.226264    3      1      
iter:   2  13:57:43  -3.99  -4.43  -610.226508    2      1      
iter:   3  13:59:30  -4.31  -4.45  -610.226634    2      1      
iter:   4  14:01:18  -4.48  -4.42  -610.226280    3      1      
iter:   5  14:03:06  -4.33  -4.50  -610.226420    3      1      
iter:   6  14:04:54  -4.80  -4.58  -610.226439    2      1      
iter:   7  14:06:43  -5.06  -4.54  -610.226559    2      1      
iter:   8  14:08:31  -5.08  -4.59  -610.226643    2      1      
iter:   9  14:10:20  -5.16  -4.67  -610.226558    2      1      
iter:  10  14:12:10  -5.61  -4.62  -610.226502    2      1      
iter:  11  14:14:00  -5.16  -4.67  -610.226491    3      1      
iter:  12  14:15:50  -5.27  -4.41  -610.226410    3      1      
iter:  13  14:17:41  -5.83  -4.71  -610.226516    2      1      
iter:  14  14:19:31  -6.03  -4.59  -610.226493    2      1      
iter:  15  14:21:18  -5.04  -4.70  -610.226648    3      1      
iter:  16  14:23:04  -5.87  -4.59  -610.226396    2      1      
iter:  17  14:24:49  -5.98  -4.65  -610.226587    2      1      
iter:  18  14:26:34  -6.07  -4.76  -610.226552    2      1      
iter:  19  14:28:18  -5.72  -4.92  -610.226527    2      1      
iter:  20  14:29:57  -6.08  -4.95  -610.226522    2      1      
iter:  21  14:31:36  -6.82  -5.02  -610.226518    2      1      
iter:  22  14:33:14  -7.24  -5.23  -610.226497    2      1      
iter:  23  14:34:53  -7.01  -5.24  -610.226555    2      1      
iter:  24  14:36:32  -6.58  -5.22  -610.226529    2      1      
iter:  25  14:38:12  -6.73  -5.47  -610.226519    2      1      
iter:  26  14:39:51  -7.55  -5.49  -610.226523    2      1      

Converged after 26 iterations.

Dipole moment: (-53.287152, -55.650320, 1.109739) |e|*Ang

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

Kinetic:       +655.020962
Potential:     -807.973993
External:        +0.000000
XC:            -487.914193
Entropy (-ST):   -0.387386
Local:          +30.834395
--------------------------
Free energy:   -610.420216
Extrapolated:  -610.226523

Fermi level: -5.51230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.91485    0.21832
  0   297     -5.49279    0.10031
  0   298     -5.37764    0.04587
  0   299     -5.36751    0.04230

  1   296     -5.94243    0.43850
  1   297     -5.54569    0.25898
  1   298     -5.37931    0.09297
  1   299     -5.37164    0.08746



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25640
  1 Ti    0.00000   -0.04953   -3.65435
  2 Ti    0.00000   -0.00356    2.98597
  3 O    -2.48408    0.00351   -0.94060
  4 O     2.48408    0.00351   -0.94060
  5 O    -0.00000    0.00216    1.45075
  6 O    -0.00000    0.01290   -1.51179
  7 Ti   -0.00000    0.02208    1.96194
  8 Ti   -0.00000    0.00083   -1.44561
  9 O    -0.84878    0.06533    0.17763
 10 O     0.84878    0.06533    0.17763
 11 O     0.00000   -0.01233   -0.83920
 12 O     0.00000   -0.08208    0.11925
 13 Ti   -0.00000    0.45542   -0.00935
 14 Ti   -0.00000    0.05467   -0.60250
 15 O    -0.03997   -0.10389    0.06088
 16 O     0.03997   -0.10389    0.06088
 17 O     0.00000   -0.07218   -1.26030
 18 O    -0.00000    0.03526    0.72687
 19 Ti   -0.00000    0.32663   -0.79691
 20 Ru    0.00000   -1.02392    0.18530
 21 O     0.38892   -0.87309    0.11553
 22 O    -0.38892   -0.87309    0.11553
 23 O    -0.00000    0.27751    0.19272
 24 O     0.00000   -0.01038    2.24634
 25 Ti   -0.00000    0.02292   -3.66970
 26 Ti   -0.00000    0.00542    2.98641
 27 O    -2.48151   -0.00089   -0.93902
 28 O     2.48151   -0.00089   -0.93902
 29 O     0.00000   -0.00941    1.37596
 30 O     0.00000   -0.00863   -1.50652
 31 Ti    0.00000   -0.03623    1.96774
 32 Ti   -0.00000    0.18515   -1.68676
 33 O    -0.90213   -0.01004    0.22904
 34 O     0.90213   -0.01004    0.22904
 35 O     0.00000   -0.00641   -0.72767
 36 O    -0.00000    0.03408    0.23097
 37 Ti    0.00000   -0.43664    0.03291
 38 Ti    0.00000   -0.10483   -0.60788
 39 O    -0.10240    0.09109    0.04578
 40 O     0.10240    0.09109    0.04578
 41 O    -0.00000    0.14560    0.44112
 42 O    -0.00000    0.12756    0.59027
 43 Ti    0.00000   -0.58623   -0.93031
 44 Ti    0.00000   -0.89289   -2.85531
 45 O    -0.22473    2.14419    0.93689
 46 O     0.22473    2.14419    0.93689
 47 O    -0.00000    0.36020    0.92370
 48 O    -0.00000    0.00528    2.24119
 49 Ti   -0.00000    0.02548   -3.62015
 50 Ti    0.00000   -0.00182    2.99152
 51 O    -2.48585   -0.00239   -0.94121
 52 O     2.48585   -0.00239   -0.94121
 53 O    -0.00000    0.01700    1.30070
 54 O    -0.00000    0.00054   -1.51163
 55 Ti   -0.00000    0.01375    1.94004
 56 Ti    0.00000   -0.19301   -1.57482
 57 O    -0.83378   -0.02656    0.12890
 58 O     0.83378   -0.02656    0.12890
 59 O    -0.00000    0.07176   -0.72170
 60 O     0.00000   -0.05184    0.25480
 61 Ti   -0.00000    0.00872   -0.53561
 62 Ti   -0.00000    0.10870   -0.63437
 63 O    -0.00502    0.02383    0.16350
 64 O     0.00502    0.02383    0.16350
 65 O     0.00000   -0.14255    0.61596
 66 O     0.00000   -0.36287    0.66736
 67 Ti   -0.00000    0.37470   -0.95044
 68 Ti   -0.00000    2.53348   -1.11811
 69 O    -0.46096   -1.49918    1.09667
 70 O     0.46096   -1.49918    1.09667
 71 O     0.00000   -0.64436    0.44843
 72 N     0.00000   -0.00403    0.53670
 73 N    -0.00000    0.12659   -0.81727
 74 O     0.00000   -0.04530    0.34991

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.102840   24.560270    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.134111   25.704314    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.176388   26.891560    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:44:11  -3.42   +inf  -610.226241    3      1      
iter:   2  14:46:00  -4.00  -4.34  -610.227170    2      1      
iter:   3  14:47:49  -4.33  -4.37  -610.227130    2      1      
iter:   4  14:49:38  -4.62  -4.46  -610.227128    2      1      
iter:   5  14:51:27  -4.60  -4.42  -610.227606    3      1      
iter:   6  14:53:15  -5.02  -4.49  -610.227273    2      1      
iter:   7  14:55:04  -5.27  -4.61  -610.227294    2      1      
iter:   8  14:56:53  -5.51  -4.70  -610.227336    2      1      
iter:   9  14:58:43  -5.87  -4.85  -610.227480    2      1      
iter:  10  15:00:32  -5.85  -4.67  -610.227299    2      1      
iter:  11  15:02:22  -5.88  -4.96  -610.227233    2      1      
iter:  12  15:04:11  -6.59  -5.06  -610.227209    2      1      
iter:  13  15:05:58  -7.10  -5.18  -610.227220    1      1      
iter:  14  15:07:45  -6.55  -5.19  -610.227285    2      1      
iter:  15  15:09:32  -6.89  -5.25  -610.227296    2      1      
iter:  16  15:11:19  -6.10  -5.35  -610.227268    2      1      
iter:  17  15:13:07  -6.22  -5.27  -610.227274    2      1      
iter:  18  15:14:54  -6.71  -5.26  -610.227236    2      1      
iter:  19  15:16:42  -6.71  -5.32  -610.227249    2      1      
iter:  20  15:18:22  -7.17  -5.90  -610.227249    2      1      
iter:  21  15:19:59  -8.22  -5.98  -610.227256    2      1      

Converged after 21 iterations.

Dipole moment: (-53.287153, -55.647847, 1.108875) |e|*Ang

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

Kinetic:       +654.994346
Potential:     -807.955447
External:        +0.000000
XC:            -487.907640
Entropy (-ST):   -0.387400
Local:          +30.835185
--------------------------
Free energy:   -610.420956
Extrapolated:  -610.227256

Fermi level: -5.51306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.91557    0.21832
  0   297     -5.49356    0.10031
  0   298     -5.37841    0.04588
  0   299     -5.36826    0.04229

  1   296     -5.94316    0.43850
  1   297     -5.54644    0.25897
  1   298     -5.38008    0.09298
  1   299     -5.37242    0.08746



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25642
  1 Ti    0.00000   -0.04953   -3.65429
  2 Ti    0.00000   -0.00356    2.98614
  3 O    -2.48420    0.00352   -0.94065
  4 O     2.48420    0.00352   -0.94065
  5 O    -0.00000    0.00216    1.45059
  6 O    -0.00000    0.01292   -1.51190
  7 Ti   -0.00000    0.02208    1.96188
  8 Ti   -0.00000    0.00080   -1.44583
  9 O    -0.84879    0.06534    0.17760
 10 O     0.84879    0.06534    0.17760
 11 O     0.00000   -0.01231   -0.83915
 12 O     0.00000   -0.08203    0.11932
 13 Ti   -0.00000    0.45539   -0.00941
 14 Ti   -0.00000    0.05463   -0.60250
 15 O    -0.03998   -0.10386    0.06089
 16 O     0.03998   -0.10386    0.06089
 17 O     0.00000   -0.07207   -1.26048
 18 O    -0.00000    0.03531    0.72714
 19 Ti   -0.00000    0.32647   -0.79677
 20 Ru    0.00000   -1.02400    0.18627
 21 O     0.38867   -0.87308    0.11626
 22 O    -0.38867   -0.87308    0.11626
 23 O    -0.00000    0.27754    0.19283
 24 O     0.00000   -0.01038    2.24636
 25 Ti   -0.00000    0.02292   -3.66966
 26 Ti   -0.00000    0.00542    2.98657
 27 O    -2.48163   -0.00089   -0.93906
 28 O     2.48163   -0.00089   -0.93906
 29 O     0.00000   -0.00941    1.37581
 30 O     0.00000   -0.00864   -1.50663
 31 Ti    0.00000   -0.03624    1.96764
 32 Ti   -0.00000    0.18515   -1.68701
 33 O    -0.90212   -0.01004    0.22902
 34 O     0.90212   -0.01004    0.22902
 35 O     0.00000   -0.00642   -0.72761
 36 O    -0.00000    0.03403    0.23101
 37 Ti    0.00000   -0.43668    0.03279
 38 Ti    0.00000   -0.10481   -0.60789
 39 O    -0.10239    0.09113    0.04582
 40 O     0.10239    0.09113    0.04582
 41 O    -0.00000    0.14554    0.44118
 42 O    -0.00000    0.12755    0.59053
 43 Ti    0.00000   -0.58605   -0.93034
 44 Ti    0.00000   -0.89257   -2.85603
 45 O    -0.22482    2.14415    0.93693
 46 O     0.22482    2.14415    0.93693
 47 O    -0.00000    0.36003    0.92345
 48 O    -0.00000    0.00527    2.24121
 49 Ti   -0.00000    0.02548   -3.62010
 50 Ti    0.00000   -0.00181    2.99168
 51 O    -2.48596   -0.00239   -0.94125
 52 O     2.48596   -0.00239   -0.94125
 53 O    -0.00000    0.01699    1.30053
 54 O    -0.00000    0.00053   -1.51174
 55 Ti   -0.00000    0.01377    1.93996
 56 Ti    0.00000   -0.19300   -1.57507
 57 O    -0.83379   -0.02658    0.12886
 58 O     0.83379   -0.02658    0.12886
 59 O    -0.00000    0.07176   -0.72168
 60 O     0.00000   -0.05182    0.25489
 61 Ti   -0.00000    0.00889   -0.53566
 62 Ti   -0.00000    0.10872   -0.63429
 63 O    -0.00505    0.02378    0.16354
 64 O     0.00505    0.02378    0.16354
 65 O     0.00000   -0.14255    0.61604
 66 O     0.00000   -0.36286    0.66756
 67 Ti   -0.00000    0.37474   -0.95047
 68 Ti   -0.00000    2.53348   -1.11773
 69 O    -0.46101   -1.49924    1.09676
 70 O     0.46101   -1.49924    1.09676
 71 O     0.00000   -0.64430    0.44823
 72 N    -0.00000    0.06382    0.51234
 73 N     0.00000   -0.00436   -0.79516
 74 O    -0.00000    0.01475    0.30908

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.099193   24.559962    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.139894   25.703043    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.174830   26.891582    ( 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  15:25:24  -3.42   +inf  -610.226437    3      1      
iter:   2  15:27:11  -4.01  -4.36  -610.227189    2      1      
iter:   3  15:28:58  -4.34  -4.38  -610.227129    2      1      
iter:   4  15:30:44  -4.56  -4.47  -610.227137    2      1      
iter:   5  15:32:32  -4.29  -4.41  -610.227318    3      1      
iter:   6  15:34:19  -4.92  -4.61  -610.227252    2      1      
iter:   7  15:36:07  -4.35  -4.64  -610.227423    3      1      
iter:   8  15:37:55  -5.38  -4.40  -610.227135    3      1      
iter:   9  15:39:43  -5.75  -4.70  -610.227344    2      1      
iter:  10  15:41:32  -5.96  -4.68  -610.227253    2      1      
iter:  11  15:43:20  -5.01  -4.85  -610.227177    3      1      
iter:  12  15:45:08  -5.79  -5.00  -610.227173    2      1      
iter:  13  15:46:57  -6.20  -5.00  -610.227172    2      1      
iter:  14  15:48:45  -5.76  -5.14  -610.227174    2      1      
iter:  15  15:50:33  -6.66  -5.21  -610.227155    2      1      
iter:  16  15:52:18  -5.99  -5.30  -610.227205    2      1      
iter:  17  15:53:58  -7.07  -5.39  -610.227170    2      1      
iter:  18  15:55:42  -7.56  -5.57  -610.227181    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287151, -55.645618, 1.106101) |e|*Ang

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

Kinetic:       +654.979680
Potential:     -807.947675
External:        +0.000000
XC:            -487.901676
Entropy (-ST):   -0.387425
Local:          +30.836203
--------------------------
Free energy:   -610.420893
Extrapolated:  -610.227181

Fermi level: -5.51574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.91815    0.21832
  0   297     -5.49625    0.10031
  0   298     -5.38110    0.04588
  0   299     -5.37095    0.04229

  1   296     -5.94574    0.43849
  1   297     -5.54914    0.25898
  1   298     -5.38277    0.09298
  1   299     -5.37510    0.08747



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25634
  1 Ti    0.00000   -0.04953   -3.65448
  2 Ti    0.00000   -0.00356    2.98596
  3 O    -2.48424    0.00352   -0.94074
  4 O     2.48424    0.00352   -0.94074
  5 O    -0.00000    0.00216    1.45061
  6 O    -0.00000    0.01292   -1.51195
  7 Ti   -0.00000    0.02206    1.96183
  8 Ti   -0.00000    0.00080   -1.44582
  9 O    -0.84878    0.06534    0.17758
 10 O     0.84878    0.06534    0.17758
 11 O     0.00000   -0.01232   -0.83912
 12 O     0.00000   -0.08203    0.11932
 13 Ti   -0.00000    0.45540   -0.00939
 14 Ti   -0.00000    0.05463   -0.60256
 15 O    -0.04000   -0.10386    0.06097
 16 O     0.04000   -0.10386    0.06097
 17 O     0.00000   -0.07204   -1.26045
 18 O    -0.00000    0.03534    0.72737
 19 Ti   -0.00000    0.32603   -0.79689
 20 Ru    0.00000   -1.02395    0.18575
 21 O     0.38882   -0.87314    0.11626
 22 O    -0.38882   -0.87314    0.11626
 23 O    -0.00000    0.27762    0.19316
 24 O     0.00000   -0.01038    2.24628
 25 Ti   -0.00000    0.02292   -3.66985
 26 Ti   -0.00000    0.00542    2.98640
 27 O    -2.48167   -0.00089   -0.93915
 28 O     2.48167   -0.00089   -0.93915
 29 O     0.00000   -0.00941    1.37582
 30 O     0.00000   -0.00865   -1.50667
 31 Ti    0.00000   -0.03624    1.96758
 32 Ti   -0.00000    0.18517   -1.68698
 33 O    -0.90212   -0.01004    0.22899
 34 O     0.90212   -0.01004    0.22899
 35 O     0.00000   -0.00642   -0.72757
 36 O    -0.00000    0.03407    0.23100
 37 Ti    0.00000   -0.43671    0.03283
 38 Ti    0.00000   -0.10479   -0.60798
 39 O    -0.10240    0.09112    0.04591
 40 O     0.10240    0.09112    0.04591
 41 O    -0.00000    0.14549    0.44133
 42 O    -0.00000    0.12743    0.59080
 43 Ti    0.00000   -0.58569   -0.93059
 44 Ti    0.00000   -0.89198   -2.85649
 45 O    -0.22469    2.14425    0.93702
 46 O     0.22469    2.14425    0.93702
 47 O    -0.00000    0.35983    0.92349
 48 O    -0.00000    0.00527    2.24113
 49 Ti   -0.00000    0.02548   -3.62028
 50 Ti    0.00000   -0.00181    2.99151
 51 O    -2.48600   -0.00239   -0.94134
 52 O     2.48600   -0.00239   -0.94134
 53 O    -0.00000    0.01699    1.30055
 54 O    -0.00000    0.00053   -1.51178
 55 Ti   -0.00000    0.01378    1.93991
 56 Ti    0.00000   -0.19301   -1.57504
 57 O    -0.83378   -0.02658    0.12884
 58 O     0.83378   -0.02658    0.12884
 59 O    -0.00000    0.07177   -0.72164
 60 O     0.00000   -0.05188    0.25488
 61 Ti   -0.00000    0.00891   -0.53570
 62 Ti   -0.00000    0.10871   -0.63436
 63 O    -0.00505    0.02378    0.16360
 64 O     0.00505    0.02378    0.16360
 65 O     0.00000   -0.14256    0.61615
 66 O     0.00000   -0.36282    0.66772
 67 Ti   -0.00000    0.37484   -0.95031
 68 Ti   -0.00000    2.53326   -1.11779
 69 O    -0.46103   -1.49928    1.09682
 70 O     0.46103   -1.49928    1.09682
 71 O     0.00000   -0.64420    0.44805
 72 N    -0.00000    0.12035    0.43909
 73 N     0.00000   -0.14894   -0.64043
 74 O    -0.00000    0.06423    0.22516

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.095432   24.559253    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.145305   25.702468    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.173190   26.891105    ( 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  16:01:53  -3.46   +inf  -610.223463    2      1      
iter:   2  16:03:42  -4.03  -4.21  -610.225260    3      1      
iter:   3  16:05:31  -4.36  -4.28  -610.225075    2      1      
iter:   4  16:07:19  -4.65  -4.43  -610.225131    2      1      
iter:   5  16:09:08  -4.84  -4.43  -610.225428    2      1      
iter:   6  16:10:59  -4.92  -4.49  -610.225457    3      1      
iter:   7  16:12:50  -5.10  -4.48  -610.225380    2      1      
iter:   8  16:14:40  -5.30  -4.47  -610.225531    2      1      
iter:   9  16:16:30  -5.86  -4.54  -610.224983    2      1      
iter:  10  16:18:20  -5.29  -4.51  -610.225918    2      1      
iter:  11  16:20:09  -5.61  -4.38  -610.225594    2      1      
iter:  12  16:21:57  -5.67  -4.31  -610.225470    2      1      
iter:  13  16:23:46  -6.08  -4.27  -610.225303    2      1      
iter:  14  16:25:35  -5.61  -4.35  -610.225211    3      1      
iter:  15  16:27:25  -6.01  -4.70  -610.225469    2      1      
iter:  16  16:29:10  -6.15  -4.83  -610.225275    2      1      
iter:  17  16:30:55  -6.57  -4.82  -610.225247    2      1      
iter:  18  16:32:40  -6.73  -5.25  -610.225282    2      1      
iter:  19  16:34:20  -6.65  -5.32  -610.225307    2      1      
iter:  20  16:36:01  -7.35  -5.47  -610.225287    2      1      
iter:  21  16:37:38  -7.40  -5.63  -610.225304    2      1      
iter:  22  16:39:11  -7.74  -5.72  -610.225304    2      1      

Converged after 22 iterations.

Dipole moment: (-53.287168, -55.644983, 1.106561) |e|*Ang

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

Kinetic:       +654.926488
Potential:     -807.906102
External:        +0.000000
XC:            -487.889327
Entropy (-ST):   -0.387424
Local:          +30.837348
--------------------------
Free energy:   -610.419016
Extrapolated:  -610.225304

Fermi level: -5.51527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.91773    0.21832
  0   297     -5.49577    0.10031
  0   298     -5.38059    0.04587
  0   299     -5.37049    0.04230

  1   296     -5.94531    0.43850
  1   297     -5.54865    0.25898
  1   298     -5.38233    0.09301
  1   299     -5.37459    0.08745



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25644
  1 Ti    0.00000   -0.04953   -3.65450
  2 Ti    0.00000   -0.00356    2.98593
  3 O    -2.48425    0.00352   -0.94069
  4 O     2.48425    0.00352   -0.94069
  5 O    -0.00000    0.00217    1.45082
  6 O    -0.00000    0.01292   -1.51182
  7 Ti   -0.00000    0.02207    1.96208
  8 Ti   -0.00000    0.00080   -1.44567
  9 O    -0.84876    0.06534    0.17767
 10 O     0.84876    0.06534    0.17767
 11 O     0.00000   -0.01232   -0.83908
 12 O     0.00000   -0.08204    0.11936
 13 Ti   -0.00000    0.45542   -0.00937
 14 Ti   -0.00000    0.05458   -0.60258
 15 O    -0.03996   -0.10385    0.06086
 16 O     0.03996   -0.10385    0.06086
 17 O     0.00000   -0.07214   -1.26021
 18 O    -0.00000    0.03533    0.72721
 19 Ti   -0.00000    0.32583   -0.79669
 20 Ru    0.00000   -1.02404    0.18557
 21 O     0.38884   -0.87300    0.11590
 22 O    -0.38884   -0.87300    0.11590
 23 O    -0.00000    0.27782    0.19376
 24 O     0.00000   -0.01038    2.24638
 25 Ti   -0.00000    0.02292   -3.66986
 26 Ti   -0.00000    0.00542    2.98637
 27 O    -2.48168   -0.00089   -0.93910
 28 O     2.48168   -0.00089   -0.93910
 29 O     0.00000   -0.00942    1.37605
 30 O     0.00000   -0.00864   -1.50654
 31 Ti    0.00000   -0.03624    1.96783
 32 Ti   -0.00000    0.18516   -1.68685
 33 O    -0.90209   -0.01003    0.22908
 34 O     0.90209   -0.01003    0.22908
 35 O     0.00000   -0.00641   -0.72755
 36 O    -0.00000    0.03402    0.23103
 37 Ti    0.00000   -0.43681    0.03278
 38 Ti    0.00000   -0.10478   -0.60803
 39 O    -0.10236    0.09110    0.04578
 40 O     0.10236    0.09110    0.04578
 41 O    -0.00000    0.14554    0.44103
 42 O    -0.00000    0.12748    0.59065
 43 Ti    0.00000   -0.58594   -0.93028
 44 Ti    0.00000   -0.89217   -2.85634
 45 O    -0.22484    2.14418    0.93737
 46 O     0.22484    2.14418    0.93737
 47 O    -0.00000    0.35979    0.92386
 48 O    -0.00000    0.00527    2.24124
 49 Ti   -0.00000    0.02548   -3.62030
 50 Ti    0.00000   -0.00182    2.99148
 51 O    -2.48601   -0.00239   -0.94129
 52 O     2.48601   -0.00239   -0.94129
 53 O    -0.00000    0.01699    1.30078
 54 O    -0.00000    0.00053   -1.51165
 55 Ti   -0.00000    0.01378    1.94015
 56 Ti    0.00000   -0.19301   -1.57491
 57 O    -0.83375   -0.02658    0.12892
 58 O     0.83375   -0.02658    0.12892
 59 O    -0.00000    0.07176   -0.72161
 60 O     0.00000   -0.05179    0.25492
 61 Ti   -0.00000    0.00898   -0.53579
 62 Ti   -0.00000    0.10876   -0.63435
 63 O    -0.00503    0.02379    0.16351
 64 O     0.00503    0.02379    0.16351
 65 O     0.00000   -0.14253    0.61609
 66 O     0.00000   -0.36282    0.66760
 67 Ti   -0.00000    0.37512   -0.95019
 68 Ti   -0.00000    2.53333   -1.11797
 69 O    -0.46104   -1.49931    1.09663
 70 O     0.46104   -1.49931    1.09663
 71 O     0.00000   -0.64432    0.44797
 72 N    -0.00000    0.18890    0.49653
 73 N     0.00000   -0.25343   -0.67040
 74 O    -0.00000    0.10677    0.22351

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.091571   24.559413    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.150989   25.700606    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.171199   26.890987    ( 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  16:43:29  -3.38   +inf  -610.224599    2      1      
iter:   2  16:45:19  -3.94  -4.15  -610.223307    3      1      
iter:   3  16:47:08  -4.27  -4.18  -610.223726    2      1      
iter:   4  16:48:57  -4.38  -4.35  -610.224101    2      1      
iter:   5  16:50:47  -4.28  -4.27  -610.223204    3      1      
iter:   6  16:52:40  -4.69  -4.50  -610.223483    2      1      
iter:   7  16:54:37  -4.76  -4.55  -610.223380    2      1      
iter:   8  16:56:33  -4.21  -4.53  -610.223945    2      1      
iter:   9  16:58:31  -4.23  -4.35  -610.223999    2      1      
iter:  10  17:00:26  -5.03  -4.27  -610.223557    3      1      
iter:  11  17:02:23  -4.78  -4.48  -610.223700    3      1      
iter:  12  17:04:22  -4.34  -4.31  -610.223438    3      1      
iter:  13  17:06:18  -5.13  -4.96  -610.223455    2      1      
iter:  14  17:08:16  -5.29  -5.04  -610.223503    2      1      
iter:  15  17:10:09  -5.56  -5.12  -610.223485    2      1      
iter:  16  17:12:00  -5.97  -5.20  -610.223525    2      1      
iter:  17  17:13:53  -6.53  -5.28  -610.223478    2      1      
iter:  18  17:15:38  -7.04  -5.39  -610.223492    2      1      
iter:  19  17:17:28  -7.34  -5.43  -610.223495    2      1      
iter:  20  17:19:14  -6.62  -5.52  -610.223487    2      1      
iter:  21  17:20:58  -7.28  -5.58  -610.223491    2      1      
iter:  22  17:22:42  -7.76  -5.59  -610.223482    2      1      

Converged after 22 iterations.

Dipole moment: (-53.287165, -55.643938, 1.102274) |e|*Ang

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

Kinetic:       +654.995277
Potential:     -807.965990
External:        +0.000000
XC:            -487.898017
Entropy (-ST):   -0.387492
Local:          +30.838994
--------------------------
Free energy:   -610.417228
Extrapolated:  -610.223482

Fermi level: -5.51958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92176    0.21831
  0   297     -5.50008    0.10031
  0   298     -5.38495    0.04588
  0   299     -5.37479    0.04230

  1   296     -5.94935    0.43848
  1   297     -5.55298    0.25899
  1   298     -5.38662    0.09299
  1   299     -5.37896    0.08748



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25653
  1 Ti    0.00000   -0.04953   -3.65409
  2 Ti    0.00000   -0.00356    2.98554
  3 O    -2.48420    0.00352   -0.94065
  4 O     2.48420    0.00352   -0.94065
  5 O    -0.00000    0.00216    1.45084
  6 O    -0.00000    0.01292   -1.51162
  7 Ti   -0.00000    0.02206    1.96170
  8 Ti   -0.00000    0.00079   -1.44615
  9 O    -0.84879    0.06534    0.17767
 10 O     0.84879    0.06534    0.17767
 11 O     0.00000   -0.01231   -0.83898
 12 O     0.00000   -0.08203    0.11944
 13 Ti   -0.00000    0.45520   -0.00970
 14 Ti   -0.00000    0.05461   -0.60286
 15 O    -0.03999   -0.10386    0.06088
 16 O     0.03999   -0.10386    0.06088
 17 O     0.00000   -0.07213   -1.26046
 18 O    -0.00000    0.03531    0.72722
 19 Ti   -0.00000    0.32518   -0.79721
 20 Ru    0.00000   -1.02413    0.18638
 21 O     0.38893   -0.87329    0.11624
 22 O    -0.38893   -0.87329    0.11624
 23 O    -0.00000    0.27789    0.19422
 24 O     0.00000   -0.01038    2.24645
 25 Ti   -0.00000    0.02291   -3.66945
 26 Ti   -0.00000    0.00542    2.98597
 27 O    -2.48163   -0.00089   -0.93906
 28 O     2.48163   -0.00089   -0.93906
 29 O     0.00000   -0.00941    1.37605
 30 O     0.00000   -0.00864   -1.50634
 31 Ti    0.00000   -0.03625    1.96745
 32 Ti   -0.00000    0.18516   -1.68732
 33 O    -0.90212   -0.01004    0.22908
 34 O     0.90212   -0.01004    0.22908
 35 O     0.00000   -0.00642   -0.72745
 36 O    -0.00000    0.03401    0.23114
 37 Ti    0.00000   -0.43660    0.03240
 38 Ti    0.00000   -0.10471   -0.60818
 39 O    -0.10242    0.09111    0.04583
 40 O     0.10242    0.09111    0.04583
 41 O    -0.00000    0.14549    0.44106
 42 O    -0.00000    0.12741    0.59070
 43 Ti    0.00000   -0.58534   -0.93086
 44 Ti    0.00000   -0.89114   -2.85582
 45 O    -0.22460    2.14422    0.93761
 46 O     0.22460    2.14422    0.93761
 47 O    -0.00000    0.35956    0.92398
 48 O    -0.00000    0.00527    2.24131
 49 Ti   -0.00000    0.02549   -3.61989
 50 Ti    0.00000   -0.00181    2.99109
 51 O    -2.48596   -0.00239   -0.94125
 52 O     2.48596   -0.00239   -0.94125
 53 O    -0.00000    0.01699    1.30078
 54 O    -0.00000    0.00053   -1.51145
 55 Ti   -0.00000    0.01379    1.93977
 56 Ti    0.00000   -0.19299   -1.57537
 57 O    -0.83379   -0.02658    0.12893
 58 O     0.83379   -0.02658    0.12893
 59 O    -0.00000    0.07177   -0.72152
 60 O     0.00000   -0.05178    0.25507
 61 Ti   -0.00000    0.00903   -0.53589
 62 Ti   -0.00000    0.10867   -0.63449
 63 O    -0.00507    0.02379    0.16356
 64 O     0.00507    0.02379    0.16356
 65 O     0.00000   -0.14253    0.61612
 66 O     0.00000   -0.36274    0.66756
 67 Ti   -0.00000    0.37518   -0.95007
 68 Ti   -0.00000    2.53310   -1.11768
 69 O    -0.46104   -1.49915    1.09682
 70 O     0.46104   -1.49915    1.09682
 71 O     0.00000   -0.64405    0.44809
 72 N    -0.00000    0.26701    0.32781
 73 N     0.00000   -0.33464   -0.37836
 74 O    -0.00000    0.15990    0.09915

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.087804   24.558294    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.157070   25.700833    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.169355   26.889881    ( 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  17:27:16  -3.30   +inf  -610.216234    3      1      
iter:   2  17:29:14  -3.86  -3.98  -610.219281    3      1      
iter:   3  17:31:12  -4.17  -4.07  -610.218984    2      1      
iter:   4  17:33:11  -4.44  -4.18  -610.219061    2      1      
iter:   5  17:35:08  -4.64  -4.18  -610.219519    2      1      
iter:   6  17:37:04  -4.75  -4.26  -610.219298    3      1      
iter:   7  17:38:56  -4.96  -4.25  -610.219046    3      1      
iter:   8  17:40:45  -5.23  -4.27  -610.219219    2      1      
iter:   9  17:42:37  -5.27  -4.34  -610.219208    2      1      
iter:  10  17:44:32  -4.87  -4.12  -610.218895    3      1      
iter:  11  17:46:26  -4.86  -4.23  -610.219174    3      1      
iter:  12  17:48:23  -4.98  -4.35  -610.219087    3      1      
iter:  13  17:50:17  -5.06  -4.45  -610.218690    2      1      
iter:  14  17:52:07  -5.02  -4.52  -610.218843    2      1      
iter:  15  17:53:58  -5.44  -4.64  -610.218940    2      1      
iter:  16  17:55:47  -6.06  -4.76  -610.218870    3      1      
iter:  17  17:57:39  -6.57  -4.93  -610.219069    2      1      
iter:  18  17:59:35  -6.53  -4.94  -610.218923    2      1      
iter:  19  18:01:23  -6.93  -5.02  -610.218988    2      1      
iter:  20  18:03:06  -6.88  -5.03  -610.218953    2      1      
iter:  21  18:04:43  -6.80  -5.07  -610.218941    2      1      
iter:  22  18:06:18  -7.06  -5.11  -610.218988    2      1      
iter:  23  18:07:53  -7.16  -5.37  -610.218967    2      1      
iter:  24  18:09:30  -7.26  -5.53  -610.218967    2      1      
iter:  25  18:11:07  -7.68  -5.64  -610.218986    2      1      

Converged after 25 iterations.

Dipole moment: (-53.287148, -55.643737, 1.106570) |e|*Ang

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

Kinetic:       +654.898911
Potential:     -807.886708
External:        +0.000000
XC:            -487.877399
Entropy (-ST):   -0.387429
Local:          +30.839925
--------------------------
Free energy:   -610.412701
Extrapolated:  -610.218986

Fermi level: -5.51528

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.91769    0.21832
  0   297     -5.49580    0.10032
  0   298     -5.38063    0.04588
  0   299     -5.37046    0.04228

  1   296     -5.94527    0.43849
  1   297     -5.54866    0.25897
  1   298     -5.38234    0.09300
  1   299     -5.37464    0.08747



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25642
  1 Ti    0.00000   -0.04953   -3.65454
  2 Ti    0.00000   -0.00356    2.98591
  3 O    -2.48420    0.00352   -0.94066
  4 O     2.48420    0.00352   -0.94066
  5 O    -0.00000    0.00216    1.45055
  6 O    -0.00000    0.01292   -1.51180
  7 Ti   -0.00000    0.02206    1.96181
  8 Ti   -0.00000    0.00080   -1.44595
  9 O    -0.84881    0.06533    0.17763
 10 O     0.84881    0.06533    0.17763
 11 O     0.00000   -0.01231   -0.83912
 12 O     0.00000   -0.08205    0.11931
 13 Ti   -0.00000    0.45533   -0.00938
 14 Ti   -0.00000    0.05458   -0.60249
 15 O    -0.03997   -0.10386    0.06087
 16 O     0.03997   -0.10386    0.06087
 17 O     0.00000   -0.07213   -1.26043
 18 O    -0.00000    0.03535    0.72744
 19 Ti   -0.00000    0.32551   -0.79667
 20 Ru    0.00000   -1.02430    0.18664
 21 O     0.38901   -0.87325    0.11545
 22 O    -0.38901   -0.87325    0.11545
 23 O    -0.00000    0.27806    0.19339
 24 O     0.00000   -0.01038    2.24635
 25 Ti   -0.00000    0.02292   -3.66990
 26 Ti   -0.00000    0.00542    2.98635
 27 O    -2.48163   -0.00089   -0.93907
 28 O     2.48163   -0.00089   -0.93907
 29 O     0.00000   -0.00941    1.37577
 30 O     0.00000   -0.00864   -1.50652
 31 Ti    0.00000   -0.03624    1.96755
 32 Ti   -0.00000    0.18516   -1.68713
 33 O    -0.90214   -0.01003    0.22903
 34 O     0.90214   -0.01003    0.22903
 35 O     0.00000   -0.00641   -0.72759
 36 O    -0.00000    0.03404    0.23099
 37 Ti    0.00000   -0.43663    0.03277
 38 Ti    0.00000   -0.10474   -0.60788
 39 O    -0.10239    0.09112    0.04581
 40 O     0.10239    0.09112    0.04581
 41 O    -0.00000    0.14552    0.44121
 42 O    -0.00000    0.12745    0.59086
 43 Ti    0.00000   -0.58597   -0.93077
 44 Ti    0.00000   -0.89132   -2.85748
 45 O    -0.22447    2.14449    0.93711
 46 O     0.22447    2.14449    0.93711
 47 O    -0.00000    0.35963    0.92397
 48 O    -0.00000    0.00527    2.24121
 49 Ti   -0.00000    0.02548   -3.62034
 50 Ti    0.00000   -0.00182    2.99146
 51 O    -2.48596   -0.00239   -0.94126
 52 O     2.48596   -0.00239   -0.94126
 53 O    -0.00000    0.01699    1.30049
 54 O    -0.00000    0.00053   -1.51163
 55 Ti   -0.00000    0.01378    1.93988
 56 Ti    0.00000   -0.19300   -1.57518
 57 O    -0.83381   -0.02658    0.12888
 58 O     0.83381   -0.02658    0.12888
 59 O    -0.00000    0.07176   -0.72165
 60 O     0.00000   -0.05181    0.25489
 61 Ti   -0.00000    0.00893   -0.53557
 62 Ti   -0.00000    0.10870   -0.63420
 63 O    -0.00507    0.02379    0.16353
 64 O     0.00507    0.02379    0.16353
 65 O     0.00000   -0.14256    0.61614
 66 O     0.00000   -0.36282    0.66777
 67 Ti   -0.00000    0.37560   -0.95011
 68 Ti   -0.00000    2.53319   -1.11775
 69 O    -0.46102   -1.49939    1.09661
 70 O     0.46102   -1.49939    1.09661
 71 O     0.00000   -0.64449    0.44745
 72 N    -0.00000    0.32429    0.51587
 73 N     0.00000   -0.42943   -0.66357
 74 O    -0.00000    0.20373    0.20254

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.083939   24.559263    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.163538   25.697274    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.167108   26.890255    ( 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  18:15:37  -3.14   +inf  -610.219441    3      1      
iter:   2  18:17:34  -3.68  -3.89  -610.217076    3      1      
iter:   3  18:19:30  -3.98  -3.97  -610.217157    2      1      
iter:   4  18:21:30  -3.76  -4.03  -610.219006    3      1      
iter:   5  18:23:26  -3.83  -3.90  -610.215308    3      1      
iter:   6  18:25:26  -3.99  -4.24  -610.215515    2      1      
iter:   7  18:27:27  -4.08  -4.27  -610.215395    2      1      
iter:   8  18:29:30  -4.60  -4.29  -610.215456    2      1      
iter:   9  18:31:29  -5.41  -4.32  -610.215623    3      1      
iter:  10  18:33:29  -5.06  -4.41  -610.215408    3      1      
iter:  11  18:35:29  -5.84  -4.48  -610.215465    2      1      
iter:  12  18:37:29  -5.23  -4.74  -610.215467    3      1      
iter:  13  18:39:31  -5.43  -4.91  -610.215520    2      1      
iter:  14  18:41:30  -6.23  -4.97  -610.215584    2      1      
iter:  15  18:43:30  -6.38  -5.21  -610.215565    2      1      
iter:  16  18:45:26  -5.95  -5.23  -610.215506    2      1      
iter:  17  18:47:25  -6.69  -5.28  -610.215514    2      1      
iter:  18  18:49:18  -7.25  -5.42  -610.215516    2      1      
iter:  19  18:51:03  -7.12  -5.48  -610.215550    2      1      
iter:  20  18:52:45  -7.67  -5.58  -610.215541    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287178, -55.640627, 1.094497) |e|*Ang

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

Kinetic:       +655.048933
Potential:     -808.012254
External:        +0.000000
XC:            -487.899969
Entropy (-ST):   -0.387559
Local:          +30.841528
--------------------------
Free energy:   -610.409320
Extrapolated:  -610.215541

Fermi level: -5.52700

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92889    0.21830
  0   297     -5.50749    0.10031
  0   298     -5.39239    0.04589
  0   299     -5.38222    0.04230

  1   296     -5.95647    0.43846
  1   297     -5.56043    0.25903
  1   298     -5.39402    0.09298
  1   299     -5.38639    0.08749



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25645
  1 Ti    0.00000   -0.04952   -3.65452
  2 Ti    0.00000   -0.00356    2.98519
  3 O    -2.48429    0.00352   -0.94068
  4 O     2.48429    0.00352   -0.94068
  5 O    -0.00000    0.00217    1.45116
  6 O    -0.00000    0.01293   -1.51150
  7 Ti   -0.00000    0.02206    1.96169
  8 Ti   -0.00000    0.00079   -1.44615
  9 O    -0.84877    0.06533    0.17774
 10 O     0.84877    0.06533    0.17774
 11 O     0.00000   -0.01231   -0.83889
 12 O     0.00000   -0.08203    0.11958
 13 Ti   -0.00000    0.45530   -0.00973
 14 Ti   -0.00000    0.05460   -0.60315
 15 O    -0.04000   -0.10385    0.06097
 16 O     0.04000   -0.10385    0.06097
 17 O     0.00000   -0.07216   -1.26055
 18 O    -0.00000    0.03536    0.72739
 19 Ti   -0.00000    0.32439   -0.79718
 20 Ru    0.00000   -1.02436    0.18681
 21 O     0.38903   -0.87330    0.11634
 22 O    -0.38903   -0.87330    0.11634
 23 O    -0.00000    0.27809    0.19546
 24 O     0.00000   -0.01038    2.24637
 25 Ti   -0.00000    0.02291   -3.66989
 26 Ti   -0.00000    0.00542    2.98563
 27 O    -2.48172   -0.00089   -0.93909
 28 O     2.48172   -0.00089   -0.93909
 29 O     0.00000   -0.00942    1.37638
 30 O     0.00000   -0.00864   -1.50623
 31 Ti    0.00000   -0.03625    1.96743
 32 Ti   -0.00000    0.18516   -1.68732
 33 O    -0.90210   -0.01003    0.22915
 34 O     0.90210   -0.01003    0.22915
 35 O     0.00000   -0.00641   -0.72733
 36 O    -0.00000    0.03403    0.23131
 37 Ti    0.00000   -0.43664    0.03239
 38 Ti    0.00000   -0.10472   -0.60847
 39 O    -0.10243    0.09111    0.04590
 40 O     0.10243    0.09111    0.04590
 41 O    -0.00000    0.14548    0.44128
 42 O    -0.00000    0.12730    0.59085
 43 Ti    0.00000   -0.58483   -0.93111
 44 Ti    0.00000   -0.89026   -2.85604
 45 O    -0.22460    2.14428    0.93836
 46 O     0.22460    2.14428    0.93836
 47 O    -0.00000    0.35905    0.92410
 48 O    -0.00000    0.00527    2.24123
 49 Ti   -0.00000    0.02548   -3.62032
 50 Ti    0.00000   -0.00181    2.99074
 51 O    -2.48605   -0.00239   -0.94129
 52 O     2.48605   -0.00239   -0.94129
 53 O    -0.00000    0.01699    1.30110
 54 O    -0.00000    0.00053   -1.51133
 55 Ti   -0.00000    0.01379    1.93976
 56 Ti    0.00000   -0.19299   -1.57537
 57 O    -0.83376   -0.02658    0.12900
 58 O     0.83376   -0.02658    0.12900
 59 O    -0.00000    0.07176   -0.72142
 60 O     0.00000   -0.05179    0.25521
 61 Ti   -0.00000    0.00893   -0.53601
 62 Ti   -0.00000    0.10868   -0.63472
 63 O    -0.00507    0.02377    0.16360
 64 O     0.00507    0.02377    0.16360
 65 O     0.00000   -0.14251    0.61625
 66 O     0.00000   -0.36274    0.66760
 67 Ti   -0.00000    0.37550   -0.94978
 68 Ti   -0.00000    2.53280   -1.11766
 69 O    -0.46110   -1.49915    1.09692
 70 O     0.46110   -1.49915    1.09692
 71 O     0.00000   -0.64370    0.44777
 72 N    -0.00000    0.34777    0.12399
 73 N     0.00000   -0.52543    0.00218
 74 O    -0.00000    0.25246   -0.06811

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.079547   24.557727    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.170309   25.697656    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.164771   26.888964    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:58:57  -3.18   +inf  -610.204141    3      1      
iter:   2  19:00:57  -3.73  -3.77  -610.209826    3      1      
iter:   3  19:02:58  -4.05  -3.85  -610.208774    2      1      
iter:   4  19:04:55  -4.30  -4.03  -610.208971    2      1      
iter:   5  19:06:52  -4.55  -4.06  -610.208914    2      1      
iter:   6  19:08:52  -4.19  -4.09  -610.208221    3      1      
iter:   7  19:10:48  -3.76  -4.09  -610.208993    3      1      
iter:   8  19:12:41  -4.71  -4.30  -610.208791    3      1      
iter:   9  19:14:38  -3.93  -4.41  -610.209207    3      1      
iter:  10  19:16:38  -4.40  -4.16  -610.208537    3      1      
iter:  11  19:18:43  -4.16  -4.54  -610.208627    3      1      
iter:  12  19:20:48  -4.58  -4.78  -610.208636    2      1      
iter:  13  19:22:45  -5.40  -4.83  -610.208675    3      1      
iter:  14  19:24:37  -6.00  -4.91  -610.208656    2      1      
iter:  15  19:26:28  -6.19  -4.98  -610.208676    2      1      
iter:  16  19:28:17  -6.19  -5.08  -610.208655    2      1      
iter:  17  19:30:04  -6.58  -5.15  -610.208686    2      1      
iter:  18  19:31:55  -5.98  -5.16  -610.208667    2      1      
iter:  19  19:33:38  -6.70  -5.54  -610.208665    2      1      
iter:  20  19:35:21  -7.26  -5.56  -610.208667    2      1      
iter:  21  19:37:05  -7.11  -5.62  -610.208672    2      1      
iter:  22  19:38:47  -6.80  -5.56  -610.208675    2      1      
iter:  23  19:40:30  -7.40  -5.79  -610.208672    2      1      
iter:  24  19:42:14  -7.86  -5.85  -610.208676    2      1      

Converged after 24 iterations.

Dipole moment: (-53.287155, -55.642326, 1.100253) |e|*Ang

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

Kinetic:       +654.868228
Potential:     -807.867034
External:        +0.000000
XC:            -487.858850
Entropy (-ST):   -0.387495
Local:          +30.842727
--------------------------
Free energy:   -610.402423
Extrapolated:  -610.208676

Fermi level: -5.52142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92355    0.21831
  0   297     -5.50192    0.10032
  0   298     -5.38677    0.04588
  0   299     -5.37662    0.04229

  1   296     -5.95114    0.43848
  1   297     -5.55482    0.25900
  1   298     -5.38847    0.09300
  1   299     -5.38078    0.08747



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25667
  1 Ti    0.00000   -0.04953   -3.65428
  2 Ti    0.00000   -0.00356    2.98566
  3 O    -2.48421    0.00352   -0.94063
  4 O     2.48421    0.00352   -0.94063
  5 O    -0.00000    0.00216    1.45095
  6 O    -0.00000    0.01292   -1.51168
  7 Ti   -0.00000    0.02206    1.96179
  8 Ti   -0.00000    0.00080   -1.44594
  9 O    -0.84876    0.06534    0.17771
 10 O     0.84876    0.06534    0.17771
 11 O     0.00000   -0.01231   -0.83900
 12 O     0.00000   -0.08202    0.11947
 13 Ti   -0.00000    0.45530   -0.00958
 14 Ti   -0.00000    0.05457   -0.60297
 15 O    -0.04000   -0.10384    0.06095
 16 O     0.04000   -0.10384    0.06095
 17 O     0.00000   -0.07221   -1.26069
 18 O    -0.00000    0.03539    0.72719
 19 Ti   -0.00000    0.32468   -0.79697
 20 Ru    0.00000   -1.02448    0.18730
 21 O     0.38901   -0.87323    0.11554
 22 O    -0.38901   -0.87323    0.11554
 23 O    -0.00000    0.27832    0.19390
 24 O     0.00000   -0.01038    2.24660
 25 Ti   -0.00000    0.02292   -3.66964
 26 Ti   -0.00000    0.00542    2.98610
 27 O    -2.48164   -0.00089   -0.93904
 28 O     2.48164   -0.00089   -0.93904
 29 O     0.00000   -0.00942    1.37616
 30 O     0.00000   -0.00865   -1.50641
 31 Ti    0.00000   -0.03623    1.96754
 32 Ti   -0.00000    0.18517   -1.68707
 33 O    -0.90210   -0.01004    0.22912
 34 O     0.90210   -0.01004    0.22912
 35 O     0.00000   -0.00642   -0.72745
 36 O    -0.00000    0.03402    0.23114
 37 Ti    0.00000   -0.43663    0.03250
 38 Ti    0.00000   -0.10471   -0.60835
 39 O    -0.10241    0.09110    0.04587
 40 O     0.10241    0.09110    0.04587
 41 O    -0.00000    0.14548    0.44104
 42 O    -0.00000    0.12735    0.59059
 43 Ti    0.00000   -0.58549   -0.93128
 44 Ti    0.00000   -0.89035   -2.85714
 45 O    -0.22444    2.14435    0.93789
 46 O     0.22444    2.14435    0.93789
 47 O    -0.00000    0.35915    0.92399
 48 O    -0.00000    0.00527    2.24145
 49 Ti   -0.00000    0.02548   -3.62008
 50 Ti    0.00000   -0.00181    2.99121
 51 O    -2.48597   -0.00239   -0.94123
 52 O     2.48597   -0.00239   -0.94123
 53 O    -0.00000    0.01700    1.30088
 54 O    -0.00000    0.00053   -1.51151
 55 Ti   -0.00000    0.01378    1.93988
 56 Ti    0.00000   -0.19301   -1.57513
 57 O    -0.83376   -0.02658    0.12898
 58 O     0.83376   -0.02658    0.12898
 59 O    -0.00000    0.07177   -0.72154
 60 O     0.00000   -0.05183    0.25504
 61 Ti   -0.00000    0.00896   -0.53589
 62 Ti   -0.00000    0.10870   -0.63458
 63 O    -0.00509    0.02377    0.16357
 64 O     0.00509    0.02377    0.16357
 65 O     0.00000   -0.14250    0.61601
 66 O     0.00000   -0.36278    0.66744
 67 Ti   -0.00000    0.37599   -0.94999
 68 Ti   -0.00000    2.53286   -1.11760
 69 O    -0.46103   -1.49925    1.09672
 70 O     0.46103   -1.49925    1.09672
 71 O     0.00000   -0.64416    0.44682
 72 N    -0.00000    0.42963    0.40480
 73 N     0.00000   -0.68399   -0.38267
 74 O    -0.00000    0.29867    0.05284

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.075282   24.558520    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.176640   25.694653    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.162004   26.888755    ( 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  19:46:50  -3.20   +inf  -610.204295    2      1      
iter:   2  19:48:47  -3.75  -4.00  -610.202647    3      1      
iter:   3  19:50:42  -4.07  -4.08  -610.202751    2      1      
iter:   4  19:52:36  -3.96  -4.12  -610.204013    3      1      
iter:   5  19:54:34  -3.91  -3.99  -610.201688    3      1      
iter:   6  19:56:32  -4.34  -4.33  -610.201844    2      1      
iter:   7  19:58:31  -3.83  -4.34  -610.201998    3      1      
iter:   8  20:00:31  -4.31  -4.21  -610.201994    2      1      
iter:   9  20:02:34  -3.79  -4.18  -610.202632    3      1      
iter:  10  20:04:37  -4.52  -4.13  -610.202530    2      1      
iter:  11  20:06:38  -4.94  -4.21  -610.202435    2      1      
iter:  12  20:08:38  -5.10  -4.23  -610.202400    2      1      
iter:  13  20:10:35  -4.56  -4.23  -610.202020    3      1      
iter:  14  20:12:31  -5.13  -4.34  -610.202127    3      1      
iter:  15  20:14:27  -3.40  -4.27  -610.203301    3      1      
iter:  16  20:16:25  -3.97  -4.14  -610.201859    3      1      
iter:  17  20:18:25  -4.44  -4.53  -610.201829    2      1      
iter:  18  20:20:23  -4.11  -4.63  -610.201746    3      1      
iter:  19  20:22:11  -4.22  -4.90  -610.201840    2      1      
iter:  20  20:23:57  -5.53  -4.93  -610.201758    3      1      
iter:  21  20:25:40  -6.08  -5.04  -610.201828    2      1      
iter:  22  20:27:16  -6.02  -5.22  -610.201810    2      1      
iter:  23  20:28:52  -5.22  -5.31  -610.201821    2      1      
iter:  24  20:30:28  -5.95  -5.12  -610.201827    3      1      
iter:  25  20:32:04  -5.85  -5.39  -610.201828    2      1      
iter:  26  20:33:40  -7.13  -5.35  -610.201817    2      1      
iter:  27  20:35:16  -5.99  -5.50  -610.201813    2      1      
iter:  28  20:36:52  -6.73  -5.44  -610.201818    2      1      
iter:  29  20:38:29  -6.62  -5.71  -610.201814    2      1      
iter:  30  20:40:07  -6.94  -5.88  -610.201822    2      1      
iter:  31  20:41:45  -8.10  -5.93  -610.201817    2      1      

Converged after 31 iterations.

Dipole moment: (-53.287171, -55.641778, 1.091599) |e|*Ang

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

Kinetic:       +655.019378
Potential:     -807.990852
External:        +0.000000
XC:            -487.880526
Entropy (-ST):   -0.387601
Local:          +30.843982
--------------------------
Free energy:   -610.395618
Extrapolated:  -610.201817

Fermi level: -5.52976

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.93151    0.21829
  0   297     -5.51025    0.10031
  0   298     -5.39513    0.04588
  0   299     -5.38502    0.04231

  1   296     -5.95911    0.43846
  1   297     -5.56319    0.25903
  1   298     -5.39683    0.09301
  1   299     -5.38914    0.08748



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25677
  1 Ti    0.00000   -0.04952   -3.65450
  2 Ti    0.00000   -0.00356    2.98548
  3 O    -2.48415    0.00352   -0.94049
  4 O     2.48415    0.00352   -0.94049
  5 O    -0.00000    0.00216    1.45102
  6 O    -0.00000    0.01293   -1.51157
  7 Ti   -0.00000    0.02206    1.96158
  8 Ti   -0.00000    0.00080   -1.44625
  9 O    -0.84879    0.06533    0.17771
 10 O     0.84879    0.06533    0.17771
 11 O     0.00000   -0.01232   -0.83882
 12 O     0.00000   -0.08205    0.11957
 13 Ti   -0.00000    0.45538   -0.00967
 14 Ti   -0.00000    0.05452   -0.60318
 15 O    -0.04005   -0.10383    0.06103
 16 O     0.04005   -0.10383    0.06103
 17 O     0.00000   -0.07223   -1.26052
 18 O    -0.00000    0.03540    0.72762
 19 Ti   -0.00000    0.32398   -0.79747
 20 Ru    0.00000   -1.02467    0.18594
 21 O     0.38919   -0.87322    0.11546
 22 O    -0.38919   -0.87322    0.11546
 23 O    -0.00000    0.27837    0.19476
 24 O     0.00000   -0.01038    2.24670
 25 Ti   -0.00000    0.02291   -3.66986
 26 Ti   -0.00000    0.00542    2.98592
 27 O    -2.48159   -0.00089   -0.93890
 28 O     2.48159   -0.00089   -0.93890
 29 O     0.00000   -0.00941    1.37623
 30 O     0.00000   -0.00864   -1.50630
 31 Ti    0.00000   -0.03625    1.96732
 32 Ti   -0.00000    0.18516   -1.68743
 33 O    -0.90212   -0.01003    0.22912
 34 O     0.90212   -0.01003    0.22912
 35 O     0.00000   -0.00642   -0.72727
 36 O    -0.00000    0.03402    0.23129
 37 Ti    0.00000   -0.43661    0.03248
 38 Ti    0.00000   -0.10470   -0.60854
 39 O    -0.10245    0.09109    0.04594
 40 O     0.10245    0.09109    0.04594
 41 O    -0.00000    0.14548    0.44126
 42 O    -0.00000    0.12725    0.59095
 43 Ti    0.00000   -0.58489   -0.93178
 44 Ti    0.00000   -0.88933   -2.85809
 45 O    -0.22448    2.14445    0.93826
 46 O     0.22448    2.14445    0.93826
 47 O    -0.00000    0.35873    0.92380
 48 O    -0.00000    0.00527    2.24155
 49 Ti   -0.00000    0.02548   -3.62030
 50 Ti    0.00000   -0.00181    2.99103
 51 O    -2.48592   -0.00239   -0.94109
 52 O     2.48592   -0.00239   -0.94109
 53 O    -0.00000    0.01699    1.30095
 54 O    -0.00000    0.00053   -1.51140
 55 Ti   -0.00000    0.01379    1.93964
 56 Ti    0.00000   -0.19300   -1.57548
 57 O    -0.83379   -0.02658    0.12897
 58 O     0.83379   -0.02658    0.12897
 59 O    -0.00000    0.07177   -0.72137
 60 O     0.00000   -0.05182    0.25514
 61 Ti   -0.00000    0.00884   -0.53588
 62 Ti   -0.00000    0.10874   -0.63471
 63 O    -0.00511    0.02376    0.16362
 64 O     0.00511    0.02376    0.16362
 65 O     0.00000   -0.14251    0.61626
 66 O     0.00000   -0.36276    0.66770
 67 Ti   -0.00000    0.37612   -0.94999
 68 Ti   -0.00000    2.53250   -1.11826
 69 O    -0.46106   -1.49935    1.09650
 70 O     0.46106   -1.49935    1.09650
 71 O     0.00000   -0.64377    0.44652
 72 N    -0.00000    0.46583    0.10872
 73 N     0.00000   -0.76693    0.12408
 74 O    -0.00000    0.34947   -0.12365

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.070467   24.557305    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.183633   25.694818    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.159146   26.887492    ( 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  20:46:25  -3.16   +inf  -610.187462    3      1      
iter:   2  20:48:24  -3.71  -3.78  -610.193177    3      1      
iter:   3  20:50:24  -4.03  -3.87  -610.192200    2      1      
iter:   4  20:52:26  -4.29  -4.05  -610.192433    2      1      
iter:   5  20:54:25  -4.55  -4.08  -610.192255    2      1      
iter:   6  20:56:24  -4.06  -4.17  -610.192101    2      1      
iter:   7  20:58:25  -4.51  -4.43  -610.192323    2      1      
iter:   8  21:00:26  -5.28  -4.51  -610.192123    3      1      
iter:   9  21:02:30  -5.33  -4.44  -610.192307    3      1      
iter:  10  21:04:34  -4.89  -4.51  -610.192172    2      1      
iter:  11  21:06:36  -5.58  -4.76  -610.192185    2      1      
iter:  12  21:08:36  -5.08  -4.78  -610.192189    3      1      
iter:  13  21:10:37  -5.72  -4.88  -610.192232    2      1      
iter:  14  21:12:37  -5.46  -4.98  -610.192245    2      1      
iter:  15  21:14:29  -5.29  -5.01  -610.192280    3      1      
iter:  16  21:16:17  -6.11  -4.86  -610.192209    2      1      
iter:  17  21:18:10  -5.13  -4.93  -610.192292    3      1      
iter:  18  21:19:55  -5.78  -5.08  -610.192244    2      1      
iter:  19  21:21:38  -6.12  -5.19  -610.192231    2      1      
iter:  20  21:23:16  -6.87  -5.53  -610.192234    2      1      
iter:  21  21:24:51  -6.55  -5.52  -610.192234    2      1      
iter:  22  21:26:27  -6.19  -5.42  -610.192220    2      1      
iter:  23  21:28:02  -6.97  -5.27  -610.192239    2      1      
iter:  24  21:29:37  -7.51  -5.46  -610.192232    2      1      

Converged after 24 iterations.

Dipole moment: (-53.287148, -55.645078, 1.096315) |e|*Ang

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

Kinetic:       +654.854403
Potential:     -807.858835
External:        +0.000000
XC:            -487.838887
Entropy (-ST):   -0.387569
Local:          +30.844871
--------------------------
Free energy:   -610.386016
Extrapolated:  -610.192232

Fermi level: -5.52530

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92719    0.21830
  0   297     -5.50579    0.10031
  0   298     -5.39065    0.04588
  0   299     -5.38053    0.04230

  1   296     -5.95478    0.43846
  1   297     -5.55870    0.25900
  1   298     -5.39239    0.09303
  1   299     -5.38466    0.08747



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25695
  1 Ti    0.00000   -0.04952   -3.65387
  2 Ti    0.00000   -0.00356    2.98577
  3 O    -2.48421    0.00352   -0.94046
  4 O     2.48421    0.00352   -0.94046
  5 O    -0.00000    0.00217    1.45092
  6 O    -0.00000    0.01292   -1.51160
  7 Ti   -0.00000    0.02207    1.96155
  8 Ti   -0.00000    0.00079   -1.44630
  9 O    -0.84876    0.06534    0.17769
 10 O     0.84876    0.06534    0.17769
 11 O     0.00000   -0.01231   -0.83892
 12 O     0.00000   -0.08205    0.11955
 13 Ti   -0.00000    0.45516   -0.00988
 14 Ti   -0.00000    0.05459   -0.60319
 15 O    -0.03999   -0.10384    0.06096
 16 O     0.03999   -0.10384    0.06096
 17 O     0.00000   -0.07220   -1.26047
 18 O    -0.00000    0.03545    0.72752
 19 Ti   -0.00000    0.32404   -0.79815
 20 Ru    0.00000   -1.02471    0.18687
 21 O     0.38900   -0.87327    0.11497
 22 O    -0.38900   -0.87327    0.11497
 23 O    -0.00000    0.27857    0.19348
 24 O     0.00000   -0.01038    2.24688
 25 Ti   -0.00000    0.02290   -3.66924
 26 Ti   -0.00000    0.00542    2.98620
 27 O    -2.48164   -0.00089   -0.93887
 28 O     2.48164   -0.00089   -0.93887
 29 O     0.00000   -0.00941    1.37614
 30 O     0.00000   -0.00864   -1.50632
 31 Ti    0.00000   -0.03626    1.96730
 32 Ti   -0.00000    0.18515   -1.68747
 33 O    -0.90209   -0.01004    0.22910
 34 O     0.90209   -0.01004    0.22910
 35 O     0.00000   -0.00642   -0.72737
 36 O    -0.00000    0.03400    0.23125
 37 Ti    0.00000   -0.43633    0.03234
 38 Ti    0.00000   -0.10468   -0.60844
 39 O    -0.10241    0.09111    0.04590
 40 O     0.10241    0.09111    0.04590
 41 O    -0.00000    0.14543    0.44129
 42 O    -0.00000    0.12726    0.59093
 43 Ti    0.00000   -0.58514   -0.93289
 44 Ti    0.00000   -0.88932   -2.85961
 45 O    -0.22437    2.14445    0.93768
 46 O     0.22437    2.14445    0.93768
 47 O    -0.00000    0.35891    0.92348
 48 O    -0.00000    0.00527    2.24173
 49 Ti   -0.00000    0.02548   -3.61968
 50 Ti    0.00000   -0.00181    2.99132
 51 O    -2.48597   -0.00239   -0.94106
 52 O     2.48597   -0.00239   -0.94106
 53 O    -0.00000    0.01699    1.30086
 54 O    -0.00000    0.00053   -1.51143
 55 Ti   -0.00000    0.01380    1.93963
 56 Ti    0.00000   -0.19298   -1.57551
 57 O    -0.83375   -0.02657    0.12895
 58 O     0.83375   -0.02657    0.12895
 59 O    -0.00000    0.07177   -0.72145
 60 O     0.00000   -0.05177    0.25514
 61 Ti   -0.00000    0.00883   -0.53585
 62 Ti   -0.00000    0.10865   -0.63468
 63 O    -0.00508    0.02376    0.16361
 64 O     0.00508    0.02376    0.16361
 65 O     0.00000   -0.14251    0.61621
 66 O     0.00000   -0.36277    0.66767
 67 Ti   -0.00000    0.37632   -0.95083
 68 Ti   -0.00000    2.53257   -1.11857
 69 O    -0.46106   -1.49934    1.09624
 70 O     0.46106   -1.49934    1.09624
 71 O     0.00000   -0.64406    0.44580
 72 N    -0.00000    0.57293    0.33673
 73 N     0.00000   -0.89498   -0.19830
 74 O    -0.00000    0.40685   -0.00875

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.065876   24.558322    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.190782   25.691355    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.156019   26.887598    ( 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  21:34:00  -3.08   +inf  -610.183173    3      1      
iter:   2  21:35:59  -3.62  -4.02  -610.182322    3      1      
iter:   3  21:38:00  -3.65  -4.08  -610.183823    3      1      
iter:   4  21:39:59  -3.93  -3.97  -610.180914    3      1      
iter:   5  21:42:03  -3.71  -4.23  -610.181011    3      1      
iter:   6  21:44:01  -3.84  -4.32  -610.181137    2      1      
iter:   7  21:45:59  -3.91  -4.16  -610.180903    3      1      
iter:   8  21:48:01  -4.30  -4.33  -610.181196    2      1      
iter:   9  21:50:07  -4.55  -4.35  -610.181339    2      1      
iter:  10  21:52:12  -4.74  -4.31  -610.181162    2      1      
iter:  11  21:54:17  -4.25  -4.37  -610.181349    3      1      
iter:  12  21:56:20  -5.30  -4.29  -610.181148    3      1      
iter:  13  21:58:27  -4.58  -4.35  -610.181037    3      1      
iter:  14  22:00:32  -5.33  -4.48  -610.181003    2      1      
iter:  15  22:02:38  -4.56  -4.59  -610.181107    3      1      
iter:  16  22:04:41  -4.77  -4.87  -610.181179    2      1      
iter:  17  22:06:47  -4.99  -4.99  -610.181114    2      1      
iter:  18  22:08:49  -5.57  -5.23  -610.181035    2      1      
iter:  19  22:10:37  -5.85  -5.26  -610.181068    2      1      
iter:  20  22:12:25  -6.04  -5.29  -610.181074    2      1      
iter:  21  22:14:14  -6.39  -5.18  -610.181091    2      1      
iter:  22  22:15:58  -6.28  -5.32  -610.181091    2      1      
iter:  23  22:17:42  -7.08  -5.23  -610.181084    2      1      
iter:  24  22:19:22  -7.58  -5.33  -610.181088    2      1      

Converged after 24 iterations.

Dipole moment: (-53.287179, -55.644535, 1.084628) |e|*Ang

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

Kinetic:       +654.952522
Potential:     -807.936209
External:        +0.000000
XC:            -487.848417
Entropy (-ST):   -0.387637
Local:          +30.844834
--------------------------
Free energy:   -610.374906
Extrapolated:  -610.181088

Fermi level: -5.53632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.93785    0.21829
  0   297     -5.51679    0.10030
  0   298     -5.40171    0.04589
  0   299     -5.39156    0.04231

  1   296     -5.96545    0.43844
  1   297     -5.56978    0.25906
  1   298     -5.40335    0.09298
  1   299     -5.39572    0.08750



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25710
  1 Ti    0.00000   -0.04951   -3.65442
  2 Ti    0.00000   -0.00356    2.98529
  3 O    -2.48413    0.00352   -0.94046
  4 O     2.48413    0.00352   -0.94046
  5 O    -0.00000    0.00217    1.45120
  6 O    -0.00000    0.01293   -1.51149
  7 Ti   -0.00000    0.02206    1.96153
  8 Ti   -0.00000    0.00080   -1.44635
  9 O    -0.84876    0.06533    0.17776
 10 O     0.84876    0.06533    0.17776
 11 O     0.00000   -0.01231   -0.83866
 12 O     0.00000   -0.08203    0.11974
 13 Ti   -0.00000    0.45532   -0.00977
 14 Ti   -0.00000    0.05453   -0.60339
 15 O    -0.04008   -0.10381    0.06111
 16 O     0.04008   -0.10381    0.06111
 17 O     0.00000   -0.07220   -1.26103
 18 O    -0.00000    0.03538    0.72792
 19 Ti   -0.00000    0.32308   -0.79732
 20 Ru    0.00000   -1.02522    0.18907
 21 O     0.38936   -0.87340    0.11618
 22 O    -0.38936   -0.87340    0.11618
 23 O    -0.00000    0.27871    0.19540
 24 O     0.00000   -0.01038    2.24704
 25 Ti   -0.00000    0.02290   -3.66979
 26 Ti   -0.00000    0.00542    2.98572
 27 O    -2.48156   -0.00088   -0.93888
 28 O     2.48156   -0.00088   -0.93888
 29 O     0.00000   -0.00942    1.37641
 30 O     0.00000   -0.00864   -1.50621
 31 Ti    0.00000   -0.03625    1.96727
 32 Ti   -0.00000    0.18516   -1.68753
 33 O    -0.90209   -0.01003    0.22917
 34 O     0.90209   -0.01003    0.22917
 35 O     0.00000   -0.00642   -0.72711
 36 O    -0.00000    0.03400    0.23152
 37 Ti    0.00000   -0.43662    0.03229
 38 Ti    0.00000   -0.10466   -0.60869
 39 O    -0.10246    0.09110    0.04602
 40 O     0.10246    0.09110    0.04602
 41 O    -0.00000    0.14550    0.44131
 42 O    -0.00000    0.12713    0.59126
 43 Ti    0.00000   -0.58445   -0.93201
 44 Ti    0.00000   -0.88845   -2.85891
 45 O    -0.22433    2.14444    0.93955
 46 O     0.22433    2.14444    0.93955
 47 O    -0.00000    0.35822    0.92377
 48 O    -0.00000    0.00526    2.24189
 49 Ti   -0.00000    0.02548   -3.62022
 50 Ti    0.00000   -0.00181    2.99083
 51 O    -2.48589   -0.00239   -0.94107
 52 O     2.48589   -0.00239   -0.94107
 53 O    -0.00000    0.01699    1.30114
 54 O    -0.00000    0.00053   -1.51131
 55 Ti   -0.00000    0.01379    1.93960
 56 Ti    0.00000   -0.19300   -1.57558
 57 O    -0.83376   -0.02658    0.12902
 58 O     0.83376   -0.02658    0.12902
 59 O    -0.00000    0.07176   -0.72124
 60 O     0.00000   -0.05178    0.25537
 61 Ti   -0.00000    0.00892   -0.53593
 62 Ti   -0.00000    0.10871   -0.63479
 63 O    -0.00510    0.02375    0.16373
 64 O     0.00510    0.02375    0.16373
 65 O     0.00000   -0.14254    0.61652
 66 O     0.00000   -0.36267    0.66794
 67 Ti   -0.00000    0.37656   -0.94988
 68 Ti   -0.00000    2.53225   -1.11795
 69 O    -0.46115   -1.49915    1.09682
 70 O     0.46115   -1.49915    1.09682
 71 O     0.00000   -0.64356    0.44579
 72 N    -0.00000    0.63040   -0.05240
 73 N     0.00000   -1.01327    0.43738
 74 O    -0.00000    0.47195   -0.24118

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                                  
          OTi   N 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    1.061348   24.557175    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.197824   25.691293    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.153141   26.886467    ( 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  -3.17   +inf  -610.163140    3      1      
iter:   2  22:38:02  -3.71  -3.67  -610.171080    3      1      
iter:   3  22:40:04  -4.05  -3.75  -610.169028    2      1      
iter:   4  22:42:05  -4.30  -4.01  -610.169265    2      1      
iter:   5  22:44:03  -4.40  -4.06  -610.168959    3      1      
iter:   6  22:46:02  -4.13  -4.29  -610.168892    2      1      
iter:   7  22:48:00  -4.64  -4.40  -610.169021    2      1      
iter:   8  22:49:59  -5.09  -4.51  -610.168776    3      1      
iter:   9  22:52:00  -4.97  -4.44  -610.168998    3      1      
iter:  10  22:54:01  -5.58  -4.61  -610.168940    2      1      
iter:  11  22:56:04  -5.87  -4.71  -610.168983    2      1      
iter:  12  22:58:09  -5.67  -4.71  -610.168992    2      1      
iter:  13  23:00:13  -6.45  -4.97  -610.168965    2      1      
iter:  14  23:02:14  -6.04  -4.97  -610.168993    2      1      
iter:  15  23:04:14  -6.90  -4.97  -610.169007    2      1      
iter:  16  23:06:16  -6.48  -5.11  -610.168999    2      1      
iter:  17  23:08:18  -6.82  -5.32  -610.168986    2      1      
iter:  18  23:10:13  -7.14  -5.40  -610.169000    2      1      
iter:  19  23:12:00  -7.65  -5.46  -610.168994    2      1      

Converged after 19 iterations.

Dipole moment: (-53.287156, -55.647793, 1.087843) |e|*Ang

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

Kinetic:       +654.763361
Potential:     -807.787584
External:        +0.000000
XC:            -487.797404
Entropy (-ST):   -0.387652
Local:          +30.846458
--------------------------
Free energy:   -610.362820
Extrapolated:  -610.168994

Fermi level: -5.53341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.93499    0.21829
  0   297     -5.51390    0.10031
  0   298     -5.39873    0.04587
  0   299     -5.38871    0.04233

  1   296     -5.96258    0.43845
  1   297     -5.56685    0.25904
  1   298     -5.40055    0.09306
  1   299     -5.39274    0.08745



Forces in eV/Ang:
  0 O    -0.00000    0.00618    2.25696
  1 Ti    0.00000   -0.04952   -3.65438
  2 Ti    0.00000   -0.00356    2.98542
  3 O    -2.48415    0.00352   -0.94022
  4 O     2.48415    0.00352   -0.94022
  5 O    -0.00000    0.00216    1.45122
  6 O    -0.00000    0.01292   -1.51152
  7 Ti   -0.00000    0.02204    1.96158
  8 Ti   -0.00000    0.00081   -1.44609
  9 O    -0.84876    0.06533    0.17774
 10 O     0.84876    0.06533    0.17774
 11 O     0.00000   -0.01231   -0.83894
 12 O     0.00000   -0.08202    0.11952
 13 Ti   -0.00000    0.45537   -0.00979
 14 Ti   -0.00000    0.05454   -0.60353
 15 O    -0.03995   -0.10381    0.06095
 16 O     0.03995   -0.10381    0.06095
 17 O     0.00000   -0.07230   -1.26054
 18 O    -0.00000    0.03550    0.72725
 19 Ti   -0.00000    0.32340   -0.79747
 20 Ru    0.00000   -1.02520    0.18645
 21 O     0.38901   -0.87319    0.11473
 22 O    -0.38901   -0.87319    0.11473
 23 O    -0.00000    0.27880    0.19432
 24 O     0.00000   -0.01038    2.24689
 25 Ti   -0.00000    0.02291   -3.66975
 26 Ti   -0.00000    0.00542    2.98586
 27 O    -2.48159   -0.00089   -0.93863
 28 O     2.48159   -0.00089   -0.93863
 29 O     0.00000   -0.00941    1.37643
 30 O     0.00000   -0.00864   -1.50624
 31 Ti    0.00000   -0.03622    1.96733
 32 Ti   -0.00000    0.18517   -1.68725
 33 O    -0.90210   -0.01004    0.22915
 34 O     0.90210   -0.01004    0.22915
 35 O     0.00000   -0.00643   -0.72736
 36 O    -0.00000    0.03404    0.23117
 37 Ti    0.00000   -0.43669    0.03223
 38 Ti    0.00000   -0.10469   -0.60891
 39 O    -0.10237    0.09110    0.04588
 40 O     0.10237    0.09110    0.04588
 41 O    -0.00000    0.14541    0.44093
 42 O    -0.00000    0.12718    0.59063
 43 Ti    0.00000   -0.58496   -0.93251
 44 Ti    0.00000   -0.88833   -2.85920
 45 O    -0.22447    2.14445    0.93813
 46 O     0.22447    2.14445    0.93813
 47 O    -0.00000    0.35836    0.92321
 48 O    -0.00000    0.00528    2.24174
 49 Ti   -0.00000    0.02548   -3.62018
 50 Ti    0.00000   -0.00181    2.99097
 51 O    -2.48592   -0.00239   -0.94082
 52 O     2.48592   -0.00239   -0.94082
 53 O    -0.00000    0.01699    1.30116
 54 O    -0.00000    0.00053   -1.51135
 55 Ti   -0.00000    0.01378    1.93967
 56 Ti    0.00000   -0.19302   -1.57531
 57 O    -0.83377   -0.02657    0.12901
 58 O     0.83377   -0.02657    0.12901
 59 O    -0.00000    0.07177   -0.72148
 60 O     0.00000   -0.05185    0.25507
 61 Ti   -0.00000    0.00902   -0.53620
 62 Ti   -0.00000    0.10871   -0.63500
 63 O    -0.00506    0.02374    0.16355
 64 O     0.00506    0.02374    0.16355
 65 O     0.00000   -0.14249    0.61604
 66 O     0.00000   -0.36276    0.66726
 67 Ti   -0.00000    0.37690   -0.95011
 68 Ti   -0.00000    2.53220   -1.11840
 69 O    -0.46116   -1.49942    1.09585
 70 O     0.46116   -1.49942    1.09585
 71 O     0.00000   -0.64390    0.44503
 72 N    -0.00000    0.70707    0.17549
 73 N     0.00000   -1.21515    0.13084
 74 O    -0.00000    0.53110   -0.15358

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                                  
          OTi   N 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    1.057188   24.557445    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.203519   25.689081    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.150176   26.886075    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:21:26  -3.31   +inf  -610.155922    3      1      
iter:   2  23:23:29  -3.87  -4.25  -610.156555    2      1      
iter:   3  23:25:31  -4.05  -4.28  -610.156852    3      1      
iter:   4  23:27:36  -4.04  -4.13  -610.157175    3      1      
iter:   5  23:29:41  -4.75  -4.32  -610.156610    2      1      
iter:   6  23:31:48  -5.00  -4.51  -610.156640    2      1      
iter:   7  23:33:49  -4.45  -4.46  -610.156585    3      1      
iter:   8  23:35:54  -5.05  -4.62  -610.156515    2      1      
iter:   9  23:38:00  -5.43  -4.54  -610.156489    2      1      
iter:  10  23:40:03  -6.05  -4.48  -610.156574    2      1      
iter:  11  23:42:06  -5.20  -4.64  -610.156637    3      1      
iter:  12  23:44:03  -6.18  -5.05  -610.156670    2      1      
iter:  13  23:46:05  -6.28  -5.07  -610.156651    2      1      
iter:  14  23:48:04  -6.90  -5.07  -610.156606    2      1      
iter:  15  23:50:02  -6.70  -5.10  -610.156692    1      1      
iter:  16  23:52:05  -5.98  -5.14  -610.156665    2      1      
iter:  17  23:54:07  -6.84  -5.32  -610.156662    2      1      
iter:  18  23:56:02  -6.92  -5.34  -610.156661    2      1      
iter:  19  23:57:45  -6.79  -5.38  -610.156648    2      1      
iter:  20  23:59:29  -6.91  -5.48  -610.156660    2      1      
iter:  21  00:01:14  -6.31  -5.59  -610.156655    2      1      
iter:  22  00:02:58  -7.06  -5.56  -610.156658    2      1      
iter:  23  00:04:41  -6.97  -5.92  -610.156653    2      1      
iter:  24  00:06:16  -7.84  -6.03  -610.156655    2      1      

Converged after 24 iterations.

Dipole moment: (-53.287176, -55.650598, 1.081886) |e|*Ang

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

Kinetic:       +654.757844
Potential:     -807.780468
External:        +0.000000
XC:            -487.786769
Entropy (-ST):   -0.387718
Local:          +30.846597
--------------------------
Free energy:   -610.350514
Extrapolated:  -610.156655

Fermi level: -5.53916

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.94046    0.21828
  0   297     -5.51964    0.10030
  0   298     -5.40452    0.04588
  0   299     -5.39449    0.04233

  1   296     -5.96806    0.43843
  1   297     -5.57264    0.25907
  1   298     -5.40627    0.09304
  1   299     -5.39853    0.08747



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25703
  1 Ti    0.00000   -0.04951   -3.65445
  2 Ti    0.00000   -0.00356    2.98512
  3 O    -2.48412    0.00351   -0.94040
  4 O     2.48412    0.00351   -0.94040
  5 O    -0.00000    0.00216    1.45125
  6 O    -0.00000    0.01292   -1.51140
  7 Ti   -0.00000    0.02206    1.96142
  8 Ti   -0.00000    0.00080   -1.44643
  9 O    -0.84879    0.06533    0.17779
 10 O     0.84879    0.06533    0.17779
 11 O     0.00000   -0.01231   -0.83867
 12 O     0.00000   -0.08205    0.11973
 13 Ti   -0.00000    0.45529   -0.00996
 14 Ti   -0.00000    0.05452   -0.60369
 15 O    -0.04003   -0.10381    0.06104
 16 O     0.04003   -0.10381    0.06104
 17 O     0.00000   -0.07234   -1.26049
 18 O    -0.00000    0.03548    0.72776
 19 Ti   -0.00000    0.32267   -0.79772
 20 Ru    0.00000   -1.02538    0.18637
 21 O     0.38930   -0.87333    0.11517
 22 O    -0.38930   -0.87333    0.11517
 23 O    -0.00000    0.27894    0.19534
 24 O     0.00000   -0.01038    2.24695
 25 Ti   -0.00000    0.02290   -3.66981
 26 Ti   -0.00000    0.00542    2.98556
 27 O    -2.48155   -0.00088   -0.93881
 28 O     2.48155   -0.00088   -0.93881
 29 O     0.00000   -0.00941    1.37647
 30 O     0.00000   -0.00864   -1.50613
 31 Ti    0.00000   -0.03625    1.96716
 32 Ti   -0.00000    0.18516   -1.68761
 33 O    -0.90212   -0.01003    0.22920
 34 O     0.90212   -0.01003    0.22920
 35 O     0.00000   -0.00642   -0.72710
 36 O    -0.00000    0.03399    0.23147
 37 Ti    0.00000   -0.43656    0.03210
 38 Ti    0.00000   -0.10465   -0.60899
 39 O    -0.10244    0.09108    0.04598
 40 O     0.10244    0.09108    0.04598
 41 O    -0.00000    0.14543    0.44124
 42 O    -0.00000    0.12706    0.59112
 43 Ti    0.00000   -0.58438   -0.93266
 44 Ti    0.00000   -0.88721   -2.85971
 45 O    -0.22437    2.14449    0.93924
 46 O     0.22437    2.14449    0.93924
 47 O    -0.00000    0.35804    0.92384
 48 O    -0.00000    0.00527    2.24180
 49 Ti   -0.00000    0.02548   -3.62025
 50 Ti    0.00000   -0.00181    2.99067
 51 O    -2.48588   -0.00239   -0.94100
 52 O     2.48588   -0.00239   -0.94100
 53 O    -0.00000    0.01699    1.30119
 54 O    -0.00000    0.00052   -1.51124
 55 Ti   -0.00000    0.01380    1.93948
 56 Ti    0.00000   -0.19299   -1.57566
 57 O    -0.83378   -0.02658    0.12904
 58 O     0.83378   -0.02658    0.12904
 59 O    -0.00000    0.07177   -0.72121
 60 O     0.00000   -0.05177    0.25533
 61 Ti   -0.00000    0.00890   -0.53618
 62 Ti   -0.00000    0.10870   -0.63505
 63 O    -0.00510    0.02375    0.16364
 64 O     0.00510    0.02375    0.16364
 65 O     0.00000   -0.14249    0.61635
 66 O     0.00000   -0.36269    0.66768
 67 Ti   -0.00000    0.37696   -0.94969
 68 Ti   -0.00000    2.53203   -1.11833
 69 O    -0.46118   -1.49934    1.09653
 70 O     0.46118   -1.49934    1.09653
 71 O     0.00000   -0.64358    0.44538
 72 N    -0.00000    0.72820   -0.00168
 73 N     0.00000   -1.30586    0.38566
 74 O    -0.00000    0.58894   -0.27663

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                                  
          OTi   N 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    1.053094   24.556808    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.208720   25.687593    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.147233   26.885223    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:10:57  -3.42   +inf  -610.141097    3      1      
iter:   2  00:13:02  -3.97  -3.96  -610.144818    3      1      
iter:   3  00:15:09  -4.33  -4.04  -610.144135    2      1      
iter:   4  00:17:14  -4.61  -4.25  -610.144347    2      1      
iter:   5  00:19:16  -4.78  -4.30  -610.144259    3      1      
iter:   6  00:21:16  -4.78  -4.49  -610.144499    3      1      
iter:   7  00:23:19  -5.25  -4.51  -610.144618    2      1      
iter:   8  00:25:23  -5.55  -4.65  -610.144579    2      1      
iter:   9  00:27:26  -5.96  -4.70  -610.144439    2      1      
iter:  10  00:29:27  -6.12  -4.85  -610.144526    2      1      
iter:  11  00:31:25  -6.39  -4.94  -610.144579    2      1      
iter:  12  00:33:25  -7.02  -4.98  -610.144539    2      1      
iter:  13  00:35:24  -6.96  -5.12  -610.144502    2      1      
iter:  14  00:37:25  -7.16  -5.34  -610.144499    2      1      
iter:  15  00:39:24  -7.50  -5.38  -610.144509    2      1      

Converged after 15 iterations.

Dipole moment: (-53.287183, -55.654613, 1.079029) |e|*Ang

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

Kinetic:       +654.676345
Potential:     -807.717298
External:        +0.000000
XC:            -487.756639
Entropy (-ST):   -0.387711
Local:          +30.846938
--------------------------
Free energy:   -610.338364
Extrapolated:  -610.144509

Fermi level: -5.54180

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.94313    0.21828
  0   297     -5.52227    0.10029
  0   298     -5.40714    0.04587
  0   299     -5.39714    0.04234

  1   296     -5.97073    0.43843
  1   297     -5.57527    0.25907
  1   298     -5.40892    0.09305
  1   299     -5.40115    0.08746



Forces in eV/Ang:
  0 O    -0.00000    0.00618    2.25728
  1 Ti    0.00000   -0.04952   -3.65421
  2 Ti    0.00000   -0.00356    2.98522
  3 O    -2.48419    0.00351   -0.94017
  4 O     2.48419    0.00351   -0.94017
  5 O    -0.00000    0.00217    1.45150
  6 O    -0.00000    0.01293   -1.51134
  7 Ti   -0.00000    0.02207    1.96157
  8 Ti   -0.00000    0.00079   -1.44638
  9 O    -0.84880    0.06533    0.17783
 10 O     0.84880    0.06533    0.17783
 11 O     0.00000   -0.01231   -0.83879
 12 O     0.00000   -0.08206    0.11966
 13 Ti   -0.00000    0.45544   -0.00993
 14 Ti   -0.00000    0.05452   -0.60380
 15 O    -0.03990   -0.10378    0.06092
 16 O     0.03990   -0.10378    0.06092
 17 O     0.00000   -0.07231   -1.26045
 18 O    -0.00000    0.03551    0.72733
 19 Ti   -0.00000    0.32237   -0.79826
 20 Ru    0.00000   -1.02559    0.18721
 21 O     0.38913   -0.87328    0.11421
 22 O    -0.38913   -0.87328    0.11421
 23 O    -0.00000    0.27901    0.19524
 24 O     0.00000   -0.01038    2.24720
 25 Ti   -0.00000    0.02290   -3.66957
 26 Ti   -0.00000    0.00542    2.98565
 27 O    -2.48163   -0.00088   -0.93858
 28 O     2.48163   -0.00088   -0.93858
 29 O     0.00000   -0.00941    1.37673
 30 O     0.00000   -0.00864   -1.50606
 31 Ti    0.00000   -0.03627    1.96729
 32 Ti   -0.00000    0.18513   -1.68761
 33 O    -0.90212   -0.01003    0.22923
 34 O     0.90212   -0.01003    0.22923
 35 O     0.00000   -0.00644   -0.72725
 36 O    -0.00000    0.03398    0.23142
 37 Ti    0.00000   -0.43666    0.03216
 38 Ti    0.00000   -0.10472   -0.60908
 39 O    -0.10230    0.09107    0.04587
 40 O     0.10230    0.09107    0.04587
 41 O    -0.00000    0.14538    0.44113
 42 O    -0.00000    0.12700    0.59079
 43 Ti    0.00000   -0.58412   -0.93348
 44 Ti    0.00000   -0.88741   -2.85966
 45 O    -0.22467    2.14464    0.93842
 46 O     0.22467    2.14464    0.93842
 47 O    -0.00000    0.35786    0.92294
 48 O    -0.00000    0.00527    2.24205
 49 Ti   -0.00000    0.02548   -3.62002
 50 Ti    0.00000   -0.00181    2.99076
 51 O    -2.48595   -0.00239   -0.94077
 52 O     2.48595   -0.00239   -0.94077
 53 O    -0.00000    0.01699    1.30143
 54 O    -0.00000    0.00052   -1.51117
 55 Ti   -0.00000    0.01379    1.93958
 56 Ti    0.00000   -0.19295   -1.57565
 57 O    -0.83378   -0.02658    0.12906
 58 O     0.83378   -0.02658    0.12906
 59 O    -0.00000    0.07178   -0.72136
 60 O     0.00000   -0.05174    0.25526
 61 Ti   -0.00000    0.00888   -0.53620
 62 Ti   -0.00000    0.10876   -0.63513
 63 O    -0.00498    0.02374    0.16352
 64 O     0.00498    0.02374    0.16352
 65 O     0.00000   -0.14247    0.61621
 66 O     0.00000   -0.36270    0.66724
 67 Ti   -0.00000    0.37705   -0.95052
 68 Ti   -0.00000    2.53178   -1.11914
 69 O    -0.46134   -1.49961    1.09535
 70 O     0.46134   -1.49961    1.09535
 71 O     0.00000   -0.64349    0.44454
 72 N    -0.00000    0.77586    0.00043
 73 N     0.00000   -1.40695    0.39225
 74 O    -0.00000    0.63009   -0.33442

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                                  
          OTi   N 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    1.049365   24.556291    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.213409   25.685626    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.144154   26.884031    ( 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  00:50:26  -3.48   +inf  -610.130308    2      1      
iter:   2  00:52:32  -4.04  -4.17  -610.132350    3      1      
iter:   3  00:54:37  -4.40  -4.26  -610.132203    2      1      
iter:   4  00:56:41  -4.69  -4.39  -610.132327    2      1      
iter:   5  00:58:43  -4.97  -4.42  -610.132319    2      1      
iter:   6  01:00:48  -4.94  -4.42  -610.132601    3      1      
iter:   7  01:02:48  -5.23  -4.29  -610.132614    2      1      
iter:   8  01:04:49  -5.62  -4.26  -610.132500    2      1      
iter:   9  01:06:53  -5.93  -4.27  -610.132429    2      1      
iter:  10  01:08:57  -5.66  -4.41  -610.132874    3      1      
iter:  11  01:10:59  -5.85  -4.50  -610.132671    2      1      
iter:  12  01:13:00  -6.08  -4.63  -610.132485    2      1      
iter:  13  01:15:00  -6.08  -4.75  -610.132371    3      1      
iter:  14  01:17:02  -6.41  -4.99  -610.132475    2      1      
iter:  15  01:18:53  -6.82  -5.08  -610.132501    2      1      
iter:  16  01:20:47  -7.03  -5.31  -610.132511    2      1      
iter:  17  01:22:38  -7.48  -5.38  -610.132479    2      1      

Converged after 17 iterations.

Dipole moment: (-53.287206, -55.659260, 1.076174) |e|*Ang

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

Kinetic:       +654.631948
Potential:     -807.677422
External:        +0.000000
XC:            -487.739590
Entropy (-ST):   -0.387798
Local:          +30.846484
--------------------------
Free energy:   -610.326378
Extrapolated:  -610.132479

Fermi level: -5.54476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.94580    0.21827
  0   297     -5.52522    0.10029
  0   298     -5.41009    0.04587
  0   299     -5.40015    0.04236

  1   296     -5.97339    0.43841
  1   297     -5.57825    0.25910
  1   298     -5.41191    0.09307
  1   299     -5.40410    0.08746



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25709
  1 Ti    0.00000   -0.04951   -3.65481
  2 Ti    0.00000   -0.00356    2.98458
  3 O    -2.48414    0.00351   -0.94041
  4 O     2.48414    0.00351   -0.94041
  5 O    -0.00000    0.00217    1.45140
  6 O    -0.00000    0.01293   -1.51122
  7 Ti   -0.00000    0.02209    1.96126
  8 Ti   -0.00000    0.00080   -1.44676
  9 O    -0.84875    0.06534    0.17781
 10 O     0.84875    0.06534    0.17781
 11 O     0.00000   -0.01231   -0.83854
 12 O     0.00000   -0.08204    0.11987
 13 Ti   -0.00000    0.45532   -0.00996
 14 Ti   -0.00000    0.05451   -0.60356
 15 O    -0.03995   -0.10373    0.06106
 16 O     0.03995   -0.10373    0.06106
 17 O     0.00000   -0.07238   -1.26074
 18 O    -0.00000    0.03557    0.72788
 19 Ti   -0.00000    0.32206   -0.79741
 20 Ru    0.00000   -1.02577    0.18801
 21 O     0.38916   -0.87306    0.11518
 22 O    -0.38916   -0.87306    0.11518
 23 O    -0.00000    0.27926    0.19664
 24 O     0.00000   -0.01038    2.24702
 25 Ti   -0.00000    0.02289   -3.67018
 26 Ti   -0.00000    0.00542    2.98501
 27 O    -2.48157   -0.00088   -0.93882
 28 O     2.48157   -0.00088   -0.93882
 29 O     0.00000   -0.00941    1.37663
 30 O     0.00000   -0.00864   -1.50594
 31 Ti    0.00000   -0.03629    1.96699
 32 Ti   -0.00000    0.18512   -1.68802
 33 O    -0.90208   -0.01003    0.22922
 34 O     0.90208   -0.01003    0.22922
 35 O     0.00000   -0.00643   -0.72702
 36 O    -0.00000    0.03394    0.23152
 37 Ti    0.00000   -0.43652    0.03219
 38 Ti    0.00000   -0.10468   -0.60885
 39 O    -0.10234    0.09102    0.04601
 40 O     0.10234    0.09102    0.04601
 41 O    -0.00000    0.14536    0.44125
 42 O    -0.00000    0.12693    0.59132
 43 Ti    0.00000   -0.58417   -0.93242
 44 Ti    0.00000   -0.88699   -2.85893
 45 O    -0.22477    2.14430    0.94006
 46 O     0.22477    2.14430    0.94006
 47 O    -0.00000    0.35751    0.92399
 48 O    -0.00000    0.00526    2.24187
 49 Ti   -0.00000    0.02548   -3.62063
 50 Ti    0.00000   -0.00181    2.99012
 51 O    -2.48590   -0.00239   -0.94101
 52 O     2.48590   -0.00239   -0.94101
 53 O    -0.00000    0.01699    1.30135
 54 O    -0.00000    0.00053   -1.51105
 55 Ti   -0.00000    0.01381    1.93929
 56 Ti    0.00000   -0.19296   -1.57604
 57 O    -0.83374   -0.02658    0.12905
 58 O     0.83374   -0.02658    0.12905
 59 O    -0.00000    0.07178   -0.72113
 60 O     0.00000   -0.05170    0.25541
 61 Ti   -0.00000    0.00884   -0.53608
 62 Ti   -0.00000    0.10876   -0.63485
 63 O    -0.00502    0.02374    0.16366
 64 O     0.00502    0.02374    0.16366
 65 O     0.00000   -0.14243    0.61641
 66 O     0.00000   -0.36258    0.66777
 67 Ti   -0.00000    0.37720   -0.94946
 68 Ti   -0.00000    2.53195   -1.11856
 69 O    -0.46125   -1.49940    1.09614
 70 O     0.46125   -1.49940    1.09614
 71 O     0.00000   -0.64331    0.44523
 72 N    -0.00000    0.79884   -0.05359
 73 N     0.00000   -1.44951    0.51973
 74 O    -0.00000    0.66692   -0.40933

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                                  
          OTi   N 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    1.045905   24.555787    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.218013   25.684008    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.140987   26.882596    ( 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  01:30:16  -3.51   +inf  -610.118748    2      1      
iter:   2  01:32:18  -4.07  -4.24  -610.119837    3      1      
iter:   3  01:34:20  -4.42  -4.36  -610.120088    2      1      
iter:   4  01:36:20  -4.71  -4.40  -610.120046    2      1      
iter:   5  01:38:15  -4.96  -4.42  -610.120074    2      1      
iter:   6  01:40:12  -5.10  -4.45  -610.120263    2      1      
iter:   7  01:42:11  -4.98  -4.43  -610.120322    3      1      
iter:   8  01:44:09  -5.55  -4.64  -610.120221    2      1      
iter:   9  01:46:05  -5.96  -4.88  -610.120233    2      1      
iter:  10  01:48:01  -5.79  -4.93  -610.120244    2      1      
iter:  11  01:50:01  -6.21  -4.90  -610.120270    2      1      
iter:  12  01:52:00  -6.67  -5.13  -610.120219    2      1      
iter:  13  01:53:57  -6.89  -5.24  -610.120243    1      1      
iter:  14  01:55:57  -7.28  -5.26  -610.120251    2      1      
iter:  15  01:57:57  -7.56  -5.43  -610.120248    2      1      

Converged after 15 iterations.

Dipole moment: (-53.287185, -55.663767, 1.074157) |e|*Ang

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

Kinetic:       +654.616338
Potential:     -807.663468
External:        +0.000000
XC:            -487.725807
Entropy (-ST):   -0.387789
Local:          +30.846585
--------------------------
Free energy:   -610.314142
Extrapolated:  -610.120248

Fermi level: -5.54665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.94765    0.21826
  0   297     -5.52712    0.10029
  0   298     -5.41200    0.04588
  0   299     -5.40203    0.04235

  1   296     -5.97524    0.43841
  1   297     -5.58017    0.25912
  1   298     -5.41376    0.09304
  1   299     -5.40602    0.08747



Forces in eV/Ang:
  0 O    -0.00000    0.00618    2.25718
  1 Ti    0.00000   -0.04951   -3.65447
  2 Ti    0.00000   -0.00356    2.98479
  3 O    -2.48405    0.00351   -0.94016
  4 O     2.48405    0.00351   -0.94016
  5 O    -0.00000    0.00217    1.45151
  6 O    -0.00000    0.01293   -1.51125
  7 Ti   -0.00000    0.02205    1.96126
  8 Ti   -0.00000    0.00079   -1.44651
  9 O    -0.84884    0.06533    0.17779
 10 O     0.84884    0.06533    0.17779
 11 O     0.00000   -0.01231   -0.83867
 12 O     0.00000   -0.08204    0.11972
 13 Ti   -0.00000    0.45530   -0.01014
 14 Ti   -0.00000    0.05450   -0.60410
 15 O    -0.04001   -0.10380    0.06093
 16 O     0.04001   -0.10380    0.06093
 17 O     0.00000   -0.07241   -1.26109
 18 O    -0.00000    0.03552    0.72733
 19 Ti   -0.00000    0.32187   -0.79768
 20 Ru    0.00000   -1.02596    0.18840
 21 O     0.38942   -0.87342    0.11442
 22 O    -0.38942   -0.87342    0.11442
 23 O    -0.00000    0.27937    0.19615
 24 O     0.00000   -0.01038    2.24710
 25 Ti   -0.00000    0.02290   -3.66983
 26 Ti   -0.00000    0.00542    2.98523
 27 O    -2.48148   -0.00088   -0.93857
 28 O     2.48148   -0.00088   -0.93857
 29 O     0.00000   -0.00941    1.37673
 30 O     0.00000   -0.00864   -1.50597
 31 Ti    0.00000   -0.03625    1.96699
 32 Ti   -0.00000    0.18517   -1.68768
 33 O    -0.90216   -0.01003    0.22920
 34 O     0.90216   -0.01003    0.22920
 35 O     0.00000   -0.00643   -0.72709
 36 O    -0.00000    0.03399    0.23147
 37 Ti    0.00000   -0.43654    0.03188
 38 Ti    0.00000   -0.10463   -0.60939
 39 O    -0.10243    0.09109    0.04584
 40 O     0.10243    0.09109    0.04584
 41 O    -0.00000    0.14540    0.44111
 42 O    -0.00000    0.12703    0.59074
 43 Ti    0.00000   -0.58399   -0.93269
 44 Ti    0.00000   -0.88641   -2.85849
 45 O    -0.22452    2.14454    0.93978
 46 O     0.22452    2.14454    0.93978
 47 O    -0.00000    0.35740    0.92372
 48 O    -0.00000    0.00527    2.24195
 49 Ti   -0.00000    0.02548   -3.62026
 50 Ti    0.00000   -0.00181    2.99034
 51 O    -2.48581   -0.00239   -0.94076
 52 O     2.48581   -0.00239   -0.94076
 53 O    -0.00000    0.01699    1.30144
 54 O    -0.00000    0.00052   -1.51108
 55 Ti   -0.00000    0.01380    1.93933
 56 Ti    0.00000   -0.19300   -1.57572
 57 O    -0.83383   -0.02658    0.12905
 58 O     0.83383   -0.02658    0.12905
 59 O    -0.00000    0.07177   -0.72123
 60 O     0.00000   -0.05179    0.25535
 61 Ti   -0.00000    0.00891   -0.53634
 62 Ti   -0.00000    0.10869   -0.63535
 63 O    -0.00509    0.02374    0.16353
 64 O     0.00509    0.02374    0.16353
 65 O     0.00000   -0.14250    0.61610
 66 O     0.00000   -0.36272    0.66715
 67 Ti   -0.00000    0.37742   -0.94943
 68 Ti   -0.00000    2.53165   -1.11853
 69 O    -0.46128   -1.49942    1.09605
 70 O     0.46128   -1.49942    1.09605
 71 O     0.00000   -0.64336    0.44466
 72 N    -0.00000    0.85687   -0.06874
 73 N     0.00000   -1.53847    0.59710
 74 O    -0.00000    0.70373   -0.44190

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                                  
          OTi   N 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    1.042984   24.555586    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.221905   25.682420    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.137888   26.881080    ( 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  02:10:40  -3.63   +inf  -610.108285    3      1      
iter:   2  02:12:34  -4.21  -4.48  -610.108923    2      1      
iter:   3  02:14:31  -4.56  -4.49  -610.108850    2      1      
iter:   4  02:16:26  -4.84  -4.60  -610.108808    2      1      
iter:   5  02:18:22  -4.85  -4.55  -610.109007    2      1      
iter:   6  02:20:20  -5.37  -4.94  -610.108919    2      1      
iter:   7  02:22:19  -5.31  -4.97  -610.109015    2      1      
iter:   8  02:24:15  -5.88  -4.81  -610.108855    2      1      
iter:   9  02:26:16  -6.34  -5.12  -610.108884    2      1      
iter:  10  02:28:16  -6.57  -5.14  -610.108937    2      1      
iter:  11  02:30:17  -5.87  -5.12  -610.108898    2      1      
iter:  12  02:32:18  -6.63  -5.15  -610.108850    2      1      
iter:  13  02:34:18  -5.89  -5.23  -610.108930    2      1      
iter:  14  02:36:18  -6.29  -5.03  -610.108915    2      1      
iter:  15  02:38:16  -7.00  -4.98  -610.108913    2      1      
iter:  16  02:40:17  -6.93  -5.04  -610.108911    2      1      
iter:  17  02:42:17  -6.30  -5.12  -610.108868    2      1      
iter:  18  02:44:10  -6.69  -5.28  -610.108864    2      1      
iter:  19  02:45:50  -6.88  -5.34  -610.108859    2      1      
iter:  20  02:47:28  -6.83  -5.33  -610.108872    2      1      
iter:  21  02:49:07  -7.19  -5.54  -610.108861    2      1      
iter:  22  02:50:46  -7.03  -5.58  -610.108874    2      1      
iter:  23  02:52:23  -7.80  -5.85  -610.108866    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287187, -55.668047, 1.072318) |e|*Ang

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

Kinetic:       +654.642435
Potential:     -807.677151
External:        +0.000000
XC:            -487.726329
Entropy (-ST):   -0.387835
Local:          +30.846096
--------------------------
Free energy:   -610.302783
Extrapolated:  -610.108866

Fermi level: -5.54844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.94930    0.21826
  0   297     -5.52889    0.10029
  0   298     -5.41378    0.04587
  0   299     -5.40385    0.04236

  1   296     -5.97690    0.43840
  1   297     -5.58195    0.25912
  1   298     -5.41559    0.09307
  1   299     -5.40780    0.08747



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25713
  1 Ti    0.00000   -0.04950   -3.65482
  2 Ti    0.00000   -0.00356    2.98458
  3 O    -2.48410    0.00351   -0.94037
  4 O     2.48410    0.00351   -0.94037
  5 O    -0.00000    0.00217    1.45137
  6 O    -0.00000    0.01293   -1.51120
  7 Ti   -0.00000    0.02208    1.96113
  8 Ti   -0.00000    0.00082   -1.44672
  9 O    -0.84876    0.06534    0.17779
 10 O     0.84876    0.06534    0.17779
 11 O     0.00000   -0.01229   -0.83851
 12 O     0.00000   -0.08200    0.11986
 13 Ti   -0.00000    0.45527   -0.01010
 14 Ti   -0.00000    0.05454   -0.60388
 15 O    -0.04007   -0.10374    0.06110
 16 O     0.04007   -0.10374    0.06110
 17 O     0.00000   -0.07239   -1.26048
 18 O    -0.00000    0.03564    0.72806
 19 Ti   -0.00000    0.32155   -0.79770
 20 Ru    0.00000   -1.02635    0.18670
 21 O     0.38935   -0.87348    0.11476
 22 O    -0.38935   -0.87348    0.11476
 23 O    -0.00000    0.27931    0.19604
 24 O     0.00000   -0.01038    2.24706
 25 Ti   -0.00000    0.02289   -3.67018
 26 Ti   -0.00000    0.00541    2.98501
 27 O    -2.48153   -0.00088   -0.93878
 28 O     2.48153   -0.00088   -0.93878
 29 O     0.00000   -0.00942    1.37658
 30 O     0.00000   -0.00865   -1.50592
 31 Ti    0.00000   -0.03626    1.96688
 32 Ti   -0.00000    0.18513   -1.68792
 33 O    -0.90209   -0.01003    0.22922
 34 O     0.90209   -0.01003    0.22922
 35 O     0.00000   -0.00644   -0.72693
 36 O    -0.00000    0.03394    0.23158
 37 Ti    0.00000   -0.43642    0.03199
 38 Ti    0.00000   -0.10463   -0.60915
 39 O    -0.10244    0.09108    0.04606
 40 O     0.10244    0.09108    0.04606
 41 O    -0.00000    0.14535    0.44141
 42 O    -0.00000    0.12684    0.59151
 43 Ti    0.00000   -0.58384   -0.93331
 44 Ti    0.00000   -0.88521   -2.86088
 45 O    -0.22428    2.14465    0.93983
 46 O     0.22428    2.14465    0.93983
 47 O    -0.00000    0.35751    0.92391
 48 O    -0.00000    0.00527    2.24190
 49 Ti   -0.00000    0.02548   -3.62062
 50 Ti    0.00000   -0.00181    2.99012
 51 O    -2.48586   -0.00239   -0.94098
 52 O     2.48586   -0.00239   -0.94098
 53 O    -0.00000    0.01699    1.30130
 54 O    -0.00000    0.00053   -1.51103
 55 Ti   -0.00000    0.01379    1.93919
 56 Ti    0.00000   -0.19299   -1.57597
 57 O    -0.83376   -0.02659    0.12905
 58 O     0.83376   -0.02659    0.12905
 59 O    -0.00000    0.07177   -0.72109
 60 O     0.00000   -0.05176    0.25544
 61 Ti   -0.00000    0.00881   -0.53617
 62 Ti   -0.00000    0.10868   -0.63513
 63 O    -0.00513    0.02368    0.16371
 64 O     0.00513    0.02368    0.16371
 65 O     0.00000   -0.14249    0.61644
 66 O     0.00000   -0.36265    0.66787
 67 Ti   -0.00000    0.37753   -0.94919
 68 Ti   -0.00000    2.53183   -1.11827
 69 O    -0.46123   -1.49935    1.09660
 70 O     0.46123   -1.49935    1.09660
 71 O     0.00000   -0.64338    0.44495
 72 N    -0.00000    0.89665   -0.13679
 73 N     0.00000   -1.61737    0.69548
 74 O    -0.00000    0.76191   -0.45966

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                                  
          OTi   N 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    1.041505   24.556230    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.224164   25.680964    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.136293   26.880360    ( 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  02:57:00  -4.07   +inf  -610.104049    3      1      
iter:   2  02:59:03  -4.63  -4.10  -610.101799    3      1      
iter:   3  03:01:06  -4.97  -4.17  -610.102118    2      1      
iter:   4  03:03:06  -5.15  -4.36  -610.101601    2      1      
iter:   5  03:05:07  -5.06  -4.48  -610.101881    3      1      
iter:   6  03:07:09  -5.24  -4.61  -610.101557    2      1      
iter:   7  03:09:11  -5.93  -4.74  -610.101578    2      1      
iter:   8  03:11:09  -6.14  -4.75  -610.101689    2      1      
iter:   9  03:13:05  -6.27  -4.82  -610.101574    2      1      
iter:  10  03:15:03  -6.66  -4.94  -610.101657    2      1      
iter:  11  03:17:02  -7.02  -5.10  -610.101568    2      1      
iter:  12  03:18:57  -7.53  -5.27  -610.101581    2      1      

Converged after 12 iterations.

Dipole moment: (-53.287185, -55.668691, 1.068366) |e|*Ang

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

Kinetic:       +654.769855
Potential:     -807.772875
External:        +0.000000
XC:            -487.750535
Entropy (-ST):   -0.387914
Local:          +30.845932
--------------------------
Free energy:   -610.295537
Extrapolated:  -610.101581

Fermi level: -5.55221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.95279    0.21825
  0   297     -5.53267    0.10029
  0   298     -5.41753    0.04586
  0   299     -5.40769    0.04239

  1   296     -5.98040    0.43839
  1   297     -5.58575    0.25914
  1   298     -5.41942    0.09311
  1   299     -5.41153    0.08744



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25743
  1 Ti    0.00000   -0.04950   -3.65459
  2 Ti    0.00000   -0.00356    2.98483
  3 O    -2.48408    0.00351   -0.94037
  4 O     2.48408    0.00351   -0.94037
  5 O    -0.00000    0.00216    1.45154
  6 O    -0.00000    0.01292   -1.51121
  7 Ti   -0.00000    0.02204    1.96126
  8 Ti   -0.00000    0.00082   -1.44659
  9 O    -0.84875    0.06532    0.17788
 10 O     0.84875    0.06532    0.17788
 11 O     0.00000   -0.01230   -0.83834
 12 O     0.00000   -0.08203    0.12002
 13 Ti   -0.00000    0.45525   -0.01037
 14 Ti   -0.00000    0.05452   -0.60436
 15 O    -0.04018   -0.10375    0.06114
 16 O     0.04018   -0.10375    0.06114
 17 O     0.00000   -0.07248   -1.26058
 18 O    -0.00000    0.03562    0.72826
 19 Ti   -0.00000    0.32146   -0.79847
 20 Ru    0.00000   -1.02638    0.18534
 21 O     0.38958   -0.87313    0.11506
 22 O    -0.38958   -0.87313    0.11506
 23 O    -0.00000    0.27973    0.19584
 24 O     0.00000   -0.01038    2.24735
 25 Ti   -0.00000    0.02289   -3.66996
 26 Ti   -0.00000    0.00542    2.98528
 27 O    -2.48151   -0.00088   -0.93878
 28 O     2.48151   -0.00088   -0.93878
 29 O     0.00000   -0.00942    1.37676
 30 O     0.00000   -0.00863   -1.50593
 31 Ti    0.00000   -0.03623    1.96701
 32 Ti   -0.00000    0.18518   -1.68773
 33 O    -0.90208   -0.01002    0.22932
 34 O     0.90208   -0.01002    0.22932
 35 O     0.00000   -0.00642   -0.72672
 36 O    -0.00000    0.03399    0.23172
 37 Ti    0.00000   -0.43665    0.03153
 38 Ti    0.00000   -0.10458   -0.60970
 39 O    -0.10255    0.09105    0.04609
 40 O     0.10255    0.09105    0.04609
 41 O    -0.00000    0.14542    0.44081
 42 O    -0.00000    0.12682    0.59166
 43 Ti    0.00000   -0.58382   -0.93343
 44 Ti    0.00000   -0.88506   -2.86352
 45 O    -0.22433    2.14416    0.94117
 46 O     0.22433    2.14416    0.94117
 47 O    -0.00000    0.35736    0.92409
 48 O    -0.00000    0.00527    2.24220
 49 Ti   -0.00000    0.02548   -3.62038
 50 Ti    0.00000   -0.00181    2.99039
 51 O    -2.48584   -0.00239   -0.94097
 52 O     2.48584   -0.00239   -0.94097
 53 O    -0.00000    0.01699    1.30148
 54 O    -0.00000    0.00052   -1.51104
 55 Ti   -0.00000    0.01379    1.93936
 56 Ti    0.00000   -0.19303   -1.57579
 57 O    -0.83375   -0.02658    0.12918
 58 O     0.83375   -0.02658    0.12918
 59 O    -0.00000    0.07175   -0.72087
 60 O     0.00000   -0.05181    0.25556
 61 Ti   -0.00000    0.00901   -0.53684
 62 Ti   -0.00000    0.10867   -0.63563
 63 O    -0.00521    0.02370    0.16371
 64 O     0.00521    0.02370    0.16371
 65 O     0.00000   -0.14251    0.61664
 66 O     0.00000   -0.36274    0.66808
 67 Ti   -0.00000    0.37758   -0.94949
 68 Ti   -0.00000    2.53170   -1.11928
 69 O    -0.46098   -1.49924    1.09699
 70 O     0.46098   -1.49924    1.09699
 71 O     0.00000   -0.64339    0.44414
 72 N    -0.00000    0.90248   -0.33347
 73 N     0.00000   -1.65917    0.92217
 74 O    -0.00000    0.79676   -0.52211

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                                  
          OTi   N 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    1.040429   24.555595    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.224911   25.680141    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.135362   26.879417    ( 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  03:53:26  -4.63   +inf  -610.098746    3      1      
iter:   2  03:55:27  -5.22  -4.46  -610.098179    2      1      
iter:   3  03:57:27  -5.55  -4.48  -610.098587    2      1      
iter:   4  03:59:21  -5.71  -4.83  -610.098644    2      1      
iter:   5  04:01:20  -5.67  -5.02  -610.098555    2      1      
iter:   6  04:03:17  -6.30  -5.24  -610.098547    2      1      
iter:   7  04:05:15  -6.91  -5.29  -610.098558    2      1      
iter:   8  04:07:13  -6.31  -5.29  -610.098590    2      1      
iter:   9  04:09:10  -6.97  -5.46  -610.098584    2      1      
iter:  10  04:11:06  -7.47  -5.69  -610.098587    2      1      

Converged after 10 iterations.

Dipole moment: (-53.287189, -55.671409, 1.068561) |e|*Ang

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

Kinetic:       +654.785833
Potential:     -807.788155
External:        +0.000000
XC:            -487.748516
Entropy (-ST):   -0.387849
Local:          +30.846176
--------------------------
Free energy:   -610.292511
Extrapolated:  -610.098587

Fermi level: -5.55201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.95277    0.21825
  0   297     -5.53245    0.10028
  0   298     -5.41737    0.04588
  0   299     -5.40743    0.04237

  1   296     -5.98038    0.43840
  1   297     -5.58555    0.25913
  1   298     -5.41914    0.09305
  1   299     -5.41138    0.08747



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25738
  1 Ti    0.00000   -0.04950   -3.65469
  2 Ti    0.00000   -0.00356    2.98455
  3 O    -2.48402    0.00351   -0.94024
  4 O     2.48402    0.00351   -0.94024
  5 O    -0.00000    0.00217    1.45151
  6 O    -0.00000    0.01293   -1.51110
  7 Ti   -0.00000    0.02207    1.96113
  8 Ti   -0.00000    0.00079   -1.44677
  9 O    -0.84877    0.06533    0.17785
 10 O     0.84877    0.06533    0.17785
 11 O     0.00000   -0.01231   -0.83844
 12 O     0.00000   -0.08204    0.11994
 13 Ti   -0.00000    0.45524   -0.01014
 14 Ti   -0.00000    0.05447   -0.60403
 15 O    -0.04006   -0.10376    0.06109
 16 O     0.04006   -0.10376    0.06109
 17 O     0.00000   -0.07246   -1.26069
 18 O    -0.00000    0.03556    0.72804
 19 Ti   -0.00000    0.32119   -0.79847
 20 Ru    0.00000   -1.02654    0.18752
 21 O     0.38970   -0.87348    0.11400
 22 O    -0.38970   -0.87348    0.11400
 23 O    -0.00000    0.27963    0.19628
 24 O     0.00000   -0.01038    2.24731
 25 Ti   -0.00000    0.02289   -3.67007
 26 Ti   -0.00000    0.00541    2.98498
 27 O    -2.48145   -0.00088   -0.93865
 28 O     2.48145   -0.00088   -0.93865
 29 O     0.00000   -0.00941    1.37674
 30 O     0.00000   -0.00864   -1.50583
 31 Ti    0.00000   -0.03628    1.96685
 32 Ti   -0.00000    0.18514   -1.68798
 33 O    -0.90209   -0.01003    0.22926
 34 O     0.90209   -0.01003    0.22926
 35 O     0.00000   -0.00643   -0.72687
 36 O    -0.00000    0.03397    0.23166
 37 Ti    0.00000   -0.43640    0.03192
 38 Ti    0.00000   -0.10457   -0.60928
 39 O    -0.10245    0.09106    0.04603
 40 O     0.10245    0.09106    0.04603
 41 O    -0.00000    0.14534    0.44141
 42 O    -0.00000    0.12684    0.59144
 43 Ti    0.00000   -0.58353   -0.93340
 44 Ti    0.00000   -0.88522   -2.86041
 45 O    -0.22428    2.14457    0.94021
 46 O     0.22428    2.14457    0.94021
 47 O    -0.00000    0.35715    0.92391
 48 O    -0.00000    0.00527    2.24216
 49 Ti   -0.00000    0.02549   -3.62050
 50 Ti    0.00000   -0.00180    2.99009
 51 O    -2.48577   -0.00239   -0.94085
 52 O     2.48577   -0.00239   -0.94085
 53 O    -0.00000    0.01698    1.30146
 54 O    -0.00000    0.00052   -1.51094
 55 Ti   -0.00000    0.01382    1.93918
 56 Ti    0.00000   -0.19296   -1.57602
 57 O    -0.83376   -0.02658    0.12910
 58 O     0.83376   -0.02658    0.12910
 59 O    -0.00000    0.07177   -0.72100
 60 O     0.00000   -0.05175    0.25550
 61 Ti   -0.00000    0.00883   -0.53622
 62 Ti   -0.00000    0.10869   -0.63518
 63 O    -0.00513    0.02372    0.16368
 64 O     0.00513    0.02372    0.16368
 65 O     0.00000   -0.14246    0.61647
 66 O     0.00000   -0.36258    0.66780
 67 Ti   -0.00000    0.37759   -0.94951
 68 Ti   -0.00000    2.53164   -1.11913
 69 O    -0.46118   -1.49940    1.09629
 70 O     0.46118   -1.49940    1.09629
 71 O     0.00000   -0.64332    0.44436
 72 N    -0.00000    0.91364   -0.31231
 73 N     0.00000   -1.67349    0.90549
 74 O    -0.00000    0.81137   -0.51528

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                                  
          OTi   N 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    1.040437   24.555136    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.223438   25.678756    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.135056   26.878111    ( 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  04:38:20  -4.55   +inf  -610.103208    3      1      
iter:   2  04:40:22  -5.25  -4.08  -610.100742    3      1      
iter:   3  04:42:19  -5.66  -4.17  -610.101000    2      1      
iter:   4  04:44:15  -5.84  -4.35  -610.100443    2      1      
iter:   5  04:46:16  -5.55  -4.52  -610.100528    3      1      
iter:   6  04:48:12  -5.49  -4.71  -610.100010    3      1      
iter:   7  04:50:11  -6.25  -4.76  -610.100262    2      1      
iter:   8  04:52:09  -6.56  -4.90  -610.100309    2      1      
iter:   9  04:54:11  -6.74  -4.99  -610.100257    2      1      
iter:  10  04:56:11  -6.98  -5.01  -610.100279    2      1      
iter:  11  04:58:13  -7.13  -5.12  -610.100314    2      1      
iter:  12  05:00:14  -7.11  -5.19  -610.100295    2      1      
iter:  13  05:02:11  -7.52  -5.27  -610.100258    2      1      

Converged after 13 iterations.

Dipole moment: (-53.287177, -55.672909, 1.067395) |e|*Ang

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

Kinetic:       +654.932477
Potential:     -807.901212
External:        +0.000000
XC:            -487.784030
Entropy (-ST):   -0.387947
Local:          +30.846479
--------------------------
Free energy:   -610.294231
Extrapolated:  -610.100258

Fermi level: -5.55323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.95367    0.21824
  0   297     -5.53367    0.10028
  0   298     -5.41859    0.04588
  0   299     -5.40869    0.04238

  1   296     -5.98129    0.43838
  1   297     -5.58676    0.25913
  1   298     -5.42041    0.09309
  1   299     -5.41260    0.08747



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25751
  1 Ti    0.00000   -0.04949   -3.65452
  2 Ti    0.00000   -0.00356    2.98492
  3 O    -2.48403    0.00351   -0.94036
  4 O     2.48403    0.00351   -0.94036
  5 O    -0.00000    0.00216    1.45131
  6 O    -0.00000    0.01292   -1.51125
  7 Ti   -0.00000    0.02206    1.96092
  8 Ti   -0.00000    0.00080   -1.44700
  9 O    -0.84875    0.06533    0.17778
 10 O     0.84875    0.06533    0.17778
 11 O     0.00000   -0.01230   -0.83828
 12 O     0.00000   -0.08206    0.12001
 13 Ti   -0.00000    0.45504   -0.01056
 14 Ti   -0.00000    0.05449   -0.60434
 15 O    -0.04020   -0.10378    0.06113
 16 O     0.04020   -0.10378    0.06113
 17 O     0.00000   -0.07240   -1.26054
 18 O    -0.00000    0.03556    0.72869
 19 Ti   -0.00000    0.32125   -0.79956
 20 Ru    0.00000   -1.02662    0.18550
 21 O     0.38992   -0.87361    0.11412
 22 O    -0.38992   -0.87361    0.11412
 23 O    -0.00000    0.27973    0.19537
 24 O     0.00000   -0.01038    2.24744
 25 Ti   -0.00000    0.02288   -3.66989
 26 Ti   -0.00000    0.00541    2.98535
 27 O    -2.48146   -0.00088   -0.93877
 28 O     2.48146   -0.00088   -0.93877
 29 O     0.00000   -0.00941    1.37651
 30 O     0.00000   -0.00864   -1.50596
 31 Ti    0.00000   -0.03627    1.96666
 32 Ti   -0.00000    0.18517   -1.68818
 33 O    -0.90208   -0.01003    0.22920
 34 O     0.90208   -0.01003    0.22920
 35 O     0.00000   -0.00642   -0.72668
 36 O    -0.00000    0.03393    0.23180
 37 Ti    0.00000   -0.43623    0.03150
 38 Ti    0.00000   -0.10454   -0.60959
 39 O    -0.10257    0.09107    0.04607
 40 O     0.10257    0.09107    0.04607
 41 O    -0.00000    0.14542    0.44142
 42 O    -0.00000    0.12680    0.59204
 43 Ti    0.00000   -0.58357   -0.93433
 44 Ti    0.00000   -0.88462   -2.86447
 45 O    -0.22409    2.14465    0.94063
 46 O     0.22409    2.14465    0.94063
 47 O    -0.00000    0.35735    0.92379
 48 O    -0.00000    0.00527    2.24228
 49 Ti   -0.00000    0.02548   -3.62033
 50 Ti    0.00000   -0.00180    2.99046
 51 O    -2.48579   -0.00239   -0.94097
 52 O     2.48579   -0.00239   -0.94097
 53 O    -0.00000    0.01699    1.30124
 54 O    -0.00000    0.00053   -1.51107
 55 Ti   -0.00000    0.01381    1.93901
 56 Ti    0.00000   -0.19300   -1.57622
 57 O    -0.83375   -0.02658    0.12906
 58 O     0.83375   -0.02658    0.12906
 59 O    -0.00000    0.07177   -0.72082
 60 O     0.00000   -0.05169    0.25563
 61 Ti   -0.00000    0.00881   -0.53654
 62 Ti   -0.00000    0.10865   -0.63551
 63 O    -0.00521    0.02371    0.16374
 64 O     0.00521    0.02371    0.16374
 65 O     0.00000   -0.14252    0.61684
 66 O     0.00000   -0.36267    0.66846
 67 Ti   -0.00000    0.37756   -0.95006
 68 Ti   -0.00000    2.53175   -1.11981
 69 O    -0.46107   -1.49930    1.09693
 70 O     0.46107   -1.49930    1.09693
 71 O     0.00000   -0.64335    0.44385
 72 N    -0.00000    0.88079   -0.43220
 73 N     0.00000   -1.63907    1.01385
 74 O    -0.00000    0.80201   -0.51147

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                                  
          OTi   N 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    1.041977   24.553099    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.217041   25.677324    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.136734   26.876123    ( 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  05:23:33  -3.48   +inf  -610.117808    3      1      
iter:   2  05:25:34  -4.05  -3.85  -610.114255    3      1      
iter:   3  05:27:37  -4.40  -3.91  -610.114839    2      1      
iter:   4  05:29:38  -4.56  -4.11  -610.113746    3      1      
iter:   5  05:31:38  -4.54  -4.30  -610.114108    3      1      
iter:   6  05:33:37  -5.07  -4.45  -610.114031    2      1      
iter:   7  05:35:36  -5.51  -4.47  -610.113744    2      1      
iter:   8  05:37:36  -5.11  -4.65  -610.113752    3      1      
iter:   9  05:39:35  -5.61  -4.68  -610.113668    2      1      
iter:  10  05:41:31  -6.09  -4.77  -610.113608    2      1      
iter:  11  05:43:25  -6.35  -4.78  -610.113581    2      1      
iter:  12  05:45:22  -7.12  -4.87  -610.113594    2      1      
iter:  13  05:47:21  -7.20  -4.97  -610.113609    2      1      
iter:  14  05:49:18  -6.98  -5.03  -610.113598    2      1      
iter:  15  05:51:15  -7.27  -5.28  -610.113621    2      1      
iter:  16  05:53:11  -7.16  -5.37  -610.113606    2      1      
iter:  17  05:55:06  -7.97  -5.40  -610.113609    2      1      

Converged after 17 iterations.

Dipole moment: (-53.287191, -55.676735, 1.070297) |e|*Ang

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

Kinetic:       +655.066467
Potential:     -808.008798
External:        +0.000000
XC:            -487.823734
Entropy (-ST):   -0.387875
Local:          +30.846393
--------------------------
Free energy:   -610.307546
Extrapolated:  -610.113609

Fermi level: -5.55039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.95111    0.21825
  0   297     -5.53082    0.10027
  0   298     -5.41574    0.04587
  0   299     -5.40585    0.04238

  1   296     -5.97872    0.43840
  1   297     -5.58391    0.25912
  1   298     -5.41756    0.09308
  1   299     -5.40975    0.08747



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25727
  1 Ti    0.00000   -0.04950   -3.65449
  2 Ti    0.00000   -0.00356    2.98465
  3 O    -2.48397    0.00351   -0.94048
  4 O     2.48397    0.00351   -0.94048
  5 O    -0.00000    0.00216    1.45123
  6 O    -0.00000    0.01293   -1.51125
  7 Ti   -0.00000    0.02207    1.96113
  8 Ti   -0.00000    0.00080   -1.44683
  9 O    -0.84880    0.06533    0.17783
 10 O     0.84880    0.06533    0.17783
 11 O     0.00000   -0.01230   -0.83820
 12 O     0.00000   -0.08204    0.12010
 13 Ti   -0.00000    0.45514   -0.01026
 14 Ti   -0.00000    0.05450   -0.60413
 15 O    -0.04017   -0.10375    0.06121
 16 O     0.04017   -0.10375    0.06121
 17 O     0.00000   -0.07236   -1.26045
 18 O    -0.00000    0.03560    0.72872
 19 Ti   -0.00000    0.32143   -0.79852
 20 Ru    0.00000   -1.02716    0.18652
 21 O     0.38983   -0.87354    0.11468
 22 O    -0.38983   -0.87354    0.11468
 23 O    -0.00000    0.27946    0.19716
 24 O     0.00000   -0.01037    2.24720
 25 Ti   -0.00000    0.02289   -3.66985
 26 Ti   -0.00000    0.00541    2.98508
 27 O    -2.48140   -0.00088   -0.93889
 28 O     2.48140   -0.00088   -0.93889
 29 O     0.00000   -0.00941    1.37645
 30 O     0.00000   -0.00864   -1.50596
 31 Ti    0.00000   -0.03628    1.96687
 32 Ti   -0.00000    0.18515   -1.68801
 33 O    -0.90213   -0.01003    0.22925
 34 O     0.90213   -0.01003    0.22925
 35 O     0.00000   -0.00642   -0.72663
 36 O    -0.00000    0.03393    0.23185
 37 Ti    0.00000   -0.43636    0.03180
 38 Ti    0.00000   -0.10459   -0.60940
 39 O    -0.10256    0.09104    0.04615
 40 O     0.10256    0.09104    0.04615
 41 O    -0.00000    0.14543    0.44142
 42 O    -0.00000    0.12684    0.59208
 43 Ti    0.00000   -0.58373   -0.93347
 44 Ti    0.00000   -0.88468   -2.86154
 45 O    -0.22404    2.14450    0.94114
 46 O     0.22404    2.14450    0.94114
 47 O    -0.00000    0.35732    0.92483
 48 O    -0.00000    0.00526    2.24205
 49 Ti   -0.00000    0.02548   -3.62029
 50 Ti    0.00000   -0.00180    2.99019
 51 O    -2.48573   -0.00239   -0.94109
 52 O     2.48573   -0.00239   -0.94109
 53 O    -0.00000    0.01699    1.30117
 54 O    -0.00000    0.00053   -1.51107
 55 Ti   -0.00000    0.01381    1.93920
 56 Ti    0.00000   -0.19298   -1.57606
 57 O    -0.83379   -0.02658    0.12910
 58 O     0.83379   -0.02658    0.12910
 59 O    -0.00000    0.07177   -0.72077
 60 O     0.00000   -0.05171    0.25569
 61 Ti   -0.00000    0.00880   -0.53627
 62 Ti   -0.00000    0.10868   -0.63533
 63 O    -0.00522    0.02372    0.16381
 64 O     0.00522    0.02372    0.16381
 65 O     0.00000   -0.14248    0.61667
 66 O     0.00000   -0.36269    0.66848
 67 Ti   -0.00000    0.37744   -0.94934
 68 Ti   -0.00000    2.53219   -1.11843
 69 O    -0.46101   -1.49918    1.09743
 70 O     0.46101   -1.49918    1.09743
 71 O     0.00000   -0.64309    0.44555
 72 N    -0.00000    0.83133   -0.44676
 73 N     0.00000   -1.54004    0.97850
 74 O    -0.00000    0.72869   -0.44573

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                                  
          OTi   N 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    1.045854   24.550765    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.204644   25.675850    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.141141   26.873768    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:10:59  -2.90   +inf  -610.145760    3      1      
iter:   2  06:12:58  -3.47  -3.61  -610.139903    3      1      
iter:   3  06:14:58  -3.82  -3.66  -610.140700    2      1      
iter:   4  06:17:01  -4.01  -3.86  -610.138702    3      1      
iter:   5  06:19:03  -4.04  -4.02  -610.139467    3      1      
iter:   6  06:21:02  -4.58  -4.15  -610.139519    2      1      
iter:   7  06:23:02  -4.00  -4.14  -610.139228    3      1      
iter:   8  06:25:07  -4.63  -3.93  -610.138533    3      1      
iter:   9  06:27:07  -4.73  -3.97  -610.138560    3      1      
iter:  10  06:29:06  -4.86  -3.97  -610.138791    3      1      
iter:  11  06:31:08  -5.49  -3.94  -610.139165    3      1      
iter:  12  06:33:08  -5.60  -4.00  -610.138910    2      1      
iter:  13  06:35:10  -5.21  -3.95  -610.138696    3      1      
iter:  14  06:37:11  -5.55  -4.01  -610.138186    2      1      
iter:  15  06:39:07  -5.31  -4.11  -610.137998    2      1      
iter:  16  06:41:05  -4.67  -4.18  -610.138546    3      1      
iter:  17  06:43:02  -5.21  -4.27  -610.138207    2      1      
iter:  18  06:45:02  -5.62  -4.32  -610.137916    3      1      
iter:  19  06:46:58  -6.11  -4.45  -610.138182    2      1      
iter:  20  06:48:58  -6.31  -4.49  -610.138003    2      1      
iter:  21  06:50:57  -6.31  -4.56  -610.138041    2      1      
iter:  22  06:52:49  -6.24  -4.68  -610.137844    3      1      
iter:  23  06:54:30  -6.11  -4.91  -610.137981    2      1      
iter:  24  06:56:04  -6.55  -5.07  -610.138048    2      1      
iter:  25  06:57:39  -7.03  -5.15  -610.138040    2      1      
iter:  26  06:59:11  -7.31  -5.25  -610.138033    2      1      
iter:  27  07:00:44  -7.45  -5.33  -610.138007    2      1      

Converged after 27 iterations.

Dipole moment: (-53.287175, -55.679543, 1.072706) |e|*Ang

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

Kinetic:       +655.366122
Potential:     -808.251291
External:        +0.000000
XC:            -487.906298
Entropy (-ST):   -0.387899
Local:          +30.847410
--------------------------
Free energy:   -610.331956
Extrapolated:  -610.138007

Fermi level: -5.54808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.94888    0.21826
  0   297     -5.52849    0.10026
  0   298     -5.41338    0.04586
  0   299     -5.40362    0.04241

  1   296     -5.97647    0.43840
  1   297     -5.58156    0.25908
  1   298     -5.41535    0.09316
  1   299     -5.40739    0.08743



Forces in eV/Ang:
  0 O    -0.00000    0.00618    2.25664
  1 Ti    0.00000   -0.04951   -3.65484
  2 Ti    0.00000   -0.00356    2.98450
  3 O    -2.48398    0.00351   -0.94045
  4 O     2.48398    0.00351   -0.94045
  5 O    -0.00000    0.00216    1.45151
  6 O    -0.00000    0.01293   -1.51128
  7 Ti   -0.00000    0.02205    1.96131
  8 Ti   -0.00000    0.00080   -1.44649
  9 O    -0.84884    0.06533    0.17782
 10 O     0.84884    0.06533    0.17782
 11 O     0.00000   -0.01231   -0.83833
 12 O     0.00000   -0.08203    0.12003
 13 Ti   -0.00000    0.45521   -0.01002
 14 Ti   -0.00000    0.05447   -0.60397
 15 O    -0.04005   -0.10373    0.06125
 16 O     0.04005   -0.10373    0.06125
 17 O     0.00000   -0.07225   -1.25974
 18 O    -0.00000    0.03555    0.72841
 19 Ti   -0.00000    0.32181   -0.79842
 20 Ru    0.00000   -1.02781    0.18601
 21 O     0.38956   -0.87319    0.11442
 22 O    -0.38956   -0.87319    0.11442
 23 O    -0.00000    0.27928    0.19744
 24 O     0.00000   -0.01038    2.24658
 25 Ti   -0.00000    0.02289   -3.67020
 26 Ti   -0.00000    0.00542    2.98495
 27 O    -2.48141   -0.00089   -0.93886
 28 O     2.48141   -0.00089   -0.93886
 29 O     0.00000   -0.00941    1.37672
 30 O     0.00000   -0.00864   -1.50599
 31 Ti    0.00000   -0.03625    1.96704
 32 Ti   -0.00000    0.18516   -1.68771
 33 O    -0.90217   -0.01003    0.22922
 34 O     0.90217   -0.01003    0.22922
 35 O     0.00000   -0.00642   -0.72677
 36 O    -0.00000    0.03395    0.23165
 37 Ti    0.00000   -0.43652    0.03201
 38 Ti    0.00000   -0.10463   -0.60939
 39 O    -0.10247    0.09099    0.04617
 40 O     0.10247    0.09099    0.04617
 41 O    -0.00000    0.14536    0.44127
 42 O    -0.00000    0.12692    0.59179
 43 Ti    0.00000   -0.58388   -0.93306
 44 Ti    0.00000   -0.88548   -2.86064
 45 O    -0.22441    2.14419    0.94091
 46 O     0.22441    2.14419    0.94091
 47 O    -0.00000    0.35728    0.92475
 48 O    -0.00000    0.00527    2.24142
 49 Ti   -0.00000    0.02549   -3.62063
 50 Ti    0.00000   -0.00181    2.99006
 51 O    -2.48573   -0.00239   -0.94105
 52 O     2.48573   -0.00239   -0.94105
 53 O    -0.00000    0.01699    1.30144
 54 O    -0.00000    0.00053   -1.51110
 55 Ti   -0.00000    0.01380    1.93937
 56 Ti    0.00000   -0.19299   -1.57574
 57 O    -0.83384   -0.02658    0.12907
 58 O     0.83384   -0.02658    0.12907
 59 O    -0.00000    0.07177   -0.72090
 60 O     0.00000   -0.05174    0.25559
 61 Ti   -0.00000    0.00892   -0.53621
 62 Ti   -0.00000    0.10873   -0.63531
 63 O    -0.00518    0.02376    0.16379
 64 O     0.00518    0.02376    0.16379
 65 O     0.00000   -0.14246    0.61633
 66 O     0.00000   -0.36268    0.66817
 67 Ti   -0.00000    0.37734   -0.94925
 68 Ti   -0.00000    2.53276   -1.11779
 69 O    -0.46097   -1.49921    1.09706
 70 O     0.46097   -1.49921    1.09706
 71 O     0.00000   -0.64299    0.44610
 72 N    -0.00000    0.71686   -0.53352
 73 N     0.00000   -1.32616    0.99953
 74 O    -0.00000    0.59130   -0.35055

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                                  
          OTi   N 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    1.050232   24.548078    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.190458   25.675431    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.147365   26.871834    ( 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  07:05:17  -2.77   +inf  -610.168766    3      1      
iter:   2  07:07:14  -3.32  -3.63  -610.163856    3      1      
iter:   3  07:09:13  -3.66  -3.67  -610.165215    2      1      
iter:   4  07:11:12  -3.85  -3.93  -610.164055    3      1      
iter:   5  07:13:12  -3.93  -4.06  -610.164435    3      1      
iter:   6  07:15:10  -4.49  -4.20  -610.164504    2      1      
iter:   7  07:17:08  -3.93  -4.17  -610.164342    3      1      
iter:   8  07:19:08  -4.70  -4.07  -610.163518    3      1      
iter:   9  07:21:07  -5.09  -4.18  -610.163620    2      1      
iter:  10  07:23:06  -5.67  -4.28  -610.163757    2      1      
iter:  11  07:25:09  -4.80  -4.31  -610.163890    3      1      
iter:  12  07:27:10  -5.32  -4.52  -610.163329    2      1      
iter:  13  07:29:11  -5.81  -4.53  -610.163496    2      1      
iter:  14  07:31:11  -6.27  -4.64  -610.163476    2      1      
iter:  15  07:33:11  -6.38  -4.75  -610.163475    2      1      
iter:  16  07:35:09  -6.51  -4.86  -610.163469    2      1      
iter:  17  07:37:06  -6.67  -4.96  -610.163483    2      1      
iter:  18  07:39:04  -6.61  -5.15  -610.163462    2      1      
iter:  19  07:40:55  -7.13  -5.16  -610.163501    2      1      
iter:  20  07:42:50  -7.39  -5.29  -610.163463    2      1      
iter:  21  07:44:42  -7.87  -5.35  -610.163476    2      1      

Converged after 21 iterations.

Dipole moment: (-53.287192, -55.683988, 1.078490) |e|*Ang

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

Kinetic:       +655.512970
Potential:     -808.366984
External:        +0.000000
XC:            -487.961855
Entropy (-ST):   -0.387790
Local:          +30.846288
--------------------------
Free energy:   -610.357370
Extrapolated:  -610.163476

Fermi level: -5.54242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.94355    0.21827
  0   297     -5.52282    0.10026
  0   298     -5.40773    0.04586
  0   299     -5.39791    0.04239

  1   296     -5.97115    0.43842
  1   297     -5.57588    0.25905
  1   298     -5.40964    0.09312
  1   299     -5.40174    0.08744



Forces in eV/Ang:
  0 O    -0.00000    0.00618    2.25722
  1 Ti    0.00000   -0.04952   -3.65435
  2 Ti    0.00000   -0.00356    2.98526
  3 O    -2.48408    0.00351   -0.94028
  4 O     2.48408    0.00351   -0.94028
  5 O    -0.00000    0.00216    1.45114
  6 O    -0.00000    0.01293   -1.51132
  7 Ti   -0.00000    0.02204    1.96164
  8 Ti   -0.00000    0.00079   -1.44629
  9 O    -0.84883    0.06532    0.17787
 10 O     0.84883    0.06532    0.17787
 11 O     0.00000   -0.01230   -0.83849
 12 O     0.00000   -0.08204    0.11977
 13 Ti   -0.00000    0.45522   -0.01005
 14 Ti   -0.00000    0.05448   -0.60405
 15 O    -0.04014   -0.10379    0.06102
 16 O     0.04014   -0.10379    0.06102
 17 O     0.00000   -0.07204   -1.26009
 18 O    -0.00000    0.03556    0.72812
 19 Ti   -0.00000    0.32213   -0.79863
 20 Ru    0.00000   -1.02822    0.18691
 21 O     0.38996   -0.87337    0.11323
 22 O    -0.38996   -0.87337    0.11323
 23 O    -0.00000    0.27918    0.19724
 24 O     0.00000   -0.01038    2.24713
 25 Ti   -0.00000    0.02291   -3.66971
 26 Ti   -0.00000    0.00542    2.98571
 27 O    -2.48152   -0.00088   -0.93869
 28 O     2.48152   -0.00088   -0.93869
 29 O     0.00000   -0.00941    1.37634
 30 O     0.00000   -0.00864   -1.50604
 31 Ti    0.00000   -0.03623    1.96737
 32 Ti   -0.00000    0.18518   -1.68744
 33 O    -0.90215   -0.01002    0.22929
 34 O     0.90215   -0.01002    0.22929
 35 O     0.00000   -0.00643   -0.72689
 36 O    -0.00000    0.03403    0.23148
 37 Ti    0.00000   -0.43662    0.03189
 38 Ti    0.00000   -0.10461   -0.60953
 39 O    -0.10257    0.09108    0.04593
 40 O     0.10257    0.09108    0.04593
 41 O    -0.00000    0.14547    0.44094
 42 O    -0.00000    0.12696    0.59145
 43 Ti    0.00000   -0.58389   -0.93305
 44 Ti    0.00000   -0.88637   -2.86044
 45 O    -0.22425    2.14463    0.94013
 46 O     0.22425    2.14463    0.94013
 47 O    -0.00000    0.35765    0.92435
 48 O    -0.00000    0.00527    2.24199
 49 Ti   -0.00000    0.02548   -3.62013
 50 Ti    0.00000   -0.00181    2.99082
 51 O    -2.48584   -0.00239   -0.94088
 52 O     2.48584   -0.00239   -0.94088
 53 O    -0.00000    0.01699    1.30107
 54 O    -0.00000    0.00052   -1.51114
 55 Ti   -0.00000    0.01379    1.93972
 56 Ti    0.00000   -0.19301   -1.57549
 57 O    -0.83382   -0.02658    0.12915
 58 O     0.83382   -0.02658    0.12915
 59 O    -0.00000    0.07177   -0.72102
 60 O     0.00000   -0.05182    0.25536
 61 Ti   -0.00000    0.00902   -0.53640
 62 Ti   -0.00000    0.10870   -0.63544
 63 O    -0.00523    0.02372    0.16357
 64 O     0.00523    0.02372    0.16357
 65 O     0.00000   -0.14255    0.61623
 66 O     0.00000   -0.36278    0.66797
 67 Ti   -0.00000    0.37682   -0.95000
 68 Ti   -0.00000    2.53306   -1.11828
 69 O    -0.46093   -1.49955    1.09663
 70 O     0.46093   -1.49955    1.09663
 71 O     0.00000   -0.64318    0.44625
 72 N    -0.00000    0.61350   -0.48358
 73 N     0.00000   -1.14652    0.81356
 74 O    -0.00000    0.49429   -0.21944

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                                  
          OTi   N 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    1.055150   24.545209    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.173853   25.675084    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.155764   26.870427    ( 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  07:51:57  -2.63   +inf  -610.189034    3      1      
iter:   2  07:53:57  -3.18  -3.82  -610.188031    2      1      
iter:   3  07:55:55  -3.52  -3.84  -610.189211    2      1      
iter:   4  07:57:55  -3.77  -3.98  -610.189023    3      1      
iter:   5  07:59:52  -3.84  -4.05  -610.189178    3      1      
iter:   6  08:01:51  -4.34  -4.23  -610.189069    2      1      
iter:   7  08:03:51  -4.75  -4.26  -610.188246    3      1      
iter:   8  08:05:49  -4.69  -4.18  -610.188661    3      1      
iter:   9  08:07:45  -5.25  -4.44  -610.188475    2      1      
iter:  10  08:09:46  -5.56  -4.68  -610.188518    2      1      
iter:  11  08:11:44  -5.81  -4.80  -610.188365    3      1      
iter:  12  08:13:41  -6.48  -4.89  -610.188415    2      1      
iter:  13  08:15:40  -6.54  -4.91  -610.188423    2      1      
iter:  14  08:17:41  -6.13  -4.94  -610.188370    3      1      
iter:  15  08:19:38  -6.62  -5.06  -610.188348    2      1      
iter:  16  08:21:37  -6.56  -5.27  -610.188412    2      1      
iter:  17  08:23:33  -7.36  -5.33  -610.188387    2      1      
iter:  18  08:25:21  -7.37  -5.43  -610.188381    2      1      
iter:  19  08:27:06  -7.37  -5.52  -610.188390    2      1      
iter:  20  08:28:56  -7.58  -5.61  -610.188384    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287183, -55.689872, 1.083100) |e|*Ang

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

Kinetic:       +655.573282
Potential:     -808.418767
External:        +0.000000
XC:            -487.993719
Entropy (-ST):   -0.387728
Local:          +30.844683
--------------------------
Free energy:   -610.382248
Extrapolated:  -610.188384

Fermi level: -5.53797

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.93934    0.21828
  0   297     -5.51835    0.10024
  0   298     -5.40328    0.04586
  0   299     -5.39345    0.04239

  1   296     -5.96692    0.43843
  1   297     -5.57141    0.25903
  1   298     -5.40517    0.09310
  1   299     -5.39730    0.08745



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25684
  1 Ti    0.00000   -0.04951   -3.65526
  2 Ti    0.00000   -0.00356    2.98479
  3 O    -2.48407    0.00351   -0.94053
  4 O     2.48407    0.00351   -0.94053
  5 O    -0.00000    0.00216    1.45107
  6 O    -0.00000    0.01292   -1.51137
  7 Ti   -0.00000    0.02206    1.96157
  8 Ti   -0.00000    0.00079   -1.44626
  9 O    -0.84877    0.06533    0.17781
 10 O     0.84877    0.06533    0.17781
 11 O     0.00000   -0.01231   -0.83859
 12 O     0.00000   -0.08204    0.11979
 13 Ti   -0.00000    0.45532   -0.00963
 14 Ti   -0.00000    0.05450   -0.60348
 15 O    -0.04006   -0.10377    0.06105
 16 O     0.04006   -0.10377    0.06105
 17 O     0.00000   -0.07190   -1.25988
 18 O    -0.00000    0.03562    0.72813
 19 Ti   -0.00000    0.32255   -0.79853
 20 Ru    0.00000   -1.02846    0.18744
 21 O     0.39009   -0.87346    0.11262
 22 O    -0.39009   -0.87346    0.11262
 23 O    -0.00000    0.27908    0.19705
 24 O     0.00000   -0.01038    2.24678
 25 Ti   -0.00000    0.02291   -3.67064
 26 Ti   -0.00000    0.00542    2.98524
 27 O    -2.48150   -0.00088   -0.93894
 28 O     2.48150   -0.00088   -0.93894
 29 O     0.00000   -0.00941    1.37629
 30 O     0.00000   -0.00864   -1.50608
 31 Ti    0.00000   -0.03625    1.96730
 32 Ti   -0.00000    0.18516   -1.68749
 33 O    -0.90210   -0.01003    0.22922
 34 O     0.90210   -0.01003    0.22922
 35 O     0.00000   -0.00642   -0.72704
 36 O    -0.00000    0.03399    0.23144
 37 Ti    0.00000   -0.43669    0.03247
 38 Ti    0.00000   -0.10468   -0.60890
 39 O    -0.10245    0.09106    0.04600
 40 O     0.10245    0.09106    0.04600
 41 O    -0.00000    0.14543    0.44117
 42 O    -0.00000    0.12701    0.59167
 43 Ti    0.00000   -0.58384   -0.93251
 44 Ti    0.00000   -0.88715   -2.85964
 45 O    -0.22427    2.14464    0.93988
 46 O     0.22427    2.14464    0.93988
 47 O    -0.00000    0.35790    0.92434
 48 O    -0.00000    0.00526    2.24163
 49 Ti   -0.00000    0.02548   -3.62107
 50 Ti    0.00000   -0.00182    2.99035
 51 O    -2.48582   -0.00239   -0.94113
 52 O     2.48582   -0.00239   -0.94113
 53 O    -0.00000    0.01698    1.30101
 54 O    -0.00000    0.00052   -1.51120
 55 Ti   -0.00000    0.01380    1.93960
 56 Ti    0.00000   -0.19299   -1.57553
 57 O    -0.83377   -0.02658    0.12906
 58 O     0.83377   -0.02658    0.12906
 59 O    -0.00000    0.07177   -0.72115
 60 O     0.00000   -0.05175    0.25534
 61 Ti   -0.00000    0.00896   -0.53582
 62 Ti   -0.00000    0.10876   -0.63490
 63 O    -0.00514    0.02373    0.16367
 64 O     0.00514    0.02373    0.16367
 65 O     0.00000   -0.14259    0.61616
 66 O     0.00000   -0.36283    0.66813
 67 Ti   -0.00000    0.37637   -0.94980
 68 Ti   -0.00000    2.53352   -1.11785
 69 O    -0.46080   -1.49954    1.09671
 70 O     0.46080   -1.49954    1.09671
 71 O     0.00000   -0.64347    0.44693
 72 N    -0.00000    0.50679   -0.41874
 73 N     0.00000   -0.86489    0.69474
 74 O    -0.00000    0.42459   -0.15595

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                                  
          OTi   N 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    1.060923   24.542019    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.155038   25.674840    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.165853   26.868969    ( 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  08:38:03  -2.49   +inf  -610.206463    3      1      
iter:   2  08:40:02  -3.07  -3.98  -610.208629    3      1      
iter:   3  08:41:56  -3.41  -4.00  -610.209561    3      1      
iter:   4  08:43:51  -3.64  -4.03  -610.209055    3      1      
iter:   5  08:45:47  -3.85  -3.96  -610.208357    2      1      
iter:   6  08:47:42  -3.87  -4.13  -610.208866    3      1      
iter:   7  08:49:37  -4.52  -4.40  -610.209552    2      1      
iter:   8  08:51:32  -4.83  -4.52  -610.209536    3      1      
iter:   9  08:53:24  -5.30  -4.66  -610.209156    3      1      
iter:  10  08:55:18  -5.38  -4.91  -610.209185    2      1      
iter:  11  08:57:12  -5.87  -4.99  -610.209262    2      1      
iter:  12  08:59:06  -6.17  -5.16  -610.209244    2      1      
iter:  13  09:01:03  -6.20  -5.24  -610.209216    2      1      
iter:  14  09:03:00  -6.88  -5.33  -610.209251    2      1      
iter:  15  09:04:57  -6.90  -5.39  -610.209255    2      1      
iter:  16  09:06:54  -7.19  -5.50  -610.209240    2      1      
iter:  17  09:08:52  -6.87  -5.51  -610.209230    2      1      
iter:  18  09:10:43  -7.48  -5.60  -610.209236    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287167, -55.697874, 1.087397) |e|*Ang

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

Kinetic:       +655.532728
Potential:     -808.389728
External:        +0.000000
XC:            -488.000231
Entropy (-ST):   -0.387674
Local:          +30.841832
--------------------------
Free energy:   -610.403073
Extrapolated:  -610.209236

Fermi level: -5.53381

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.93539    0.21829
  0   297     -5.51415    0.10023
  0   298     -5.39911    0.04586
  0   299     -5.38932    0.04240

  1   296     -5.96299    0.43845
  1   297     -5.56723    0.25902
  1   298     -5.40100    0.09310
  1   299     -5.39312    0.08744



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25697
  1 Ti    0.00000   -0.04951   -3.65436
  2 Ti    0.00000   -0.00356    2.98538
  3 O    -2.48415    0.00352   -0.94042
  4 O     2.48415    0.00352   -0.94042
  5 O    -0.00000    0.00217    1.45117
  6 O    -0.00000    0.01293   -1.51149
  7 Ti   -0.00000    0.02208    1.96159
  8 Ti   -0.00000    0.00081   -1.44616
  9 O    -0.84877    0.06535    0.17780
 10 O     0.84877    0.06535    0.17780
 11 O     0.00000   -0.01230   -0.83875
 12 O     0.00000   -0.08201    0.11963
 13 Ti   -0.00000    0.45526   -0.00977
 14 Ti   -0.00000    0.05451   -0.60364
 15 O    -0.04006   -0.10375    0.06099
 16 O     0.04006   -0.10375    0.06099
 17 O     0.00000   -0.07180   -1.25971
 18 O    -0.00000    0.03562    0.72775
 19 Ti   -0.00000    0.32295   -0.79937
 20 Ru    0.00000   -1.02912    0.18619
 21 O     0.39027   -0.87364    0.11175
 22 O    -0.39027   -0.87364    0.11175
 23 O    -0.00000    0.27885    0.19633
 24 O     0.00000   -0.01038    2.24689
 25 Ti   -0.00000    0.02290   -3.66972
 26 Ti   -0.00000    0.00541    2.98581
 27 O    -2.48158   -0.00089   -0.93883
 28 O     2.48158   -0.00089   -0.93883
 29 O     0.00000   -0.00942    1.37638
 30 O     0.00000   -0.00865   -1.50621
 31 Ti    0.00000   -0.03627    1.96733
 32 Ti   -0.00000    0.18514   -1.68735
 33 O    -0.90209   -0.01004    0.22921
 34 O     0.90209   -0.01004    0.22921
 35 O     0.00000   -0.00643   -0.72719
 36 O    -0.00000    0.03394    0.23132
 37 Ti    0.00000   -0.43664    0.03229
 38 Ti    0.00000   -0.10469   -0.60909
 39 O    -0.10245    0.09107    0.04594
 40 O     0.10245    0.09107    0.04594
 41 O    -0.00000    0.14541    0.44110
 42 O    -0.00000    0.12701    0.59127
 43 Ti    0.00000   -0.58385   -0.93300
 44 Ti    0.00000   -0.88747   -2.85950
 45 O    -0.22416    2.14476    0.93929
 46 O     0.22416    2.14476    0.93929
 47 O    -0.00000    0.35826    0.92381
 48 O    -0.00000    0.00527    2.24174
 49 Ti   -0.00000    0.02547   -3.62017
 50 Ti    0.00000   -0.00181    2.99092
 51 O    -2.48591   -0.00239   -0.94102
 52 O     2.48591   -0.00239   -0.94102
 53 O    -0.00000    0.01699    1.30109
 54 O    -0.00000    0.00053   -1.51132
 55 Ti   -0.00000    0.01378    1.93964
 56 Ti    0.00000   -0.19298   -1.57542
 57 O    -0.83376   -0.02659    0.12905
 58 O     0.83376   -0.02659    0.12905
 59 O    -0.00000    0.07177   -0.72131
 60 O     0.00000   -0.05172    0.25521
 61 Ti   -0.00000    0.00898   -0.53605
 62 Ti   -0.00000    0.10875   -0.63510
 63 O    -0.00518    0.02371    0.16360
 64 O     0.00518    0.02371    0.16360
 65 O     0.00000   -0.14260    0.61584
 66 O     0.00000   -0.36284    0.66782
 67 Ti   -0.00000    0.37598   -0.95053
 68 Ti   -0.00000    2.53403   -1.11784
 69 O    -0.46077   -1.49952    1.09671
 70 O     0.46077   -1.49952    1.09671
 71 O     0.00000   -0.64347    0.44705
 72 N    -0.00000    0.36843   -0.27923
 73 N     0.00000   -0.55554    0.50169
 74 O    -0.00000    0.25773   -0.11707

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                                  
          OTi   N 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    1.066349   24.539737    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.137334   25.674532    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.175926   26.866846    ( 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  09:25:43  -2.53   +inf  -610.218413    3      1      
iter:   2  09:27:36  -3.11  -3.93  -610.219291    3      1      
iter:   3  09:29:29  -3.44  -3.95  -610.220354    2      1      
iter:   4  09:31:22  -3.73  -4.03  -610.220640    2      1      
iter:   5  09:33:16  -3.58  -4.04  -610.220140    3      1      
iter:   6  09:35:12  -4.08  -4.04  -610.220301    3      1      
iter:   7  09:37:07  -4.54  -4.17  -610.220187    2      1      
iter:   8  09:39:03  -4.38  -4.19  -610.219640    3      1      
iter:   9  09:41:01  -3.87  -3.96  -610.221226    3      1      
iter:  10  09:42:56  -4.34  -3.85  -610.221068    2      1      
iter:  11  09:44:56  -3.96  -3.87  -610.219578    3      1      
iter:  12  09:46:53  -4.58  -3.98  -610.219679    3      1      
iter:  13  09:48:54  -5.00  -4.09  -610.220495    3      1      
iter:  14  09:50:54  -5.23  -4.32  -610.220190    2      1      
iter:  15  09:52:53  -4.69  -4.41  -610.219885    3      1      
iter:  16  09:54:53  -5.38  -4.65  -610.219986    3      1      
iter:  17  09:56:51  -5.80  -4.60  -610.220221    3      1      
iter:  18  09:58:50  -5.72  -4.80  -610.219992    3      1      
iter:  19  10:00:48  -5.57  -4.88  -610.220015    2      1      
iter:  20  10:02:39  -6.53  -4.97  -610.219986    2      1      
iter:  21  10:04:34  -6.86  -5.11  -610.220022    2      1      
iter:  22  10:06:21  -7.07  -5.23  -610.220003    2      1      
iter:  23  10:08:06  -7.20  -5.28  -610.219999    2      1      
iter:  24  10:09:49  -7.38  -5.46  -610.220014    2      1      
iter:  25  10:11:33  -8.04  -5.53  -610.220013    2      1      

Converged after 25 iterations.

Dipole moment: (-53.287171, -55.706475, 1.090226) |e|*Ang

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

Kinetic:       +655.562368
Potential:     -808.409307
External:        +0.000000
XC:            -488.018324
Entropy (-ST):   -0.387648
Local:          +30.839075
--------------------------
Free energy:   -610.413837
Extrapolated:  -610.220013

Fermi level: -5.53107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.93276    0.21829
  0   297     -5.51138    0.10021
  0   298     -5.39637    0.04586
  0   299     -5.38662    0.04241

  1   296     -5.96037    0.43845
  1   297     -5.56448    0.25901
  1   298     -5.39825    0.09309
  1   299     -5.39039    0.08744



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25695
  1 Ti    0.00000   -0.04951   -3.65398
  2 Ti    0.00000   -0.00356    2.98576
  3 O    -2.48415    0.00352   -0.94024
  4 O     2.48415    0.00352   -0.94024
  5 O    -0.00000    0.00217    1.45115
  6 O    -0.00000    0.01293   -1.51154
  7 Ti   -0.00000    0.02204    1.96151
  8 Ti   -0.00000    0.00080   -1.44628
  9 O    -0.84879    0.06534    0.17776
 10 O     0.84879    0.06534    0.17776
 11 O     0.00000   -0.01231   -0.83885
 12 O     0.00000   -0.08202    0.11953
 13 Ti   -0.00000    0.45500   -0.00990
 14 Ti   -0.00000    0.05441   -0.60349
 15 O    -0.04007   -0.10383    0.06090
 16 O     0.04007   -0.10383    0.06090
 17 O     0.00000   -0.07175   -1.25995
 18 O    -0.00000    0.03555    0.72764
 19 Ti   -0.00000    0.32333   -0.79903
 20 Ru    0.00000   -1.03000    0.18773
 21 O     0.39026   -0.87351    0.11155
 22 O    -0.39026   -0.87351    0.11155
 23 O    -0.00000    0.27876    0.19642
 24 O     0.00000   -0.01038    2.24688
 25 Ti   -0.00000    0.02291   -3.66934
 26 Ti   -0.00000    0.00542    2.98620
 27 O    -2.48158   -0.00089   -0.93865
 28 O     2.48158   -0.00089   -0.93865
 29 O     0.00000   -0.00942    1.37636
 30 O     0.00000   -0.00865   -1.50626
 31 Ti    0.00000   -0.03623    1.96724
 32 Ti   -0.00000    0.18520   -1.68743
 33 O    -0.90212   -0.01004    0.22916
 34 O     0.90212   -0.01004    0.22916
 35 O     0.00000   -0.00642   -0.72727
 36 O    -0.00000    0.03396    0.23125
 37 Ti    0.00000   -0.43648    0.03203
 38 Ti    0.00000   -0.10459   -0.60905
 39 O    -0.10248    0.09113    0.04579
 40 O     0.10248    0.09113    0.04579
 41 O    -0.00000    0.14548    0.44109
 42 O    -0.00000    0.12721    0.59114
 43 Ti    0.00000   -0.58420   -0.93216
 44 Ti    0.00000   -0.88849   -2.85848
 45 O    -0.22441    2.14463    0.93972
 46 O     0.22441    2.14463    0.93972
 47 O    -0.00000    0.35843    0.92363
 48 O    -0.00000    0.00527    2.24173
 49 Ti   -0.00000    0.02548   -3.61977
 50 Ti    0.00000   -0.00181    2.99131
 51 O    -2.48592   -0.00239   -0.94083
 52 O     2.48592   -0.00239   -0.94083
 53 O    -0.00000    0.01699    1.30108
 54 O    -0.00000    0.00053   -1.51137
 55 Ti   -0.00000    0.01379    1.93960
 56 Ti    0.00000   -0.19303   -1.57547
 57 O    -0.83380   -0.02658    0.12903
 58 O     0.83380   -0.02658    0.12903
 59 O    -0.00000    0.07176   -0.72138
 60 O     0.00000   -0.05174    0.25519
 61 Ti   -0.00000    0.00912   -0.53609
 62 Ti   -0.00000    0.10874   -0.63495
 63 O    -0.00518    0.02373    0.16353
 64 O     0.00518    0.02373    0.16353
 65 O     0.00000   -0.14267    0.61582
 66 O     0.00000   -0.36294    0.66780
 67 Ti   -0.00000    0.37585   -0.95069
 68 Ti   -0.00000    2.53468   -1.11744
 69 O    -0.46076   -1.49960    1.09666
 70 O     0.46076   -1.49960    1.09666
 71 O     0.00000   -0.64348    0.44755
 72 N    -0.00000    0.22417   -0.23118
 73 N     0.00000   -0.24292    0.33674
 74 O    -0.00000    0.10117   -0.05857

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.070887   24.537484    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.121264   25.673751    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.186364   26.864481    ( 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  10:16:16  -2.60   +inf  -610.219953    3      1      
iter:   2  10:18:12  -3.18  -4.04  -610.222283    3      1      
iter:   3  10:20:12  -3.51  -4.08  -610.222912    2      1      
iter:   4  10:22:18  -3.68  -4.08  -610.223082    3      1      
iter:   5  10:24:17  -3.83  -4.00  -610.224469    3      1      
iter:   6  10:26:18  -4.32  -4.06  -610.223115    3      1      
iter:   7  10:28:18  -4.52  -4.23  -610.222777    3      1      
iter:   8  10:30:14  -4.60  -4.25  -610.223553    3      1      
iter:   9  10:32:12  -5.22  -4.18  -610.222593    3      1      
iter:  10  10:34:10  -5.23  -4.13  -610.222683    2      1      
iter:  11  10:36:10  -5.32  -4.40  -610.222394    3      1      
iter:  12  10:38:08  -5.40  -4.54  -610.223246    3      1      
iter:  13  10:40:12  -5.59  -4.87  -610.222911    2      1      
iter:  14  10:42:12  -6.39  -5.08  -610.222912    2      1      
iter:  15  10:44:12  -6.71  -5.16  -610.222917    2      1      
iter:  16  10:46:09  -6.55  -5.25  -610.222970    2      1      
iter:  17  10:48:10  -7.14  -5.25  -610.222949    2      1      
iter:  18  10:50:05  -6.88  -5.36  -610.222946    2      1      
iter:  19  10:51:57  -7.85  -5.47  -610.222930    2      1      

Converged after 19 iterations.

Dipole moment: (-53.287169, -55.715799, 1.091557) |e|*Ang

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

Kinetic:       +655.554209
Potential:     -808.402469
External:        +0.000000
XC:            -488.018823
Entropy (-ST):   -0.387660
Local:          +30.837984
--------------------------
Free energy:   -610.416760
Extrapolated:  -610.222930

Fermi level: -5.52985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.93156    0.21829
  0   297     -5.51011    0.10018
  0   298     -5.39512    0.04585
  0   299     -5.38551    0.04245

  1   296     -5.95915    0.43845
  1   297     -5.56327    0.25901
  1   298     -5.39707    0.09312
  1   299     -5.38914    0.08742



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25673
  1 Ti    0.00000   -0.04952   -3.65447
  2 Ti    0.00000   -0.00356    2.98546
  3 O    -2.48417    0.00351   -0.94048
  4 O     2.48417    0.00351   -0.94048
  5 O    -0.00000    0.00216    1.45093
  6 O    -0.00000    0.01292   -1.51154
  7 Ti   -0.00000    0.02204    1.96154
  8 Ti   -0.00000    0.00079   -1.44621
  9 O    -0.84875    0.06533    0.17770
 10 O     0.84875    0.06533    0.17770
 11 O     0.00000   -0.01231   -0.83891
 12 O     0.00000   -0.08207    0.11946
 13 Ti   -0.00000    0.45510   -0.00956
 14 Ti   -0.00000    0.05448   -0.60320
 15 O    -0.04006   -0.10385    0.06100
 16 O     0.04006   -0.10385    0.06100
 17 O     0.00000   -0.07168   -1.25890
 18 O    -0.00000    0.03548    0.72802
 19 Ti   -0.00000    0.32373   -0.79927
 20 Ru    0.00000   -1.03067    0.18563
 21 O     0.39043   -0.87344    0.11089
 22 O    -0.39043   -0.87344    0.11089
 23 O    -0.00000    0.27866    0.19606
 24 O     0.00000   -0.01038    2.24665
 25 Ti   -0.00000    0.02291   -3.66983
 26 Ti   -0.00000    0.00542    2.98590
 27 O    -2.48160   -0.00088   -0.93889
 28 O     2.48160   -0.00088   -0.93889
 29 O     0.00000   -0.00941    1.37616
 30 O     0.00000   -0.00863   -1.50627
 31 Ti    0.00000   -0.03624    1.96727
 32 Ti   -0.00000    0.18517   -1.68737
 33 O    -0.90209   -0.01003    0.22911
 34 O     0.90209   -0.01003    0.22911
 35 O     0.00000   -0.00643   -0.72734
 36 O    -0.00000    0.03408    0.23120
 37 Ti    0.00000   -0.43658    0.03238
 38 Ti    0.00000   -0.10463   -0.60875
 39 O    -0.10247    0.09112    0.04594
 40 O     0.10247    0.09112    0.04594
 41 O    -0.00000    0.14543    0.44116
 42 O    -0.00000    0.12715    0.59137
 43 Ti    0.00000   -0.58406   -0.93208
 44 Ti    0.00000   -0.88830   -2.85894
 45 O    -0.22455    2.14446    0.93953
 46 O     0.22455    2.14446    0.93953
 47 O    -0.00000    0.35866    0.92341
 48 O    -0.00000    0.00527    2.24151
 49 Ti   -0.00000    0.02548   -3.62027
 50 Ti    0.00000   -0.00181    2.99101
 51 O    -2.48593   -0.00239   -0.94108
 52 O     2.48593   -0.00239   -0.94108
 53 O    -0.00000    0.01699    1.30089
 54 O    -0.00000    0.00053   -1.51138
 55 Ti   -0.00000    0.01381    1.93962
 56 Ti    0.00000   -0.19300   -1.57542
 57 O    -0.83374   -0.02657    0.12896
 58 O     0.83374   -0.02657    0.12896
 59 O    -0.00000    0.07177   -0.72142
 60 O     0.00000   -0.05181    0.25510
 61 Ti   -0.00000    0.00906   -0.53587
 62 Ti   -0.00000    0.10872   -0.63475
 63 O    -0.00514    0.02375    0.16359
 64 O     0.00514    0.02375    0.16359
 65 O     0.00000   -0.14264    0.61610
 66 O     0.00000   -0.36281    0.66810
 67 Ti   -0.00000    0.37532   -0.95070
 68 Ti   -0.00000    2.53506   -1.11756
 69 O    -0.46066   -1.49954    1.09675
 70 O     0.46066   -1.49954    1.09675
 71 O     0.00000   -0.64358    0.44788
 72 N    -0.00000    0.09107   -0.18505
 73 N    -0.00000    0.09008    0.28603
 74 O     0.00000   -0.00978   -0.01982

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N                 
                                  
          OTi   N 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    1.073098   24.536878    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.118461   25.674913    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.189259   26.865627    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:04:07  -3.79   +inf  -610.218793    3      1      
iter:   2  11:06:07  -4.38  -3.84  -610.223642    3      1      
iter:   3  11:08:08  -4.73  -3.94  -610.222665    2      1      
iter:   4  11:10:07  -4.95  -4.14  -610.223013    2      1      
iter:   5  11:12:03  -5.03  -4.24  -610.222952    3      1      
iter:   6  11:14:02  -5.04  -4.46  -610.222926    3      1      
iter:   7  11:16:01  -5.26  -4.59  -610.223049    3      1      
iter:   8  11:18:03  -5.94  -4.61  -610.222914    2      1      
iter:   9  11:20:04  -6.14  -4.76  -610.222998    3      1      
iter:  10  11:22:04  -6.10  -4.77  -610.223032    3      1      
iter:  11  11:24:05  -6.70  -4.82  -610.223011    2      1      
iter:  12  11:26:04  -6.61  -4.87  -610.222998    2      1      
iter:  13  11:28:05  -6.74  -5.05  -610.223031    2      1      
iter:  14  11:30:05  -7.12  -5.11  -610.223017    2      1      
iter:  15  11:32:05  -6.78  -5.36  -610.223002    2      1      
iter:  16  11:34:02  -6.90  -5.33  -610.223018    2      1      
iter:  17  11:35:42  -7.78  -5.46  -610.223007    2      1      

Converged after 17 iterations.

Dipole moment: (-53.287152, -55.714697, 1.092493) |e|*Ang

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

Kinetic:       +655.316588
Potential:     -808.219111
External:        +0.000000
XC:            -487.964387
Entropy (-ST):   -0.387638
Local:          +30.837722
--------------------------
Free energy:   -610.416825
Extrapolated:  -610.223007

Fermi level: -5.52898

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.93074    0.21829
  0   297     -5.50924    0.10018
  0   298     -5.39426    0.04585
  0   299     -5.38463    0.04245

  1   296     -5.95834    0.43846
  1   297     -5.56241    0.25902
  1   298     -5.39617    0.09310
  1   299     -5.38828    0.08742



Forces in eV/Ang:
  0 O    -0.00000    0.00618    2.25695
  1 Ti    0.00000   -0.04951   -3.65397
  2 Ti    0.00000   -0.00356    2.98578
  3 O    -2.48427    0.00352   -0.94031
  4 O     2.48427    0.00352   -0.94031
  5 O    -0.00000    0.00216    1.45114
  6 O    -0.00000    0.01292   -1.51160
  7 Ti   -0.00000    0.02203    1.96150
  8 Ti   -0.00000    0.00081   -1.44608
  9 O    -0.84874    0.06534    0.17770
 10 O     0.84874    0.06534    0.17770
 11 O     0.00000   -0.01231   -0.83903
 12 O     0.00000   -0.08201    0.11934
 13 Ti   -0.00000    0.45494   -0.00999
 14 Ti   -0.00000    0.05453   -0.60355
 15 O    -0.04003   -0.10383    0.06085
 16 O     0.04003   -0.10383    0.06085
 17 O     0.00000   -0.07160   -1.25949
 18 O    -0.00000    0.03562    0.72741
 19 Ti   -0.00000    0.32384   -0.79974
 20 Ru    0.00000   -1.03039    0.18569
 21 O     0.39034   -0.87361    0.11022
 22 O    -0.39034   -0.87361    0.11022
 23 O    -0.00000    0.27859    0.19497
 24 O     0.00000   -0.01038    2.24686
 25 Ti   -0.00000    0.02290   -3.66934
 26 Ti   -0.00000    0.00542    2.98622
 27 O    -2.48170   -0.00089   -0.93872
 28 O     2.48170   -0.00089   -0.93872
 29 O     0.00000   -0.00942    1.37635
 30 O     0.00000   -0.00865   -1.50633
 31 Ti    0.00000   -0.03622    1.96726
 32 Ti   -0.00000    0.18520   -1.68717
 33 O    -0.90208   -0.01004    0.22911
 34 O     0.90208   -0.01004    0.22911
 35 O     0.00000   -0.00642   -0.72743
 36 O    -0.00000    0.03403    0.23105
 37 Ti    0.00000   -0.43646    0.03196
 38 Ti    0.00000   -0.10461   -0.60908
 39 O    -0.10245    0.09116    0.04581
 40 O     0.10245    0.09116    0.04581
 41 O    -0.00000    0.14540    0.44096
 42 O    -0.00000    0.12716    0.59097
 43 Ti    0.00000   -0.58393   -0.93255
 44 Ti    0.00000   -0.88857   -2.85814
 45 O    -0.22454    2.14471    0.93846
 46 O     0.22454    2.14471    0.93846
 47 O    -0.00000    0.35883    0.92240
 48 O    -0.00000    0.00527    2.24172
 49 Ti   -0.00000    0.02548   -3.61977
 50 Ti    0.00000   -0.00181    2.99133
 51 O    -2.48604   -0.00239   -0.94091
 52 O     2.48604   -0.00239   -0.94091
 53 O    -0.00000    0.01700    1.30108
 54 O    -0.00000    0.00054   -1.51143
 55 Ti   -0.00000    0.01379    1.93964
 56 Ti    0.00000   -0.19305   -1.57524
 57 O    -0.83375   -0.02657    0.12898
 58 O     0.83375   -0.02657    0.12898
 59 O    -0.00000    0.07176   -0.72156
 60 O     0.00000   -0.05182    0.25499
 61 Ti   -0.00000    0.00919   -0.53634
 62 Ti   -0.00000    0.10865   -0.63511
 63 O    -0.00516    0.02371    0.16349
 64 O     0.00516    0.02371    0.16349
 65 O     0.00000   -0.14268    0.61566
 66 O     0.00000   -0.36291    0.66754
 67 Ti   -0.00000    0.37507   -0.95116
 68 Ti   -0.00000    2.53484   -1.11784
 69 O    -0.46075   -1.49969    1.09624
 70 O     0.46075   -1.49969    1.09624
 71 O     0.00000   -0.64374    0.44718
 72 N    -0.00000    0.06786   -0.00216
 73 N    -0.00000    0.15070    0.14397
 74 O     0.00000   -0.04885   -0.03999

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.075546   24.537287    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.117419   25.675642    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.191114   26.866185    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:59:38  -4.27   +inf  -610.222725    3      1      
iter:   2  12:01:33  -4.85  -4.72  -610.222834    2      1      
iter:   3  12:03:32  -5.20  -4.75  -610.222843    2      1      
iter:   4  12:05:29  -5.46  -4.74  -610.222993    2      1      
iter:   5  12:07:24  -5.50  -4.80  -610.223011    3      1      
iter:   6  12:09:19  -6.04  -4.86  -610.222925    2      1      
iter:   7  12:11:16  -6.29  -4.99  -610.222917    2      1      
iter:   8  12:13:15  -6.30  -5.07  -610.223035    2      1      
iter:   9  12:15:15  -6.47  -5.01  -610.223037    2      1      
iter:  10  12:17:13  -7.06  -5.07  -610.222929    2      1      
iter:  11  12:19:07  -7.17  -5.18  -610.222884    2      1      
iter:  12  12:21:05  -7.87  -5.39  -610.222932    2      1      

Converged after 12 iterations.

Dipole moment: (-53.287168, -55.710134, 1.092882) |e|*Ang

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

Kinetic:       +655.286252
Potential:     -808.193443
External:        +0.000000
XC:            -487.959721
Entropy (-ST):   -0.387643
Local:          +30.837801
--------------------------
Free energy:   -610.416753
Extrapolated:  -610.222932

Fermi level: -5.52852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.93026    0.21829
  0   297     -5.50878    0.10018
  0   298     -5.39382    0.04586
  0   299     -5.38415    0.04244

  1   296     -5.95785    0.43846
  1   297     -5.56193    0.25901
  1   298     -5.39569    0.09309
  1   299     -5.38784    0.08744



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25708
  1 Ti    0.00000   -0.04952   -3.65393
  2 Ti    0.00000   -0.00356    2.98586
  3 O    -2.48419    0.00352   -0.94014
  4 O     2.48419    0.00352   -0.94014
  5 O    -0.00000    0.00217    1.45123
  6 O    -0.00000    0.01293   -1.51147
  7 Ti   -0.00000    0.02204    1.96158
  8 Ti   -0.00000    0.00077   -1.44636
  9 O    -0.84876    0.06534    0.17776
 10 O     0.84876    0.06534    0.17776
 11 O     0.00000   -0.01231   -0.83884
 12 O     0.00000   -0.08207    0.11957
 13 Ti   -0.00000    0.45504   -0.00966
 14 Ti   -0.00000    0.05445   -0.60307
 15 O    -0.03999   -0.10379    0.06089
 16 O     0.03999   -0.10379    0.06089
 17 O     0.00000   -0.07166   -1.25958
 18 O    -0.00000    0.03551    0.72756
 19 Ti   -0.00000    0.32419   -0.80023
 20 Ru    0.00000   -1.03013    0.18591
 21 O     0.39033   -0.87346    0.11040
 22 O    -0.39033   -0.87346    0.11040
 23 O    -0.00000    0.27869    0.19514
 24 O     0.00000   -0.01038    2.24702
 25 Ti   -0.00000    0.02291   -3.66930
 26 Ti   -0.00000    0.00543    2.98630
 27 O    -2.48162   -0.00089   -0.93855
 28 O     2.48162   -0.00089   -0.93855
 29 O     0.00000   -0.00942    1.37644
 30 O     0.00000   -0.00864   -1.50620
 31 Ti    0.00000   -0.03625    1.96728
 32 Ti   -0.00000    0.18517   -1.68758
 33 O    -0.90209   -0.01004    0.22916
 34 O     0.90209   -0.01004    0.22916
 35 O     0.00000   -0.00644   -0.72731
 36 O    -0.00000    0.03396    0.23131
 37 Ti    0.00000   -0.43635    0.03252
 38 Ti    0.00000   -0.10463   -0.60850
 39 O    -0.10237    0.09111    0.04584
 40 O     0.10237    0.09111    0.04584
 41 O    -0.00000    0.14540    0.44142
 42 O    -0.00000    0.12722    0.59110
 43 Ti    0.00000   -0.58399   -0.93259
 44 Ti    0.00000   -0.88922   -2.85972
 45 O    -0.22473    2.14471    0.93872
 46 O     0.22473    2.14471    0.93872
 47 O    -0.00000    0.35866    0.92248
 48 O    -0.00000    0.00527    2.24186
 49 Ti   -0.00000    0.02548   -3.61973
 50 Ti    0.00000   -0.00182    2.99141
 51 O    -2.48595   -0.00239   -0.94075
 52 O     2.48595   -0.00239   -0.94075
 53 O    -0.00000    0.01699    1.30116
 54 O    -0.00000    0.00052   -1.51130
 55 Ti   -0.00000    0.01381    1.93961
 56 Ti    0.00000   -0.19298   -1.57558
 57 O    -0.83375   -0.02658    0.12899
 58 O     0.83375   -0.02658    0.12899
 59 O    -0.00000    0.07179   -0.72140
 60 O     0.00000   -0.05171    0.25515
 61 Ti   -0.00000    0.00890   -0.53562
 62 Ti   -0.00000    0.10875   -0.63453
 63 O    -0.00506    0.02371    0.16356
 64 O     0.00506    0.02371    0.16356
 65 O     0.00000   -0.14271    0.61590
 66 O     0.00000   -0.36291    0.66767
 67 Ti   -0.00000    0.37488   -0.95189
 68 Ti   -0.00000    2.53489   -1.11870
 69 O    -0.46078   -1.49982    1.09591
 70 O     0.46078   -1.49982    1.09591
 71 O     0.00000   -0.64356    0.44721
 72 N    -0.00000    0.03094    0.01441
 73 N    -0.00000    0.20259    0.12826
 74 O     0.00000   -0.08409   -0.03434

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.077883   24.537860    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.118548   25.676796    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.191913   26.866870    ( 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  12:54:49  -4.63   +inf  -610.222942    3      1      
iter:   2  12:56:47  -5.41  -4.60  -610.223372    2      1      
iter:   3  12:58:42  -5.90  -4.65  -610.223245    2      1      
iter:   4  13:00:35  -6.22  -4.77  -610.223329    2      1      
iter:   5  13:02:36  -6.21  -4.97  -610.223240    2      1      
iter:   6  13:04:36  -6.26  -5.04  -610.223231    2      1      
iter:   7  13:06:35  -6.70  -5.24  -610.223307    2      1      
iter:   8  13:08:33  -7.16  -5.38  -610.223277    2      1      
iter:   9  13:10:33  -7.14  -5.45  -610.223294    2      1      
iter:  10  13:12:29  -7.74  -5.51  -610.223280    2      1      

Converged after 10 iterations.

Dipole moment: (-53.287164, -55.703448, 1.094672) |e|*Ang

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

Kinetic:       +655.253643
Potential:     -808.166846
External:        +0.000000
XC:            -487.953617
Entropy (-ST):   -0.387621
Local:          +30.837350
--------------------------
Free energy:   -610.417091
Extrapolated:  -610.223280

Fermi level: -5.52693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92872    0.21829
  0   297     -5.50721    0.10019
  0   298     -5.39223    0.04586
  0   299     -5.38255    0.04243

  1   296     -5.95632    0.43846
  1   297     -5.56036    0.25902
  1   298     -5.39410    0.09308
  1   299     -5.38625    0.08744



Forces in eV/Ang:
  0 O    -0.00000    0.00618    2.25679
  1 Ti    0.00000   -0.04951   -3.65404
  2 Ti    0.00000   -0.00356    2.98570
  3 O    -2.48416    0.00352   -0.94044
  4 O     2.48416    0.00352   -0.94044
  5 O    -0.00000    0.00216    1.45095
  6 O    -0.00000    0.01292   -1.51165
  7 Ti   -0.00000    0.02208    1.96149
  8 Ti   -0.00000    0.00082   -1.44622
  9 O    -0.84881    0.06534    0.17766
 10 O     0.84881    0.06534    0.17766
 11 O     0.00000   -0.01231   -0.83890
 12 O     0.00000   -0.08203    0.11942
 13 Ti   -0.00000    0.45507   -0.00993
 14 Ti   -0.00000    0.05455   -0.60346
 15 O    -0.04006   -0.10382    0.06092
 16 O     0.04006   -0.10382    0.06092
 17 O     0.00000   -0.07167   -1.25958
 18 O    -0.00000    0.03555    0.72763
 19 Ti   -0.00000    0.32424   -0.79896
 20 Ru    0.00000   -1.02979    0.18616
 21 O     0.39031   -0.87371    0.11125
 22 O    -0.39031   -0.87371    0.11125
 23 O    -0.00000    0.27835    0.19571
 24 O     0.00000   -0.01038    2.24671
 25 Ti   -0.00000    0.02290   -3.66941
 26 Ti   -0.00000    0.00541    2.98612
 27 O    -2.48159   -0.00089   -0.93885
 28 O     2.48159   -0.00089   -0.93885
 29 O     0.00000   -0.00942    1.37615
 30 O     0.00000   -0.00865   -1.50637
 31 Ti    0.00000   -0.03626    1.96726
 32 Ti   -0.00000    0.18516   -1.68736
 33 O    -0.90214   -0.01004    0.22908
 34 O     0.90214   -0.01004    0.22908
 35 O     0.00000   -0.00643   -0.72732
 36 O    -0.00000    0.03401    0.23115
 37 Ti    0.00000   -0.43656    0.03204
 38 Ti    0.00000   -0.10468   -0.60899
 39 O    -0.10248    0.09113    0.04586
 40 O     0.10248    0.09113    0.04586
 41 O    -0.00000    0.14545    0.44101
 42 O    -0.00000    0.12719    0.59113
 43 Ti    0.00000   -0.58417   -0.93185
 44 Ti    0.00000   -0.88882   -2.85746
 45 O    -0.22446    2.14469    0.93869
 46 O     0.22446    2.14469    0.93869
 47 O    -0.00000    0.35891    0.92325
 48 O    -0.00000    0.00527    2.24156
 49 Ti   -0.00000    0.02548   -3.61985
 50 Ti    0.00000   -0.00180    2.99123
 51 O    -2.48592   -0.00239   -0.94104
 52 O     2.48592   -0.00239   -0.94104
 53 O    -0.00000    0.01699    1.30088
 54 O    -0.00000    0.00054   -1.51148
 55 Ti   -0.00000    0.01378    1.93960
 56 Ti    0.00000   -0.19301   -1.57544
 57 O    -0.83381   -0.02658    0.12893
 58 O     0.83381   -0.02658    0.12893
 59 O    -0.00000    0.07177   -0.72143
 60 O     0.00000   -0.05177    0.25506
 61 Ti   -0.00000    0.00912   -0.53617
 62 Ti   -0.00000    0.10870   -0.63505
 63 O    -0.00517    0.02373    0.16356
 64 O     0.00517    0.02373    0.16356
 65 O     0.00000   -0.14266    0.61585
 66 O     0.00000   -0.36293    0.66773
 67 Ti   -0.00000    0.37491   -0.95061
 68 Ti   -0.00000    2.53481   -1.11740
 69 O    -0.46072   -1.49955    1.09677
 70 O     0.46072   -1.49955    1.09677
 71 O     0.00000   -0.64359    0.44827
 72 N    -0.00000    0.01857    0.07224
 73 N    -0.00000    0.17908    0.03933
 74 O     0.00000   -0.08576    0.00037

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.079787   24.538833    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.122005   25.678129    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.191127   26.868072    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:34:19  -4.11   +inf  -610.223878    3      1      
iter:   2  13:36:20  -4.75  -4.53  -610.224228    2      1      
iter:   3  13:38:17  -5.14  -4.56  -610.224060    2      1      
iter:   4  13:40:15  -5.45  -4.69  -610.224068    2      1      
iter:   5  13:42:11  -5.75  -4.70  -610.224088    2      1      
iter:   6  13:44:07  -5.39  -4.63  -610.224145    2      1      
iter:   7  13:46:00  -5.18  -4.58  -610.224076    3      1      
iter:   8  13:47:53  -5.95  -4.80  -610.224003    2      1      
iter:   9  13:49:49  -5.85  -4.82  -610.224098    2      1      
iter:  10  13:51:46  -6.45  -4.96  -610.224080    2      1      
iter:  11  13:53:44  -6.38  -5.11  -610.224069    2      1      
iter:  12  13:55:43  -6.90  -5.15  -610.224069    2      1      
iter:  13  13:57:41  -6.83  -5.16  -610.224079    2      1      
iter:  14  13:59:39  -6.75  -5.23  -610.224052    2      1      
iter:  15  14:01:36  -7.01  -5.30  -610.224079    2      1      
iter:  16  14:03:29  -6.45  -5.49  -610.224065    2      1      
iter:  17  14:05:17  -6.73  -5.59  -610.224069    2      1      
iter:  18  14:07:06  -7.75  -5.75  -610.224069    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287163, -55.694566, 1.095976) |e|*Ang

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

Kinetic:       +655.227970
Potential:     -808.144969
External:        +0.000000
XC:            -487.950045
Entropy (-ST):   -0.387590
Local:          +30.836770
--------------------------
Free energy:   -610.417864
Extrapolated:  -610.224069

Fermi level: -5.52555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92746    0.21830
  0   297     -5.50585    0.10020
  0   298     -5.39085    0.04586
  0   299     -5.38113    0.04242

  1   296     -5.95505    0.43846
  1   297     -5.55897    0.25901
  1   298     -5.39271    0.09307
  1   299     -5.38487    0.08744



Forces in eV/Ang:
  0 O    -0.00000    0.00618    2.25673
  1 Ti    0.00000   -0.04952   -3.65430
  2 Ti    0.00000   -0.00356    2.98571
  3 O    -2.48418    0.00352   -0.94049
  4 O     2.48418    0.00352   -0.94049
  5 O    -0.00000    0.00216    1.45090
  6 O    -0.00000    0.01293   -1.51168
  7 Ti   -0.00000    0.02206    1.96168
  8 Ti   -0.00000    0.00080   -1.44608
  9 O    -0.84877    0.06533    0.17768
 10 O     0.84877    0.06533    0.17768
 11 O     0.00000   -0.01231   -0.83895
 12 O     0.00000   -0.08203    0.11941
 13 Ti   -0.00000    0.45517   -0.00957
 14 Ti   -0.00000    0.05449   -0.60308
 15 O    -0.04005   -0.10383    0.06094
 16 O     0.04005   -0.10383    0.06094
 17 O     0.00000   -0.07171   -1.25974
 18 O    -0.00000    0.03552    0.72767
 19 Ti   -0.00000    0.32427   -0.79916
 20 Ru    0.00000   -1.02941    0.18622
 21 O     0.39023   -0.87365    0.11137
 22 O    -0.39023   -0.87365    0.11137
 23 O    -0.00000    0.27847    0.19537
 24 O     0.00000   -0.01038    2.24666
 25 Ti   -0.00000    0.02291   -3.66967
 26 Ti   -0.00000    0.00542    2.98615
 27 O    -2.48161   -0.00089   -0.93890
 28 O     2.48161   -0.00089   -0.93890
 29 O     0.00000   -0.00941    1.37612
 30 O     0.00000   -0.00864   -1.50640
 31 Ti    0.00000   -0.03624    1.96742
 32 Ti   -0.00000    0.18517   -1.68726
 33 O    -0.90210   -0.01003    0.22909
 34 O     0.90210   -0.01003    0.22909
 35 O     0.00000   -0.00642   -0.72738
 36 O    -0.00000    0.03404    0.23113
 37 Ti    0.00000   -0.43657    0.03250
 38 Ti    0.00000   -0.10466   -0.60857
 39 O    -0.10244    0.09113    0.04588
 40 O     0.10244    0.09113    0.04588
 41 O    -0.00000    0.14548    0.44125
 42 O    -0.00000    0.12726    0.59115
 43 Ti    0.00000   -0.58438   -0.93182
 44 Ti    0.00000   -0.88944   -2.85796
 45 O    -0.22444    2.14477    0.93862
 46 O     0.22444    2.14477    0.93862
 47 O    -0.00000    0.35895    0.92329
 48 O    -0.00000    0.00527    2.24151
 49 Ti   -0.00000    0.02548   -3.62010
 50 Ti    0.00000   -0.00181    2.99126
 51 O    -2.48594   -0.00239   -0.94109
 52 O     2.48594   -0.00239   -0.94109
 53 O    -0.00000    0.01699    1.30084
 54 O    -0.00000    0.00053   -1.51151
 55 Ti   -0.00000    0.01379    1.93975
 56 Ti    0.00000   -0.19300   -1.57531
 57 O    -0.83377   -0.02658    0.12895
 58 O     0.83377   -0.02658    0.12895
 59 O    -0.00000    0.07177   -0.72148
 60 O     0.00000   -0.05181    0.25501
 61 Ti   -0.00000    0.00899   -0.53576
 62 Ti   -0.00000    0.10873   -0.63464
 63 O    -0.00512    0.02373    0.16358
 64 O     0.00512    0.02373    0.16358
 65 O     0.00000   -0.14270    0.61588
 66 O     0.00000   -0.36293    0.66785
 67 Ti   -0.00000    0.37513   -0.95094
 68 Ti   -0.00000    2.53474   -1.11792
 69 O    -0.46076   -1.49960    1.09668
 70 O     0.46076   -1.49960    1.09668
 71 O     0.00000   -0.64376    0.44791
 72 N    -0.00000    0.03372    0.11749
 73 N    -0.00000    0.12093   -0.02952
 74 O     0.00000   -0.06266    0.02012

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.080379   24.539812    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.125113   25.678430    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.189455   26.868479    ( 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  14:32:23  -4.10   +inf  -610.226571    3      1      
iter:   2  14:34:18  -4.67  -4.20  -610.224743    3      1      
iter:   3  14:36:14  -5.02  -4.29  -610.224984    2      1      
iter:   4  14:38:11  -5.25  -4.47  -610.224704    2      1      
iter:   5  14:40:08  -5.28  -4.56  -610.224820    3      1      
iter:   6  14:42:02  -5.26  -4.72  -610.224297    2      1      
iter:   7  14:43:59  -6.02  -4.77  -610.224528    2      1      
iter:   8  14:45:54  -6.33  -4.93  -610.224540    2      1      
iter:   9  14:47:50  -6.54  -4.95  -610.224585    2      1      
iter:  10  14:49:44  -6.59  -5.04  -610.224564    2      1      
iter:  11  14:51:39  -6.85  -5.10  -610.224573    2      1      
iter:  12  14:53:38  -7.12  -5.20  -610.224552    2      1      
iter:  13  14:55:34  -7.31  -5.29  -610.224527    2      1      
iter:  14  14:57:30  -7.77  -5.44  -610.224545    2      1      

Converged after 14 iterations.

Dipole moment: (-53.287162, -55.689253, 1.095992) |e|*Ang

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

Kinetic:       +655.318511
Potential:     -808.214761
External:        +0.000000
XC:            -487.971043
Entropy (-ST):   -0.387613
Local:          +30.836554
--------------------------
Free energy:   -610.418352
Extrapolated:  -610.224545

Fermi level: -5.52560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92742    0.21830
  0   297     -5.50591    0.10021
  0   298     -5.39091    0.04586
  0   299     -5.38117    0.04242

  1   296     -5.95504    0.43846
  1   297     -5.55901    0.25900
  1   298     -5.39276    0.09308
  1   299     -5.38492    0.08744



Forces in eV/Ang:
  0 O    -0.00000    0.00618    2.25687
  1 Ti    0.00000   -0.04951   -3.65378
  2 Ti    0.00000   -0.00356    2.98609
  3 O    -2.48415    0.00352   -0.94048
  4 O     2.48415    0.00352   -0.94048
  5 O    -0.00000    0.00216    1.45071
  6 O    -0.00000    0.01292   -1.51179
  7 Ti   -0.00000    0.02206    1.96151
  8 Ti   -0.00000    0.00079   -1.44623
  9 O    -0.84876    0.06533    0.17765
 10 O     0.84876    0.06533    0.17765
 11 O     0.00000   -0.01231   -0.83882
 12 O     0.00000   -0.08205    0.11951
 13 Ti   -0.00000    0.45497   -0.00995
 14 Ti   -0.00000    0.05456   -0.60333
 15 O    -0.04011   -0.10384    0.06099
 16 O     0.04011   -0.10384    0.06099
 17 O     0.00000   -0.07168   -1.25959
 18 O    -0.00000    0.03554    0.72802
 19 Ti   -0.00000    0.32420   -0.79973
 20 Ru    0.00000   -1.02887    0.18577
 21 O     0.39021   -0.87366    0.11192
 22 O    -0.39021   -0.87366    0.11192
 23 O    -0.00000    0.27849    0.19524
 24 O     0.00000   -0.01038    2.24679
 25 Ti   -0.00000    0.02290   -3.66915
 26 Ti   -0.00000    0.00542    2.98653
 27 O    -2.48158   -0.00089   -0.93889
 28 O     2.48158   -0.00089   -0.93889
 29 O     0.00000   -0.00941    1.37591
 30 O     0.00000   -0.00864   -1.50650
 31 Ti    0.00000   -0.03625    1.96726
 32 Ti   -0.00000    0.18517   -1.68736
 33 O    -0.90209   -0.01004    0.22906
 34 O     0.90209   -0.01004    0.22906
 35 O     0.00000   -0.00642   -0.72725
 36 O    -0.00000    0.03401    0.23123
 37 Ti    0.00000   -0.43632    0.03217
 38 Ti    0.00000   -0.10463   -0.60876
 39 O    -0.10252    0.09113    0.04594
 40 O     0.10252    0.09113    0.04594
 41 O    -0.00000    0.14546    0.44140
 42 O    -0.00000    0.12724    0.59150
 43 Ti    0.00000   -0.58424   -0.93237
 44 Ti    0.00000   -0.88930   -2.85877
 45 O    -0.22436    2.14459    0.93894
 46 O     0.22436    2.14459    0.93894
 47 O    -0.00000    0.35902    0.92371
 48 O    -0.00000    0.00527    2.24165
 49 Ti   -0.00000    0.02548   -3.61958
 50 Ti    0.00000   -0.00181    2.99164
 51 O    -2.48591   -0.00239   -0.94108
 52 O     2.48591   -0.00239   -0.94108
 53 O    -0.00000    0.01699    1.30065
 54 O    -0.00000    0.00054   -1.51161
 55 Ti   -0.00000    0.01380    1.93962
 56 Ti    0.00000   -0.19300   -1.57543
 57 O    -0.83376   -0.02657    0.12893
 58 O     0.83376   -0.02657    0.12893
 59 O    -0.00000    0.07177   -0.72134
 60 O     0.00000   -0.05177    0.25512
 61 Ti   -0.00000    0.00894   -0.53604
 62 Ti   -0.00000    0.10863   -0.63491
 63 O    -0.00520    0.02374    0.16362
 64 O     0.00520    0.02374    0.16362
 65 O     0.00000   -0.14266    0.61611
 66 O     0.00000   -0.36296    0.66819
 67 Ti   -0.00000    0.37498   -0.95115
 68 Ti   -0.00000    2.53463   -1.11820
 69 O    -0.46070   -1.49941    1.09724
 70 O     0.46070   -1.49941    1.09724
 71 O     0.00000   -0.64364    0.44801
 72 N    -0.00000    0.05768    0.04530
 73 N    -0.00000    0.05468    0.02677
 74 O     0.00000   -0.02573    0.03061

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.081830   24.541147    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.129685   25.679777    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.186824   26.869780    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:24:18  -3.75   +inf  -610.225515    3      1      
iter:   2  15:26:19  -4.35  -4.42  -610.225046    2      1      
iter:   3  15:28:19  -4.70  -4.47  -610.225095    2      1      
iter:   4  15:30:21  -4.99  -4.52  -610.225193    2      1      
iter:   5  15:32:22  -4.82  -4.48  -610.224752    2      1      
iter:   6  15:34:20  -5.36  -4.65  -610.224931    2      1      
iter:   7  15:36:18  -5.67  -4.69  -610.224905    2      1      
iter:   8  15:38:22  -6.03  -4.71  -610.224990    2      1      
iter:   9  15:40:25  -5.40  -4.75  -610.224801    2      1      
iter:  10  15:42:27  -5.91  -4.50  -610.224968    3      1      
iter:  11  15:44:28  -5.15  -4.61  -610.224943    2      1      
iter:  12  15:46:24  -5.99  -4.93  -610.224963    2      1      
iter:  13  15:48:20  -5.87  -4.98  -610.224930    2      1      
iter:  14  15:50:16  -6.70  -5.08  -610.224986    2      1      
iter:  15  15:52:12  -5.94  -5.16  -610.224995    2      1      
iter:  16  15:54:12  -6.41  -5.09  -610.224975    2      1      
iter:  17  15:56:06  -5.59  -5.23  -610.224957    2      1      
iter:  18  15:58:00  -5.83  -5.17  -610.224979    2      1      
iter:  19  15:59:48  -6.75  -5.25  -610.224955    2      1      
iter:  20  16:01:34  -6.16  -5.49  -610.224958    2      1      
iter:  21  16:03:15  -7.14  -5.75  -610.224958    2      1      
iter:  22  16:04:55  -7.62  -5.83  -610.224965    2      1      

Converged after 22 iterations.

Dipole moment: (-53.287155, -55.681089, 1.096662) |e|*Ang

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

Kinetic:       +655.346882
Potential:     -808.238093
External:        +0.000000
XC:            -487.976338
Entropy (-ST):   -0.387567
Local:          +30.836367
--------------------------
Free energy:   -610.418749
Extrapolated:  -610.224965

Fermi level: -5.52490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92686    0.21830
  0   297     -5.50524    0.10022
  0   298     -5.39020    0.04586
  0   299     -5.38040    0.04240

  1   296     -5.95445    0.43847
  1   297     -5.55831    0.25900
  1   298     -5.39203    0.09306
  1   299     -5.38422    0.08744



Forces in eV/Ang:
  0 O    -0.00000    0.00618    2.25666
  1 Ti    0.00000   -0.04952   -3.65412
  2 Ti    0.00000   -0.00356    2.98559
  3 O    -2.48421    0.00352   -0.94055
  4 O     2.48421    0.00352   -0.94055
  5 O    -0.00000    0.00216    1.45096
  6 O    -0.00000    0.01292   -1.51164
  7 Ti   -0.00000    0.02206    1.96171
  8 Ti   -0.00000    0.00080   -1.44601
  9 O    -0.84879    0.06533    0.17772
 10 O     0.84879    0.06533    0.17772
 11 O     0.00000   -0.01231   -0.83899
 12 O     0.00000   -0.08202    0.11947
 13 Ti   -0.00000    0.45521   -0.00963
 14 Ti   -0.00000    0.05453   -0.60324
 15 O    -0.04004   -0.10384    0.06095
 16 O     0.04004   -0.10384    0.06095
 17 O     0.00000   -0.07177   -1.25988
 18 O    -0.00000    0.03552    0.72746
 19 Ti   -0.00000    0.32436   -0.79892
 20 Ru    0.00000   -1.02862    0.18673
 21 O     0.39003   -0.87374    0.11217
 22 O    -0.39003   -0.87374    0.11217
 23 O    -0.00000    0.27831    0.19535
 24 O     0.00000   -0.01038    2.24659
 25 Ti   -0.00000    0.02291   -3.66948
 26 Ti   -0.00000    0.00542    2.98603
 27 O    -2.48164   -0.00089   -0.93896
 28 O     2.48164   -0.00089   -0.93896
 29 O     0.00000   -0.00941    1.37618
 30 O     0.00000   -0.00864   -1.50636
 31 Ti    0.00000   -0.03624    1.96746
 32 Ti   -0.00000    0.18517   -1.68716
 33 O    -0.90212   -0.01003    0.22913
 34 O     0.90212   -0.01003    0.22913
 35 O     0.00000   -0.00642   -0.72740
 36 O    -0.00000    0.03404    0.23114
 37 Ti    0.00000   -0.43664    0.03240
 38 Ti    0.00000   -0.10469   -0.60871
 39 O    -0.10246    0.09113    0.04588
 40 O     0.10246    0.09113    0.04588
 41 O    -0.00000    0.14547    0.44110
 42 O    -0.00000    0.12730    0.59092
 43 Ti    0.00000   -0.58455   -0.93182
 44 Ti    0.00000   -0.88965   -2.85705
 45 O    -0.22426    2.14469    0.93837
 46 O     0.22426    2.14469    0.93837
 47 O    -0.00000    0.35902    0.92359
 48 O    -0.00000    0.00527    2.24144
 49 Ti   -0.00000    0.02548   -3.61991
 50 Ti    0.00000   -0.00181    2.99114
 51 O    -2.48598   -0.00239   -0.94115
 52 O     2.48598   -0.00239   -0.94115
 53 O    -0.00000    0.01699    1.30090
 54 O    -0.00000    0.00053   -1.51147
 55 Ti   -0.00000    0.01379    1.93979
 56 Ti    0.00000   -0.19300   -1.57523
 57 O    -0.83379   -0.02657    0.12898
 58 O     0.83379   -0.02657    0.12898
 59 O    -0.00000    0.07177   -0.72151
 60 O     0.00000   -0.05182    0.25506
 61 Ti   -0.00000    0.00904   -0.53591
 62 Ti   -0.00000    0.10871   -0.63484
 63 O    -0.00515    0.02374    0.16358
 64 O     0.00515    0.02374    0.16358
 65 O     0.00000   -0.14265    0.61575
 66 O     0.00000   -0.36296    0.66767
 67 Ti   -0.00000    0.37523   -0.95071
 68 Ti   -0.00000    2.53449   -1.11770
 69 O    -0.46074   -1.49942    1.09688
 70 O     0.46074   -1.49942    1.09688
 71 O     0.00000   -0.64375    0.44805
 72 N    -0.00000    0.09273    0.05534
 73 N     0.00000   -0.00245   -0.00770
 74 O    -0.00000    0.01570    0.06160

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.084324   24.542488    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.131744   25.680763    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.185941   26.871059    ( 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  16:12:27  -4.21   +inf  -610.226255    3      1      
iter:   2  16:14:24  -4.86  -4.47  -610.225542    3      1      
iter:   3  16:16:18  -5.23  -4.61  -610.225477    2      1      
iter:   4  16:18:18  -5.48  -4.64  -610.225498    2      1      
iter:   5  16:20:16  -5.46  -4.62  -610.225066    3      1      
iter:   6  16:22:13  -5.13  -4.77  -610.225254    2      1      
iter:   7  16:24:10  -5.82  -4.93  -610.225250    2      1      
iter:   8  16:26:04  -6.33  -4.98  -610.225283    2      1      
iter:   9  16:28:02  -5.99  -5.09  -610.225195    2      1      
iter:  10  16:30:01  -6.19  -5.16  -610.225285    2      1      
iter:  11  16:32:04  -6.73  -5.33  -610.225272    2      1      
iter:  12  16:34:01  -6.67  -5.33  -610.225284    2      1      
iter:  13  16:35:49  -6.63  -5.52  -610.225272    2      1      
iter:  14  16:37:35  -7.25  -5.54  -610.225262    2      1      
iter:  15  16:39:21  -7.36  -5.67  -610.225271    2      1      
iter:  16  16:41:08  -8.14  -5.75  -610.225264    2      1      

Converged after 16 iterations.

Dipole moment: (-53.287162, -55.673411, 1.096168) |e|*Ang

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

Kinetic:       +655.377267
Potential:     -808.261311
External:        +0.000000
XC:            -487.983561
Entropy (-ST):   -0.387589
Local:          +30.836135
--------------------------
Free energy:   -610.419059
Extrapolated:  -610.225264

Fermi level: -5.52536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92731    0.21830
  0   297     -5.50572    0.10023
  0   298     -5.39065    0.04585
  0   299     -5.38088    0.04240

  1   296     -5.95490    0.43847
  1   297     -5.55876    0.25899
  1   298     -5.39254    0.09309
  1   299     -5.38467    0.08743



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25678
  1 Ti    0.00000   -0.04952   -3.65422
  2 Ti    0.00000   -0.00356    2.98563
  3 O    -2.48416    0.00352   -0.94053
  4 O     2.48416    0.00352   -0.94053
  5 O    -0.00000    0.00216    1.45096
  6 O    -0.00000    0.01292   -1.51160
  7 Ti   -0.00000    0.02207    1.96165
  8 Ti   -0.00000    0.00080   -1.44613
  9 O    -0.84878    0.06534    0.17772
 10 O     0.84878    0.06534    0.17772
 11 O     0.00000   -0.01231   -0.83887
 12 O     0.00000   -0.08204    0.11953
 13 Ti   -0.00000    0.45524   -0.00958
 14 Ti   -0.00000    0.05453   -0.60313
 15 O    -0.04004   -0.10381    0.06098
 16 O     0.04004   -0.10381    0.06098
 17 O     0.00000   -0.07181   -1.25948
 18 O    -0.00000    0.03546    0.72760
 19 Ti   -0.00000    0.32442   -0.79890
 20 Ru    0.00000   -1.02815    0.18614
 21 O     0.38984   -0.87351    0.11281
 22 O    -0.38984   -0.87351    0.11281
 23 O    -0.00000    0.27822    0.19525
 24 O     0.00000   -0.01038    2.24671
 25 Ti   -0.00000    0.02291   -3.66958
 26 Ti   -0.00000    0.00542    2.98606
 27 O    -2.48159   -0.00089   -0.93894
 28 O     2.48159   -0.00089   -0.93894
 29 O     0.00000   -0.00941    1.37618
 30 O     0.00000   -0.00864   -1.50632
 31 Ti    0.00000   -0.03626    1.96739
 32 Ti   -0.00000    0.18516   -1.68730
 33 O    -0.90212   -0.01004    0.22913
 34 O     0.90212   -0.01004    0.22913
 35 O     0.00000   -0.00642   -0.72732
 36 O    -0.00000    0.03399    0.23120
 37 Ti    0.00000   -0.43664    0.03252
 38 Ti    0.00000   -0.10471   -0.60860
 39 O    -0.10245    0.09109    0.04591
 40 O     0.10245    0.09109    0.04591
 41 O    -0.00000    0.14547    0.44103
 42 O    -0.00000    0.12729    0.59101
 43 Ti    0.00000   -0.58457   -0.93181
 44 Ti    0.00000   -0.88995   -2.85799
 45 O    -0.22445    2.14447    0.93845
 46 O     0.22445    2.14447    0.93845
 47 O    -0.00000    0.35905    0.92360
 48 O    -0.00000    0.00527    2.24156
 49 Ti   -0.00000    0.02548   -3.62002
 50 Ti    0.00000   -0.00181    2.99117
 51 O    -2.48592   -0.00239   -0.94113
 52 O     2.48592   -0.00239   -0.94113
 53 O    -0.00000    0.01699    1.30090
 54 O    -0.00000    0.00053   -1.51143
 55 Ti   -0.00000    0.01379    1.93971
 56 Ti    0.00000   -0.19299   -1.57536
 57 O    -0.83378   -0.02658    0.12898
 58 O     0.83378   -0.02658    0.12898
 59 O    -0.00000    0.07177   -0.72141
 60 O     0.00000   -0.05176    0.25512
 61 Ti   -0.00000    0.00897   -0.53584
 62 Ti   -0.00000    0.10873   -0.63474
 63 O    -0.00515    0.02375    0.16359
 64 O     0.00515    0.02375    0.16359
 65 O     0.00000   -0.14260    0.61589
 66 O     0.00000   -0.36289    0.66782
 67 Ti   -0.00000    0.37517   -0.95071
 68 Ti   -0.00000    2.53446   -1.11785
 69 O    -0.46073   -1.49934    1.09688
 70 O     0.46073   -1.49934    1.09688
 71 O     0.00000   -0.64368    0.44811
 72 N    -0.00000    0.07995    0.01092
 73 N     0.00000   -0.02385    0.05066
 74 O    -0.00000    0.02015    0.05400

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.096400   24.547916    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.139284   25.686159    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.182361   26.877131    ( 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  17:14:29  -2.97   +inf  -610.229295    3      1      
iter:   2  17:16:23  -3.64  -3.98  -610.227544    3      1      
iter:   3  17:18:16  -4.01  -4.04  -610.227775    2      1      
iter:   4  17:20:07  -3.63  -4.10  -610.229978    3      1      
iter:   5  17:21:59  -3.67  -3.96  -610.225855    3      1      
iter:   6  17:23:53  -3.97  -4.44  -610.226432    2      1      
iter:   7  17:25:48  -4.35  -4.53  -610.226531    2      1      
iter:   8  17:27:41  -3.66  -4.53  -610.227190    3      1      
iter:   9  17:29:38  -4.63  -4.26  -610.226733    3      1      
iter:  10  17:31:33  -5.29  -4.65  -610.226450    2      1      
iter:  11  17:33:26  -5.28  -4.60  -610.226593    2      1      
iter:  12  17:35:18  -5.18  -4.67  -610.226493    3      1      
iter:  13  17:37:10  -4.75  -4.94  -610.226543    3      1      
iter:  14  17:39:04  -5.47  -5.08  -610.226599    3      1      
iter:  15  17:40:56  -6.61  -4.99  -610.226598    2      1      
iter:  16  17:42:42  -5.12  -5.01  -610.226511    3      1      
iter:  17  17:44:25  -5.53  -5.16  -610.226557    2      1      
iter:  18  17:46:08  -5.96  -5.16  -610.226560    2      1      
iter:  19  17:47:52  -5.51  -5.14  -610.226570    2      1      
iter:  20  17:49:34  -6.27  -5.05  -610.226549    2      1      
iter:  21  17:51:16  -5.52  -5.09  -610.226590    2      1      
iter:  22  17:53:00  -6.04  -4.89  -610.226556    2      1      
iter:  23  17:54:41  -5.57  -5.15  -610.226546    2      1      
iter:  24  17:56:24  -6.29  -5.41  -610.226546    2      1      
iter:  25  17:58:06  -6.09  -5.46  -610.226540    2      1      
iter:  26  17:59:49  -6.84  -5.68  -610.226533    2      1      
iter:  27  18:01:31  -6.38  -5.72  -610.226547    2      1      
iter:  28  18:03:14  -6.94  -5.89  -610.226532    2      1      
iter:  29  18:04:57  -6.74  -5.94  -610.226543    2      1      
iter:  30  18:06:38  -7.25  -6.13  -610.226542    2      1      
iter:  31  18:08:21  -7.89  -6.17  -610.226542    2      1      

Converged after 31 iterations.

Dipole moment: (-53.287162, -55.642241, 1.096255) |e|*Ang

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

Kinetic:       +655.379083
Potential:     -808.264238
External:        +0.000000
XC:            -487.983667
Entropy (-ST):   -0.387551
Local:          +30.836056
--------------------------
Free energy:   -610.420318
Extrapolated:  -610.226542

Fermi level: -5.52526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92722    0.21830
  0   297     -5.50569    0.10028
  0   298     -5.39060    0.04587
  0   299     -5.38062    0.04235

  1   296     -5.95481    0.43847
  1   297     -5.55867    0.25901
  1   298     -5.39233    0.09301
  1   299     -5.38461    0.08746



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25671
  1 Ti    0.00000   -0.04952   -3.65435
  2 Ti    0.00000   -0.00356    2.98562
  3 O    -2.48418    0.00352   -0.94053
  4 O     2.48418    0.00352   -0.94053
  5 O    -0.00000    0.00216    1.45098
  6 O    -0.00000    0.01292   -1.51162
  7 Ti   -0.00000    0.02207    1.96167
  8 Ti   -0.00000    0.00080   -1.44609
  9 O    -0.84877    0.06533    0.17772
 10 O     0.84877    0.06533    0.17772
 11 O     0.00000   -0.01232   -0.83888
 12 O     0.00000   -0.08205    0.11952
 13 Ti   -0.00000    0.45535   -0.00966
 14 Ti   -0.00000    0.05458   -0.60318
 15 O    -0.04005   -0.10385    0.06097
 16 O     0.04005   -0.10385    0.06097
 17 O     0.00000   -0.07193   -1.25996
 18 O    -0.00000    0.03531    0.72764
 19 Ti   -0.00000    0.32490   -0.79877
 20 Ru    0.00000   -1.02577    0.18691
 21 O     0.38968   -0.87379    0.11437
 22 O    -0.38968   -0.87379    0.11437
 23 O    -0.00000    0.27780    0.19508
 24 O     0.00000   -0.01038    2.24664
 25 Ti   -0.00000    0.02291   -3.66972
 26 Ti   -0.00000    0.00542    2.98605
 27 O    -2.48161   -0.00089   -0.93894
 28 O     2.48161   -0.00089   -0.93894
 29 O     0.00000   -0.00941    1.37620
 30 O     0.00000   -0.00864   -1.50634
 31 Ti    0.00000   -0.03624    1.96742
 32 Ti   -0.00000    0.18516   -1.68726
 33 O    -0.90211   -0.01003    0.22912
 34 O     0.90211   -0.01003    0.22912
 35 O     0.00000   -0.00642   -0.72733
 36 O    -0.00000    0.03405    0.23121
 37 Ti    0.00000   -0.43669    0.03249
 38 Ti    0.00000   -0.10474   -0.60856
 39 O    -0.10246    0.09110    0.04589
 40 O     0.10246    0.09110    0.04589
 41 O    -0.00000    0.14554    0.44114
 42 O    -0.00000    0.12739    0.59098
 43 Ti    0.00000   -0.58463   -0.93158
 44 Ti    0.00000   -0.89122   -2.85690
 45 O    -0.22433    2.14468    0.93749
 46 O     0.22433    2.14468    0.93749
 47 O    -0.00000    0.35936    0.92347
 48 O    -0.00000    0.00527    2.24150
 49 Ti   -0.00000    0.02548   -3.62016
 50 Ti    0.00000   -0.00181    2.99116
 51 O    -2.48594   -0.00239   -0.94113
 52 O     2.48594   -0.00239   -0.94113
 53 O    -0.00000    0.01699    1.30092
 54 O    -0.00000    0.00053   -1.51145
 55 Ti   -0.00000    0.01378    1.93975
 56 Ti    0.00000   -0.19300   -1.57533
 57 O    -0.83377   -0.02658    0.12897
 58 O     0.83377   -0.02658    0.12897
 59 O    -0.00000    0.07177   -0.72141
 60 O     0.00000   -0.05180    0.25512
 61 Ti   -0.00000    0.00889   -0.53595
 62 Ti   -0.00000    0.10872   -0.63485
 63 O    -0.00512    0.02378    0.16360
 64 O     0.00512    0.02378    0.16360
 65 O     0.00000   -0.14258    0.61615
 66 O     0.00000   -0.36286    0.66791
 67 Ti   -0.00000    0.37475   -0.95081
 68 Ti   -0.00000    2.53370   -1.11861
 69 O    -0.46082   -1.49921    1.09679
 70 O     0.46082   -1.49921    1.09679
 71 O     0.00000   -0.64361    0.44824
 72 N    -0.00000    0.08024    0.02259
 73 N     0.00000   -0.07756    0.10361
 74 O    -0.00000    0.02086    0.05411

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.110002   24.553794    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.146431   25.691913    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.178487   26.883481    ( 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  18:12:43  -2.91   +inf  -610.230842    3      1      
iter:   2  18:14:34  -3.58  -3.98  -610.229421    3      1      
iter:   3  18:16:28  -3.85  -4.08  -610.229991    3      1      
iter:   4  18:18:19  -4.06  -4.01  -610.226777    3      1      
iter:   5  18:20:12  -3.74  -4.13  -610.227922    3      1      
iter:   6  18:22:02  -4.12  -4.45  -610.227577    3      1      
iter:   7  18:23:53  -4.69  -4.50  -610.227844    2      1      
iter:   8  18:25:43  -4.55  -4.56  -610.228039    2      1      
iter:   9  18:27:35  -5.13  -4.51  -610.228149    3      1      
iter:  10  18:29:22  -4.45  -4.66  -610.227926    3      1      
iter:  11  18:31:11  -4.86  -4.71  -610.227966    3      1      
iter:  12  18:33:00  -5.81  -4.87  -610.227840    2      1      
iter:  13  18:34:54  -6.04  -5.07  -610.227880    2      1      
iter:  14  18:36:46  -6.38  -5.10  -610.227863    2      1      
iter:  15  18:38:37  -6.52  -5.19  -610.227923    2      1      
iter:  16  18:40:20  -6.86  -5.32  -610.227842    2      1      
iter:  17  18:41:59  -7.36  -5.47  -610.227867    2      1      
iter:  18  18:43:39  -7.14  -5.50  -610.227886    2      1      
iter:  19  18:45:18  -7.39  -5.56  -610.227868    2      1      
iter:  20  18:46:55  -7.63  -5.56  -610.227891    2      1      

Converged after 20 iterations.

Dipole moment: (-53.287161, -55.610782, 1.096157) |e|*Ang

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

Kinetic:       +655.390370
Potential:     -808.274522
External:        +0.000000
XC:            -487.986498
Entropy (-ST):   -0.387507
Local:          +30.836513
--------------------------
Free energy:   -610.421644
Extrapolated:  -610.227891

Fermi level: -5.52523

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92730    0.21831
  0   297     -5.50575    0.10032
  0   298     -5.39060    0.04588
  0   299     -5.38046    0.04230

  1   296     -5.95489    0.43847
  1   297     -5.55865    0.25902
  1   298     -5.39223    0.09296
  1   299     -5.38460    0.08747



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25677
  1 Ti    0.00000   -0.04952   -3.65430
  2 Ti    0.00000   -0.00356    2.98565
  3 O    -2.48419    0.00352   -0.94049
  4 O     2.48419    0.00352   -0.94049
  5 O    -0.00000    0.00216    1.45102
  6 O    -0.00000    0.01292   -1.51165
  7 Ti   -0.00000    0.02206    1.96175
  8 Ti   -0.00000    0.00080   -1.44606
  9 O    -0.84878    0.06533    0.17772
 10 O     0.84878    0.06533    0.17772
 11 O     0.00000   -0.01232   -0.83889
 12 O     0.00000   -0.08206    0.11955
 13 Ti   -0.00000    0.45552   -0.00959
 14 Ti   -0.00000    0.05461   -0.60320
 15 O    -0.04005   -0.10389    0.06103
 16 O     0.04005   -0.10389    0.06103
 17 O     0.00000   -0.07207   -1.26011
 18 O    -0.00000    0.03510    0.72766
 19 Ti   -0.00000    0.32592   -0.79838
 20 Ru    0.00000   -1.02329    0.18693
 21 O     0.38929   -0.87383    0.11648
 22 O    -0.38929   -0.87383    0.11648
 23 O    -0.00000    0.27727    0.19496
 24 O     0.00000   -0.01038    2.24670
 25 Ti   -0.00000    0.02292   -3.66966
 26 Ti   -0.00000    0.00542    2.98609
 27 O    -2.48163   -0.00089   -0.93890
 28 O     2.48163   -0.00089   -0.93890
 29 O     0.00000   -0.00941    1.37625
 30 O     0.00000   -0.00864   -1.50637
 31 Ti    0.00000   -0.03623    1.96749
 32 Ti   -0.00000    0.18517   -1.68723
 33 O    -0.90212   -0.01003    0.22913
 34 O     0.90212   -0.01003    0.22913
 35 O     0.00000   -0.00641   -0.72732
 36 O    -0.00000    0.03409    0.23126
 37 Ti    0.00000   -0.43687    0.03260
 38 Ti    0.00000   -0.10483   -0.60857
 39 O    -0.10248    0.09110    0.04593
 40 O     0.10248    0.09110    0.04593
 41 O    -0.00000    0.14561    0.44114
 42 O    -0.00000    0.12759    0.59081
 43 Ti    0.00000   -0.58509   -0.93106
 44 Ti    0.00000   -0.89273   -2.85608
 45 O    -0.22437    2.14457    0.93678
 46 O     0.22437    2.14457    0.93678
 47 O    -0.00000    0.35973    0.92345
 48 O    -0.00000    0.00527    2.24155
 49 Ti   -0.00000    0.02548   -3.62010
 50 Ti    0.00000   -0.00181    2.99120
 51 O    -2.48596   -0.00239   -0.94109
 52 O     2.48596   -0.00239   -0.94109
 53 O    -0.00000    0.01699    1.30097
 54 O    -0.00000    0.00053   -1.51148
 55 Ti   -0.00000    0.01378    1.93982
 56 Ti    0.00000   -0.19301   -1.57530
 57 O    -0.83378   -0.02657    0.12898
 58 O     0.83378   -0.02657    0.12898
 59 O    -0.00000    0.07176   -0.72138
 60 O     0.00000   -0.05183    0.25518
 61 Ti   -0.00000    0.00886   -0.53607
 62 Ti   -0.00000    0.10877   -0.63497
 63 O    -0.00509    0.02382    0.16363
 64 O     0.00509    0.02382    0.16363
 65 O     0.00000   -0.14252    0.61645
 66 O     0.00000   -0.36288    0.66794
 67 Ti   -0.00000    0.37426   -0.95086
 68 Ti   -0.00000    2.53307   -1.11919
 69 O    -0.46086   -1.49896    1.09678
 70 O     0.46086   -1.49896    1.09678
 71 O     0.00000   -0.64348    0.44832
 72 N    -0.00000    0.08123   -0.03000
 73 N     0.00000   -0.12134    0.13191
 74 O    -0.00000    0.02672    0.04097

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.124364   24.559770    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.152395   25.697982    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.175036   26.890023    ( 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  19:14:54  -2.89   +inf  -610.231250    3      1      
iter:   2  19:16:47  -3.54  -4.02  -610.230159    3      1      
iter:   3  19:18:42  -3.75  -4.10  -610.230832    3      1      
iter:   4  19:20:34  -3.88  -4.00  -610.227185    3      1      
iter:   5  19:22:27  -3.95  -4.13  -610.228862    2      1      
iter:   6  19:24:19  -3.85  -4.42  -610.228744    3      1      
iter:   7  19:26:13  -4.49  -4.54  -610.228801    2      1      
iter:   8  19:28:09  -4.26  -4.56  -610.228974    2      1      
iter:   9  19:30:01  -5.16  -4.44  -610.228887    3      1      
iter:  10  19:31:53  -5.15  -4.73  -610.228872    3      1      
iter:  11  19:33:47  -5.59  -4.73  -610.228867    2      1      
iter:  12  19:35:39  -5.87  -4.74  -610.228756    2      1      
iter:  13  19:37:29  -4.86  -4.91  -610.228834    3      1      
iter:  14  19:39:21  -5.58  -5.02  -610.228816    3      1      
iter:  15  19:41:12  -6.10  -5.18  -610.228815    2      1      
iter:  16  19:43:03  -6.44  -5.21  -610.228813    2      1      
iter:  17  19:44:48  -5.38  -5.33  -610.228821    3      1      
iter:  18  19:46:33  -6.12  -4.94  -610.228805    2      1      
iter:  19  19:48:19  -5.34  -5.10  -610.228817    3      1      
iter:  20  19:50:04  -6.33  -5.44  -610.228802    2      1      
iter:  21  19:51:49  -6.96  -5.68  -610.228808    2      1      
iter:  22  19:53:32  -6.96  -5.73  -610.228802    2      1      
iter:  23  19:55:17  -6.41  -5.83  -610.228810    2      1      
iter:  24  19:57:01  -6.30  -5.70  -610.228801    2      1      
iter:  25  19:58:48  -6.86  -5.55  -610.228805    2      1      
iter:  26  20:00:30  -6.54  -5.87  -610.228805    2      1      
iter:  27  20:02:12  -7.78  -6.19  -610.228807    2      1      

Converged after 27 iterations.

Dipole moment: (-53.287162, -55.581619, 1.096578) |e|*Ang

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

Kinetic:       +655.381009
Potential:     -808.270542
External:        +0.000000
XC:            -487.983585
Entropy (-ST):   -0.387487
Local:          +30.838055
--------------------------
Free energy:   -610.422551
Extrapolated:  -610.228807

Fermi level: -5.52488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92693    0.21831
  0   297     -5.50548    0.10037
  0   298     -5.39031    0.04591
  0   299     -5.37995    0.04225

  1   296     -5.95452    0.43847
  1   297     -5.55831    0.25902
  1   298     -5.39178    0.09289
  1   299     -5.38431    0.08752



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25672
  1 Ti    0.00000   -0.04952   -3.65438
  2 Ti    0.00000   -0.00356    2.98559
  3 O    -2.48420    0.00352   -0.94053
  4 O     2.48420    0.00352   -0.94053
  5 O    -0.00000    0.00216    1.45103
  6 O    -0.00000    0.01292   -1.51159
  7 Ti   -0.00000    0.02207    1.96162
  8 Ti   -0.00000    0.00080   -1.44620
  9 O    -0.84878    0.06533    0.17773
 10 O     0.84878    0.06533    0.17773
 11 O     0.00000   -0.01232   -0.83886
 12 O     0.00000   -0.08208    0.11957
 13 Ti   -0.00000    0.45558   -0.00977
 14 Ti   -0.00000    0.05469   -0.60326
 15 O    -0.04005   -0.10391    0.06099
 16 O     0.04005   -0.10391    0.06099
 17 O     0.00000   -0.07220   -1.26048
 18 O    -0.00000    0.03498    0.72766
 19 Ti   -0.00000    0.32619   -0.79845
 20 Ru    0.00000   -1.02073    0.18739
 21 O     0.38904   -0.87409    0.11816
 22 O    -0.38904   -0.87409    0.11816
 23 O    -0.00000    0.27674    0.19429
 24 O     0.00000   -0.01038    2.24665
 25 Ti   -0.00000    0.02291   -3.66975
 26 Ti   -0.00000    0.00542    2.98602
 27 O    -2.48163   -0.00089   -0.93894
 28 O     2.48163   -0.00089   -0.93894
 29 O     0.00000   -0.00941    1.37625
 30 O     0.00000   -0.00864   -1.50631
 31 Ti    0.00000   -0.03624    1.96738
 32 Ti   -0.00000    0.18516   -1.68737
 33 O    -0.90211   -0.01004    0.22913
 34 O     0.90211   -0.01004    0.22913
 35 O     0.00000   -0.00641   -0.72732
 36 O    -0.00000    0.03410    0.23129
 37 Ti    0.00000   -0.43682    0.03252
 38 Ti    0.00000   -0.10485   -0.60846
 39 O    -0.10248    0.09110    0.04588
 40 O     0.10248    0.09110    0.04588
 41 O    -0.00000    0.14566    0.44121
 42 O    -0.00000    0.12766    0.59077
 43 Ti    0.00000   -0.58490   -0.93107
 44 Ti    0.00000   -0.89402   -2.85523
 45 O    -0.22427    2.14470    0.93563
 46 O     0.22427    2.14470    0.93563
 47 O    -0.00000    0.36010    0.92326
 48 O    -0.00000    0.00527    2.24150
 49 Ti   -0.00000    0.02548   -3.62019
 50 Ti    0.00000   -0.00181    2.99113
 51 O    -2.48596   -0.00239   -0.94114
 52 O     2.48596   -0.00239   -0.94114
 53 O    -0.00000    0.01699    1.30098
 54 O    -0.00000    0.00053   -1.51142
 55 Ti   -0.00000    0.01377    1.93970
 56 Ti    0.00000   -0.19300   -1.57544
 57 O    -0.83378   -0.02657    0.12898
 58 O     0.83378   -0.02657    0.12898
 59 O    -0.00000    0.07177   -0.72137
 60 O     0.00000   -0.05181    0.25520
 61 Ti   -0.00000    0.00872   -0.53617
 62 Ti   -0.00000    0.10872   -0.63505
 63 O    -0.00506    0.02385    0.16361
 64 O     0.00506    0.02385    0.16361
 65 O     0.00000   -0.14248    0.61663
 66 O     0.00000   -0.36282    0.66800
 67 Ti   -0.00000    0.37377   -0.95096
 68 Ti   -0.00000    2.53228   -1.11990
 69 O    -0.46095   -1.49877    1.09677
 70 O     0.46095   -1.49877    1.09677
 71 O     0.00000   -0.64341    0.44871
 72 N    -0.00000    0.04824   -0.09779
 73 N     0.00000   -0.10174    0.15682
 74 O    -0.00000    0.05093    0.00814

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.137368   24.565892    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.158145   25.703930    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.173336   26.895721    ( 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  20:06:37  -3.00   +inf  -610.232658    3      1      
iter:   2  20:08:31  -3.66  -3.93  -610.230362    3      1      
iter:   3  20:10:26  -4.02  -4.03  -610.230475    2      1      
iter:   4  20:12:19  -3.87  -4.09  -610.232044    3      1      
iter:   5  20:14:11  -3.78  -3.97  -610.228384    3      1      
iter:   6  20:16:04  -3.98  -4.40  -610.228873    2      1      
iter:   7  20:17:58  -4.57  -4.46  -610.228828    2      1      
iter:   8  20:19:52  -5.05  -4.52  -610.228901    3      1      
iter:   9  20:21:47  -5.35  -4.63  -610.228751    3      1      
iter:  10  20:23:41  -5.28  -4.62  -610.229058    3      1      
iter:  11  20:25:36  -5.87  -4.81  -610.228986    2      1      
iter:  12  20:27:28  -5.57  -4.99  -610.228962    2      1      
iter:  13  20:29:21  -6.26  -5.05  -610.228969    2      1      
iter:  14  20:31:13  -5.32  -5.08  -610.228993    2      1      
iter:  15  20:33:06  -5.41  -4.78  -610.229010    2      1      
iter:  16  20:34:51  -6.13  -4.78  -610.228949    2      1      
iter:  17  20:36:33  -6.20  -4.96  -610.228973    2      1      
iter:  18  20:38:14  -5.79  -5.06  -610.228992    2      1      
iter:  19  20:39:54  -5.45  -5.10  -610.228991    2      1      
iter:  20  20:41:33  -6.38  -5.21  -610.228944    2      1      
iter:  21  20:43:13  -7.10  -5.35  -610.229009    2      1      
iter:  22  20:44:53  -6.91  -5.37  -610.228971    2      1      
iter:  23  20:46:32  -6.70  -5.57  -610.228978    2      1      
iter:  24  20:48:12  -7.64  -5.81  -610.228972    2      1      

Converged after 24 iterations.

Dipole moment: (-53.287164, -55.554432, 1.097469) |e|*Ang

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

Kinetic:       +655.453626
Potential:     -808.328865
External:        +0.000000
XC:            -488.000734
Entropy (-ST):   -0.387462
Local:          +30.840732
--------------------------
Free energy:   -610.422703
Extrapolated:  -610.228972

Fermi level: -5.52401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92611    0.21831
  0   297     -5.50469    0.10041
  0   298     -5.38948    0.04592
  0   299     -5.37896    0.04220

  1   296     -5.95370    0.43848
  1   297     -5.55744    0.25903
  1   298     -5.39086    0.09285
  1   299     -5.38346    0.08753



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25664
  1 Ti    0.00000   -0.04952   -3.65431
  2 Ti    0.00000   -0.00356    2.98559
  3 O    -2.48431    0.00352   -0.94057
  4 O     2.48431    0.00352   -0.94057
  5 O    -0.00000    0.00216    1.45114
  6 O    -0.00000    0.01292   -1.51157
  7 Ti   -0.00000    0.02208    1.96170
  8 Ti   -0.00000    0.00080   -1.44614
  9 O    -0.84877    0.06533    0.17774
 10 O     0.84877    0.06533    0.17774
 11 O     0.00000   -0.01233   -0.83887
 12 O     0.00000   -0.08208    0.11961
 13 Ti   -0.00000    0.45567   -0.00987
 14 Ti   -0.00000    0.05472   -0.60336
 15 O    -0.04003   -0.10394    0.06098
 16 O     0.04003   -0.10394    0.06098
 17 O     0.00000   -0.07237   -1.26068
 18 O    -0.00000    0.03480    0.72755
 19 Ti   -0.00000    0.32653   -0.79850
 20 Ru    0.00000   -1.01851    0.18748
 21 O     0.38868   -0.87401    0.11983
 22 O    -0.38868   -0.87401    0.11983
 23 O    -0.00000    0.27645    0.19417
 24 O     0.00000   -0.01038    2.24657
 25 Ti   -0.00000    0.02291   -3.66967
 26 Ti   -0.00000    0.00542    2.98603
 27 O    -2.48174   -0.00089   -0.93898
 28 O     2.48174   -0.00089   -0.93898
 29 O     0.00000   -0.00942    1.37637
 30 O     0.00000   -0.00864   -1.50630
 31 Ti    0.00000   -0.03624    1.96745
 32 Ti   -0.00000    0.18516   -1.68730
 33 O    -0.90211   -0.01004    0.22915
 34 O     0.90211   -0.01004    0.22915
 35 O     0.00000   -0.00641   -0.72733
 36 O    -0.00000    0.03410    0.23135
 37 Ti    0.00000   -0.43690    0.03244
 38 Ti    0.00000   -0.10486   -0.60847
 39 O    -0.10247    0.09110    0.04585
 40 O     0.10247    0.09110    0.04585
 41 O    -0.00000    0.14571    0.44119
 42 O    -0.00000    0.12777    0.59065
 43 Ti    0.00000   -0.58493   -0.93074
 44 Ti    0.00000   -0.89562   -2.85402
 45 O    -0.22442    2.14453    0.93516
 46 O     0.22442    2.14453    0.93516
 47 O    -0.00000    0.36031    0.92341
 48 O    -0.00000    0.00527    2.24142
 49 Ti   -0.00000    0.02548   -3.62011
 50 Ti    0.00000   -0.00181    2.99114
 51 O    -2.48608   -0.00239   -0.94117
 52 O     2.48608   -0.00239   -0.94117
 53 O    -0.00000    0.01699    1.30109
 54 O    -0.00000    0.00053   -1.51140
 55 Ti   -0.00000    0.01377    1.93978
 56 Ti    0.00000   -0.19300   -1.57538
 57 O    -0.83377   -0.02657    0.12900
 58 O     0.83377   -0.02657    0.12900
 59 O    -0.00000    0.07177   -0.72136
 60 O     0.00000   -0.05181    0.25526
 61 Ti   -0.00000    0.00868   -0.53635
 62 Ti   -0.00000    0.10870   -0.63518
 63 O    -0.00504    0.02388    0.16360
 64 O     0.00504    0.02388    0.16360
 65 O     0.00000   -0.14244    0.61685
 66 O     0.00000   -0.36278    0.66803
 67 Ti   -0.00000    0.37342   -0.95110
 68 Ti   -0.00000    2.53167   -1.12057
 69 O    -0.46099   -1.49860    1.09669
 70 O     0.46099   -1.49860    1.09669
 71 O     0.00000   -0.64335    0.44897
 72 N    -0.00000    0.03295   -0.16175
 73 N     0.00000   -0.08229    0.18278
 74 O    -0.00000    0.07123    0.02984

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.153249   24.583602    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.157994   25.711156    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.174574   26.893033    ( 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  21:16:55  -2.44   +inf  -610.336659    4      1      
iter:   2  21:18:50  -3.16  -2.88  -610.285488    3      1      
iter:   3  21:20:44  -3.64  -2.94  -610.268739    3      1      
iter:   4  21:22:38  -3.45  -3.16  -610.231662    3      1      
iter:   5  21:24:32  -3.61  -3.39  -610.241869    4      1      
iter:   6  21:26:25  -3.39  -3.41  -610.231083    4      1      
iter:   7  21:28:20  -3.41  -3.56  -610.217290    3      1      
iter:   8  21:30:12  -3.81  -3.76  -610.218685    3      1      
iter:   9  21:32:06  -4.36  -3.84  -610.219343    3      1      
iter:  10  21:33:58  -4.69  -3.95  -610.217945    3      1      
iter:  11  21:35:50  -5.05  -3.98  -610.219510    3      1      
iter:  12  21:37:44  -5.09  -4.10  -610.218252    3      1      
iter:  13  21:39:36  -5.08  -4.13  -610.217793    3      1      
iter:  14  21:41:28  -5.32  -4.29  -610.217421    3      1      
iter:  15  21:43:20  -5.90  -4.36  -610.217477    3      1      
iter:  16  21:45:12  -5.73  -4.45  -610.217572    3      1      
iter:  17  21:47:00  -5.74  -4.56  -610.217522    3      1      
iter:  18  21:48:44  -6.10  -4.72  -610.217522    2      1      
iter:  19  21:50:28  -6.36  -4.77  -610.217518    2      1      
iter:  20  21:52:18  -6.45  -4.89  -610.217462    2      1      
iter:  21  21:54:07  -6.65  -4.97  -610.217492    2      1      
iter:  22  21:55:57  -6.82  -4.99  -610.217491    2      1      
iter:  23  21:57:44  -6.95  -5.07  -610.217499    2      1      
iter:  24  21:59:29  -7.10  -5.33  -610.217500    2      1      
iter:  25  22:01:14  -7.23  -5.39  -610.217504    2      1      
iter:  26  22:02:58  -7.05  -5.41  -610.217505    2      1      
iter:  27  22:04:44  -7.49  -5.58  -610.217512    2      1      

Converged after 27 iterations.

Dipole moment: (-53.287153, -55.524787, 1.104678) |e|*Ang

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

Kinetic:       +657.986438
Potential:     -810.288223
External:        +0.000000
XC:            -488.567561
Entropy (-ST):   -0.387364
Local:          +30.845516
--------------------------
Free energy:   -610.411194
Extrapolated:  -610.217512

Fermi level: -5.51699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.91947    0.21832
  0   297     -5.49775    0.10045
  0   298     -5.38244    0.04591
  0   299     -5.37179    0.04215

  1   296     -5.94705    0.43850
  1   297     -5.55035    0.25895
  1   298     -5.38387    0.09287
  1   299     -5.37642    0.08752



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25647
  1 Ti    0.00000   -0.04953   -3.65434
  2 Ti    0.00000   -0.00356    2.98598
  3 O    -2.48421    0.00352   -0.94045
  4 O     2.48421    0.00352   -0.94045
  5 O    -0.00000    0.00216    1.45093
  6 O    -0.00000    0.01292   -1.51173
  7 Ti   -0.00000    0.02204    1.96169
  8 Ti   -0.00000    0.00082   -1.44592
  9 O    -0.84878    0.06533    0.17767
 10 O     0.84878    0.06533    0.17767
 11 O     0.00000   -0.01233   -0.83901
 12 O     0.00000   -0.08211    0.11933
 13 Ti   -0.00000    0.45562   -0.00991
 14 Ti   -0.00000    0.05485   -0.60330
 15 O    -0.04008   -0.10400    0.06091
 16 O     0.04008   -0.10400    0.06091
 17 O     0.00000   -0.07214   -1.26049
 18 O    -0.00000    0.03475    0.72758
 19 Ti   -0.00000    0.32833   -0.79759
 20 Ru    0.00000   -1.01781    0.19171
 21 O     0.38814   -0.87372    0.12169
 22 O    -0.38814   -0.87372    0.12169
 23 O    -0.00000    0.27579    0.19516
 24 O     0.00000   -0.01038    2.24640
 25 Ti   -0.00000    0.02293   -3.66970
 26 Ti   -0.00000    0.00542    2.98643
 27 O    -2.48164   -0.00089   -0.93886
 28 O     2.48164   -0.00089   -0.93886
 29 O     0.00000   -0.00941    1.37615
 30 O     0.00000   -0.00864   -1.50645
 31 Ti    0.00000   -0.03617    1.96749
 32 Ti   -0.00000    0.18521   -1.68700
 33 O    -0.90212   -0.01003    0.22909
 34 O     0.90212   -0.01003    0.22909
 35 O     0.00000   -0.00639   -0.72747
 36 O    -0.00000    0.03414    0.23110
 37 Ti    0.00000   -0.43675    0.03249
 38 Ti    0.00000   -0.10490   -0.60848
 39 O    -0.10255    0.09113    0.04577
 40 O     0.10255    0.09113    0.04577
 41 O    -0.00000    0.14576    0.44098
 42 O    -0.00000    0.12799    0.59068
 43 Ti    0.00000   -0.58609   -0.93050
 44 Ti    0.00000   -0.89768   -2.85239
 45 O    -0.22425    2.14427    0.93413
 46 O     0.22425    2.14427    0.93413
 47 O    -0.00000    0.36096    0.92447
 48 O    -0.00000    0.00527    2.24126
 49 Ti   -0.00000    0.02547   -3.62013
 50 Ti    0.00000   -0.00182    2.99154
 51 O    -2.48597   -0.00239   -0.94105
 52 O     2.48597   -0.00239   -0.94105
 53 O    -0.00000    0.01699    1.30088
 54 O    -0.00000    0.00053   -1.51156
 55 Ti   -0.00000    0.01374    1.93985
 56 Ti    0.00000   -0.19308   -1.57511
 57 O    -0.83379   -0.02657    0.12897
 58 O     0.83379   -0.02657    0.12897
 59 O    -0.00000    0.07175   -0.72149
 60 O     0.00000   -0.05184    0.25505
 61 Ti   -0.00000    0.00858   -0.53637
 62 Ti   -0.00000    0.10861   -0.63542
 63 O    -0.00510    0.02391    0.16349
 64 O     0.00510    0.02391    0.16349
 65 O     0.00000   -0.14244    0.61676
 66 O     0.00000   -0.36292    0.66818
 67 Ti   -0.00000    0.37281   -0.95179
 68 Ti   -0.00000    2.53228   -1.12024
 69 O    -0.46070   -1.49846    1.09655
 70 O     0.46070   -1.49846    1.09655
 71 O     0.00000   -0.64333    0.45114
 72 N     0.00000   -0.03742   -1.38922
 73 N    -0.00000    0.00567    0.63503
 74 O    -0.00000    0.01855    0.86818

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.162151   24.580406    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.165343   25.715417    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.173716   26.903560    ( 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  -2.72   +inf  -610.226854    3      1      
iter:   2  22:16:25  -3.17  -2.90  -610.290995    4      1      
iter:   3  22:18:23  -3.66  -2.99  -610.253304    3      1      
iter:   4  22:20:20  -4.04  -3.27  -610.248275    3      1      
iter:   5  22:22:16  -3.65  -3.34  -610.228562    4      1      
iter:   6  22:24:12  -3.59  -3.63  -610.233227    3      1      
iter:   7  22:26:08  -3.60  -3.77  -610.232564    3      1      
iter:   8  22:28:02  -4.17  -3.81  -610.230240    3      1      
iter:   9  22:29:57  -4.30  -3.98  -610.229431    3      1      
iter:  10  22:31:51  -4.66  -4.03  -610.228532    3      1      
iter:  11  22:33:43  -4.95  -4.11  -610.228980    3      1      
iter:  12  22:35:37  -4.77  -4.17  -610.227928    3      1      
iter:  13  22:37:31  -5.47  -4.18  -610.228410    3      1      
iter:  14  22:39:24  -5.24  -4.24  -610.228627    2      1      
iter:  15  22:41:17  -5.35  -4.34  -610.228242    3      1      
iter:  16  22:43:07  -5.65  -4.52  -610.228388    3      1      
iter:  17  22:44:57  -5.62  -4.54  -610.228467    2      1      
iter:  18  22:46:46  -5.27  -4.55  -610.228654    3      1      
iter:  19  22:48:37  -5.93  -4.62  -610.228508    3      1      
iter:  20  22:50:26  -6.57  -4.82  -610.228523    2      1      
iter:  21  22:52:14  -6.55  -4.87  -610.228531    2      1      
iter:  22  22:54:03  -6.78  -5.15  -610.228545    2      1      
iter:  23  22:55:51  -6.88  -5.18  -610.228520    2      1      
iter:  24  22:57:34  -7.22  -5.28  -610.228528    2      1      
iter:  25  22:59:18  -7.45  -5.32  -610.228524    2      1      

Converged after 25 iterations.

Dipole moment: (-53.287122, -55.506648, 1.101509) |e|*Ang

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

Kinetic:       +656.296878
Potential:     -808.991871
External:        +0.000000
XC:            -488.185565
Entropy (-ST):   -0.387377
Local:          +30.845723
--------------------------
Free energy:   -610.422212
Extrapolated:  -610.228524

Fermi level: -5.52004

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92240    0.21832
  0   297     -5.50086    0.10048
  0   298     -5.38552    0.04592
  0   299     -5.37480    0.04214

  1   296     -5.94996    0.43849
  1   297     -5.55345    0.25900
  1   298     -5.38685    0.09281
  1   299     -5.37950    0.08754



Forces in eV/Ang:
  0 O    -0.00000    0.00618    2.25713
  1 Ti    0.00000   -0.04953   -3.65455
  2 Ti    0.00000   -0.00356    2.98572
  3 O    -2.48438    0.00352   -0.94060
  4 O     2.48438    0.00352   -0.94060
  5 O    -0.00000    0.00216    1.45103
  6 O    -0.00000    0.01292   -1.51156
  7 Ti   -0.00000    0.02208    1.96180
  8 Ti   -0.00000    0.00080   -1.44593
  9 O    -0.84873    0.06533    0.17780
 10 O     0.84873    0.06533    0.17780
 11 O     0.00000   -0.01234   -0.83892
 12 O     0.00000   -0.08209    0.11955
 13 Ti   -0.00000    0.45590   -0.00961
 14 Ti   -0.00000    0.05480   -0.60307
 15 O    -0.04000   -0.10398    0.06097
 16 O     0.04000   -0.10398    0.06097
 17 O     0.00000   -0.07251   -1.26091
 18 O    -0.00000    0.03459    0.72736
 19 Ti   -0.00000    0.32798   -0.79870
 20 Ru    0.00000   -1.01528    0.18857
 21 O     0.38810   -0.87416    0.12133
 22 O    -0.38810   -0.87416    0.12133
 23 O    -0.00000    0.27581    0.19045
 24 O     0.00000   -0.01038    2.24706
 25 Ti   -0.00000    0.02293   -3.66991
 26 Ti   -0.00000    0.00542    2.98616
 27 O    -2.48181   -0.00089   -0.93901
 28 O     2.48181   -0.00089   -0.93901
 29 O     0.00000   -0.00941    1.37626
 30 O     0.00000   -0.00864   -1.50629
 31 Ti    0.00000   -0.03623    1.96757
 32 Ti   -0.00000    0.18515   -1.68708
 33 O    -0.90207   -0.01004    0.22921
 34 O     0.90207   -0.01004    0.22921
 35 O     0.00000   -0.00641   -0.72743
 36 O    -0.00000    0.03418    0.23124
 37 Ti    0.00000   -0.43698    0.03286
 38 Ti    0.00000   -0.10496   -0.60809
 39 O    -0.10243    0.09110    0.04582
 40 O     0.10243    0.09110    0.04582
 41 O    -0.00000    0.14581    0.44110
 42 O    -0.00000    0.12803    0.59018
 43 Ti    0.00000   -0.58545   -0.93097
 44 Ti    0.00000   -0.89807   -2.85456
 45 O    -0.22430    2.14483    0.93229
 46 O     0.22430    2.14483    0.93229
 47 O    -0.00000    0.36139    0.92161
 48 O    -0.00000    0.00527    2.24191
 49 Ti   -0.00000    0.02547   -3.62036
 50 Ti    0.00000   -0.00182    2.99127
 51 O    -2.48614   -0.00239   -0.94120
 52 O     2.48614   -0.00239   -0.94120
 53 O    -0.00000    0.01700    1.30098
 54 O    -0.00000    0.00053   -1.51139
 55 Ti   -0.00000    0.01375    1.93987
 56 Ti    0.00000   -0.19300   -1.57518
 57 O    -0.83372   -0.02657    0.12906
 58 O     0.83372   -0.02657    0.12906
 59 O    -0.00000    0.07177   -0.72142
 60 O     0.00000   -0.05188    0.25516
 61 Ti   -0.00000    0.00848   -0.53614
 62 Ti   -0.00000    0.10871   -0.63507
 63 O    -0.00496    0.02393    0.16359
 64 O     0.00496    0.02393    0.16359
 65 O     0.00000   -0.14237    0.61691
 66 O     0.00000   -0.36272    0.66793
 67 Ti   -0.00000    0.37273   -0.95178
 68 Ti   -0.00000    2.53066   -1.12156
 69 O    -0.46117   -1.49855    1.09639
 70 O     0.46117   -1.49855    1.09639
 71 O     0.00000   -0.64409    0.44755
 72 N     0.00000   -0.00615   -0.54099
 73 N     0.00000   -0.03224    0.26643
 74 O    -0.00000    0.03514    0.34797

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.166569   24.571525    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.171194   25.719866    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.178689   26.916433    ( 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  -2.47   +inf  -610.271835    4      1      
iter:   2  23:06:48  -2.60  -2.59  -610.430437    32     1      
iter:   3  23:08:45  -3.23  -2.72  -610.313801    4      1      
iter:   4  23:10:41  -3.72  -2.97  -610.297750    4      1      
iter:   5  23:12:36  -3.08  -3.03  -610.231249    33     1      
iter:   6  23:14:30  -3.16  -3.42  -610.232181    3      1      
iter:   7  23:16:24  -3.25  -3.51  -610.233206    3      1      
iter:   8  23:18:16  -3.23  -3.63  -610.219638    4      1      
iter:   9  23:20:09  -3.94  -3.49  -610.234793    4      1      
iter:  10  23:22:05  -4.47  -3.67  -610.229068    3      1      
iter:  11  23:24:04  -4.55  -3.85  -610.225271    3      1      
iter:  12  23:26:01  -4.51  -3.87  -610.226064    3      1      
iter:  13  23:28:01  -4.94  -3.92  -610.227833    3      1      
iter:  14  23:30:00  -4.69  -3.96  -610.222762    3      1      
iter:  15  23:31:57  -5.18  -3.91  -610.225922    3      1      
iter:  16  23:33:51  -5.42  -4.05  -610.225752    3      1      
iter:  17  23:35:46  -5.44  -4.21  -610.225419    3      1      
iter:  18  23:37:33  -5.76  -4.35  -610.225587    3      1      
iter:  19  23:39:24  -5.79  -4.42  -610.225417    3      1      
iter:  20  23:41:17  -5.75  -4.54  -610.225649    3      1      
iter:  21  23:43:08  -5.72  -4.74  -610.225599    2      1      
iter:  22  23:44:57  -6.25  -4.78  -610.225545    2      1      
iter:  23  23:46:41  -6.51  -4.83  -610.225498    2      1      
iter:  24  23:48:25  -6.64  -4.97  -610.225543    2      1      
iter:  25  23:50:08  -6.78  -5.17  -610.225532    2      1      
iter:  26  23:51:53  -6.93  -5.23  -610.225532    2      1      
iter:  27  23:53:40  -6.89  -5.24  -610.225530    2      1      
iter:  28  23:55:27  -7.31  -5.31  -610.225533    2      1      
iter:  29  23:57:11  -7.22  -5.43  -610.225528    2      1      
iter:  30  23:58:50  -7.41  -5.50  -610.225528    2      1      

Converged after 30 iterations.

Dipole moment: (-53.287155, -55.493761, 1.100605) |e|*Ang

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

Kinetic:       +653.609941
Potential:     -806.904110
External:        +0.000000
XC:            -487.582330
Entropy (-ST):   -0.387375
Local:          +30.844658
--------------------------
Free energy:   -610.419216
Extrapolated:  -610.225528

Fermi level: -5.52092

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92317    0.21831
  0   297     -5.50175    0.10050
  0   298     -5.38650    0.04596
  0   299     -5.37560    0.04211

  1   296     -5.95075    0.43848
  1   297     -5.55440    0.25908
  1   298     -5.38754    0.09268
  1   299     -5.38047    0.08760



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25671
  1 Ti    0.00000   -0.04951   -3.65444
  2 Ti    0.00000   -0.00356    2.98591
  3 O    -2.48433    0.00352   -0.94054
  4 O     2.48433    0.00352   -0.94054
  5 O    -0.00000    0.00217    1.45096
  6 O    -0.00000    0.01292   -1.51162
  7 Ti   -0.00000    0.02204    1.96159
  8 Ti   -0.00000    0.00080   -1.44625
  9 O    -0.84880    0.06532    0.17772
 10 O     0.84880    0.06532    0.17772
 11 O     0.00000   -0.01234   -0.83903
 12 O     0.00000   -0.08212    0.11947
 13 Ti   -0.00000    0.45578   -0.00998
 14 Ti   -0.00000    0.05482   -0.60305
 15 O    -0.03999   -0.10401    0.06094
 16 O     0.03999   -0.10401    0.06094
 17 O     0.00000   -0.07276   -1.26163
 18 O    -0.00000    0.03455    0.72738
 19 Ti   -0.00000    0.32749   -0.79792
 20 Ru    0.00000   -1.01272    0.18448
 21 O     0.38804   -0.87420    0.12302
 22 O    -0.38804   -0.87420    0.12302
 23 O    -0.00000    0.27555    0.19030
 24 O     0.00000   -0.01038    2.24663
 25 Ti   -0.00000    0.02291   -3.66981
 26 Ti   -0.00000    0.00542    2.98635
 27 O    -2.48176   -0.00089   -0.93895
 28 O     2.48176   -0.00089   -0.93895
 29 O     0.00000   -0.00941    1.37619
 30 O     0.00000   -0.00864   -1.50634
 31 Ti    0.00000   -0.03620    1.96736
 32 Ti   -0.00000    0.18519   -1.68739
 33 O    -0.90214   -0.01003    0.22913
 34 O     0.90214   -0.01003    0.22913
 35 O     0.00000   -0.00639   -0.72751
 36 O    -0.00000    0.03420    0.23128
 37 Ti    0.00000   -0.43693    0.03248
 38 Ti    0.00000   -0.10491   -0.60799
 39 O    -0.10244    0.09111    0.04579
 40 O     0.10244    0.09111    0.04579
 41 O    -0.00000    0.14582    0.44137
 42 O    -0.00000    0.12800    0.59021
 43 Ti    0.00000   -0.58495   -0.93003
 44 Ti    0.00000   -0.89794   -2.85450
 45 O    -0.22465    2.14464    0.93298
 46 O     0.22465    2.14464    0.93298
 47 O    -0.00000    0.36115    0.92177
 48 O    -0.00000    0.00527    2.24149
 49 Ti   -0.00000    0.02548   -3.62024
 50 Ti    0.00000   -0.00181    2.99146
 51 O    -2.48609   -0.00239   -0.94114
 52 O     2.48609   -0.00239   -0.94114
 53 O    -0.00000    0.01699    1.30092
 54 O    -0.00000    0.00053   -1.51145
 55 Ti   -0.00000    0.01376    1.93971
 56 Ti    0.00000   -0.19304   -1.57545
 57 O    -0.83381   -0.02657    0.12900
 58 O     0.83381   -0.02657    0.12900
 59 O    -0.00000    0.07176   -0.72151
 60 O     0.00000   -0.05188    0.25516
 61 Ti   -0.00000    0.00856   -0.53652
 62 Ti   -0.00000    0.10864   -0.63495
 63 O    -0.00491    0.02394    0.16358
 64 O     0.00491    0.02394    0.16358
 65 O     0.00000   -0.14239    0.61730
 66 O     0.00000   -0.36268    0.66784
 67 Ti   -0.00000    0.37256   -0.95075
 68 Ti   -0.00000    2.52960   -1.12192
 69 O    -0.46146   -1.49839    1.09676
 70 O     0.46146   -1.49839    1.09676
 71 O     0.00000   -0.64357    0.44751
 72 N     0.00000   -0.01393    0.97167
 73 N     0.00000   -0.04161   -0.52775
 74 O     0.00000   -0.00896   -0.37690

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.167769   24.581657    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.167333   25.717922    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.175735   26.907752    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:08:02  -2.64   +inf  -610.336774    3      1      
iter:   2  00:10:04  -3.33  -2.90  -610.289918    3      1      
iter:   3  00:12:03  -3.83  -2.97  -610.275148    3      1      
iter:   4  00:14:00  -3.61  -3.19  -610.242796    3      1      
iter:   5  00:15:55  -3.75  -3.43  -610.251549    4      1      
iter:   6  00:17:51  -3.51  -3.46  -610.242151    4      1      
iter:   7  00:19:48  -3.55  -3.60  -610.229760    3      1      
iter:   8  00:21:45  -3.89  -3.80  -610.230840    3      1      
iter:   9  00:23:43  -4.41  -3.87  -610.231536    3      1      
iter:  10  00:25:41  -4.80  -3.98  -610.230149    3      1      
iter:  11  00:27:41  -5.11  -4.00  -610.231648    3      1      
iter:  12  00:29:36  -5.10  -4.13  -610.230378    3      1      
iter:  13  00:31:32  -5.09  -4.16  -610.229925    3      1      
iter:  14  00:33:31  -5.41  -4.30  -610.229656    3      1      
iter:  15  00:35:27  -5.96  -4.35  -610.229696    2      1      
iter:  16  00:37:22  -5.55  -4.43  -610.229711    3      1      
iter:  17  00:39:13  -5.81  -4.57  -610.229637    3      1      
iter:  18  00:41:02  -6.10  -4.74  -610.229641    2      1      
iter:  19  00:42:52  -6.45  -4.78  -610.229618    2      1      
iter:  20  00:44:42  -6.64  -4.91  -610.229628    3      1      
iter:  21  00:46:31  -6.59  -5.10  -610.229621    2      1      
iter:  22  00:48:24  -7.05  -5.13  -610.229632    2      1      
iter:  23  00:50:08  -6.90  -5.18  -610.229620    2      1      
iter:  24  00:51:47  -7.23  -5.29  -610.229625    2      1      
iter:  25  00:53:22  -7.12  -5.36  -610.229621    2      1      
iter:  26  00:54:56  -7.42  -5.34  -610.229628    2      1      

Converged after 26 iterations.

Dipole moment: (-53.287183, -55.494434, 1.099845) |e|*Ang

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

Kinetic:       +655.917268
Potential:     -808.693108
External:        +0.000000
XC:            -488.107605
Entropy (-ST):   -0.387369
Local:          +30.847502
--------------------------
Free energy:   -610.423313
Extrapolated:  -610.229628

Fermi level: -5.52155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92387    0.21832
  0   297     -5.50239    0.10050
  0   298     -5.38712    0.04596
  0   299     -5.37619    0.04210

  1   296     -5.95146    0.43849
  1   297     -5.55498    0.25902
  1   298     -5.38823    0.09272
  1   299     -5.38108    0.08759



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25649
  1 Ti    0.00000   -0.04952   -3.65432
  2 Ti    0.00000   -0.00356    2.98588
  3 O    -2.48427    0.00352   -0.94049
  4 O     2.48427    0.00352   -0.94049
  5 O    -0.00000    0.00216    1.45110
  6 O    -0.00000    0.01292   -1.51168
  7 Ti   -0.00000    0.02209    1.96161
  8 Ti   -0.00000    0.00080   -1.44620
  9 O    -0.84875    0.06533    0.17768
 10 O     0.84875    0.06533    0.17768
 11 O     0.00000   -0.01233   -0.83877
 12 O     0.00000   -0.08212    0.11963
 13 Ti   -0.00000    0.45596   -0.00971
 14 Ti   -0.00000    0.05481   -0.60306
 15 O    -0.04008   -0.10399    0.06101
 16 O     0.04008   -0.10399    0.06101
 17 O     0.00000   -0.07251   -1.26117
 18 O    -0.00000    0.03454    0.72784
 19 Ti   -0.00000    0.32807   -0.79730
 20 Ru    0.00000   -1.01418    0.18782
 21 O     0.38789   -0.87380    0.12430
 22 O    -0.38789   -0.87380    0.12430
 23 O    -0.00000    0.27516    0.19490
 24 O     0.00000   -0.01038    2.24643
 25 Ti   -0.00000    0.02292   -3.66969
 26 Ti   -0.00000    0.00542    2.98631
 27 O    -2.48170   -0.00089   -0.93890
 28 O     2.48170   -0.00089   -0.93890
 29 O     0.00000   -0.00942    1.37634
 30 O     0.00000   -0.00864   -1.50641
 31 Ti    0.00000   -0.03624    1.96738
 32 Ti   -0.00000    0.18516   -1.68740
 33 O    -0.90208   -0.01003    0.22909
 34 O     0.90208   -0.01003    0.22909
 35 O     0.00000   -0.00639   -0.72728
 36 O    -0.00000    0.03413    0.23144
 37 Ti    0.00000   -0.43711    0.03273
 38 Ti    0.00000   -0.10500   -0.60807
 39 O    -0.10252    0.09108    0.04584
 40 O     0.10252    0.09108    0.04584
 41 O    -0.00000    0.14583    0.44141
 42 O    -0.00000    0.12801    0.59081
 43 Ti    0.00000   -0.58557   -0.92983
 44 Ti    0.00000   -0.89850   -2.85227
 45 O    -0.22459    2.14415    0.93384
 46 O     0.22459    2.14415    0.93384
 47 O    -0.00000    0.36090    0.92382
 48 O    -0.00000    0.00527    2.24128
 49 Ti   -0.00000    0.02548   -3.62013
 50 Ti    0.00000   -0.00181    2.99143
 51 O    -2.48602   -0.00239   -0.94109
 52 O     2.48602   -0.00239   -0.94109
 53 O    -0.00000    0.01700    1.30106
 54 O    -0.00000    0.00053   -1.51151
 55 Ti   -0.00000    0.01376    1.93969
 56 Ti    0.00000   -0.19300   -1.57547
 57 O    -0.83374   -0.02658    0.12893
 58 O     0.83374   -0.02658    0.12893
 59 O    -0.00000    0.07177   -0.72128
 60 O     0.00000   -0.05181    0.25531
 61 Ti   -0.00000    0.00854   -0.53626
 62 Ti   -0.00000    0.10876   -0.63507
 63 O    -0.00500    0.02394    0.16359
 64 O     0.00500    0.02394    0.16359
 65 O     0.00000   -0.14237    0.61744
 66 O     0.00000   -0.36273    0.66838
 67 Ti   -0.00000    0.37250   -0.95121
 68 Ti   -0.00000    2.53096   -1.12139
 69 O    -0.46101   -1.49823    1.09641
 70 O     0.46101   -1.49823    1.09641
 71 O     0.00000   -0.64279    0.45090
 72 N     0.00000   -0.03583   -0.38356
 73 N     0.00000   -0.01114    0.24602
 74 O    -0.00000    0.00482    0.20438

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.165217   24.578160    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.168168   25.718400    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.178906   26.911146    ( 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  01:06:39  -3.43   +inf  -610.220636    4      1      
iter:   2  01:08:35  -3.97  -3.24  -610.245229    4      1      
iter:   3  01:10:34  -4.47  -3.33  -610.234500    3      1      
iter:   4  01:12:31  -4.82  -3.62  -610.233510    3      1      
iter:   5  01:14:26  -4.25  -3.72  -610.230715    3      1      
iter:   6  01:16:20  -4.36  -3.98  -610.231464    3      1      
iter:   7  01:18:13  -4.24  -4.16  -610.231134    3      1      
iter:   8  01:20:09  -4.92  -4.20  -610.230542    2      1      
iter:   9  01:22:01  -5.23  -4.31  -610.230531    2      1      
iter:  10  01:23:57  -5.67  -4.40  -610.230602    3      1      
iter:  11  01:25:53  -5.66  -4.47  -610.230931    3      1      
iter:  12  01:27:50  -5.43  -4.44  -610.230504    3      1      
iter:  13  01:29:44  -6.26  -4.55  -610.230556    2      1      
iter:  14  01:31:39  -6.38  -4.58  -610.230587    2      1      
iter:  15  01:33:26  -6.30  -4.65  -610.230473    3      1      
iter:  16  01:35:11  -6.19  -4.92  -610.230529    2      1      
iter:  17  01:36:57  -6.41  -4.95  -610.230563    2      1      
iter:  18  01:38:43  -6.33  -5.04  -610.230568    2      1      
iter:  19  01:40:27  -7.05  -5.12  -610.230575    2      1      
iter:  20  01:42:11  -7.26  -5.21  -610.230554    2      1      
iter:  21  01:43:55  -7.37  -5.36  -610.230565    2      1      
iter:  22  01:45:39  -7.30  -5.42  -610.230573    2      1      
iter:  23  01:47:21  -7.50  -5.48  -610.230557    2      1      

Converged after 23 iterations.

Dipole moment: (-53.287148, -55.495433, 1.098483) |e|*Ang

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

Kinetic:       +655.099525
Potential:     -808.066557
External:        +0.000000
XC:            -487.916119
Entropy (-ST):   -0.387413
Local:          +30.846301
--------------------------
Free energy:   -610.424263
Extrapolated:  -610.230557

Fermi level: -5.52293

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92512    0.21831
  0   297     -5.50375    0.10049
  0   298     -5.38846    0.04594
  0   299     -5.37767    0.04213

  1   296     -5.95271    0.43848
  1   297     -5.55638    0.25904
  1   298     -5.38966    0.09276
  1   299     -5.38243    0.08757



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25729
  1 Ti    0.00000   -0.04953   -3.65407
  2 Ti    0.00000   -0.00356    2.98611
  3 O    -2.48430    0.00352   -0.94031
  4 O     2.48430    0.00352   -0.94031
  5 O    -0.00000    0.00216    1.45110
  6 O    -0.00000    0.01292   -1.51158
  7 Ti   -0.00000    0.02207    1.96180
  8 Ti   -0.00000    0.00080   -1.44608
  9 O    -0.84874    0.06533    0.17779
 10 O     0.84874    0.06533    0.17779
 11 O     0.00000   -0.01233   -0.83890
 12 O     0.00000   -0.08212    0.11952
 13 Ti   -0.00000    0.45588   -0.00996
 14 Ti   -0.00000    0.05481   -0.60331
 15 O    -0.03997   -0.10397    0.06082
 16 O     0.03997   -0.10397    0.06082
 17 O     0.00000   -0.07263   -1.26115
 18 O    -0.00000    0.03456    0.72737
 19 Ti   -0.00000    0.32765   -0.79880
 20 Ru    0.00000   -1.01407    0.18536
 21 O     0.38797   -0.87398    0.12205
 22 O    -0.38797   -0.87398    0.12205
 23 O    -0.00000    0.27559    0.19049
 24 O     0.00000   -0.01038    2.24723
 25 Ti   -0.00000    0.02292   -3.66943
 26 Ti   -0.00000    0.00542    2.98655
 27 O    -2.48173   -0.00089   -0.93872
 28 O     2.48173   -0.00089   -0.93872
 29 O     0.00000   -0.00941    1.37633
 30 O     0.00000   -0.00864   -1.50630
 31 Ti    0.00000   -0.03621    1.96757
 32 Ti   -0.00000    0.18516   -1.68727
 33 O    -0.90208   -0.01003    0.22920
 34 O     0.90208   -0.01003    0.22920
 35 O     0.00000   -0.00641   -0.72740
 36 O    -0.00000    0.03415    0.23129
 37 Ti    0.00000   -0.43702    0.03252
 38 Ti    0.00000   -0.10496   -0.60828
 39 O    -0.10239    0.09109    0.04570
 40 O     0.10239    0.09109    0.04570
 41 O    -0.00000    0.14578    0.44106
 42 O    -0.00000    0.12795    0.59027
 43 Ti    0.00000   -0.58502   -0.93118
 44 Ti    0.00000   -0.89805   -2.85546
 45 O    -0.22471    2.14466    0.93216
 46 O     0.22471    2.14466    0.93216
 47 O    -0.00000    0.36119    0.92089
 48 O    -0.00000    0.00527    2.24208
 49 Ti   -0.00000    0.02548   -3.61988
 50 Ti    0.00000   -0.00182    2.99166
 51 O    -2.48606   -0.00239   -0.94091
 52 O     2.48606   -0.00239   -0.94091
 53 O    -0.00000    0.01699    1.30106
 54 O    -0.00000    0.00053   -1.51141
 55 Ti   -0.00000    0.01375    1.93988
 56 Ti    0.00000   -0.19301   -1.57533
 57 O    -0.83374   -0.02657    0.12904
 58 O     0.83374   -0.02657    0.12904
 59 O    -0.00000    0.07177   -0.72139
 60 O     0.00000   -0.05183    0.25514
 61 Ti   -0.00000    0.00855   -0.53659
 62 Ti   -0.00000    0.10871   -0.63526
 63 O    -0.00489    0.02392    0.16346
 64 O     0.00489    0.02392    0.16346
 65 O     0.00000   -0.14241    0.61713
 66 O     0.00000   -0.36269    0.66787
 67 Ti   -0.00000    0.37250   -0.95200
 68 Ti   -0.00000    2.53009   -1.12251
 69 O    -0.46134   -1.49860    1.09563
 70 O     0.46134   -1.49860    1.09563
 71 O     0.00000   -0.64365    0.44717
 72 N     0.00000   -0.02394    0.05455
 73 N     0.00000   -0.01706    0.03034
 74 O     0.00000   -0.01944   -0.05532

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.162522   24.578171    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.168164   25.718373    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.180979   26.910619    ( 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  -4.36   +inf  -610.231649    3      1      
iter:   2  01:59:19  -4.95  -4.33  -610.230376    2      1      
iter:   3  02:01:15  -5.31  -4.37  -610.230754    2      1      
iter:   4  02:03:11  -5.58  -4.67  -610.230701    2      1      
iter:   5  02:05:09  -5.43  -4.72  -610.230771    3      1      
iter:   6  02:07:07  -5.27  -4.96  -610.230623    2      1      
iter:   7  02:09:05  -6.02  -4.99  -610.230561    2      1      
iter:   8  02:11:01  -6.27  -5.04  -610.230562    2      1      
iter:   9  02:12:53  -6.10  -5.03  -610.230545    2      1      
iter:  10  02:14:50  -6.14  -5.02  -610.230529    2      1      
iter:  11  02:16:47  -5.71  -4.98  -610.230556    2      1      
iter:  12  02:18:37  -6.55  -4.86  -610.230547    2      1      
iter:  13  02:20:17  -5.46  -4.93  -610.230544    3      1      
iter:  14  02:22:01  -6.31  -5.21  -610.230557    2      1      
iter:  15  02:23:44  -6.27  -5.38  -610.230580    2      1      
iter:  16  02:25:28  -5.90  -5.34  -610.230560    2      1      
iter:  17  02:27:05  -6.67  -5.35  -610.230567    2      1      
iter:  18  02:28:43  -6.83  -5.37  -610.230568    2      1      
iter:  19  02:30:16  -6.70  -5.33  -610.230558    2      1      
iter:  20  02:31:50  -7.14  -5.27  -610.230556    2      1      
iter:  21  02:33:26  -6.78  -5.26  -610.230556    2      1      
iter:  22  02:35:05  -6.99  -5.20  -610.230556    2      1      
iter:  23  02:36:39  -7.24  -5.42  -610.230560    2      1      
iter:  24  02:38:13  -7.06  -5.48  -610.230559    2      1      
iter:  25  02:39:46  -6.97  -5.56  -610.230568    2      1      
iter:  26  02:41:20  -6.79  -5.77  -610.230573    2      1      
iter:  27  02:42:54  -7.32  -5.95  -610.230572    2      1      
iter:  28  02:44:29  -8.04  -6.09  -610.230569    2      1      

Converged after 28 iterations.

Dipole moment: (-53.287158, -55.497223, 1.099861) |e|*Ang

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

Kinetic:       +655.130603
Potential:     -808.086113
External:        +0.000000
XC:            -487.927081
Entropy (-ST):   -0.387400
Local:          +30.845722
--------------------------
Free energy:   -610.424269
Extrapolated:  -610.230569

Fermi level: -5.52165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92389    0.21831
  0   297     -5.50245    0.10048
  0   298     -5.38719    0.04594
  0   299     -5.37639    0.04213

  1   296     -5.95147    0.43848
  1   297     -5.55510    0.25904
  1   298     -5.38837    0.09275
  1   299     -5.38116    0.08757



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25650
  1 Ti    0.00000   -0.04952   -3.65459
  2 Ti    0.00000   -0.00356    2.98557
  3 O    -2.48424    0.00352   -0.94062
  4 O     2.48424    0.00352   -0.94062
  5 O    -0.00000    0.00216    1.45103
  6 O    -0.00000    0.01292   -1.51161
  7 Ti   -0.00000    0.02208    1.96165
  8 Ti   -0.00000    0.00080   -1.44617
  9 O    -0.84876    0.06534    0.17773
 10 O     0.84876    0.06534    0.17773
 11 O     0.00000   -0.01233   -0.83889
 12 O     0.00000   -0.08211    0.11963
 13 Ti   -0.00000    0.45594   -0.00971
 14 Ti   -0.00000    0.05479   -0.60309
 15 O    -0.04000   -0.10396    0.06103
 16 O     0.04000   -0.10396    0.06103
 17 O     0.00000   -0.07263   -1.26132
 18 O    -0.00000    0.03461    0.72746
 19 Ti   -0.00000    0.32760   -0.79730
 20 Ru    0.00000   -1.01460    0.18642
 21 O     0.38788   -0.87382    0.12338
 22 O    -0.38788   -0.87382    0.12338
 23 O    -0.00000    0.27556    0.19284
 24 O     0.00000   -0.01038    2.24643
 25 Ti   -0.00000    0.02292   -3.66995
 26 Ti   -0.00000    0.00542    2.98601
 27 O    -2.48168   -0.00089   -0.93903
 28 O     2.48168   -0.00089   -0.93903
 29 O     0.00000   -0.00941    1.37626
 30 O     0.00000   -0.00864   -1.50634
 31 Ti    0.00000   -0.03624    1.96742
 32 Ti   -0.00000    0.18515   -1.68737
 33 O    -0.90210   -0.01004    0.22914
 34 O     0.90210   -0.01004    0.22914
 35 O     0.00000   -0.00641   -0.72738
 36 O    -0.00000    0.03415    0.23136
 37 Ti    0.00000   -0.43704    0.03277
 38 Ti    0.00000   -0.10496   -0.60808
 39 O    -0.10244    0.09107    0.04589
 40 O     0.10244    0.09107    0.04589
 41 O    -0.00000    0.14579    0.44134
 42 O    -0.00000    0.12795    0.59038
 43 Ti    0.00000   -0.58527   -0.92985
 44 Ti    0.00000   -0.89751   -2.85303
 45 O    -0.22463    2.14424    0.93391
 46 O     0.22463    2.14424    0.93391
 47 O    -0.00000    0.36089    0.92293
 48 O    -0.00000    0.00527    2.24129
 49 Ti   -0.00000    0.02548   -3.62040
 50 Ti    0.00000   -0.00181    2.99112
 51 O    -2.48600   -0.00239   -0.94122
 52 O     2.48600   -0.00239   -0.94122
 53 O    -0.00000    0.01699    1.30098
 54 O    -0.00000    0.00053   -1.51144
 55 Ti   -0.00000    0.01376    1.93973
 56 Ti    0.00000   -0.19299   -1.57543
 57 O    -0.83376   -0.02657    0.12898
 58 O     0.83376   -0.02657    0.12898
 59 O    -0.00000    0.07177   -0.72139
 60 O     0.00000   -0.05184    0.25523
 61 Ti   -0.00000    0.00851   -0.53621
 62 Ti   -0.00000    0.10872   -0.63501
 63 O    -0.00496    0.02392    0.16364
 64 O     0.00496    0.02392    0.16364
 65 O     0.00000   -0.14236    0.61713
 66 O     0.00000   -0.36271    0.66795
 67 Ti   -0.00000    0.37283   -0.95067
 68 Ti   -0.00000    2.53048   -1.12087
 69 O    -0.46122   -1.49832    1.09668
 70 O     0.46122   -1.49832    1.09668
 71 O     0.00000   -0.64331    0.44916
 72 N     0.00000   -0.00190    0.05413
 73 N     0.00000   -0.02069    0.00136
 74 O     0.00000   -0.02990   -0.01961

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.150961   24.578283    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.168474   25.718354    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.190568   26.909008    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:49:11  -3.11   +inf  -610.231649    3      1      
iter:   2  02:51:09  -3.77  -3.99  -610.229886    2      1      
iter:   3  02:53:07  -4.13  -4.04  -610.230410    2      1      
iter:   4  02:55:06  -4.41  -4.21  -610.230371    2      1      
iter:   5  02:57:04  -4.61  -4.23  -610.230815    3      1      
iter:   6  02:59:03  -3.68  -4.23  -610.230601    3      1      
iter:   7  03:00:59  -4.53  -4.29  -610.230102    3      1      
iter:   8  03:02:55  -3.59  -4.38  -610.231199    3      1      
iter:   9  03:04:50  -4.26  -4.06  -610.229747    3      1      
iter:  10  03:06:46  -4.41  -4.24  -610.229969    2      1      
iter:  11  03:08:41  -4.31  -4.37  -610.229860    3      1      
iter:  12  03:10:37  -5.18  -4.48  -610.229866    2      1      
iter:  13  03:12:34  -4.66  -4.55  -610.229803    3      1      
iter:  14  03:14:28  -4.11  -4.70  -610.229935    3      1      
iter:  15  03:16:20  -4.89  -4.65  -610.229844    2      1      
iter:  16  03:18:11  -5.38  -4.67  -610.229899    2      1      
iter:  17  03:20:02  -5.74  -4.72  -610.229893    2      1      
iter:  18  03:21:52  -5.18  -4.72  -610.229930    2      1      
iter:  19  03:23:43  -5.50  -4.62  -610.229884    3      1      
iter:  20  03:25:34  -4.73  -4.84  -610.229918    3      1      
iter:  21  03:27:16  -5.48  -5.07  -610.229864    3      1      
iter:  22  03:28:53  -6.68  -5.09  -610.229868    2      1      
iter:  23  03:30:33  -5.60  -5.16  -610.229851    2      1      
iter:  24  03:32:11  -5.71  -5.45  -610.229871    2      1      
iter:  25  03:33:46  -6.67  -5.49  -610.229864    2      1      
iter:  26  03:35:25  -6.18  -5.57  -610.229859    2      1      
iter:  27  03:37:00  -6.51  -5.35  -610.229861    2      1      
iter:  28  03:38:39  -5.83  -5.60  -610.229869    2      1      
iter:  29  03:40:19  -7.06  -5.61  -610.229861    2      1      
iter:  30  03:41:52  -6.67  -5.86  -610.229867    2      1      
iter:  31  03:43:27  -6.50  -5.85  -610.229863    2      1      
iter:  32  03:45:01  -7.00  -5.58  -610.229866    2      1      
iter:  33  03:46:37  -7.47  -5.91  -610.229865    2      1      

Converged after 33 iterations.

Dipole moment: (-53.287160, -55.502828, 1.101739) |e|*Ang

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

Kinetic:       +655.282695
Potential:     -808.201358
External:        +0.000000
XC:            -487.962181
Entropy (-ST):   -0.387402
Local:          +30.844680
--------------------------
Free energy:   -610.423566
Extrapolated:  -610.229865

Fermi level: -5.51988

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92217    0.21831
  0   297     -5.50061    0.10044
  0   298     -5.38537    0.04593
  0   299     -5.37472    0.04217

  1   296     -5.94976    0.43849
  1   297     -5.55331    0.25902
  1   298     -5.38668    0.09281
  1   299     -5.37935    0.08754



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25672
  1 Ti    0.00000   -0.04952   -3.65419
  2 Ti    0.00000   -0.00356    2.98591
  3 O    -2.48420    0.00352   -0.94050
  4 O     2.48420    0.00352   -0.94050
  5 O    -0.00000    0.00216    1.45090
  6 O    -0.00000    0.01292   -1.51170
  7 Ti   -0.00000    0.02206    1.96167
  8 Ti   -0.00000    0.00081   -1.44614
  9 O    -0.84879    0.06534    0.17769
 10 O     0.84879    0.06534    0.17769
 11 O     0.00000   -0.01233   -0.83895
 12 O     0.00000   -0.08209    0.11952
 13 Ti   -0.00000    0.45570   -0.00982
 14 Ti   -0.00000    0.05476   -0.60305
 15 O    -0.04001   -0.10394    0.06097
 16 O     0.04001   -0.10394    0.06097
 17 O     0.00000   -0.07255   -1.26121
 18 O    -0.00000    0.03477    0.72738
 19 Ti   -0.00000    0.32727   -0.79692
 20 Ru    0.00000   -1.01665    0.18631
 21 O     0.38791   -0.87340    0.12213
 22 O    -0.38791   -0.87340    0.12213
 23 O    -0.00000    0.27615    0.19285
 24 O     0.00000   -0.01038    2.24665
 25 Ti   -0.00000    0.02292   -3.66956
 26 Ti   -0.00000    0.00542    2.98635
 27 O    -2.48163   -0.00089   -0.93891
 28 O     2.48163   -0.00089   -0.93891
 29 O     0.00000   -0.00941    1.37612
 30 O     0.00000   -0.00864   -1.50643
 31 Ti    0.00000   -0.03622    1.96744
 32 Ti   -0.00000    0.18517   -1.68729
 33 O    -0.90213   -0.01004    0.22910
 34 O     0.90213   -0.01004    0.22910
 35 O     0.00000   -0.00641   -0.72743
 36 O    -0.00000    0.03413    0.23126
 37 Ti    0.00000   -0.43688    0.03254
 38 Ti    0.00000   -0.10489   -0.60815
 39 O    -0.10245    0.09109    0.04584
 40 O     0.10245    0.09109    0.04584
 41 O    -0.00000    0.14572    0.44121
 42 O    -0.00000    0.12784    0.59041
 43 Ti    0.00000   -0.58558   -0.93001
 44 Ti    0.00000   -0.89622   -2.85357
 45 O    -0.22474    2.14414    0.93468
 46 O     0.22474    2.14414    0.93468
 47 O    -0.00000    0.36058    0.92306
 48 O    -0.00000    0.00527    2.24150
 49 Ti   -0.00000    0.02548   -3.61999
 50 Ti    0.00000   -0.00181    2.99146
 51 O    -2.48596   -0.00239   -0.94110
 52 O     2.48596   -0.00239   -0.94110
 53 O    -0.00000    0.01700    1.30084
 54 O    -0.00000    0.00054   -1.51153
 55 Ti   -0.00000    0.01376    1.93977
 56 Ti    0.00000   -0.19302   -1.57535
 57 O    -0.83379   -0.02657    0.12895
 58 O     0.83379   -0.02657    0.12895
 59 O    -0.00000    0.07177   -0.72145
 60 O     0.00000   -0.05184    0.25515
 61 Ti   -0.00000    0.00866   -0.53629
 62 Ti   -0.00000    0.10868   -0.63496
 63 O    -0.00500    0.02390    0.16358
 64 O     0.00500    0.02390    0.16358
 65 O     0.00000   -0.14238    0.61694
 66 O     0.00000   -0.36272    0.66782
 67 Ti   -0.00000    0.37345   -0.95064
 68 Ti   -0.00000    2.53100   -1.12009
 69 O    -0.46118   -1.49856    1.09649
 70 O     0.46118   -1.49856    1.09649
 71 O     0.00000   -0.64355    0.44865
 72 N    -0.00000    0.00446    0.09771
 73 N     0.00000   -0.04112   -0.10171
 74 O     0.00000   -0.06123    0.07281

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            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    1.115745   24.579528    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.168784   25.717350    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.218732   26.904581    ( 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  03:51:17  -2.17   +inf  -610.229395    3      1      
iter:   2  03:53:16  -2.85  -3.56  -610.227661    3      1      
iter:   3  03:55:16  -3.21  -3.61  -610.229370    2      1      
iter:   4  03:57:18  -3.46  -3.77  -610.228087    3      1      
iter:   5  03:59:18  -3.42  -3.89  -610.228269    3      1      
iter:   6  04:01:18  -3.73  -3.98  -610.228281    3      1      
iter:   7  04:03:16  -3.90  -3.98  -610.227827    2      1      
iter:   8  04:05:11  -4.19  -4.04  -610.227656    2      1      
iter:   9  04:07:09  -4.45  -4.12  -610.228354    2      1      
iter:  10  04:09:05  -4.45  -4.25  -610.228016    2      1      
iter:  11  04:11:02  -4.91  -4.48  -610.227940    2      1      
iter:  12  04:12:56  -4.98  -4.50  -610.227913    2      1      
iter:  13  04:14:56  -5.32  -4.45  -610.227791    3      1      
iter:  14  04:16:55  -5.77  -4.60  -610.227856    2      1      
iter:  15  04:18:53  -5.57  -4.64  -610.227866    2      1      
iter:  16  04:20:48  -5.51  -4.56  -610.227651    2      1      
iter:  17  04:22:42  -6.06  -4.64  -610.227747    2      1      
iter:  18  04:24:33  -5.83  -4.61  -610.227782    2      1      
iter:  19  04:26:22  -5.84  -4.62  -610.227819    2      1      
iter:  20  04:28:11  -6.61  -4.76  -610.227861    2      1      
iter:  21  04:29:55  -5.82  -4.70  -610.227831    3      1      
iter:  22  04:31:43  -6.24  -4.91  -610.227845    2      1      
iter:  23  04:33:28  -6.44  -5.16  -610.227823    2      1      
iter:  24  04:35:09  -6.92  -5.23  -610.227826    2      1      
iter:  25  04:36:51  -7.24  -5.37  -610.227826    2      1      
iter:  26  04:38:34  -6.84  -5.48  -610.227822    2      1      
iter:  27  04:40:15  -7.62  -5.55  -610.227821    2      1      

Converged after 27 iterations.

Dipole moment: (-53.287161, -55.529245, 1.102806) |e|*Ang

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

Kinetic:       +655.714170
Potential:     -808.533153
External:        +0.000000
XC:            -488.058606
Entropy (-ST):   -0.387485
Local:          +30.843511
--------------------------
Free energy:   -610.421563
Extrapolated:  -610.227821

Fermi level: -5.51894

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92117    0.21831
  0   297     -5.49945    0.10032
  0   298     -5.38430    0.04588
  0   299     -5.37415    0.04229

  1   296     -5.94874    0.43848
  1   297     -5.55233    0.25898
  1   298     -5.38600    0.09300
  1   299     -5.37830    0.08747



Forces in eV/Ang:
  0 O    -0.00000    0.00618    2.25649
  1 Ti    0.00000   -0.04953   -3.65452
  2 Ti    0.00000   -0.00356    2.98582
  3 O    -2.48410    0.00352   -0.94053
  4 O     2.48410    0.00352   -0.94053
  5 O    -0.00000    0.00217    1.45078
  6 O    -0.00000    0.01292   -1.51180
  7 Ti   -0.00000    0.02207    1.96198
  8 Ti   -0.00000    0.00080   -1.44560
  9 O    -0.84880    0.06534    0.17764
 10 O     0.84880    0.06534    0.17764
 11 O     0.00000   -0.01232   -0.83913
 12 O     0.00000   -0.08205    0.11941
 13 Ti   -0.00000    0.45553   -0.00943
 14 Ti   -0.00000    0.05458   -0.60275
 15 O    -0.03991   -0.10384    0.06098
 16 O     0.03991   -0.10384    0.06098
 17 O     0.00000   -0.07238   -1.26081
 18 O    -0.00000    0.03527    0.72699
 19 Ti   -0.00000    0.32559   -0.79553
 20 Ru    0.00000   -1.02301    0.18478
 21 O     0.38767   -0.87199    0.11921
 22 O    -0.38767   -0.87199    0.11921
 23 O    -0.00000    0.27776    0.19356
 24 O     0.00000   -0.01038    2.24641
 25 Ti   -0.00000    0.02292   -3.66989
 26 Ti   -0.00000    0.00542    2.98626
 27 O    -2.48154   -0.00089   -0.93894
 28 O     2.48154   -0.00089   -0.93894
 29 O     0.00000   -0.00941    1.37599
 30 O     0.00000   -0.00864   -1.50653
 31 Ti    0.00000   -0.03624    1.96772
 32 Ti   -0.00000    0.18515   -1.68679
 33 O    -0.90213   -0.01004    0.22904
 34 O     0.90213   -0.01004    0.22904
 35 O     0.00000   -0.00642   -0.72759
 36 O    -0.00000    0.03406    0.23107
 37 Ti    0.00000   -0.43679    0.03272
 38 Ti    0.00000   -0.10477   -0.60809
 39 O    -0.10233    0.09108    0.04587
 40 O     0.10233    0.09108    0.04587
 41 O    -0.00000    0.14548    0.44119
 42 O    -0.00000    0.12741    0.59037
 43 Ti    0.00000   -0.58586   -0.93029
 44 Ti    0.00000   -0.89170   -2.85594
 45 O    -0.22514    2.14359    0.93755
 46 O     0.22514    2.14359    0.93755
 47 O    -0.00000    0.35947    0.92382
 48 O    -0.00000    0.00528    2.24127
 49 Ti   -0.00000    0.02548   -3.62033
 50 Ti    0.00000   -0.00181    2.99137
 51 O    -2.48587   -0.00239   -0.94113
 52 O     2.48587   -0.00239   -0.94113
 53 O    -0.00000    0.01699    1.30072
 54 O    -0.00000    0.00053   -1.51163
 55 Ti   -0.00000    0.01377    1.94003
 56 Ti    0.00000   -0.19298   -1.57484
 57 O    -0.83380   -0.02657    0.12889
 58 O     0.83380   -0.02657    0.12889
 59 O    -0.00000    0.07178   -0.72167
 60 O     0.00000   -0.05185    0.25495
 61 Ti   -0.00000    0.00891   -0.53576
 62 Ti   -0.00000    0.10874   -0.63440
 63 O    -0.00503    0.02380    0.16357
 64 O     0.00503    0.02380    0.16357
 65 O     0.00000   -0.14242    0.61626
 66 O     0.00000   -0.36269    0.66736
 67 Ti   -0.00000    0.37559   -0.94983
 68 Ti   -0.00000    2.53240   -1.11705
 69 O    -0.46122   -1.49923    1.09630
 70 O     0.46122   -1.49923    1.09630
 71 O     0.00000   -0.64416    0.44755
 72 N    -0.00000    0.06692   -0.04006
 73 N     0.00000   -0.10105   -0.16235
 74 O     0.00000   -0.01839    0.30221

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                                  
            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    1.079976   24.580142    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.169150   25.716106    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.248606   26.901488    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:58:26  -2.13   +inf  -610.214604    3      1      
iter:   2  05:00:21  -2.79  -3.81  -610.221259    3      1      
iter:   3  05:02:17  -3.15  -3.87  -610.222209    2      1      
iter:   4  05:04:16  -3.37  -3.93  -610.223339    3      1      
iter:   5  05:06:17  -3.39  -4.00  -610.222750    2      1      
iter:   6  05:08:15  -3.69  -4.21  -610.223150    2      1      
iter:   7  05:10:13  -4.04  -4.26  -610.223351    2      1      
iter:   8  05:12:08  -4.19  -4.44  -610.223607    2      1      
iter:   9  05:14:07  -4.35  -4.54  -610.223401    3      1      
iter:  10  05:16:03  -4.63  -4.62  -610.223567    2      1      
iter:  11  05:18:01  -4.91  -4.62  -610.223596    2      1      
iter:  12  05:19:59  -5.28  -4.72  -610.223715    2      1      
iter:  13  05:21:56  -5.33  -4.79  -610.223586    2      1      
iter:  14  05:23:56  -5.78  -4.77  -610.223617    2      1      
iter:  15  05:25:52  -6.18  -5.07  -610.223596    2      1      
iter:  16  05:27:47  -6.51  -5.23  -610.223615    2      1      
iter:  17  05:29:38  -6.72  -5.22  -610.223614    2      1      
iter:  18  05:31:30  -6.62  -5.24  -610.223618    2      1      
iter:  19  05:33:20  -6.83  -5.49  -610.223585    2      1      
iter:  20  05:35:08  -7.29  -5.40  -610.223589    2      1      
iter:  21  05:36:58  -7.32  -5.53  -610.223603    2      1      
iter:  22  05:38:44  -7.72  -5.58  -610.223594    2      1      

Converged after 22 iterations.

Dipole moment: (-53.287173, -55.568516, 1.100650) |e|*Ang

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

Kinetic:       +655.699113
Potential:     -808.522272
External:        +0.000000
XC:            -488.051940
Entropy (-ST):   -0.387582
Local:          +30.845295
--------------------------
Free energy:   -610.417385
Extrapolated:  -610.223594

Fermi level: -5.52113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92317    0.21830
  0   297     -5.50141    0.10019
  0   298     -5.38639    0.04585
  0   299     -5.37668    0.04241

  1   296     -5.95077    0.43847
  1   297     -5.55451    0.25898
  1   298     -5.38837    0.09314
  1   299     -5.38042    0.08742



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25656
  1 Ti    0.00000   -0.04953   -3.65414
  2 Ti    0.00000   -0.00356    2.98585
  3 O    -2.48424    0.00351   -0.94064
  4 O     2.48424    0.00351   -0.94064
  5 O    -0.00000    0.00216    1.45084
  6 O    -0.00000    0.01292   -1.51174
  7 Ti   -0.00000    0.02207    1.96182
  8 Ti   -0.00000    0.00080   -1.44606
  9 O    -0.84879    0.06534    0.17770
 10 O     0.84879    0.06534    0.17770
 11 O     0.00000   -0.01231   -0.83906
 12 O     0.00000   -0.08202    0.11947
 13 Ti   -0.00000    0.45506   -0.00959
 14 Ti   -0.00000    0.05451   -0.60258
 15 O    -0.03989   -0.10375    0.06089
 16 O     0.03989   -0.10375    0.06089
 17 O     0.00000   -0.07222   -1.26083
 18 O    -0.00000    0.03581    0.72683
 19 Ti   -0.00000    0.32369   -0.79456
 20 Ru    0.00000   -1.02867    0.18213
 21 O     0.38772   -0.87085    0.11616
 22 O    -0.38772   -0.87085    0.11616
 23 O    -0.00000    0.27942    0.19316
 24 O     0.00000   -0.01038    2.24650
 25 Ti   -0.00000    0.02291   -3.66951
 26 Ti   -0.00000    0.00542    2.98628
 27 O    -2.48167   -0.00088   -0.93905
 28 O     2.48167   -0.00088   -0.93905
 29 O     0.00000   -0.00941    1.37604
 30 O     0.00000   -0.00864   -1.50646
 31 Ti    0.00000   -0.03626    1.96757
 32 Ti   -0.00000    0.18514   -1.68725
 33 O    -0.90212   -0.01003    0.22911
 34 O     0.90212   -0.01003    0.22911
 35 O     0.00000   -0.00643   -0.72751
 36 O    -0.00000    0.03396    0.23113
 37 Ti    0.00000   -0.43638    0.03245
 38 Ti    0.00000   -0.10464   -0.60805
 39 O    -0.10228    0.09108    0.04584
 40 O     0.10228    0.09108    0.04584
 41 O    -0.00000    0.14529    0.44115
 42 O    -0.00000    0.12698    0.59049
 43 Ti    0.00000   -0.58580   -0.93091
 44 Ti    0.00000   -0.88658   -2.85893
 45 O    -0.22543    2.14326    0.94029
 46 O     0.22543    2.14326    0.94029
 47 O    -0.00000    0.35850    0.92363
 48 O    -0.00000    0.00527    2.24135
 49 Ti   -0.00000    0.02549   -3.61995
 50 Ti    0.00000   -0.00181    2.99139
 51 O    -2.48600   -0.00239   -0.94125
 52 O     2.48600   -0.00239   -0.94125
 53 O    -0.00000    0.01699    1.30077
 54 O    -0.00000    0.00053   -1.51157
 55 Ti   -0.00000    0.01379    1.93988
 56 Ti    0.00000   -0.19299   -1.57528
 57 O    -0.83379   -0.02658    0.12896
 58 O     0.83379   -0.02658    0.12896
 59 O    -0.00000    0.07177   -0.72163
 60 O     0.00000   -0.05177    0.25497
 61 Ti   -0.00000    0.00906   -0.53565
 62 Ti   -0.00000    0.10867   -0.63404
 63 O    -0.00501    0.02371    0.16351
 64 O     0.00501    0.02371    0.16351
 65 O     0.00000   -0.14245    0.61565
 66 O     0.00000   -0.36263    0.66692
 67 Ti   -0.00000    0.37744   -0.94878
 68 Ti   -0.00000    2.53335   -1.11436
 69 O    -0.46136   -1.49977    1.09635
 70 O     0.46136   -1.49977    1.09635
 71 O     0.00000   -0.64481    0.44526
 72 N    -0.00000    0.11972   -0.03099
 73 N     0.00000   -0.16544   -0.21859
 74 O     0.00000   -0.02663    0.34120

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                                  
            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    1.044776   24.581102    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.169376   25.714756    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.278056   26.898136    ( 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  05:58:32  -2.15   +inf  -610.207260    2      1      
iter:   2  06:00:29  -2.82  -3.66  -610.216882    3      1      
iter:   3  06:02:25  -3.18  -3.75  -610.217082    2      1      
iter:   4  06:04:19  -3.42  -3.86  -610.218194    2      1      
iter:   5  06:06:13  -3.45  -3.96  -610.218003    3      1      
iter:   6  06:08:09  -3.63  -4.05  -610.218259    3      1      
iter:   7  06:10:09  -4.05  -4.15  -610.218345    2      1      
iter:   8  06:12:08  -4.30  -4.37  -610.218521    2      1      
iter:   9  06:14:03  -4.47  -4.47  -610.218236    2      1      
iter:  10  06:15:58  -4.68  -4.49  -610.218524    2      1      
iter:  11  06:17:55  -4.87  -4.51  -610.218498    2      1      
iter:  12  06:19:55  -5.22  -4.64  -610.218520    2      1      
iter:  13  06:21:50  -5.38  -4.60  -610.218476    2      1      
iter:  14  06:23:44  -5.52  -4.74  -610.218463    2      1      
iter:  15  06:25:39  -5.06  -4.70  -610.218404    3      1      
iter:  16  06:27:32  -5.43  -4.36  -610.218389    3      1      
iter:  17  06:29:25  -5.16  -4.50  -610.218496    2      1      
iter:  18  06:31:16  -5.85  -5.11  -610.218460    2      1      
iter:  19  06:33:08  -6.03  -5.12  -610.218452    2      1      
iter:  20  06:34:58  -6.48  -5.12  -610.218457    2      1      
iter:  21  06:36:49  -5.90  -5.12  -610.218462    2      1      
iter:  22  06:38:40  -6.54  -4.99  -610.218461    2      1      
iter:  23  06:40:31  -5.98  -5.03  -610.218487    2      1      
iter:  24  06:42:22  -6.77  -5.30  -610.218459    2      1      
iter:  25  06:44:12  -7.33  -5.36  -610.218477    2      1      
iter:  26  06:46:00  -7.59  -5.48  -610.218472    2      1      

Converged after 26 iterations.

Dipole moment: (-53.287160, -55.621567, 1.098495) |e|*Ang

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

Kinetic:       +655.542787
Potential:     -808.402934
External:        +0.000000
XC:            -488.012264
Entropy (-ST):   -0.387661
Local:          +30.847769
--------------------------
Free energy:   -610.412302
Extrapolated:  -610.218472

Fermi level: -5.52328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92515    0.21830
  0   297     -5.50336    0.10008
  0   298     -5.38849    0.04582
  0   299     -5.37913    0.04251

  1   296     -5.95275    0.43846
  1   297     -5.55667    0.25898
  1   298     -5.39066    0.09324
  1   299     -5.38253    0.08739



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25653
  1 Ti    0.00000   -0.04953   -3.65403
  2 Ti    0.00000   -0.00356    2.98582
  3 O    -2.48411    0.00351   -0.94059
  4 O     2.48411    0.00351   -0.94059
  5 O    -0.00000    0.00217    1.45073
  6 O    -0.00000    0.01293   -1.51170
  7 Ti   -0.00000    0.02206    1.96190
  8 Ti   -0.00000    0.00080   -1.44592
  9 O    -0.84882    0.06534    0.17767
 10 O     0.84882    0.06534    0.17767
 11 O     0.00000   -0.01230   -0.83917
 12 O     0.00000   -0.08196    0.11938
 13 Ti   -0.00000    0.45480   -0.00948
 14 Ti   -0.00000    0.05436   -0.60242
 15 O    -0.03984   -0.10367    0.06086
 16 O     0.03984   -0.10367    0.06086
 17 O     0.00000   -0.07220   -1.26139
 18 O    -0.00000    0.03622    0.72662
 19 Ti   -0.00000    0.32179   -0.79351
 20 Ru    0.00000   -1.03386    0.17894
 21 O     0.38797   -0.86964    0.11331
 22 O    -0.38797   -0.86964    0.11331
 23 O    -0.00000    0.28122    0.19319
 24 O     0.00000   -0.01038    2.24646
 25 Ti   -0.00000    0.02291   -3.66940
 26 Ti   -0.00000    0.00542    2.98625
 27 O    -2.48154   -0.00088   -0.93900
 28 O     2.48154   -0.00088   -0.93900
 29 O     0.00000   -0.00941    1.37593
 30 O     0.00000   -0.00864   -1.50641
 31 Ti    0.00000   -0.03627    1.96763
 32 Ti   -0.00000    0.18514   -1.68714
 33 O    -0.90215   -0.01003    0.22908
 34 O     0.90215   -0.01003    0.22908
 35 O     0.00000   -0.00644   -0.72757
 36 O    -0.00000    0.03394    0.23102
 37 Ti    0.00000   -0.43626    0.03233
 38 Ti    0.00000   -0.10452   -0.60809
 39 O    -0.10221    0.09109    0.04584
 40 O     0.10221    0.09109    0.04584
 41 O    -0.00000    0.14502    0.44124
 42 O    -0.00000    0.12665    0.59040
 43 Ti    0.00000   -0.58559   -0.93114
 44 Ti    0.00000   -0.88165   -2.86123
 45 O    -0.22572    2.14296    0.94281
 46 O     0.22572    2.14296    0.94281
 47 O    -0.00000    0.35733    0.92338
 48 O    -0.00000    0.00527    2.24130
 49 Ti   -0.00000    0.02549   -3.61983
 50 Ti    0.00000   -0.00181    2.99136
 51 O    -2.48587   -0.00239   -0.94119
 52 O     2.48587   -0.00239   -0.94119
 53 O    -0.00000    0.01699    1.30066
 54 O    -0.00000    0.00052   -1.51152
 55 Ti   -0.00000    0.01381    1.93994
 56 Ti    0.00000   -0.19297   -1.57514
 57 O    -0.83382   -0.02658    0.12894
 58 O     0.83382   -0.02658    0.12894
 59 O    -0.00000    0.07176   -0.72174
 60 O     0.00000   -0.05182    0.25482
 61 Ti   -0.00000    0.00937   -0.53547
 62 Ti   -0.00000    0.10868   -0.63365
 63 O    -0.00504    0.02362    0.16345
 64 O     0.00504    0.02362    0.16345
 65 O     0.00000   -0.14248    0.61515
 66 O     0.00000   -0.36255    0.66634
 67 Ti   -0.00000    0.37928   -0.94764
 68 Ti   -0.00000    2.53401   -1.11182
 69 O    -0.46150   -1.50037    1.09608
 70 O     0.46150   -1.50037    1.09608
 71 O     0.00000   -0.64538    0.44309
 72 N    -0.00000    0.16418    0.08986
 73 N     0.00000   -0.22568   -0.29489
 74 O    -0.00000    0.04547    0.30550

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                                  
            O   N                 
                                  
          OTi   N 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    1.032037   24.582041    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.168827   25.714437    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.288065   26.898577    ( 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  06:50:38  -3.05   +inf  -610.212423    3      1      
iter:   2  06:52:26  -3.69  -3.79  -610.217708    3      1      
iter:   3  06:54:19  -4.06  -3.86  -610.216614    2      1      
iter:   4  06:56:17  -4.32  -4.07  -610.216910    3      1      
iter:   5  06:58:15  -4.17  -4.16  -610.216741    3      1      
iter:   6  07:00:10  -4.36  -4.30  -610.216934    3      1      
iter:   7  07:02:08  -4.69  -4.35  -610.217134    2      1      
iter:   8  07:04:04  -5.07  -4.56  -610.216886    2      1      
iter:   9  07:05:58  -5.31  -4.62  -610.216855    3      1      
iter:  10  07:07:56  -5.43  -4.75  -610.216885    2      1      
iter:  11  07:09:55  -5.90  -4.79  -610.217008    2      1      
iter:  12  07:11:52  -5.94  -4.92  -610.217021    2      1      
iter:  13  07:13:45  -6.24  -5.06  -610.216955    2      1      
iter:  14  07:15:41  -6.69  -5.15  -610.216947    2      1      
iter:  15  07:17:33  -6.53  -5.18  -610.217016    2      1      
iter:  16  07:19:23  -6.68  -5.25  -610.216978    2      1      
iter:  17  07:21:16  -6.71  -5.34  -610.216965    2      1      
iter:  18  07:23:06  -7.47  -5.37  -610.216981    2      1      

Converged after 18 iterations.

Dipole moment: (-53.287189, -55.645047, 1.093919) |e|*Ang

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

Kinetic:       +655.350773
Potential:     -808.257306
External:        +0.000000
XC:            -487.965475
Entropy (-ST):   -0.387721
Local:          +30.848888
--------------------------
Free energy:   -610.410841
Extrapolated:  -610.216981

Fermi level: -5.52772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.92937    0.21829
  0   297     -5.50773    0.10004
  0   298     -5.39293    0.04582
  0   299     -5.38366    0.04254

  1   296     -5.95696    0.43845
  1   297     -5.56114    0.25901
  1   298     -5.39511    0.09324
  1   299     -5.38698    0.08739



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25695
  1 Ti    0.00000   -0.04953   -3.65429
  2 Ti    0.00000   -0.00356    2.98554
  3 O    -2.48414    0.00352   -0.94042
  4 O     2.48414    0.00352   -0.94042
  5 O    -0.00000    0.00217    1.45096
  6 O    -0.00000    0.01293   -1.51164
  7 Ti   -0.00000    0.02212    1.96197
  8 Ti   -0.00000    0.00079   -1.44596
  9 O    -0.84878    0.06536    0.17769
 10 O     0.84878    0.06536    0.17769
 11 O     0.00000   -0.01229   -0.83915
 12 O     0.00000   -0.08195    0.11946
 13 Ti   -0.00000    0.45493   -0.00934
 14 Ti   -0.00000    0.05432   -0.60241
 15 O    -0.03972   -0.10360    0.06079
 16 O     0.03972   -0.10360    0.06079
 17 O     0.00000   -0.07212   -1.26167
 18 O    -0.00000    0.03641    0.72616
 19 Ti   -0.00000    0.32067   -0.79333
 20 Ru    0.00000   -1.03535    0.17913
 21 O     0.38786   -0.86911    0.11199
 22 O    -0.38786   -0.86911    0.11199
 23 O    -0.00000    0.28160    0.19338
 24 O     0.00000   -0.01038    2.24687
 25 Ti   -0.00000    0.02290   -3.66965
 26 Ti   -0.00000    0.00541    2.98596
 27 O    -2.48157   -0.00089   -0.93883
 28 O     2.48157   -0.00089   -0.93883
 29 O     0.00000   -0.00942    1.37616
 30 O     0.00000   -0.00865   -1.50636
 31 Ti    0.00000   -0.03634    1.96769
 32 Ti   -0.00000    0.18506   -1.68726
 33 O    -0.90211   -0.01005    0.22910
 34 O     0.90211   -0.01005    0.22910
 35 O     0.00000   -0.00647   -0.72760
 36 O    -0.00000    0.03383    0.23106
 37 Ti    0.00000   -0.43645    0.03245
 38 Ti    0.00000   -0.10456   -0.60804
 39 O    -0.10206    0.09108    0.04583
 40 O     0.10206    0.09108    0.04583
 41 O    -0.00000    0.14489    0.44137
 42 O    -0.00000    0.12640    0.59022
 43 Ti    0.00000   -0.58507   -0.93126
 44 Ti    0.00000   -0.88076   -2.86043
 45 O    -0.22626    2.14274    0.94370
 46 O     0.22626    2.14274    0.94370
 47 O    -0.00000    0.35679    0.92243
 48 O    -0.00000    0.00527    2.24172
 49 Ti   -0.00000    0.02549   -3.62011
 50 Ti    0.00000   -0.00180    2.99107
 51 O    -2.48590   -0.00239   -0.94103
 52 O     2.48590   -0.00239   -0.94103
 53 O    -0.00000    0.01700    1.30087
 54 O    -0.00000    0.00053   -1.51147
 55 Ti   -0.00000    0.01382    1.93994
 56 Ti    0.00000   -0.19289   -1.57526
 57 O    -0.83376   -0.02659    0.12891
 58 O     0.83376   -0.02659    0.12891
 59 O    -0.00000    0.07179   -0.72179
 60 O     0.00000   -0.05171    0.25483
 61 Ti   -0.00000    0.00943   -0.53533
 62 Ti   -0.00000    0.10877   -0.63344
 63 O    -0.00496    0.02356    0.16345
 64 O     0.00496    0.02356    0.16345
 65 O     0.00000   -0.14242    0.61498
 66 O     0.00000   -0.36246    0.66596
 67 Ti   -0.00000    0.37989   -0.94762
 68 Ti   -0.00000    2.53393   -1.11160
 69 O    -0.46178   -1.50071    1.09522
 70 O     0.46178   -1.50071    1.09522
 71 O     0.00000   -0.64531    0.44186
 72 N    -0.00000    0.17926    0.08552
 73 N     0.00000   -0.22377   -0.17279
 74 O    -0.00000    0.01633    0.13372

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                                  
            O   N                 
                                  
          OTi   N 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    1.008104   24.587157    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.166927   25.715064    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.305724   26.898041    ( 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  07:28:42  -2.53   +inf  -610.214766    2      1      
iter:   2  07:30:40  -3.18  -3.97  -610.214934    3      1      
iter:   3  07:32:37  -3.54  -4.02  -610.215605    2      1      
iter:   4  07:34:33  -3.80  -4.09  -610.215463    2      1      
iter:   5  07:36:30  -3.78  -4.13  -610.216022    2      1      
iter:   6  07:38:26  -3.85  -4.30  -610.215812    3      1      
iter:   7  07:40:24  -4.15  -4.38  -610.215658    2      1      
iter:   8  07:42:20  -3.96  -4.38  -610.216418    3      1      
iter:   9  07:44:15  -4.67  -4.17  -610.216116    3      1      
iter:  10  07:46:13  -4.30  -4.21  -610.215749    3      1      
iter:  11  07:48:11  -4.15  -4.39  -610.215662    3      1      
iter:  12  07:50:00  -5.15  -4.42  -610.215538    3      1      
iter:  13  07:51:44  -4.89  -4.47  -610.215845    2      1      
iter:  14  07:53:35  -4.19  -4.48  -610.216181    3      1      
iter:  15  07:55:28  -4.72  -4.34  -610.216201    2      1      
iter:  16  07:57:24  -4.27  -4.31  -610.216538    3      1      
iter:  17  07:59:15  -4.66  -4.22  -610.215614    3      1      
iter:  18  08:01:10  -4.30  -4.47  -610.215451    3      1      
iter:  19  08:03:02  -5.00  -4.57  -610.215496    2      1      
iter:  20  08:04:56  -3.95  -4.56  -610.215559    3      1      
iter:  21  08:06:46  -4.66  -4.52  -610.215718    2      1      
iter:  22  08:08:37  -4.96  -4.55  -610.215541    3      1      
iter:  23  08:10:25  -5.97  -4.82  -610.215534    2      1      
iter:  24  08:12:16  -5.17  -4.84  -610.215521    3      1      
iter:  25  08:14:07  -4.94  -4.80  -610.215680    3      1      
iter:  26  08:15:58  -5.22  -4.85  -610.215567    2      1      
iter:  27  08:17:47  -6.09  -5.06  -610.215549    2      1      
iter:  28  08:19:37  -5.57  -5.19  -610.215514    3      1      
iter:  29  08:21:27  -6.04  -5.26  -610.215542    2      1      
iter:  30  08:23:18  -6.65  -5.52  -610.215536    2      1      
iter:  31  08:25:09  -6.61  -5.65  -610.215529    2      1      
iter:  32  08:26:58  -7.24  -5.72  -610.215520    1      1      
iter:  33  08:28:48  -6.91  -5.70  -610.215533    2      1      
iter:  34  08:30:38  -8.03  -5.83  -610.215529    2      1      

Converged after 34 iterations.

Dipole moment: (-53.287194, -55.696073, 1.088985) |e|*Ang

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

Kinetic:       +655.474676
Potential:     -808.355197
External:        +0.000000
XC:            -487.989201
Entropy (-ST):   -0.387807
Local:          +30.848096
--------------------------
Free energy:   -610.409433
Extrapolated:  -610.215529

Fermi level: -5.53250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.93391    0.21828
  0   297     -5.51235    0.09996
  0   298     -5.39769    0.04582
  0   299     -5.38863    0.04261

  1   296     -5.96151    0.43844
  1   297     -5.56593    0.25903
  1   298     -5.39994    0.09329
  1   299     -5.39175    0.08739



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25675
  1 Ti    0.00000   -0.04953   -3.65417
  2 Ti    0.00000   -0.00356    2.98552
  3 O    -2.48410    0.00351   -0.94051
  4 O     2.48410    0.00351   -0.94051
  5 O    -0.00000    0.00217    1.45088
  6 O    -0.00000    0.01293   -1.51175
  7 Ti   -0.00000    0.02204    1.96182
  8 Ti   -0.00000    0.00079   -1.44598
  9 O    -0.84881    0.06534    0.17766
 10 O     0.84881    0.06534    0.17766
 11 O     0.00000   -0.01228   -0.83907
 12 O     0.00000   -0.08191    0.11953
 13 Ti   -0.00000    0.45446   -0.00960
 14 Ti   -0.00000    0.05420   -0.60263
 15 O    -0.03980   -0.10357    0.06087
 16 O     0.03980   -0.10357    0.06087
 17 O     0.00000   -0.07219   -1.26207
 18 O    -0.00000    0.03670    0.72646
 19 Ti   -0.00000    0.31911   -0.79232
 20 Ru    0.00000   -1.03864    0.17641
 21 O     0.38776   -0.86793    0.11185
 22 O    -0.38776   -0.86793    0.11185
 23 O    -0.00000    0.28248    0.19478
 24 O     0.00000   -0.01038    2.24668
 25 Ti   -0.00000    0.02290   -3.66954
 26 Ti   -0.00000    0.00542    2.98595
 27 O    -2.48153   -0.00088   -0.93892
 28 O     2.48153   -0.00088   -0.93892
 29 O     0.00000   -0.00942    1.37609
 30 O     0.00000   -0.00864   -1.50646
 31 Ti    0.00000   -0.03627    1.96753
 32 Ti   -0.00000    0.18516   -1.68718
 33 O    -0.90213   -0.01003    0.22906
 34 O     0.90213   -0.01003    0.22906
 35 O     0.00000   -0.00645   -0.72746
 36 O    -0.00000    0.03385    0.23117
 37 Ti    0.00000   -0.43611    0.03197
 38 Ti    0.00000   -0.10434   -0.60840
 39 O    -0.10214    0.09111    0.04588
 40 O     0.10214    0.09111    0.04588
 41 O    -0.00000    0.14480    0.44150
 42 O    -0.00000    0.12608    0.59057
 43 Ti    0.00000   -0.58456   -0.93100
 44 Ti    0.00000   -0.87677   -2.86111
 45 O    -0.22655    2.14203    0.94691
 46 O     0.22655    2.14203    0.94691
 47 O    -0.00000    0.35575    0.92316
 48 O    -0.00000    0.00527    2.24153
 49 Ti   -0.00000    0.02549   -3.61997
 50 Ti    0.00000   -0.00181    2.99107
 51 O    -2.48586   -0.00239   -0.94112
 52 O     2.48586   -0.00239   -0.94112
 53 O    -0.00000    0.01699    1.30080
 54 O    -0.00000    0.00052   -1.51158
 55 Ti   -0.00000    0.01384    1.93988
 56 Ti    0.00000   -0.19297   -1.57515
 57 O    -0.83381   -0.02659    0.12892
 58 O     0.83381   -0.02659    0.12892
 59 O    -0.00000    0.07176   -0.72171
 60 O     0.00000   -0.05179    0.25493
 61 Ti   -0.00000    0.00967   -0.53553
 62 Ti   -0.00000    0.10867   -0.63347
 63 O    -0.00502    0.02350    0.16346
 64 O     0.00502    0.02350    0.16346
 65 O     0.00000   -0.14248    0.61488
 66 O     0.00000   -0.36238    0.66595
 67 Ti   -0.00000    0.38103   -0.94629
 68 Ti   -0.00000    2.53428   -1.10916
 69 O    -0.46174   -1.50081    1.09580
 70 O     0.46174   -1.50081    1.09580
 71 O     0.00000   -0.64519    0.44138
 72 N    -0.00000    0.06419   -0.09006
 73 N     0.00000   -0.22352    0.06025
 74 O    -0.00000    0.06961    0.08747

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                                  
            O   N                 
                                  
          OTi   N 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    0.982063   24.591022    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.165221   25.715430    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.325517   26.897085    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:35:12  -2.46   +inf  -610.208255    3      1      
iter:   2  08:37:09  -3.10  -3.73  -610.215135    3      1      
iter:   3  08:39:06  -3.48  -3.80  -610.214592    2      1      
iter:   4  08:40:58  -3.74  -3.96  -610.215171    3      1      
iter:   5  08:42:55  -3.75  -4.04  -610.214942    3      1      
iter:   6  08:44:50  -3.88  -4.15  -610.215326    3      1      
iter:   7  08:46:49  -4.32  -4.20  -610.215508    3      1      
iter:   8  08:48:45  -4.59  -4.42  -610.215038    2      1      
iter:   9  08:50:40  -4.71  -4.52  -610.215213    2      1      
iter:  10  08:52:34  -4.92  -4.57  -610.215225    2      1      
iter:  11  08:54:32  -5.24  -4.67  -610.215423    2      1      
iter:  12  08:56:28  -5.50  -4.74  -610.215392    2      1      
iter:  13  08:58:23  -5.63  -4.83  -610.215256    2      1      
iter:  14  09:00:17  -5.85  -4.80  -610.215384    2      1      
iter:  15  09:02:11  -5.99  -4.95  -610.215450    2      1      
iter:  16  09:04:04  -6.67  -5.00  -610.215370    2      1      
iter:  17  09:05:58  -6.81  -5.06  -610.215370    2      1      
iter:  18  09:07:54  -6.89  -5.14  -610.215415    2      1      
iter:  19  09:09:48  -7.01  -5.28  -610.215408    2      1      
iter:  20  09:11:42  -6.77  -5.37  -610.215382    2      1      
iter:  21  09:13:36  -7.64  -5.54  -610.215387    2      1      

Converged after 21 iterations.

Dipole moment: (-53.287203, -55.759751, 1.084688) |e|*Ang

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

Kinetic:       +655.327089
Potential:     -808.243700
External:        +0.000000
XC:            -487.950180
Entropy (-ST):   -0.387873
Local:          +30.845341
--------------------------
Free energy:   -610.409323
Extrapolated:  -610.215387

Fermi level: -5.53670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   296     -5.93790    0.21827
  0   297     -5.51641    0.09988
  0   298     -5.40187    0.04581
  0   299     -5.39302    0.04268

  1   296     -5.96551    0.43842
  1   297     -5.57016    0.25906
  1   298     -5.40419    0.09332
  1   299     -5.39594    0.08738



Forces in eV/Ang:
  0 O    -0.00000    0.00619    2.25700
  1 Ti    0.00000   -0.04953   -3.65414
  2 Ti    0.00000   -0.00356    2.98515
  3 O    -2.48400    0.00351   -0.94057
  4 O     2.48400    0.00351   -0.94057
  5 O    -0.00000    0.00217    1.45086
  6 O    -0.00000    0.01293   -1.51158
  7 Ti   -0.00000    0.02205    1.96168
  8 Ti   -0.00000    0.00079   -1.44634
  9 O    -0.84883    0.06534    0.17771
 10 O     0.84883    0.06534    0.17771
 11 O     0.00000   -0.01227   -0.83903
 12 O     0.00000   -0.08190    0.11961
 13 Ti   -0.00000    0.45447   -0.00943
 14 Ti   -0.00000    0.05412   -0.60243
 15 O    -0.03978   -0.10353    0.06087
 16 O     0.03978   -0.10353    0.06087
 17 O     0.00000   -0.07223   -1.26275
 18 O    -0.00000    0.03693    0.72629
 19 Ti   -0.00000    0.31763   -0.79143
 20 Ru    0.00000   -1.04157    0.17330
 21 O     0.38805   -0.86691    0.11012
 22 O    -0.38805   -0.86691    0.11012
 23 O    -0.00000    0.28375    0.19473
 24 O     0.00000   -0.01037    2.24694
 25 Ti   -0.00000    0.02290   -3.66950
 26 Ti   -0.00000    0.00542    2.98558
 27 O    -2.48143   -0.00088   -0.93898
 28 O     2.48143   -0.00088   -0.93898
 29 O     0.00000   -0.00941    1.37608
 30 O     0.00000   -0.00863   -1.50629
 31 Ti    0.00000   -0.03630    1.96738
 32 Ti   -0.00000    0.18512   -1.68758
 33 O    -0.90215   -0.01002    0.22912
 34 O     0.90215   -0.01002    0.22912
 35 O     0.00000   -0.00645   -0.72744
 36 O    -0.00000    0.03387    0.23120
 37 Ti    0.00000   -0.43621    0.03202
 38 Ti    0.00000   -0.10432   -0.60829
 39 O    -0.10210    0.09111    0.04593
 40 O     0.10210    0.09111    0.04593
 41 O    -0.00000    0.14468    0.44158
 42 O    -0.00000    0.12579    0.59048
 43 Ti    0.00000   -0.58417   -0.93055
 44 Ti    0.00000   -0.87350   -2.86179
 45 O    -0.22697    2.14160    0.94920
 46 O     0.22697    2.14160    0.94920
 47 O    -0.00000    0.35485    0.92281
 48 O    -0.00000    0.00527    2.24177
 49 Ti   -0.00000    0.02550   -3.61993
 50 Ti    0.00000   -0.00181    2.99068
 51 O    -2.48576   -0.00239   -0.94117
 52 O     2.48576   -0.00239   -0.94117
 53 O    -0.00000    0.01698    1.30079
 54 O    -0.00000    0.00051   -1.51141
 55 Ti   -0.00000    0.01385    1.93969
 56 Ti    0.00000   -0.19294   -1.57554
 57 O    -0.83382   -0.02660    0.12897
 58 O     0.83382   -0.02660    0.12897
 59 O    -0.00000    0.07176   -0.72169
 60 O     0.00000   -0.05182    0.25491
 61 Ti   -0.00000    0.00981   -0.53531
 62 Ti   -0.00000    0.10872   -0.63308
 63 O    -0.00500    0.02345    0.16348
 64 O     0.00500    0.02345    0.16348
 65 O     0.00000   -0.14247    0.61458
 66 O     0.00000   -0.36222    0.66553
 67 Ti   -0.00000    0.38222   -0.94489
 68 Ti   -0.00000    2.53425   -1.10756
 69 O    -0.46192   -1.50124    1.09559
 70 O     0.46192   -1.50124    1.09559
 71 O     0.00000   -0.64563    0.43950
 72 N    -0.00000    0.07771   -0.02635
 73 N     0.00000   -0.24303    0.15023
 74 O    -0.00000    0.11542   -0.01974

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
                                  
            O   N                 
                                  
          OTi   N 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    0.957226   24.595089    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.163007   25.715530    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    1.345371   26.895137    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:20:08  -2.48   +inf  -610.208888    3      1      
iter:   2  09:22:02  -3.11  -3.81  -610.214387    3      1      
iter:   3  09:23:55  -3.48  -3.87  -610.214193    2      1      
iter:   4  09:25:46  -3.74  -4.02  -610.214771    2      1      
iter:   5  09:27:38  -3.79  -4.10  -610.214509    3      1      
iter:   6  09:29:30  -3.92  -4.22  -610.214891    3      1      
iter:   7  09:31:24  -4.38  -4.29  -610.215059    3      1      
iter:   8  09:33:20  -4.63  -4.51  -610.214792    2      1      
iter:   9  09:35:16  -4.73  -4.62  -610.214926    2      1      
iter:  10  09:37:14  -4.99  -4.62  -610.214795    2      1      
iter:  11  09:39:09  -5.18  -4.71  -610.215110    2      1      
iter:  12  09:41:03  -5.52  -4.85  -610.215062    2      1      
iter:  13  09:42:55  -5.52  -4.79  -610.215089    2      1      
iter:  14  09:44:46  -5.68  -4.80  -610.215197    2      1      
iter:  15  09:46:40  -5.92  -4.79  -610.215233    2      1      
iter:  16  09:48:35  -6.19  -4.75  -610.215245    2      1      
iter:  17  09:50:25  -6.06  -4.71  -610.215113    2      1      
iter:  18  09:52:16  -6.54  -4.65  -610.215080    2      1      
iter:  19  09:54:08  -6.72  -4.76  -610.215083    2      1      
iter:  20  09:55:53  -6.82  -4.63  -610.214997    2      1      
iter:  21  09:57:33  -7.31  -4.84  -610.214950    2      1      
iter:  22  09:59:10  -5.74  -4.79  -610.215083    3      1      
iter:  23  10:00:46  -6.44  -4.65  -610.215077    2      1      
