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

User:   hao@node043.cluster
Date:   Tue Mar 22 16:35:02 2022
Arch:   x86_64
Pid:    24572
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

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: -662607.151383

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: 137.89 MiB
  Calculator: 961.63 MiB
    Density: 70.63 MiB
      Arrays: 15.24 MiB
      Localized functions: 49.59 MiB
      Mixer: 5.80 MiB
    Hamiltonian: 13.61 MiB
      Arrays: 9.97 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.64 MiB
    Wavefunctions: 877.38 MiB
      Arrays psit_nG: 421.14 MiB
      Eigensolver: 447.05 MiB
      Projections: 1.53 MiB
      Projectors: 7.66 MiB

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

Number of atoms: 76
Number of atomic orbitals: 520
Number of bands in calculation: 363
Bands to converge: occupied states only
Number of valence electrons: 598

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.501089   25.348902    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.735943   24.208235    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.456014   24.382185    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.107104   23.772926    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:38:02  +0.72   +inf  -736.900119    2      1      
iter:   2  16:40:03  -0.14  -0.89  -696.618970    34     1      
iter:   3  16:42:06  +0.86  -0.94  -639.178592    35     1      
iter:   4  16:44:06  +0.28  -1.17  -621.928431    36     1      
iter:   5  16:46:07  -0.20  -1.31  -617.662370    36     1      
iter:   6  16:48:08  -0.47  -1.33  -624.453437    34     1      
iter:   7  16:50:10  -0.75  -1.29  -618.329657    3      1      
iter:   8  16:52:12  -0.47  -1.39  -618.994199    34     1      
iter:   9  16:54:12  -1.06  -1.47  -617.738838    35     1      
iter:  10  16:56:15  -1.03  -1.50  -619.936278    31     1      
iter:  11  16:58:17  -1.51  -1.64  -618.536427    3      1      
iter:  12  17:00:19  -1.33  -1.73  -618.733219    5      1      
iter:  13  17:02:19  -1.61  -2.06  -618.823421    4      1      
iter:  14  17:04:21  -1.94  -2.10  -618.625567    5      1      
iter:  15  17:06:22  -2.05  -2.16  -618.371806    31     1      
iter:  16  17:08:23  -2.29  -2.28  -618.472462    4      1      
iter:  17  17:10:24  -2.22  -2.32  -618.383008    33     1      
iter:  18  17:12:26  -2.35  -2.32  -618.464167    4      1      
iter:  19  17:14:28  -2.75  -2.58  -618.450224    4      1      
iter:  20  17:16:30  -3.06  -2.56  -618.415746    4      1      
iter:  21  17:18:31  -3.25  -2.60  -618.383868    4      1      
iter:  22  17:20:33  -3.25  -2.72  -618.405701    4      1      
iter:  23  17:22:33  -3.67  -2.89  -618.401958    3      1      
iter:  24  17:24:39  -4.04  -2.90  -618.394767    3      1      
iter:  25  17:26:39  -3.43  -2.91  -618.394772    3      1      
iter:  26  17:28:41  -3.80  -3.13  -618.397945    3      1      
iter:  27  17:30:41  -4.15  -3.21  -618.398397    2      1      
iter:  28  17:32:42  -4.06  -3.20  -618.398513    3      1      
iter:  29  17:34:42  -4.51  -3.24  -618.399133    2      1      
iter:  30  17:36:44  -4.79  -3.25  -618.397248    3      1      
iter:  31  17:38:46  -4.99  -3.33  -618.397406    2      1      
iter:  32  17:40:46  -4.37  -3.33  -618.398152    3      1      
iter:  33  17:42:50  -4.38  -3.36  -618.394849    3      1      
iter:  34  17:44:50  -4.74  -3.73  -618.396597    3      1      
iter:  35  17:46:53  -5.13  -3.86  -618.396151    2      1      
iter:  36  17:48:54  -5.20  -3.98  -618.396639    3      1      
iter:  37  17:50:56  -5.46  -4.13  -618.396347    3      1      
iter:  38  17:52:58  -5.75  -4.33  -618.396359    2      1      
iter:  39  17:54:58  -6.13  -4.35  -618.396361    2      1      
iter:  40  17:57:00  -6.37  -4.40  -618.396353    2      1      
iter:  41  17:59:03  -6.55  -4.52  -618.396083    2      1      
iter:  42  18:01:05  -6.92  -4.61  -618.396355    2      1      
iter:  43  18:03:08  -7.11  -4.65  -618.396365    2      1      
iter:  44  18:05:09  -7.14  -4.81  -618.396346    2      1      
iter:  45  18:06:57  -7.31  -5.08  -618.396297    2      1      
iter:  46  18:08:43  -7.48  -5.24  -618.396308    2      1      

Converged after 46 iterations.

Dipole moment: (-53.279038, -46.840081, -0.171395) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +653.400067
Potential:     -813.031109
External:        +0.000000
XC:            -490.652874
Entropy (-ST):   -0.493955
Local:          +32.134586
--------------------------
Free energy:   -618.643286
Extrapolated:  -618.396308

Fermi level: -6.90583

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.06025    0.18313
  0   298     -6.96530    0.14321
  0   299     -6.90093    0.10839
  0   300     -5.76759    0.00000

  1   297     -7.06159    0.36711
  1   298     -7.00757    0.32642
  1   299     -6.92716    0.24583
  1   300     -5.64411    0.00000



Forces in eV/Ang:
  0 O    -0.00000    0.00026    1.98275
  1 Ti   -0.00000    0.00072   -3.03868
  2 Ti    0.00000   -0.00107    3.25720
  3 O    -2.34918   -0.00017   -1.02155
  4 O     2.34918   -0.00017   -1.02155
  5 O     0.00000   -0.00620    0.71337
  6 O    -0.00000    0.00366   -1.94068
  7 Ti    0.00000   -0.00125    2.36991
  8 Ti   -0.00000    0.09217   -0.39160
  9 O    -0.68287    0.00936   -0.07247
 10 O     0.68287    0.00936   -0.07247
 11 O    -0.00000    0.02031   -1.21040
 12 O     0.00000   -0.01437    0.22379
 13 Ti   -0.00000    0.01403   -0.39149
 14 Ti    0.00000   -0.06585   -0.39219
 15 O     0.03774    0.01675    0.05982
 16 O    -0.03774    0.01675    0.05982
 17 O    -0.00000    0.06507    0.67703
 18 O    -0.00000    0.11908    0.56723
 19 Ti    0.00000   -0.05844   -0.42382
 20 Ti    0.00000   -1.13151   -1.10954
 21 O    -0.28494    0.04644    0.12763
 22 O     0.28494    0.04644    0.12763
 23 O    -0.00000    0.27178    0.05101
 24 O    -0.00000    0.00097    1.98054
 25 Ti    0.00000   -0.00057   -3.02512
 26 Ti    0.00000   -0.00002    3.25516
 27 O    -2.34872    0.00065   -1.02116
 28 O     2.34872    0.00065   -1.02116
 29 O    -0.00000    0.00571    0.70176
 30 O    -0.00000    0.00290   -1.93832
 31 Ti   -0.00000    0.00838    2.38408
 32 Ti    0.00000   -0.03615   -0.40745
 33 O    -0.71938    0.00681   -0.04891
 34 O     0.71938    0.00681   -0.04891
 35 O    -0.00000    0.02520   -1.20004
 36 O     0.00000   -0.01445    0.29421
 37 Ti    0.00000   -0.01532   -0.45004
 38 Ti   -0.00000    0.02822   -0.40594
 39 O     0.02622   -0.00464    0.05544
 40 O    -0.02622   -0.00464    0.05544
 41 O     0.00000   -0.01879    0.61682
 42 O     0.00000   -0.02858    0.62997
 43 Ti    0.00000   -0.33344   -0.65231
 44 Ti    0.00000   -1.17807    0.71259
 45 O    -0.27171    1.15149   -0.16655
 46 O     0.27171    1.15149   -0.16655
 47 O    -0.00000    0.00970    0.35827
 48 O    -0.00000    0.00035    1.98337
 49 Ti    0.00000   -0.00178   -3.02818
 50 Ti   -0.00000    0.00170    3.25635
 51 O    -2.34872   -0.00038   -1.02104
 52 O     2.34872   -0.00038   -1.02104
 53 O    -0.00000    0.01414    0.71706
 54 O     0.00000   -0.00059   -1.93984
 55 Ti    0.00000   -0.00229    2.38571
 56 Ti    0.00000   -0.05401   -0.45518
 57 O    -0.72168    0.02459   -0.04059
 58 O     0.72168    0.02459   -0.04059
 59 O    -0.00000    0.04103   -1.23011
 60 O    -0.00000    0.03356    0.21532
 61 Ti   -0.00000    0.02512   -0.45889
 62 Ti   -0.00000    0.03866   -0.39487
 63 O     0.04269    0.00527    0.05857
 64 O    -0.04269    0.00527    0.05857
 65 O     0.00000   -0.05478    0.75906
 66 O     0.00000   -0.13576    0.56438
 67 Ti   -0.00000    0.49242   -0.53060
 68 Ti   -0.00000    1.14963   -0.86740
 69 O    -0.86187   -1.44187    0.69448
 70 O     0.86187   -1.44187    0.69448
 71 O     0.00000   -0.29104   -0.06159
 72 O     0.00000   -0.67849    2.73877
 73 N    -0.00000    0.68537   -1.73398
 74 O     0.00000   -3.68410   -1.78841
 75 N    -0.00000    5.23499   -0.36339

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.497439   25.359922    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.735817   24.206477    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.445902   24.374553    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.115587   23.772650    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:27:41  -2.20   +inf  -618.565814    4      1      
iter:   2  18:29:46  -2.65  -2.90  -618.739335    4      1      
iter:   3  18:31:48  -3.18  -2.71  -618.584476    4      1      
iter:   4  18:33:51  -3.37  -3.06  -618.517933    4      1      
iter:   5  18:35:53  -2.89  -2.96  -618.509723    3      1      
iter:   6  18:37:54  -3.81  -3.27  -618.555918    4      1      
iter:   7  18:39:56  -3.21  -3.17  -618.530928    3      1      
iter:   8  18:41:59  -3.33  -3.45  -618.530733    3      1      
iter:   9  18:44:00  -3.67  -3.51  -618.520558    3      1      
iter:  10  18:46:03  -4.21  -3.92  -618.518609    3      1      
iter:  11  18:48:05  -4.59  -3.99  -618.519447    3      1      
iter:  12  18:50:07  -4.25  -4.16  -618.518971    3      1      
iter:  13  18:52:09  -4.74  -4.33  -618.519319    2      1      
iter:  14  18:54:11  -4.34  -4.37  -618.519800    2      1      
iter:  15  18:56:12  -4.74  -4.27  -618.520102    2      1      
iter:  16  18:58:13  -5.24  -4.44  -618.519758    2      1      
iter:  17  19:00:15  -5.47  -4.64  -618.519748    2      1      
iter:  18  19:02:15  -5.57  -4.67  -618.519729    2      1      
iter:  19  19:04:18  -5.60  -4.63  -618.519660    2      1      
iter:  20  19:06:19  -5.81  -4.78  -618.519112    2      1      
iter:  21  19:08:24  -5.99  -4.66  -618.519492    2      1      
iter:  22  19:10:25  -6.30  -4.90  -618.519420    2      1      
iter:  23  19:12:26  -6.38  -4.90  -618.519466    2      1      
iter:  24  19:14:26  -6.38  -4.94  -618.519696    2      1      
iter:  25  19:16:28  -6.97  -5.31  -618.519704    2      1      
iter:  26  19:18:19  -7.21  -5.34  -618.519521    2      1      
iter:  27  19:20:05  -7.58  -5.22  -618.519633    2      1      

Converged after 27 iterations.

Dipole moment: (-53.279057, -46.820086, -0.172686) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +652.220592
Potential:     -812.139035
External:        +0.000000
XC:            -490.489952
Entropy (-ST):   -0.491910
Local:          +32.134717
--------------------------
Free energy:   -618.765588
Extrapolated:  -618.519633

Fermi level: -6.90698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.06663    0.18479
  0   298     -6.96488    0.14241
  0   299     -6.90108    0.10783
  0   300     -5.76884    0.00000

  1   297     -7.06790    0.37035
  1   298     -7.00882    0.32652
  1   299     -6.92558    0.24283
  1   300     -5.65187    0.00000



Forces in eV/Ang:
  0 O    -0.00000    0.00027    1.98158
  1 Ti   -0.00000    0.00071   -3.03848
  2 Ti    0.00000   -0.00108    3.25748
  3 O    -2.34866   -0.00017   -1.02132
  4 O     2.34866   -0.00017   -1.02132
  5 O     0.00000   -0.00620    0.71413
  6 O    -0.00000    0.00367   -1.94077
  7 Ti    0.00000   -0.00124    2.36984
  8 Ti   -0.00000    0.09208   -0.39254
  9 O    -0.68278    0.00937   -0.07226
 10 O     0.68278    0.00937   -0.07226
 11 O    -0.00000    0.02028   -1.20929
 12 O     0.00000   -0.01407    0.22490
 13 Ti   -0.00000    0.01392   -0.39331
 14 Ti    0.00000   -0.06602   -0.39426
 15 O     0.03806    0.01672    0.06050
 16 O    -0.03806    0.01672    0.06050
 17 O    -0.00000    0.06537    0.67989
 18 O    -0.00000    0.11995    0.57029
 19 Ti    0.00000   -0.05579   -0.42444
 20 Ti    0.00000   -1.14082   -1.10773
 21 O    -0.28470    0.04556    0.12597
 22 O     0.28470    0.04556    0.12597
 23 O    -0.00000    0.27601    0.05066
 24 O    -0.00000    0.00097    1.97937
 25 Ti    0.00000   -0.00059   -3.02495
 26 Ti    0.00000   -0.00002    3.25542
 27 O    -2.34820    0.00065   -1.02092
 28 O     2.34820    0.00065   -1.02092
 29 O    -0.00000    0.00570    0.70262
 30 O    -0.00000    0.00290   -1.93841
 31 Ti   -0.00000    0.00830    2.38391
 32 Ti    0.00000   -0.03612   -0.40861
 33 O    -0.71925    0.00684   -0.04873
 34 O     0.71925    0.00684   -0.04873
 35 O    -0.00000    0.02523   -1.19882
 36 O     0.00000   -0.01447    0.29580
 37 Ti    0.00000   -0.01565   -0.45257
 38 Ti   -0.00000    0.02828   -0.40878
 39 O     0.02676   -0.00455    0.05597
 40 O    -0.02676   -0.00455    0.05597
 41 O     0.00000   -0.01870    0.62255
 42 O     0.00000   -0.02823    0.63428
 43 Ti    0.00000   -0.34349   -0.65945
 44 Ti    0.00000   -1.18308    0.65124
 45 O    -0.27098    1.15304   -0.15980
 46 O     0.27098    1.15304   -0.15980
 47 O    -0.00000    0.00999    0.36952
 48 O    -0.00000    0.00034    1.98219
 49 Ti    0.00000   -0.00175   -3.02801
 50 Ti   -0.00000    0.00171    3.25663
 51 O    -2.34820   -0.00038   -1.02081
 52 O     2.34820   -0.00038   -1.02081
 53 O    -0.00000    0.01414    0.71782
 54 O     0.00000   -0.00061   -1.93993
 55 Ti    0.00000   -0.00222    2.38555
 56 Ti    0.00000   -0.05393   -0.45602
 57 O    -0.72155    0.02454   -0.04039
 58 O     0.72155    0.02454   -0.04039
 59 O    -0.00000    0.04108   -1.22896
 60 O    -0.00000    0.03329    0.21635
 61 Ti   -0.00000    0.02573   -0.46143
 62 Ti   -0.00000    0.03884   -0.39732
 63 O     0.04317    0.00517    0.05913
 64 O    -0.04317    0.00517    0.05913
 65 O     0.00000   -0.05524    0.76134
 66 O     0.00000   -0.13705    0.56783
 67 Ti   -0.00000    0.50015   -0.53843
 68 Ti   -0.00000    1.15820   -0.87041
 69 O    -0.85882   -1.44439    0.69928
 70 O     0.85882   -1.44439    0.69928
 71 O     0.00000   -0.29567   -0.05906
 72 O     0.00000   -0.40469    1.60699
 73 N    -0.00000    0.47684   -0.68070
 74 O     0.00000   -3.61947   -1.68270
 75 N    -0.00000    5.10002   -0.31585

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.489200   25.381720    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.734305   24.210044    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.418528   24.354070    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.137518   23.771996    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:47:13  -1.63   +inf  -619.121984    4      1      
iter:   2  19:49:18  -1.99  -2.67  -619.131296    3      1      
iter:   3  19:51:23  -2.40  -2.43  -618.961465    4      1      
iter:   4  19:53:28  -2.88  -2.84  -618.831109    4      1      
iter:   5  19:55:33  -2.39  -3.07  -618.775602    4      1      
iter:   6  19:57:38  -2.65  -3.21  -618.783295    3      1      
iter:   7  19:59:42  -2.98  -3.31  -618.778867    3      1      
iter:   8  20:01:48  -3.09  -3.45  -618.783126    3      1      
iter:   9  20:03:52  -3.20  -3.54  -618.777190    3      1      
iter:  10  20:05:57  -3.46  -3.64  -618.777480    2      1      
iter:  11  20:08:01  -4.04  -3.71  -618.774318    3      1      
iter:  12  20:10:07  -3.92  -3.76  -618.776959    3      1      
iter:  13  20:12:11  -3.89  -3.91  -618.776987    3      1      
iter:  14  20:14:16  -4.33  -4.13  -618.777901    3      1      
iter:  15  20:16:20  -4.70  -4.17  -618.777067    3      1      
iter:  16  20:18:25  -5.07  -4.33  -618.777211    2      1      
iter:  17  20:20:30  -5.25  -4.36  -618.776586    2      1      
iter:  18  20:22:34  -5.27  -4.33  -618.777291    2      1      
iter:  19  20:24:39  -5.83  -4.60  -618.777000    2      1      
iter:  20  20:26:43  -5.99  -4.58  -618.776966    2      1      
iter:  21  20:28:48  -6.06  -4.65  -618.776837    2      1      
iter:  22  20:30:51  -6.17  -4.74  -618.777181    2      1      
iter:  23  20:33:00  -6.29  -4.99  -618.777098    2      1      
iter:  24  20:35:04  -6.44  -5.01  -618.777129    2      1      
iter:  25  20:37:09  -6.86  -5.31  -618.777120    2      1      
iter:  26  20:39:12  -6.94  -5.40  -618.777173    2      1      
iter:  27  20:41:16  -7.17  -5.54  -618.777150    2      1      
iter:  28  20:43:08  -7.32  -5.55  -618.777166    2      1      
iter:  29  20:44:57  -7.53  -5.67  -618.777150    2      1      

Converged after 29 iterations.

Dipole moment: (-53.279334, -46.793640, -0.132705) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +651.416884
Potential:     -811.572310
External:        +0.000000
XC:            -490.514042
Entropy (-ST):   -0.483643
Local:          +32.134140
--------------------------
Free energy:   -619.018971
Extrapolated:  -618.777150

Fermi level: -6.86972

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.04637    0.18978
  0   298     -6.92345    0.14026
  0   299     -6.86035    0.10591
  0   300     -5.73218    0.00000

  1   297     -7.04742    0.38014
  1   298     -6.97304    0.32779
  1   299     -6.87894    0.23246
  1   300     -5.64160    0.00000



Forces in eV/Ang:
  0 O    -0.00000    0.00028    1.98125
  1 Ti   -0.00000    0.00070   -3.03914
  2 Ti    0.00000   -0.00109    3.25863
  3 O    -2.34907   -0.00017   -1.02151
  4 O     2.34907   -0.00017   -1.02151
  5 O     0.00000   -0.00617    0.71502
  6 O    -0.00000    0.00372   -1.94054
  7 Ti    0.00000   -0.00129    2.36984
  8 Ti   -0.00000    0.09193   -0.39841
  9 O    -0.68391    0.00939   -0.07174
 10 O     0.68391    0.00939   -0.07174
 11 O    -0.00000    0.02040   -1.20750
 12 O     0.00000   -0.01475    0.23285
 13 Ti   -0.00000    0.01383   -0.40629
 14 Ti    0.00000   -0.06653   -0.40945
 15 O     0.03730    0.01642    0.06358
 16 O    -0.03730    0.01642    0.06358
 17 O    -0.00000    0.06525    0.69808
 18 O    -0.00000    0.12204    0.58942
 19 Ti    0.00000   -0.05140   -0.44406
 20 Ti    0.00000   -1.15771   -1.12362
 21 O    -0.28497    0.04384    0.12744
 22 O     0.28497    0.04384    0.12744
 23 O    -0.00000    0.28508    0.05711
 24 O    -0.00000    0.00097    1.97905
 25 Ti    0.00000   -0.00063   -3.02570
 26 Ti    0.00000   -0.00002    3.25655
 27 O    -2.34860    0.00066   -1.02111
 28 O     2.34860    0.00066   -1.02111
 29 O    -0.00000    0.00569    0.70376
 30 O    -0.00000    0.00290   -1.93813
 31 Ti   -0.00000    0.00813    2.38375
 32 Ti    0.00000   -0.03610   -0.41524
 33 O    -0.72040    0.00692   -0.04818
 34 O     0.72040    0.00692   -0.04818
 35 O    -0.00000    0.02529   -1.19652
 36 O     0.00000   -0.01432    0.30516
 37 Ti    0.00000   -0.01423   -0.46592
 38 Ti   -0.00000    0.02841   -0.42694
 39 O     0.02649   -0.00431    0.05860
 40 O    -0.02649   -0.00431    0.05860
 41 O     0.00000   -0.01855    0.63655
 42 O     0.00000   -0.02730    0.65686
 43 Ti    0.00000   -0.36679   -0.69641
 44 Ti    0.00000   -1.19387    0.47023
 45 O    -0.26626    1.15490   -0.13982
 46 O     0.26626    1.15490   -0.13982
 47 O    -0.00000    0.01030    0.40162
 48 O    -0.00000    0.00033    1.98186
 49 Ti    0.00000   -0.00170   -3.02874
 50 Ti   -0.00000    0.00171    3.25779
 51 O    -2.34861   -0.00039   -1.02100
 52 O     2.34861   -0.00039   -1.02100
 53 O    -0.00000    0.01411    0.71867
 54 O     0.00000   -0.00064   -1.93970
 55 Ti    0.00000   -0.00200    2.38540
 56 Ti    0.00000   -0.05383   -0.46168
 57 O    -0.72270    0.02444   -0.03984
 58 O     0.72270    0.02444   -0.03984
 59 O    -0.00000    0.04107   -1.22712
 60 O    -0.00000    0.03362    0.22395
 61 Ti   -0.00000    0.02530   -0.47476
 62 Ti   -0.00000    0.03966   -0.41470
 63 O     0.04242    0.00499    0.06201
 64 O    -0.04242    0.00499    0.06201
 65 O     0.00000   -0.05607    0.77755
 66 O     0.00000   -0.14081    0.58859
 67 Ti   -0.00000    0.52072   -0.57439
 68 Ti   -0.00000    1.17732   -0.89147
 69 O    -0.85036   -1.44958    0.71489
 70 O     0.85036   -1.44958    0.71489
 71 O     0.00000   -0.30527   -0.05005
 72 O    -0.00000    0.11018   -0.03154
 73 N     0.00000   -0.01389    0.71390
 74 O     0.00000   -3.29656   -1.34776
 75 N    -0.00000    4.78451   -0.31093

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.482608   25.395494    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.730170   24.225040    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.389282   24.332052    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.159364   23.770610    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:04:34  -1.76   +inf  -619.929068    33     1      
iter:   2  21:06:45  -2.28  -2.49  -619.075593    35     1      
iter:   3  21:08:51  -2.69  -2.86  -619.149831    3      1      
iter:   4  21:10:56  -2.68  -2.84  -619.151725    2      1      
iter:   5  21:13:01  -3.07  -2.49  -619.096144    3      1      
iter:   6  21:15:05  -2.87  -2.91  -619.199866    3      1      
iter:   7  21:17:09  -3.23  -2.71  -619.067666    4      1      
iter:   8  21:19:13  -3.30  -2.99  -619.038663    3      1      
iter:   9  21:21:17  -3.29  -3.20  -619.030778    3      1      
iter:  10  21:23:22  -3.66  -3.29  -618.996710    3      1      
iter:  11  21:25:25  -4.12  -3.27  -619.014048    3      1      
iter:  12  21:27:26  -4.14  -3.62  -619.005179    3      1      
iter:  13  21:29:19  -4.55  -3.76  -619.009851    2      1      
iter:  14  21:31:23  -4.30  -3.93  -619.010549    2      1      
iter:  15  21:33:27  -4.95  -3.96  -619.009404    2      1      
iter:  16  21:35:31  -4.95  -4.07  -619.008010    2      1      
iter:  17  21:37:35  -5.21  -4.24  -619.008100    3      1      
iter:  18  21:39:39  -5.63  -4.42  -619.007971    2      1      
iter:  19  21:41:43  -6.00  -4.51  -619.008241    2      1      
iter:  20  21:43:47  -6.25  -4.70  -619.007820    2      1      
iter:  21  21:45:50  -6.18  -4.81  -619.007822    2      1      
iter:  22  21:47:54  -6.62  -4.84  -619.007880    2      1      
iter:  23  21:49:57  -6.75  -4.95  -619.007929    2      1      
iter:  24  21:52:02  -6.98  -5.01  -619.007855    2      1      
iter:  25  21:54:05  -7.18  -5.13  -619.008073    2      1      
iter:  26  21:56:12  -7.47  -5.18  -619.007893    2      1      

Converged after 26 iterations.

Dipole moment: (-53.279761, -46.800434, -0.031715) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +653.472764
Potential:     -813.248981
External:        +0.000000
XC:            -491.134395
Entropy (-ST):   -0.469650
Local:          +32.137544
--------------------------
Free energy:   -619.242718
Extrapolated:  -619.007893

Fermi level: -6.77559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.95816    0.19139
  0   298     -6.82688    0.13899
  0   299     -6.75939    0.10213
  0   300     -5.63979    0.00000

  1   297     -6.97761    0.39240
  1   298     -6.88254    0.33089
  1   299     -6.77140    0.21756
  1   300     -5.58678    0.00000



Forces in eV/Ang:
  0 O    -0.00000    0.00030    1.98048
  1 Ti   -0.00000    0.00069   -3.03989
  2 Ti    0.00000   -0.00109    3.26160
  3 O    -2.35022   -0.00017   -1.02205
  4 O     2.35022   -0.00017   -1.02205
  5 O     0.00000   -0.00614    0.71695
  6 O    -0.00000    0.00380   -1.93993
  7 Ti    0.00000   -0.00132    2.37051
  8 Ti   -0.00000    0.09169   -0.40852
  9 O    -0.68590    0.00945   -0.07056
 10 O     0.68590    0.00945   -0.07056
 11 O    -0.00000    0.02058   -1.20333
 12 O     0.00000   -0.01656    0.24760
 13 Ti   -0.00000    0.01375   -0.43006
 14 Ti    0.00000   -0.06711   -0.43773
 15 O     0.03575    0.01592    0.06944
 16 O    -0.03575    0.01592    0.06944
 17 O    -0.00000    0.06345    0.73099
 18 O    -0.00000    0.12324    0.62500
 19 Ti    0.00000   -0.05066   -0.48875
 20 Ti    0.00000   -1.16292   -1.16874
 21 O    -0.28416    0.04419    0.13831
 22 O     0.28416    0.04419    0.13831
 23 O    -0.00000    0.29139    0.08140
 24 O    -0.00000    0.00096    1.97828
 25 Ti    0.00000   -0.00067   -3.02657
 26 Ti    0.00000   -0.00002    3.25948
 27 O    -2.34975    0.00068   -1.02163
 28 O     2.34975    0.00068   -1.02163
 29 O    -0.00000    0.00567    0.70604
 30 O    -0.00000    0.00289   -1.93746
 31 Ti   -0.00000    0.00790    2.38419
 32 Ti    0.00000   -0.03610   -0.42642
 33 O    -0.72239    0.00702   -0.04697
 34 O     0.72239    0.00702   -0.04697
 35 O    -0.00000    0.02537   -1.19177
 36 O     0.00000   -0.01408    0.32153
 37 Ti    0.00000   -0.00870   -0.48752
 38 Ti   -0.00000    0.02868   -0.45889
 39 O     0.02548   -0.00433    0.06359
 40 O    -0.02548   -0.00433    0.06359
 41 O     0.00000   -0.01849    0.65563
 42 O     0.00000   -0.02631    0.69581
 43 Ti    0.00000   -0.38563   -0.75980
 44 Ti    0.00000   -1.19787    0.24988
 45 O    -0.25550    1.15167   -0.11642
 46 O     0.25550    1.15167   -0.11642
 47 O    -0.00000    0.00956    0.44700
 48 O    -0.00000    0.00031    1.98108
 49 Ti    0.00000   -0.00164   -3.02960
 50 Ti   -0.00000    0.00172    3.26075
 51 O    -2.34976   -0.00040   -1.02153
 52 O     2.34976   -0.00040   -1.02153
 53 O    -0.00000    0.01407    0.72054
 54 O     0.00000   -0.00071   -1.93909
 55 Ti    0.00000   -0.00174    2.38585
 56 Ti    0.00000   -0.05364   -0.47152
 57 O    -0.72471    0.02429   -0.03861
 58 O     0.72471    0.02429   -0.03861
 59 O    -0.00000    0.04112   -1.22295
 60 O    -0.00000    0.03487    0.23814
 61 Ti   -0.00000    0.02148   -0.49625
 62 Ti   -0.00000    0.04081   -0.44632
 63 O     0.04060    0.00506    0.06740
 64 O    -0.04060    0.00506    0.06740
 65 O     0.00000   -0.05625    0.80739
 66 O     0.00000   -0.14460    0.62654
 67 Ti   -0.00000    0.54127   -0.63285
 68 Ti   -0.00000    1.18932   -0.93061
 69 O    -0.83830   -1.45247    0.73490
 70 O     0.83830   -1.45247    0.73490
 71 O     0.00000   -0.31103   -0.02966
 72 O    -0.00000    0.32992   -0.25318
 73 N     0.00000   -0.52289    0.91774
 74 O     0.00000   -2.59691   -0.88971
 75 N    -0.00000    4.41137   -0.58896

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.476538   25.409597    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.722467   24.243490    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.363047   24.311057    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.180940   23.765021    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:08:36  -1.78   +inf  -620.199633    32     1      
iter:   2  22:10:39  -2.29  -2.48  -619.292602    35     1      
iter:   3  22:12:43  -2.54  -2.93  -619.224995    3      1      
iter:   4  22:14:46  -2.85  -2.79  -619.617032    4      1      
iter:   5  22:16:49  -2.85  -2.61  -619.241626    5      1      
iter:   6  22:18:53  -3.00  -3.04  -619.269536    3      1      
iter:   7  22:20:56  -3.26  -2.56  -619.190354    4      1      
iter:   8  22:23:00  -3.34  -2.87  -619.273846    3      1      
iter:   9  22:25:03  -3.35  -2.92  -619.191510    3      1      
iter:  10  22:27:07  -3.47  -3.38  -619.191720    3      1      
iter:  11  22:29:10  -3.72  -3.30  -619.203383    3      1      
iter:  12  22:31:13  -4.35  -3.59  -619.197763    3      1      
iter:  13  22:33:15  -4.53  -3.88  -619.199251    3      1      
iter:  14  22:35:19  -4.86  -3.86  -619.197214    3      1      
iter:  15  22:37:20  -5.16  -4.08  -619.197299    2      1      
iter:  16  22:39:26  -5.14  -4.15  -619.196728    2      1      
iter:  17  22:41:27  -5.65  -4.32  -619.196957    2      1      
iter:  18  22:43:31  -5.75  -4.32  -619.195858    2      1      
iter:  19  22:45:34  -6.33  -4.52  -619.196002    2      1      
iter:  20  22:47:38  -5.74  -4.59  -619.196130    2      1      
iter:  21  22:49:40  -6.38  -4.79  -619.196074    2      1      
iter:  22  22:51:48  -6.64  -4.90  -619.195879    2      1      
iter:  23  22:53:52  -6.72  -5.06  -619.196039    2      1      
iter:  24  22:55:56  -7.00  -5.05  -619.195898    2      1      
iter:  25  22:57:56  -7.18  -5.26  -619.196045    2      1      
iter:  26  22:59:59  -7.55  -5.32  -619.195929    2      1      

Converged after 26 iterations.

Dipole moment: (-53.280246, -46.821753, 0.088855) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +656.424598
Potential:     -815.657536
External:        +0.000000
XC:            -491.872667
Entropy (-ST):   -0.451021
Local:          +32.135187
--------------------------
Free energy:   -619.421439
Extrapolated:  -619.195929

Fermi level: -6.66323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.84715    0.19174
  0   298     -6.71546    0.13949
  0   299     -6.63609    0.09613
  0   300     -5.55108    0.00000

  1   297     -6.89819    0.40574
  1   298     -6.77488    0.33481
  1   299     -6.64362    0.20050
  1   300     -5.51311    0.00000



Forces in eV/Ang:
  0 O    -0.00000    0.00033    1.97941
  1 Ti   -0.00000    0.00067   -3.04136
  2 Ti    0.00000   -0.00111    3.26460
  3 O    -2.35150   -0.00017   -1.02282
  4 O     2.35150   -0.00017   -1.02282
  5 O     0.00000   -0.00612    0.71880
  6 O    -0.00000    0.00388   -1.93938
  7 Ti    0.00000   -0.00139    2.37099
  8 Ti   -0.00000    0.09148   -0.42007
  9 O    -0.68822    0.00950   -0.06936
 10 O     0.68822    0.00950   -0.06936
 11 O    -0.00000    0.02080   -1.19883
 12 O     0.00000   -0.01863    0.26408
 13 Ti   -0.00000    0.01309   -0.45660
 14 Ti    0.00000   -0.06754   -0.46933
 15 O     0.03399    0.01545    0.07636
 16 O    -0.03399    0.01545    0.07636
 17 O    -0.00000    0.06086    0.76969
 18 O    -0.00000    0.12428    0.66538
 19 Ti    0.00000   -0.05207   -0.54089
 20 Ti    0.00000   -1.16527   -1.23378
 21 O    -0.28307    0.04674    0.15329
 22 O     0.28307    0.04674    0.15329
 23 O    -0.00000    0.29635    0.11300
 24 O    -0.00000    0.00096    1.97720
 25 Ti    0.00000   -0.00071   -3.02818
 26 Ti    0.00000   -0.00002    3.26242
 27 O    -2.35103    0.00069   -1.02241
 28 O     2.35103    0.00069   -1.02241
 29 O    -0.00000    0.00564    0.70820
 30 O    -0.00000    0.00289   -1.93684
 31 Ti   -0.00000    0.00762    2.38444
 32 Ti    0.00000   -0.03611   -0.43890
 33 O    -0.72476    0.00711   -0.04570
 34 O     0.72476    0.00711   -0.04570
 35 O    -0.00000    0.02546   -1.18664
 36 O     0.00000   -0.01388    0.33914
 37 Ti    0.00000   -0.00095   -0.51118
 38 Ti   -0.00000    0.02892   -0.49407
 39 O     0.02419   -0.00456    0.06947
 40 O    -0.02419   -0.00456    0.06947
 41 O     0.00000   -0.01880    0.67352
 42 O     0.00000   -0.02583    0.73900
 43 Ti    0.00000   -0.40278   -0.83209
 44 Ti    0.00000   -1.18536    0.00968
 45 O    -0.24004    1.14289   -0.09403
 46 O     0.24004    1.14289   -0.09403
 47 O    -0.00000    0.00716    0.49685
 48 O    -0.00000    0.00029    1.98001
 49 Ti    0.00000   -0.00158   -3.03118
 50 Ti   -0.00000    0.00174    3.26376
 51 O    -2.35103   -0.00042   -1.02230
 52 O     2.35103   -0.00042   -1.02230
 53 O    -0.00000    0.01404    0.72231
 54 O     0.00000   -0.00078   -1.93854
 55 Ti    0.00000   -0.00139    2.38609
 56 Ti    0.00000   -0.05350   -0.48274
 57 O    -0.72709    0.02414   -0.03736
 58 O     0.72709    0.02414   -0.03736
 59 O    -0.00000    0.04116   -1.21845
 60 O    -0.00000    0.03642    0.25384
 61 Ti   -0.00000    0.01642   -0.51943
 62 Ti   -0.00000    0.04192   -0.48165
 63 O     0.03837    0.00527    0.07361
 64 O    -0.03837    0.00527    0.07361
 65 O     0.00000   -0.05560    0.84031
 66 O     0.00000   -0.14778    0.66892
 67 Ti   -0.00000    0.56269   -0.69802
 68 Ti   -0.00000    1.19386   -0.97400
 69 O    -0.82268   -1.45081    0.75543
 70 O     0.82268   -1.45081    0.75543
 71 O     0.00000   -0.31403   -0.00528
 72 O    -0.00000    0.50185   -0.25999
 73 N     0.00000   -1.04079    0.96516
 74 O     0.00000   -1.62735   -0.22689
 75 N    -0.00000    3.67647   -0.93368

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.471441   25.425842    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.710006   24.262995    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.343203   24.294480    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.201466   23.753342    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:08:41  -1.89   +inf  -620.132613    32     1      
iter:   2  23:10:45  -2.35  -2.52  -619.384664    34     1      
iter:   3  23:12:48  -2.77  -2.94  -619.409076    3      1      
iter:   4  23:14:53  -2.79  -3.01  -619.382642    3      1      
iter:   5  23:16:57  -3.09  -2.60  -619.511559    3      1      
iter:   6  23:19:01  -3.17  -2.76  -619.392156    4      1      
iter:   7  23:21:04  -3.23  -3.03  -619.321512    4      1      
iter:   8  23:23:08  -3.71  -3.10  -619.322318    3      1      
iter:   9  23:25:13  -3.65  -3.19  -619.330322    3      1      
iter:  10  23:27:15  -3.89  -3.57  -619.344182    3      1      
iter:  11  23:29:18  -4.24  -3.64  -619.336587    3      1      
iter:  12  23:31:20  -4.57  -3.95  -619.336647    2      1      
iter:  13  23:33:23  -4.82  -4.04  -619.336792    3      1      
iter:  14  23:35:26  -5.25  -4.14  -619.336779    2      1      
iter:  15  23:37:31  -5.48  -4.21  -619.336893    2      1      
iter:  16  23:39:34  -5.62  -4.28  -619.334584    2      1      
iter:  17  23:41:24  -6.05  -4.21  -619.336705    2      1      
iter:  18  23:43:11  -5.68  -4.35  -619.336514    2      1      
iter:  19  23:44:57  -6.21  -4.49  -619.335831    2      1      
iter:  20  23:46:44  -6.69  -4.87  -619.335622    2      1      
iter:  21  23:48:31  -6.29  -4.93  -619.335682    2      1      
iter:  22  23:50:17  -6.53  -5.06  -619.335691    2      1      
iter:  23  23:52:04  -7.18  -5.17  -619.335695    2      1      
iter:  24  23:53:51  -7.18  -5.28  -619.335679    2      1      
iter:  25  23:55:39  -7.50  -5.41  -619.335698    2      1      

Converged after 25 iterations.

Dipole moment: (-53.280720, -46.854185, 0.210212) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +659.281509
Potential:     -818.042794
External:        +0.000000
XC:            -492.496324
Entropy (-ST):   -0.428666
Local:          +32.136244
--------------------------
Free energy:   -619.550031
Extrapolated:  -619.335698

Fermi level: -6.54988

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.73530    0.19214
  0   298     -6.60560    0.14129
  0   299     -6.50945    0.08895
  0   300     -5.47086    0.00000

  1   297     -6.79443    0.40899
  1   298     -6.66667    0.33901
  1   299     -6.51437    0.18318
  1   300     -5.43272    0.00001



Forces in eV/Ang:
  0 O    -0.00000    0.00036    1.97871
  1 Ti   -0.00000    0.00065   -3.04227
  2 Ti    0.00000   -0.00112    3.26813
  3 O    -2.35290   -0.00016   -1.02344
  4 O     2.35290   -0.00016   -1.02344
  5 O     0.00000   -0.00609    0.72089
  6 O    -0.00000    0.00396   -1.93884
  7 Ti    0.00000   -0.00147    2.37119
  8 Ti   -0.00000    0.09130   -0.43209
  9 O    -0.69052    0.00956   -0.06818
 10 O     0.69052    0.00956   -0.06818
 11 O    -0.00000    0.02100   -1.19391
 12 O     0.00000   -0.02094    0.28070
 13 Ti   -0.00000    0.01107   -0.48441
 14 Ti    0.00000   -0.06770   -0.50313
 15 O     0.03206    0.01526    0.08308
 16 O    -0.03206    0.01526    0.08308
 17 O    -0.00000    0.05839    0.80964
 18 O    -0.00000    0.12524    0.70499
 19 Ti    0.00000   -0.05716   -0.59039
 20 Ti    0.00000   -1.16654   -1.30987
 21 O    -0.28202    0.05205    0.17054
 22 O     0.28202    0.05205    0.17054
 23 O    -0.00000    0.29991    0.14756
 24 O    -0.00000    0.00095    1.97648
 25 Ti    0.00000   -0.00073   -3.02921
 26 Ti    0.00000   -0.00003    3.26588
 27 O    -2.35243    0.00071   -1.02302
 28 O     2.35243    0.00071   -1.02302
 29 O    -0.00000    0.00562    0.71052
 30 O    -0.00000    0.00288   -1.93621
 31 Ti   -0.00000    0.00736    2.38442
 32 Ti    0.00000   -0.03608   -0.45153
 33 O    -0.72707    0.00717   -0.04445
 34 O     0.72707    0.00717   -0.04445
 35 O    -0.00000    0.02555   -1.18122
 36 O     0.00000   -0.01385    0.35652
 37 Ti   -0.00000    0.00934   -0.53538
 38 Ti   -0.00000    0.02979   -0.52990
 39 O     0.02271   -0.00506    0.07519
 40 O    -0.02271   -0.00506    0.07519
 41 O     0.00000   -0.01972    0.68826
 42 O     0.00000   -0.02623    0.78096
 43 Ti    0.00000   -0.41340   -0.89940
 44 Ti    0.00000   -1.15208   -0.23023
 45 O    -0.22479    1.12752   -0.07380
 46 O     0.22479    1.12752   -0.07380
 47 O    -0.00000    0.00251    0.54309
 48 O    -0.00000    0.00026    1.97930
 49 Ti    0.00000   -0.00154   -3.03219
 50 Ti   -0.00000    0.00175    3.26729
 51 O    -2.35243   -0.00043   -1.02292
 52 O     2.35243   -0.00043   -1.02292
 53 O    -0.00000    0.01402    0.72430
 54 O     0.00000   -0.00084   -1.93799
 55 Ti    0.00000   -0.00106    2.38615
 56 Ti    0.00000   -0.05340   -0.49433
 57 O    -0.72942    0.02401   -0.03609
 58 O     0.72942    0.02401   -0.03609
 59 O    -0.00000    0.04124   -1.21364
 60 O    -0.00000    0.03844    0.26958
 61 Ti   -0.00000    0.01051   -0.54173
 62 Ti   -0.00000    0.04209   -0.51780
 63 O     0.03576    0.00549    0.07960
 64 O    -0.03576    0.00549    0.07960
 65 O     0.00000   -0.05434    0.87125
 66 O     0.00000   -0.14986    0.70975
 67 Ti   -0.00000    0.58108   -0.75858
 68 Ti   -0.00000    1.18740   -1.01431
 69 O    -0.80468   -1.44361    0.77341
 70 O     0.80468   -1.44361    0.77341
 71 O     0.00000   -0.31312    0.02015
 72 O    -0.00000    0.72775   -0.41644
 73 N     0.00000   -1.46412    1.02640
 74 O     0.00000   -0.47280    0.36182
 75 N    -0.00000    2.86560   -1.30413

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                 N                
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.469197   25.440043    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.693515   24.283525    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.333398   24.283334    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.219166   23.736052    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:03:28  -2.07   +inf  -619.994692    4      1      
iter:   2  00:05:14  -2.45  -2.58  -619.454471    28     1      
iter:   3  00:07:02  -3.02  -2.76  -619.585656    3      1      
iter:   4  00:08:50  -2.99  -2.83  -619.446166    3      1      
iter:   5  00:10:39  -3.45  -2.81  -619.500322    3      1      
iter:   6  00:12:27  -3.25  -3.07  -619.563101    3      1      
iter:   7  00:14:15  -3.50  -2.84  -619.484027    3      1      
iter:   8  00:16:01  -3.66  -3.14  -619.471972    3      1      
iter:   9  00:17:47  -3.78  -3.29  -619.472394    3      1      
iter:  10  00:19:36  -4.03  -3.29  -619.447525    3      1      
iter:  11  00:21:24  -4.55  -3.89  -619.452846    2      1      
iter:  12  00:23:11  -4.87  -3.81  -619.451541    2      1      
iter:  13  00:24:57  -5.00  -3.88  -619.449991    3      1      
iter:  14  00:26:44  -5.01  -4.06  -619.448835    3      1      
iter:  15  00:28:31  -5.33  -4.21  -619.449393    2      1      
iter:  16  00:30:16  -5.71  -4.31  -619.449035    3      1      
iter:  17  00:32:02  -6.30  -4.61  -619.448584    2      1      
iter:  18  00:33:48  -6.51  -4.74  -619.449033    2      1      
iter:  19  00:35:35  -6.56  -4.75  -619.448621    2      1      
iter:  20  00:37:22  -6.91  -4.98  -619.448646    2      1      
iter:  21  00:39:08  -7.19  -5.02  -619.448667    2      1      
iter:  22  00:40:55  -7.42  -5.10  -619.448769    2      1      

Converged after 22 iterations.

Dipole moment: (-53.281131, -46.903817, 0.328420) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +661.749940
Potential:     -820.166924
External:        +0.000000
XC:            -492.963685
Entropy (-ST):   -0.406282
Local:          +32.135041
--------------------------
Free energy:   -619.651909
Extrapolated:  -619.448769

Fermi level: -6.43962

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.62640    0.19249
  0   298     -6.49998    0.14366
  0   299     -6.38683    0.08245
  0   300     -5.38456    0.00001

  1   297     -6.68528    0.40935
  1   298     -6.56137    0.34294
  1   299     -6.39033    0.16854
  1   300     -5.34602    0.00001



Forces in eV/Ang:
  0 O    -0.00000    0.00038    1.97753
  1 Ti   -0.00000    0.00062   -3.04303
  2 Ti    0.00000   -0.00112    3.27146
  3 O    -2.35384   -0.00016   -1.02415
  4 O     2.35384   -0.00016   -1.02415
  5 O     0.00000   -0.00607    0.72230
  6 O    -0.00000    0.00405   -1.93867
  7 Ti    0.00000   -0.00162    2.37129
  8 Ti   -0.00000    0.09122   -0.44327
  9 O    -0.69289    0.00961   -0.06711
 10 O     0.69289    0.00961   -0.06711
 11 O    -0.00000    0.02122   -1.18872
 12 O     0.00000   -0.02309    0.29699
 13 Ti   -0.00000    0.00762   -0.51006
 14 Ti    0.00000   -0.06780   -0.53469
 15 O     0.03019    0.01565    0.08991
 16 O    -0.03019    0.01565    0.08991
 17 O    -0.00000    0.05650    0.85010
 18 O    -0.00000    0.12616    0.74202
 19 Ti    0.00000   -0.06648   -0.63661
 20 Ti    0.00000   -1.16918   -1.39669
 21 O    -0.28132    0.06123    0.19015
 22 O     0.28132    0.06123    0.19015
 23 O    -0.00000    0.30112    0.18327
 24 O    -0.00000    0.00094    1.97529
 25 Ti    0.00000   -0.00071   -3.03004
 26 Ti    0.00000   -0.00002    3.26917
 27 O    -2.35336    0.00073   -1.02372
 28 O     2.35336    0.00073   -1.02372
 29 O    -0.00000    0.00560    0.71208
 30 O    -0.00000    0.00287   -1.93598
 31 Ti   -0.00000    0.00726    2.38437
 32 Ti    0.00000   -0.03604   -0.46297
 33 O    -0.72946    0.00723   -0.04329
 34 O     0.72946    0.00723   -0.04329
 35 O    -0.00000    0.02560   -1.17571
 36 O     0.00000   -0.01416    0.37276
 37 Ti   -0.00000    0.02132   -0.55748
 38 Ti   -0.00000    0.03108   -0.56208
 39 O     0.02118   -0.00598    0.08105
 40 O    -0.02118   -0.00598    0.08105
 41 O     0.00000   -0.02162    0.69847
 42 O     0.00000   -0.02838    0.81860
 43 Ti    0.00000   -0.41357   -0.95591
 44 Ti    0.00000   -1.10047   -0.42685
 45 O    -0.21202    1.10679   -0.05740
 46 O     0.21202    1.10679   -0.05740
 47 O     0.00000   -0.00523    0.57983
 48 O    -0.00000    0.00025    1.97812
 49 Ti    0.00000   -0.00153   -3.03297
 50 Ti   -0.00000    0.00174    3.27062
 51 O    -2.35337   -0.00045   -1.02361
 52 O     2.35337   -0.00045   -1.02361
 53 O    -0.00000    0.01401    0.72561
 54 O     0.00000   -0.00092   -1.93783
 55 Ti    0.00000   -0.00081    2.38619
 56 Ti    0.00000   -0.05340   -0.50506
 57 O    -0.73182    0.02390   -0.03492
 58 O     0.73182    0.02390   -0.03492
 59 O    -0.00000    0.04132   -1.20871
 60 O    -0.00000    0.04074    0.28477
 61 Ti   -0.00000    0.00463   -0.56028
 62 Ti   -0.00000    0.04167   -0.54950
 63 O     0.03293    0.00562    0.08556
 64 O    -0.03293    0.00562    0.08556
 65 O     0.00000   -0.05215    0.89866
 66 O     0.00000   -0.14993    0.74612
 67 Ti   -0.00000    0.59302   -0.81009
 68 Ti   -0.00000    1.16817   -1.04961
 69 O    -0.78586   -1.43069    0.78667
 70 O     0.78586   -1.43069    0.78667
 71 O     0.00000   -0.30636    0.04452
 72 O    -0.00000    0.71187   -0.25913
 73 N     0.00000   -1.64732    0.79270
 74 O    -0.00000    0.23044    0.68491
 75 N    -0.00000    2.23470   -1.41283

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.467161   25.455522    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.675446   24.301087    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.330444   24.275148    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.233890   23.716528    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:56:38  -2.21   +inf  -619.771663    4      1      
iter:   2  00:58:25  -2.56  -2.72  -619.616225    3      1      
iter:   3  01:00:11  -3.07  -2.53  -619.606757    3      1      
iter:   4  01:01:57  -3.40  -3.05  -619.557929    3      1      
iter:   5  01:03:43  -3.41  -3.34  -619.572805    3      1      
iter:   6  01:05:29  -3.66  -3.19  -619.543837    3      1      
iter:   7  01:07:16  -3.55  -3.33  -619.575680    4      1      
iter:   8  01:09:16  -3.85  -3.16  -619.547956    3      1      
iter:   9  01:11:04  -3.90  -3.69  -619.538516    3      1      
iter:  10  01:12:49  -4.25  -3.54  -619.548101    3      1      
iter:  11  01:14:35  -4.91  -4.01  -619.546950    2      1      
iter:  12  01:16:21  -5.23  -4.11  -619.546545    2      1      
iter:  13  01:18:07  -5.29  -4.20  -619.545894    3      1      
iter:  14  01:19:54  -5.76  -4.37  -619.545614    2      1      
iter:  15  01:21:42  -5.75  -4.53  -619.545679    2      1      
iter:  16  01:23:29  -6.09  -4.76  -619.545421    2      1      
iter:  17  01:25:16  -6.50  -4.80  -619.545749    2      1      
iter:  18  01:27:03  -6.53  -5.04  -619.545551    2      1      
iter:  19  01:28:51  -7.20  -5.14  -619.545604    2      1      
iter:  20  01:30:37  -7.37  -5.19  -619.545514    2      1      
iter:  21  01:32:24  -7.61  -5.29  -619.545527    2      1      

Converged after 21 iterations.

Dipole moment: (-53.281432, -46.950327, 0.418289) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +663.012468
Potential:     -821.350042
External:        +0.000000
XC:            -493.143655
Entropy (-ST):   -0.389164
Local:          +32.130283
--------------------------
Free energy:   -619.740109
Extrapolated:  -619.545527

Fermi level: -6.35596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.54369    0.19273
  0   298     -6.42061    0.14583
  0   299     -6.29462    0.07806
  0   300     -5.31514    0.00001

  1   297     -6.60233    0.40958
  1   298     -6.48171    0.34604
  1   299     -6.29733    0.15888
  1   300     -5.27620    0.00001



Forces in eV/Ang:
  0 O    -0.00000    0.00037    1.97694
  1 Ti   -0.00000    0.00060   -3.04401
  2 Ti    0.00000   -0.00113    3.27378
  3 O    -2.35517   -0.00016   -1.02446
  4 O     2.35517   -0.00016   -1.02446
  5 O     0.00000   -0.00607    0.72427
  6 O    -0.00000    0.00409   -1.93739
  7 Ti    0.00000   -0.00174    2.37101
  8 Ti   -0.00000    0.09106   -0.45335
  9 O    -0.69437    0.00968   -0.06597
 10 O     0.69437    0.00968   -0.06597
 11 O    -0.00000    0.02132   -1.18474
 12 O     0.00000   -0.02522    0.30941
 13 Ti   -0.00000    0.00345   -0.53130
 14 Ti    0.00000   -0.06813   -0.56066
 15 O     0.02927    0.01645    0.09463
 16 O    -0.02927    0.01645    0.09463
 17 O    -0.00000    0.05571    0.88325
 18 O    -0.00000    0.12763    0.77074
 19 Ti    0.00000   -0.07619   -0.67273
 20 Ti    0.00000   -1.17608   -1.47562
 21 O    -0.28140    0.07155    0.20531
 22 O     0.28140    0.07155    0.20531
 23 O    -0.00000    0.30151    0.20754
 24 O    -0.00000    0.00094    1.97465
 25 Ti    0.00000   -0.00068   -3.03108
 26 Ti    0.00000   -0.00002    3.27145
 27 O    -2.35471    0.00073   -1.02402
 28 O     2.35471    0.00073   -1.02402
 29 O    -0.00000    0.00557    0.71407
 30 O    -0.00000    0.00286   -1.93464
 31 Ti   -0.00000    0.00715    2.38389
 32 Ti    0.00000   -0.03602   -0.47314
 33 O    -0.73091    0.00720   -0.04217
 34 O     0.73091    0.00720   -0.04217
 35 O    -0.00000    0.02557   -1.17156
 36 O     0.00000   -0.01458    0.38445
 37 Ti   -0.00000    0.03334   -0.57502
 38 Ti   -0.00000    0.03257   -0.58765
 39 O     0.02031   -0.00711    0.08536
 40 O    -0.02031   -0.00711    0.08536
 41 O     0.00000   -0.02396    0.70534
 42 O     0.00000   -0.03171    0.84670
 43 Ti    0.00000   -0.40997   -0.99636
 44 Ti    0.00000   -1.03398   -0.58942
 45 O    -0.20545    1.08629   -0.04542
 46 O     0.20545    1.08629   -0.04542
 47 O     0.00000   -0.01340    0.60105
 48 O    -0.00000    0.00026    1.97752
 49 Ti    0.00000   -0.00153   -3.03398
 50 Ti   -0.00000    0.00175    3.27294
 51 O    -2.35471   -0.00046   -1.02391
 52 O     2.35471   -0.00046   -1.02391
 53 O    -0.00000    0.01400    0.72747
 54 O     0.00000   -0.00094   -1.93654
 55 Ti    0.00000   -0.00059    2.38578
 56 Ti    0.00000   -0.05332   -0.51472
 57 O    -0.73330    0.02386   -0.03380
 58 O     0.73330    0.02386   -0.03380
 59 O    -0.00000    0.04152   -1.20501
 60 O    -0.00000    0.04330    0.29613
 61 Ti    0.00000   -0.00073   -0.57372
 62 Ti   -0.00000    0.04105   -0.57397
 63 O     0.03089    0.00562    0.08961
 64 O    -0.03089    0.00562    0.08961
 65 O     0.00000   -0.04973    0.91793
 66 O     0.00000   -0.14888    0.77256
 67 Ti   -0.00000    0.60099   -0.84842
 68 Ti   -0.00000    1.14486   -1.07622
 69 O    -0.76936   -1.41576    0.79315
 70 O     0.76936   -1.41576    0.79315
 71 O     0.00000   -0.29823    0.06103
 72 O    -0.00000    0.67775   -0.27009
 73 N     0.00000   -1.71478    0.77937
 74 O    -0.00000    0.57154    0.76215
 75 N    -0.00000    1.91358   -1.30116

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.464656   25.470958    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.656627   24.319633    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.331208   24.266626    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.247113   23.697278    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:52:50  -2.26   +inf  -619.826044    4      1      
iter:   2  01:54:37  -2.62  -2.76  -619.670230    3      1      
iter:   3  01:56:23  -3.14  -2.56  -619.680537    3      1      
iter:   4  01:58:09  -3.50  -3.12  -619.642777    3      1      
iter:   5  01:59:56  -3.41  -3.39  -619.642193    3      1      
iter:   6  02:01:42  -3.66  -3.22  -619.616300    3      1      
iter:   7  02:03:28  -3.70  -3.19  -619.655863    3      1      
iter:   8  02:05:15  -4.25  -3.27  -619.642642    3      1      
iter:   9  02:07:01  -4.14  -3.47  -619.622783    3      1      
iter:  10  02:08:48  -4.43  -3.52  -619.631716    3      1      
iter:  11  02:10:35  -4.88  -4.08  -619.629606    2      1      
iter:  12  02:12:22  -5.18  -4.18  -619.633562    3      1      
iter:  13  02:14:10  -5.54  -4.05  -619.630333    3      1      
iter:  14  02:15:57  -5.82  -4.45  -619.631023    2      1      
iter:  15  02:17:43  -5.91  -4.50  -619.630571    2      1      
iter:  16  02:19:40  -6.37  -4.61  -619.630595    2      1      
iter:  17  02:21:27  -6.37  -4.87  -619.630450    2      1      
iter:  18  02:23:14  -6.91  -5.00  -619.630493    2      1      
iter:  19  02:25:00  -7.13  -5.09  -619.630341    2      1      
iter:  20  02:26:47  -7.31  -5.19  -619.630457    2      1      
iter:  21  02:28:34  -7.35  -5.28  -619.630430    2      1      
iter:  22  02:30:22  -7.55  -5.33  -619.630439    2      1      

Converged after 22 iterations.

Dipole moment: (-53.281689, -47.000743, 0.503217) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +664.061767
Potential:     -822.356038
External:        +0.000000
XC:            -493.275315
Entropy (-ST):   -0.376046
Local:          +32.127170
--------------------------
Free energy:   -619.818462
Extrapolated:  -619.630439

Fermi level: -6.27666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.46545    0.19300
  0   298     -6.34570    0.14801
  0   299     -6.20923    0.07501
  0   300     -5.24688    0.00001

  1   297     -6.52385    0.40984
  1   298     -6.40631    0.34900
  1   299     -6.21133    0.15211
  1   300     -5.20754    0.00001



Forces in eV/Ang:
  0 O    -0.00000    0.00038    1.97574
  1 Ti   -0.00000    0.00058   -3.04525
  2 Ti    0.00000   -0.00114    3.27608
  3 O    -2.35618   -0.00016   -1.02488
  4 O     2.35618   -0.00016   -1.02488
  5 O     0.00000   -0.00607    0.72617
  6 O    -0.00000    0.00413   -1.93674
  7 Ti    0.00000   -0.00181    2.37121
  8 Ti   -0.00000    0.09098   -0.46196
  9 O    -0.69588    0.00975   -0.06475
 10 O     0.69588    0.00975   -0.06475
 11 O    -0.00000    0.02146   -1.18052
 12 O     0.00000   -0.02713    0.32156
 13 Ti    0.00000   -0.00089   -0.55187
 14 Ti    0.00000   -0.06852   -0.58693
 15 O     0.02812    0.01741    0.09937
 16 O    -0.02812    0.01741    0.09937
 17 O    -0.00000    0.05516    0.91525
 18 O    -0.00000    0.12898    0.79758
 19 Ti    0.00000   -0.08663   -0.70375
 20 Ti    0.00000   -1.18422   -1.55030
 21 O    -0.28179    0.08265    0.22124
 22 O     0.28179    0.08265    0.22124
 23 O    -0.00000    0.30112    0.23161
 24 O    -0.00000    0.00094    1.97343
 25 Ti    0.00000   -0.00065   -3.03235
 26 Ti    0.00000   -0.00003    3.27369
 27 O    -2.35572    0.00074   -1.02444
 28 O     2.35572    0.00074   -1.02444
 29 O    -0.00000    0.00554    0.71595
 30 O    -0.00000    0.00285   -1.93393
 31 Ti   -0.00000    0.00698    2.38391
 32 Ti    0.00000   -0.03603   -0.48167
 33 O    -0.73242    0.00716   -0.04093
 34 O     0.73242    0.00716   -0.04093
 35 O    -0.00000    0.02554   -1.16730
 36 O     0.00000   -0.01514    0.39583
 37 Ti   -0.00000    0.04521   -0.59241
 38 Ti   -0.00000    0.03441   -0.61252
 39 O     0.01920   -0.00834    0.08949
 40 O    -0.01920   -0.00834    0.08949
 41 O     0.00000   -0.02631    0.70979
 42 O     0.00000   -0.03540    0.87241
 43 Ti    0.00000   -0.40334   -1.02817
 44 Ti    0.00000   -0.95225   -0.74410
 45 O    -0.20048    1.06591   -0.03240
 46 O     0.20048    1.06591   -0.03240
 47 O     0.00000   -0.02185    0.61898
 48 O    -0.00000    0.00025    1.97630
 49 Ti    0.00000   -0.00154   -3.03523
 50 Ti   -0.00000    0.00176    3.27523
 51 O    -2.35572   -0.00046   -1.02434
 52 O     2.35572   -0.00046   -1.02434
 53 O    -0.00000    0.01401    0.72925
 54 O     0.00000   -0.00097   -1.93589
 55 Ti    0.00000   -0.00036    2.38589
 56 Ti    0.00000   -0.05328   -0.52296
 57 O    -0.73483    0.02383   -0.03255
 58 O     0.73483    0.02383   -0.03255
 59 O    -0.00000    0.04167   -1.20117
 60 O    -0.00000    0.04576    0.30735
 61 Ti    0.00000   -0.00585   -0.58651
 62 Ti   -0.00000    0.04011   -0.59725
 63 O     0.02868    0.00561    0.09360
 64 O    -0.02868    0.00561    0.09360
 65 O     0.00000   -0.04716    0.93591
 66 O     0.00000   -0.14732    0.79668
 67 Ti   -0.00000    0.60630   -0.88005
 68 Ti   -0.00000    1.11838   -1.09941
 69 O    -0.75389   -1.39972    0.79864
 70 O     0.75389   -1.39972    0.79864
 71 O     0.00000   -0.28902    0.07759
 72 O    -0.00000    0.66660   -0.17353
 73 N     0.00000   -1.68229    0.53310
 74 O    -0.00000    0.77764    0.81839
 75 N    -0.00000    1.61665   -1.03432

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.462430   25.487226    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.636735   24.338447    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.335155   24.257328    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.258685   23.679511    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:43:51  -2.30   +inf  -619.837581    4      1      
iter:   2  02:45:38  -2.71  -2.85  -619.711937    4      1      
iter:   3  02:47:25  -3.23  -2.63  -619.734947    3      1      
iter:   4  02:49:13  -3.63  -3.25  -619.713638    2      1      
iter:   5  02:51:00  -3.46  -3.46  -619.693572    3      1      
iter:   6  02:52:47  -3.94  -3.30  -619.688170    3      1      
iter:   7  02:54:33  -4.05  -3.39  -619.725140    3      1      
iter:   8  02:56:20  -4.10  -3.39  -619.700810    3      1      
iter:   9  02:58:07  -4.51  -3.96  -619.701394    2      1      
iter:  10  02:59:54  -4.87  -4.10  -619.703375    2      1      
iter:  11  03:01:40  -5.33  -4.27  -619.703130    2      1      
iter:  12  03:03:26  -5.53  -4.35  -619.702702    2      1      
iter:  13  03:05:13  -5.66  -4.54  -619.702619    2      1      
iter:  14  03:06:59  -6.22  -4.60  -619.702830    2      1      
iter:  15  03:08:47  -6.49  -4.64  -619.702218    2      1      
iter:  16  03:10:34  -6.20  -4.68  -619.703018    2      1      
iter:  17  03:12:21  -6.84  -4.91  -619.702929    2      1      
iter:  18  03:14:13  -6.98  -5.03  -619.702845    2      1      
iter:  19  03:16:00  -7.11  -5.22  -619.702746    2      1      
iter:  20  03:17:48  -7.54  -5.39  -619.702782    2      1      

Converged after 20 iterations.

Dipole moment: (-53.281895, -47.050858, 0.578905) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +664.793647
Potential:     -823.098799
External:        +0.000000
XC:            -493.340667
Entropy (-ST):   -0.366962
Local:          +32.126517
--------------------------
Free energy:   -619.886263
Extrapolated:  -619.702782

Fermi level: -6.20603

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.39576    0.19324
  0   298     -6.27886    0.14988
  0   299     -6.13458    0.07302
  0   300     -5.18167    0.00001

  1   297     -6.45398    0.41009
  1   298     -6.33895    0.35142
  1   299     -6.13621    0.14765
  1   300     -5.14192    0.00001



Forces in eV/Ang:
  0 O    -0.00000    0.00039    1.97540
  1 Ti   -0.00000    0.00056   -3.04598
  2 Ti    0.00000   -0.00115    3.27777
  3 O    -2.35708   -0.00016   -1.02548
  4 O     2.35708   -0.00016   -1.02548
  5 O     0.00000   -0.00608    0.72717
  6 O    -0.00000    0.00416   -1.93613
  7 Ti    0.00000   -0.00195    2.37104
  8 Ti   -0.00000    0.09087   -0.47013
  9 O    -0.69729    0.00979   -0.06412
 10 O     0.69729    0.00979   -0.06412
 11 O    -0.00000    0.02155   -1.17685
 12 O     0.00000   -0.02890    0.33193
 13 Ti    0.00000   -0.00497   -0.56890
 14 Ti    0.00000   -0.06868   -0.60907
 15 O     0.02722    0.01844    0.10364
 16 O    -0.02722    0.01844    0.10364
 17 O    -0.00000    0.05479    0.94297
 18 O    -0.00000    0.13023    0.82055
 19 Ti    0.00000   -0.09598   -0.73090
 20 Ti    0.00000   -1.19012   -1.61731
 21 O    -0.28220    0.09357    0.23605
 22 O     0.28220    0.09357    0.23605
 23 O    -0.00000    0.29973    0.25163
 24 O    -0.00000    0.00093    1.97306
 25 Ti    0.00000   -0.00062   -3.03312
 26 Ti    0.00000   -0.00002    3.27534
 27 O    -2.35663    0.00075   -1.02506
 28 O     2.35663    0.00075   -1.02506
 29 O    -0.00000    0.00552    0.71693
 30 O    -0.00000    0.00284   -1.93328
 31 Ti   -0.00000    0.00687    2.38357
 32 Ti    0.00000   -0.03602   -0.48965
 33 O    -0.73381    0.00712   -0.04030
 34 O     0.73381    0.00712   -0.04030
 35 O    -0.00000    0.02550   -1.16364
 36 O     0.00000   -0.01568    0.40515
 37 Ti   -0.00000    0.05651   -0.60606
 38 Ti   -0.00000    0.03604   -0.63272
 39 O     0.01819   -0.00958    0.09341
 40 O    -0.01819   -0.00958    0.09341
 41 O     0.00000   -0.02867    0.71241
 42 O     0.00000   -0.03924    0.89368
 43 Ti    0.00000   -0.39559   -1.05403
 44 Ti    0.00000   -0.86606   -0.88409
 45 O    -0.19611    1.04620   -0.02083
 46 O     0.19611    1.04620   -0.02083
 47 O     0.00000   -0.02964    0.63170
 48 O    -0.00000    0.00025    1.97597
 49 Ti    0.00000   -0.00155   -3.03596
 50 Ti   -0.00000    0.00177    3.27692
 51 O    -2.35664   -0.00047   -1.02495
 52 O     2.35664   -0.00047   -1.02495
 53 O    -0.00000    0.01403    0.73017
 54 O     0.00000   -0.00099   -1.93528
 55 Ti    0.00000   -0.00013    2.38564
 56 Ti    0.00000   -0.05324   -0.53082
 57 O    -0.73624    0.02384   -0.03192
 58 O     0.73624    0.02384   -0.03192
 59 O    -0.00000    0.04183   -1.19785
 60 O    -0.00000    0.04815    0.31685
 61 Ti    0.00000   -0.01083   -0.59602
 62 Ti   -0.00000    0.03902   -0.61624
 63 O     0.02672    0.00556    0.09719
 64 O    -0.02672    0.00556    0.09719
 65 O     0.00000   -0.04452    0.95045
 66 O     0.00000   -0.14533    0.81654
 67 Ti   -0.00000    0.60896   -0.90662
 68 Ti   -0.00000    1.09068   -1.11896
 69 O    -0.73924   -1.38272    0.80166
 70 O     0.73924   -1.38272    0.80166
 71 O     0.00000   -0.27936    0.09172
 72 O    -0.00000    0.69470   -0.10912
 73 N     0.00000   -1.55062    0.40099
 74 O    -0.00000    0.79662    0.80915
 75 N    -0.00000    1.43202   -0.85308

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                                  
          OTi   NN  TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   O           
          O         Ti            
          OTi  Ti   O 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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.461017   25.505794    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.616574   24.357818    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.341436   24.246574    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.269277   23.661678    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:41:25  -2.31   +inf  -619.834517    4      1      
iter:   2  03:43:12  -2.85  -3.02  -619.743309    3      1      
iter:   3  03:45:00  -3.34  -2.79  -619.778192    3      1      
iter:   4  03:46:46  -3.75  -3.44  -619.770814    2      1      
iter:   5  03:48:32  -3.59  -3.54  -619.756603    3      1      
iter:   6  03:50:19  -4.19  -3.58  -619.763589    3      1      
iter:   7  03:52:06  -4.44  -3.83  -619.770425    2      1      
iter:   8  03:53:53  -4.13  -3.72  -619.762259    2      1      
iter:   9  03:55:40  -4.77  -4.21  -619.762960    2      1      
iter:  10  03:57:27  -5.10  -4.34  -619.762977    2      1      
iter:  11  03:59:14  -5.43  -4.38  -619.763020    2      1      
iter:  12  04:01:01  -5.55  -4.52  -619.762395    2      1      
iter:  13  04:02:58  -5.98  -4.62  -619.762797    2      1      
iter:  14  04:04:49  -6.07  -4.78  -619.762895    2      1      
iter:  15  04:06:36  -6.41  -4.80  -619.762963    2      1      
iter:  16  04:08:23  -6.32  -4.83  -619.762749    2      1      
iter:  17  04:10:11  -6.72  -5.11  -619.762855    2      1      
iter:  18  04:11:58  -6.71  -5.26  -619.762862    2      1      
iter:  19  04:13:45  -7.17  -5.33  -619.762976    2      1      
iter:  20  04:15:33  -7.16  -5.34  -619.762839    2      1      
iter:  21  04:17:21  -7.61  -5.50  -619.762859    2      1      

Converged after 21 iterations.

Dipole moment: (-53.282026, -47.097545, 0.642778) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +665.172217
Potential:     -823.551260
External:        +0.000000
XC:            -493.330650
Entropy (-ST):   -0.360824
Local:          +32.127245
--------------------------
Free energy:   -619.943271
Extrapolated:  -619.762859

Fermi level: -6.14650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.33695    0.19342
  0   298     -6.22234    0.15133
  0   299     -6.07245    0.07176
  0   300     -5.12126    0.00001

  1   297     -6.39503    0.41027
  1   298     -6.28193    0.35326
  1   299     -6.07371    0.14474
  1   300     -5.08104    0.00001



Forces in eV/Ang:
  0 O    -0.00000    0.00038    1.97482
  1 Ti   -0.00000    0.00055   -3.04626
  2 Ti    0.00000   -0.00114    3.27944
  3 O    -2.35781   -0.00016   -1.02600
  4 O     2.35781   -0.00016   -1.02600
  5 O     0.00000   -0.00608    0.72817
  6 O    -0.00000    0.00419   -1.93570
  7 Ti    0.00000   -0.00203    2.37061
  8 Ti   -0.00000    0.09088   -0.47625
  9 O    -0.69827    0.00984   -0.06366
 10 O     0.69827    0.00984   -0.06366
 11 O    -0.00000    0.02165   -1.17401
 12 O     0.00000   -0.03035    0.33965
 13 Ti    0.00000   -0.00903   -0.58248
 14 Ti    0.00000   -0.06870   -0.62690
 15 O     0.02644    0.01951    0.10673
 16 O    -0.02644    0.01951    0.10673
 17 O    -0.00000    0.05465    0.96552
 18 O    -0.00000    0.13139    0.83834
 19 Ti    0.00000   -0.10471   -0.75250
 20 Ti    0.00000   -1.19530   -1.67540
 21 O    -0.28231    0.10397    0.24811
 22 O     0.28231    0.10397    0.24811
 23 O    -0.00000    0.29806    0.26709
 24 O    -0.00000    0.00093    1.97244
 25 Ti    0.00000   -0.00055   -3.03337
 26 Ti    0.00000   -0.00003    3.27699
 27 O    -2.35736    0.00076   -1.02556
 28 O     2.35736    0.00076   -1.02556
 29 O    -0.00000    0.00551    0.71783
 30 O    -0.00000    0.00284   -1.93281
 31 Ti   -0.00000    0.00688    2.38308
 32 Ti    0.00000   -0.03602   -0.49536
 33 O    -0.73478    0.00707   -0.03982
 34 O     0.73478    0.00707   -0.03982
 35 O    -0.00000    0.02545   -1.16085
 36 O     0.00000   -0.01626    0.41171
 37 Ti   -0.00000    0.06710   -0.61646
 38 Ti   -0.00000    0.03766   -0.64824
 39 O     0.01723   -0.01075    0.09622
 40 O    -0.01723   -0.01075    0.09622
 41 O     0.00000   -0.03085    0.71223
 42 O     0.00000   -0.04297    0.90938
 43 Ti    0.00000   -0.38760   -1.07295
 44 Ti    0.00000   -0.77052   -1.01980
 45 O    -0.19019    1.02593   -0.01360
 46 O     0.19019    1.02593   -0.01360
 47 O     0.00000   -0.03685    0.64043
 48 O    -0.00000    0.00026    1.97537
 49 Ti    0.00000   -0.00161   -3.03620
 50 Ti   -0.00000    0.00177    3.27858
 51 O    -2.35736   -0.00048   -1.02545
 52 O     2.35736   -0.00048   -1.02545
 53 O    -0.00000    0.01404    0.73107
 54 O     0.00000   -0.00101   -1.93485
 55 Ti    0.00000   -0.00006    2.38523
 56 Ti    0.00000   -0.05329   -0.53663
 57 O    -0.73722    0.02384   -0.03143
 58 O     0.73722    0.02384   -0.03143
 59 O    -0.00000    0.04197   -1.19534
 60 O    -0.00000    0.05023    0.32385
 61 Ti    0.00000   -0.01535   -0.60239
 62 Ti   -0.00000    0.03770   -0.63044
 63 O     0.02498    0.00549    0.09965
 64 O    -0.02498    0.00549    0.09965
 65 O     0.00000   -0.04213    0.96061
 66 O     0.00000   -0.14309    0.83122
 67 Ti   -0.00000    0.61031   -0.92724
 68 Ti   -0.00000    1.06143   -1.13410
 69 O    -0.72550   -1.36495    0.80155
 70 O     0.72550   -1.36495    0.80155
 71 O     0.00000   -0.27007    0.10281
 72 O    -0.00000    0.67611   -0.14657
 73 N     0.00000   -1.42001    0.38519
 74 O    -0.00000    0.74296    0.70785
 75 N    -0.00000    1.30083   -0.59568

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                                  
          OTi   NN  Ti            
            O   O Ti  O           
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   O           
          O         Ti            
          OTi  Ti   O 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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.461289   25.523318    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.594527   24.383137    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.350679   24.232753    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.280086   23.644076    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:32:41  -2.21   +inf  -620.088745    4      1      
iter:   2  04:34:28  -2.62  -2.71  -619.823000    3      1      
iter:   3  04:36:15  -3.17  -2.65  -619.885750    3      1      
iter:   4  04:38:02  -3.47  -3.07  -619.807951    3      1      
iter:   5  04:39:48  -3.70  -3.21  -619.863292    3      1      
iter:   6  04:41:34  -3.47  -3.15  -619.797173    3      1      
iter:   7  04:43:21  -3.90  -3.20  -619.842042    3      1      
iter:   8  04:45:17  -3.48  -3.34  -619.806238    2      1      
iter:   9  04:47:03  -4.04  -3.43  -619.816514    3      1      
iter:  10  04:48:49  -4.36  -3.95  -619.817493    2      1      
iter:  11  04:50:36  -4.79  -4.15  -619.818239    2      1      
iter:  12  04:52:23  -5.06  -4.28  -619.817028    2      1      
iter:  13  04:54:10  -5.49  -4.35  -619.817124    2      1      
iter:  14  04:55:56  -5.86  -4.43  -619.817419    2      1      
iter:  15  04:57:45  -5.97  -4.51  -619.817616    2      1      
iter:  16  04:59:32  -6.33  -4.64  -619.817790    2      1      
iter:  17  05:01:20  -6.37  -4.68  -619.817336    1      1      
iter:  18  05:03:08  -6.73  -5.23  -619.817360    1      1      
iter:  19  05:04:56  -6.93  -5.29  -619.817356    2      1      
iter:  20  05:06:44  -7.23  -5.32  -619.817440    2      1      
iter:  21  05:08:32  -7.46  -5.37  -619.817397    2      1      

Converged after 21 iterations.

Dipole moment: (-53.282168, -47.161932, 0.730701) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +666.374574
Potential:     -824.639913
External:        +0.000000
XC:            -493.501294
Entropy (-ST):   -0.355114
Local:          +32.126793
--------------------------
Free energy:   -619.994954
Extrapolated:  -619.817397

Fermi level: -6.06444

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.25594    0.19368
  0   298     -6.14366    0.15296
  0   299     -5.98787    0.07053
  0   300     -5.03701    0.00001

  1   297     -6.31385    0.41055
  1   298     -6.20276    0.35534
  1   299     -5.98871    0.14188
  1   300     -4.99620    0.00001



Forces in eV/Ang:
  0 O    -0.00000    0.00038    1.97430
  1 Ti   -0.00000    0.00053   -3.04651
  2 Ti    0.00000   -0.00114    3.28224
  3 O    -2.35886   -0.00016   -1.02625
  4 O     2.35886   -0.00016   -1.02625
  5 O     0.00000   -0.00609    0.72925
  6 O    -0.00000    0.00423   -1.93526
  7 Ti    0.00000   -0.00211    2.37023
  8 Ti   -0.00000    0.09081   -0.48325
  9 O    -0.69941    0.00989   -0.06294
 10 O     0.69941    0.00989   -0.06294
 11 O    -0.00000    0.02172   -1.17052
 12 O     0.00000   -0.03208    0.34849
 13 Ti    0.00000   -0.01307   -0.59737
 14 Ti    0.00000   -0.06882   -0.64769
 15 O     0.02536    0.02066    0.11049
 16 O    -0.02536    0.02066    0.11049
 17 O    -0.00000    0.05390    0.98940
 18 O    -0.00000    0.13202    0.85941
 19 Ti    0.00000   -0.11455   -0.77941
 20 Ti    0.00000   -1.19405   -1.73530
 21 O    -0.28218    0.11533    0.26493
 22 O     0.28218    0.11533    0.26493
 23 O    -0.00000    0.29376    0.29003
 24 O    -0.00000    0.00093    1.97189
 25 Ti    0.00000   -0.00047   -3.03361
 26 Ti    0.00000   -0.00003    3.27976
 27 O    -2.35841    0.00076   -1.02581
 28 O     2.35841    0.00076   -1.02581
 29 O    -0.00000    0.00549    0.71883
 30 O    -0.00000    0.00283   -1.93233
 31 Ti   -0.00000    0.00681    2.38254
 32 Ti    0.00000   -0.03603   -0.50195
 33 O    -0.73589    0.00701   -0.03913
 34 O     0.73589    0.00701   -0.03913
 35 O    -0.00000    0.02539   -1.15750
 36 O     0.00000   -0.01687    0.41901
 37 Ti   -0.00000    0.07886   -0.62748
 38 Ti   -0.00000    0.03947   -0.66617
 39 O     0.01592   -0.01222    0.09953
 40 O    -0.01592   -0.01222    0.09953
 41 O     0.00000   -0.03333    0.71081
 42 O     0.00000   -0.04701    0.92792
 43 Ti    0.00000   -0.37603   -1.09558
 44 Ti    0.00000   -0.67276   -1.14644
 45 O    -0.18360    1.00323   -0.00295
 46 O     0.18360    1.00323   -0.00295
 47 O     0.00000   -0.04482    0.65112
 48 O    -0.00000    0.00026    1.97484
 49 Ti    0.00000   -0.00166   -3.03642
 50 Ti   -0.00000    0.00177    3.28138
 51 O    -2.35842   -0.00048   -1.02570
 52 O     2.35842   -0.00048   -1.02570
 53 O    -0.00000    0.01406    0.73208
 54 O     0.00000   -0.00103   -1.93442
 55 Ti   -0.00000    0.00008    2.38477
 56 Ti    0.00000   -0.05327   -0.54335
 57 O    -0.73835    0.02386   -0.03073
 58 O     0.73835    0.02386   -0.03073
 59 O    -0.00000    0.04215   -1.19223
 60 O    -0.00000    0.05259    0.33193
 61 Ti    0.00000   -0.02086   -0.60948
 62 Ti   -0.00000    0.03633   -0.64715
 63 O     0.02283    0.00561    0.10261
 64 O    -0.02283    0.00561    0.10261
 65 O     0.00000   -0.03909    0.97241
 66 O     0.00000   -0.14019    0.84882
 67 Ti   -0.00000    0.60965   -0.95193
 68 Ti   -0.00000    1.02632   -1.15117
 69 O    -0.70782   -1.34249    0.80122
 70 O     0.70782   -1.34249    0.80122
 71 O     0.00000   -0.25774    0.11944
 72 O    -0.00000    0.56486    0.46083
 73 N     0.00000   -1.27216   -0.35480
 74 O    -0.00000    0.77180    0.60770
 75 N    -0.00000    1.15751   -0.24844

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                                  
          OTi   NN  Ti            
            O   O Ti  O           
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   O           
          O         Ti            
          OTi  Ti   O 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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.461928   25.552090    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.570229   24.402040    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.366779   24.214535    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.289832   23.629728    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:44:07  -2.08   +inf  -619.942490    4      1      
iter:   2  05:45:53  -2.40  -2.52  -620.356385    3      1      
iter:   3  05:47:39  -3.19  -2.61  -620.022787    3      1      
iter:   4  05:49:27  -2.92  -2.82  -619.885251    3      1      
iter:   5  05:51:14  -3.63  -2.59  -619.837342    4      1      
iter:   6  05:53:02  -3.70  -2.99  -619.922111    3      1      
iter:   7  05:54:49  -3.61  -3.09  -619.833458    3      1      
iter:   8  05:56:36  -3.90  -3.00  -619.881292    2      1      
iter:   9  05:58:23  -4.09  -3.45  -619.862897    3      1      
iter:  10  06:00:11  -4.33  -3.83  -619.865381    3      1      
iter:  11  06:01:58  -4.54  -3.90  -619.860952    2      1      
iter:  12  06:03:45  -5.10  -4.19  -619.861173    2      1      
iter:  13  06:05:32  -5.38  -4.23  -619.860260    2      1      
iter:  14  06:07:19  -5.95  -4.39  -619.861202    2      1      
iter:  15  06:09:06  -5.90  -4.44  -619.860527    2      1      
iter:  16  06:10:53  -6.29  -4.72  -619.860616    2      1      
iter:  17  06:12:41  -6.39  -4.79  -619.860547    2      1      
iter:  18  06:14:28  -6.74  -4.91  -619.860652    2      1      
iter:  19  06:16:15  -7.02  -5.11  -619.860588    2      1      
iter:  20  06:18:01  -7.26  -5.16  -619.860757    2      1      
iter:  21  06:19:48  -7.63  -5.27  -619.860689    2      1      

Converged after 21 iterations.

Dipole moment: (-53.282158, -47.189329, 0.749557) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +665.110401
Potential:     -823.781393
External:        +0.000000
XC:            -493.138968
Entropy (-ST):   -0.354360
Local:          +32.126450
--------------------------
Free energy:   -620.037869
Extrapolated:  -619.860689

Fermi level: -6.04700

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.23853    0.19369
  0   298     -6.12586    0.15278
  0   299     -5.97036    0.07050
  0   300     -4.99709    0.00001

  1   297     -6.29643    0.41055
  1   298     -6.18500    0.35511
  1   299     -5.97115    0.14176
  1   300     -4.98206    0.00001



Forces in eV/Ang:
  0 O    -0.00000    0.00035    1.97380
  1 Ti   -0.00000    0.00051   -3.04589
  2 Ti    0.00000   -0.00114    3.28291
  3 O    -2.35917   -0.00016   -1.02642
  4 O     2.35917   -0.00016   -1.02642
  5 O     0.00000   -0.00611    0.72909
  6 O    -0.00000    0.00422   -1.93524
  7 Ti    0.00000   -0.00215    2.37080
  8 Ti   -0.00000    0.09090   -0.48159
  9 O    -0.69915    0.00991   -0.06286
 10 O     0.69915    0.00991   -0.06286
 11 O    -0.00000    0.02172   -1.17030
 12 O     0.00000   -0.03240    0.34765
 13 Ti    0.00000   -0.01658   -0.59598
 14 Ti    0.00000   -0.06843   -0.64735
 15 O     0.02553    0.02172    0.11048
 16 O    -0.02553    0.02172    0.11048
 17 O    -0.00000    0.05426    0.99374
 18 O    -0.00000    0.13277    0.86003
 19 Ti    0.00000   -0.11848   -0.77882
 20 Ti    0.00000   -1.19472   -1.75883
 21 O    -0.28394    0.12400    0.27325
 22 O     0.28394    0.12400    0.27325
 23 O    -0.00000    0.29061    0.29130
 24 O    -0.00000    0.00092    1.97135
 25 Ti    0.00000   -0.00039   -3.03291
 26 Ti    0.00000   -0.00003    3.28042
 27 O    -2.35874    0.00076   -1.02598
 28 O     2.35874    0.00076   -1.02598
 29 O    -0.00000    0.00549    0.71840
 30 O    -0.00000    0.00283   -1.93231
 31 Ti   -0.00000    0.00691    2.38319
 32 Ti    0.00000   -0.03604   -0.49939
 33 O    -0.73561    0.00692   -0.03905
 34 O     0.73561    0.00692   -0.03905
 35 O    -0.00000    0.02533   -1.15753
 36 O     0.00000   -0.01753    0.41605
 37 Ti   -0.00000    0.08622   -0.62383
 38 Ti   -0.00000    0.04051   -0.66303
 39 O     0.01556   -0.01314    0.09963
 40 O    -0.01556   -0.01314    0.09963
 41 O     0.00000   -0.03530    0.70217
 42 O     0.00000   -0.04991    0.92635
 43 Ti    0.00000   -0.37081   -1.09110
 44 Ti    0.00000   -0.57826   -1.24704
 45 O    -0.17928    0.98392    0.00268
 46 O     0.17928    0.98392    0.00268
 47 O     0.00000   -0.04991    0.64957
 48 O    -0.00000    0.00029    1.97434
 49 Ti    0.00000   -0.00173   -3.03571
 50 Ti   -0.00000    0.00177    3.28203
 51 O    -2.35875   -0.00048   -1.02588
 52 O     2.35875   -0.00048   -1.02588
 53 O    -0.00000    0.01409    0.73187
 54 O     0.00000   -0.00102   -1.93439
 55 Ti    0.00000    0.00001    2.38546
 56 Ti    0.00000   -0.05336   -0.54155
 57 O    -0.73806    0.02394   -0.03065
 58 O     0.73806    0.02394   -0.03065
 59 O    -0.00000    0.04222   -1.19220
 60 O    -0.00000    0.05372    0.33056
 61 Ti    0.00000   -0.02349   -0.60270
 62 Ti   -0.00000    0.03468   -0.64314
 63 O     0.02201    0.00558    0.10233
 64 O    -0.02201    0.00558    0.10233
 65 O     0.00000   -0.03731    0.96746
 66 O     0.00000   -0.13749    0.84642
 67 Ti   -0.00000    0.60850   -0.95265
 68 Ti   -0.00000    0.99843   -1.14648
 69 O    -0.69470   -1.32279    0.79575
 70 O     0.69470   -1.32279    0.79575
 71 O     0.00000   -0.25009    0.12295
 72 O    -0.00000    0.55602   -0.46993
 73 N     0.00000   -1.09141    0.56258
 74 O    -0.00000    0.52579    0.50202
 75 N    -0.00000    1.07939    0.02988

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                                  
          OTi   NN  Ti            
                O Ti  O           
        OTi O O     O             
          O                       
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   O           
          O         Ti            
          OTi  Ti   O 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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.466275   25.564286    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.545991   24.433860    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.386411   24.197442    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.299589   23.622156    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:34:14  -2.04   +inf  -620.477642    3      1      
iter:   2  06:36:00  -2.46  -2.58  -619.946507    3      1      
iter:   3  06:37:47  -2.97  -2.87  -619.982585    3      1      
iter:   4  06:39:35  -2.90  -3.04  -619.980271    5      1      
iter:   5  06:41:22  -3.27  -2.47  -619.922641    4      1      
iter:   6  06:43:08  -3.16  -3.23  -619.946894    3      1      
iter:   7  06:44:54  -3.50  -3.11  -619.895081    3      1      
iter:   8  06:46:40  -4.03  -3.50  -619.889010    3      1      
iter:   9  06:48:26  -3.93  -3.47  -619.881935    3      1      
iter:  10  06:50:13  -3.87  -3.45  -619.898386    3      1      
iter:  11  06:52:00  -4.48  -3.83  -619.893000    2      1      
iter:  12  06:53:47  -4.76  -3.98  -619.892934    2      1      
iter:  13  06:55:34  -4.92  -4.13  -619.893404    2      1      
iter:  14  06:57:20  -5.22  -4.23  -619.893701    2      1      
iter:  15  06:59:06  -5.37  -4.35  -619.894010    2      1      
iter:  16  07:00:52  -5.75  -4.48  -619.893082    2      1      
iter:  17  07:02:39  -5.93  -4.56  -619.894570    2      1      
iter:  18  07:04:26  -6.21  -4.57  -619.893641    2      1      
iter:  19  07:06:13  -6.58  -4.84  -619.893650    2      1      
iter:  20  07:08:00  -6.33  -4.91  -619.893834    2      1      
iter:  21  07:09:46  -6.73  -5.21  -619.893826    2      1      
iter:  22  07:11:34  -6.96  -5.26  -619.893744    2      1      
iter:  23  07:13:21  -7.11  -5.34  -619.893802    2      1      
iter:  24  07:15:08  -7.44  -5.34  -619.893721    2      1      

Converged after 24 iterations.

Dipole moment: (-53.282182, -47.278222, 0.864675) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +667.421911
Potential:     -825.704961
External:        +0.000000
XC:            -493.554915
Entropy (-ST):   -0.350558
Local:          +32.119523
--------------------------
Free energy:   -620.068999
Extrapolated:  -619.893721

Fermi level: -5.93982

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.13246    0.19397
  0   298     -6.02104    0.15391
  0   299     -5.86129    0.06960
  0   300     -4.91673    0.00001

  1   297     -6.19022    0.41086
  1   298     -6.07997    0.35664
  1   299     -5.86176    0.13964
  1   300     -4.91092    0.00002



Forces in eV/Ang:
  0 O    -0.00000    0.00035    1.97191
  1 Ti   -0.00000    0.00051   -3.04629
  2 Ti    0.00000   -0.00113    3.28622
  3 O    -2.35975   -0.00016   -1.02737
  4 O     2.35975   -0.00016   -1.02737
  5 O     0.00000   -0.00613    0.72878
  6 O    -0.00000    0.00424   -1.93588
  7 Ti    0.00000   -0.00224    2.37063
  8 Ti   -0.00000    0.09097   -0.48624
  9 O    -0.69985    0.00994   -0.06277
 10 O     0.69985    0.00994   -0.06277
 11 O    -0.00000    0.02174   -1.16841
 12 O     0.00000   -0.03410    0.35284
 13 Ti    0.00000   -0.01905   -0.60778
 14 Ti    0.00000   -0.06779   -0.66518
 15 O     0.02426    0.02243    0.11310
 16 O    -0.02426    0.02243    0.11310
 17 O    -0.00000    0.05248    1.01047
 18 O    -0.00000    0.13136    0.87819
 19 Ti    0.00000   -0.12747   -0.81096
 20 Ti    0.00000   -1.17347   -1.80771
 21 O    -0.28069    0.13246    0.29055
 22 O     0.28069    0.13246    0.29055
 23 O    -0.00000    0.28079    0.32182
 24 O    -0.00000    0.00092    1.96942
 25 Ti    0.00000   -0.00029   -3.03326
 26 Ti    0.00000   -0.00003    3.28372
 27 O    -2.35932    0.00077   -1.02694
 28 O     2.35932    0.00077   -1.02694
 29 O    -0.00000    0.00549    0.71794
 30 O    -0.00000    0.00283   -1.93292
 31 Ti   -0.00000    0.00699    2.38302
 32 Ti    0.00000   -0.03603   -0.50337
 33 O    -0.73629    0.00685   -0.03894
 34 O     0.73629    0.00685   -0.03894
 35 O    -0.00000    0.02529   -1.15581
 36 O     0.00000   -0.01789    0.41966
 37 Ti   -0.00000    0.09690   -0.63050
 38 Ti   -0.00000    0.04174   -0.67735
 39 O     0.01377   -0.01443    0.10178
 40 O    -0.01377   -0.01443    0.10178
 41 O     0.00000   -0.03680    0.69678
 42 O     0.00000   -0.05281    0.94117
 43 Ti    0.00000   -0.35393   -1.11644
 44 Ti    0.00000   -0.51753   -1.30130
 45 O    -0.16960    0.95820    0.01068
 46 O     0.16960    0.95820    0.01068
 47 O     0.00000   -0.05526    0.66006
 48 O    -0.00000    0.00029    1.97244
 49 Ti    0.00000   -0.00183   -3.03605
 50 Ti   -0.00000    0.00176    3.28535
 51 O    -2.35933   -0.00048   -1.02683
 52 O     2.35933   -0.00048   -1.02683
 53 O    -0.00000    0.01412    0.73152
 54 O     0.00000   -0.00104   -1.93504
 55 Ti   -0.00000    0.00002    2.38538
 56 Ti    0.00000   -0.05348   -0.54603
 57 O    -0.73875    0.02400   -0.03053
 58 O     0.73875    0.02400   -0.03053
 59 O    -0.00000    0.04238   -1.19056
 60 O    -0.00000    0.05580    0.33541
 61 Ti    0.00000   -0.03010   -0.60735
 62 Ti   -0.00000    0.03310   -0.65821
 63 O     0.01979    0.00598    0.10423
 64 O    -0.01979    0.00598    0.10423
 65 O     0.00000   -0.03434    0.97652
 66 O     0.00000   -0.13382    0.86210
 67 Ti   -0.00000    0.60096   -0.97879
 68 Ti   -0.00000    0.95730   -1.16545
 69 O    -0.67656   -1.29663    0.78949
 70 O     0.67656   -1.29663    0.78949
 71 O     0.00000   -0.23479    0.14456
 72 O    -0.00000    0.26973    1.34578
 73 N     0.00000   -0.77200   -1.19058
 74 O    -0.00000    0.32331    0.38717
 75 N    -0.00000    1.17776    0.14619

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                                  
          O     NN  Ti            
           Ti   O Ti  O           
        OTi O O     O             
          O                       
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   O           
          O       O Ti            
          OTi  Ti   O 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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.470147   25.590985    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.526846   24.452127    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.409288   24.177917    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.308918   23.621101    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:24:36  -2.11   +inf  -619.999994    4      1      
iter:   2  07:26:23  -2.40  -2.53  -620.408396    3      1      
iter:   3  07:28:10  -3.16  -2.62  -620.081684    3      1      
iter:   4  07:29:57  -2.89  -2.83  -619.961560    3      1      
iter:   5  07:31:44  -3.58  -2.57  -619.905339    4      1      
iter:   6  07:33:31  -3.59  -3.10  -620.015204    3      1      
iter:   7  07:35:18  -3.61  -2.99  -619.901747    3      1      
iter:   8  07:37:05  -3.93  -3.12  -619.929436    3      1      
iter:   9  07:38:52  -4.47  -3.84  -619.927688    2      1      
iter:  10  07:40:38  -4.44  -3.92  -619.931204    2      1      
iter:  11  07:42:26  -4.68  -3.94  -619.924802    3      1      
iter:  12  07:44:14  -5.29  -4.14  -619.927177    2      1      
iter:  13  07:46:00  -5.56  -4.28  -619.926958    2      1      
iter:  14  07:47:47  -5.80  -4.33  -619.927016    2      1      
iter:  15  07:49:34  -5.64  -4.57  -619.926877    2      1      
iter:  16  07:51:21  -6.40  -4.64  -619.926925    2      1      
iter:  17  07:53:09  -6.65  -4.78  -619.926722    2      1      
iter:  18  07:54:55  -6.96  -4.96  -619.927048    2      1      
iter:  19  07:56:43  -7.18  -5.06  -619.926795    2      1      
iter:  20  07:58:30  -6.92  -5.13  -619.926896    2      1      
iter:  21  08:00:16  -7.57  -5.21  -619.926906    2      1      

Converged after 21 iterations.

Dipole moment: (-53.282080, -47.292798, 0.867544) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +666.114625
Potential:     -824.759836
External:        +0.000000
XC:            -493.215680
Entropy (-ST):   -0.352115
Local:          +32.110043
--------------------------
Free energy:   -620.102963
Extrapolated:  -619.926906

Fermi level: -5.93724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.12970    0.19392
  0   298     -6.01611    0.15279
  0   299     -5.85956    0.07001
  0   300     -4.94203    0.00001

  1   297     -6.18753    0.41082
  1   298     -6.07556    0.35534
  1   299     -5.86015    0.14058
  1   300     -4.93777    0.00002



Forces in eV/Ang:
  0 O    -0.00000    0.00033    1.97177
  1 Ti   -0.00000    0.00051   -3.04490
  2 Ti    0.00000   -0.00113    3.28670
  3 O    -2.35968   -0.00016   -1.02760
  4 O     2.35968   -0.00016   -1.02760
  5 O     0.00000   -0.00617    0.72766
  6 O    -0.00000    0.00421   -1.93651
  7 Ti    0.00000   -0.00221    2.37153
  8 Ti   -0.00000    0.09104   -0.48058
  9 O    -0.69899    0.00994   -0.06333
 10 O     0.69899    0.00994   -0.06333
 11 O    -0.00000    0.02165   -1.17025
 12 O     0.00000   -0.03393    0.34687
 13 Ti    0.00000   -0.02043   -0.59831
 14 Ti    0.00000   -0.06715   -0.65435
 15 O     0.02477    0.02281    0.11087
 16 O    -0.02477    0.02281    0.11087
 17 O    -0.00000    0.05240    1.00231
 18 O    -0.00000    0.13092    0.86983
 19 Ti    0.00000   -0.12658   -0.80386
 20 Ti    0.00000   -1.16222   -1.80465
 21 O    -0.28157    0.13615    0.29455
 22 O     0.28157    0.13615    0.29455
 23 O    -0.00000    0.27652    0.31775
 24 O    -0.00000    0.00092    1.96925
 25 Ti    0.00000   -0.00022   -3.03177
 26 Ti    0.00000   -0.00003    3.28421
 27 O    -2.35926    0.00075   -1.02717
 28 O     2.35926    0.00075   -1.02717
 29 O    -0.00000    0.00550    0.71652
 30 O    -0.00000    0.00283   -1.93356
 31 Ti   -0.00000    0.00706    2.38399
 32 Ti    0.00000   -0.03604   -0.49684
 33 O    -0.73541    0.00673   -0.03959
 34 O     0.73541    0.00673   -0.03959
 35 O    -0.00000    0.02526   -1.15798
 36 O     0.00000   -0.01823    0.41175
 37 Ti   -0.00000    0.09984   -0.61920
 38 Ti   -0.00000    0.04175   -0.66459
 39 O     0.01367   -0.01486    0.09979
 40 O    -0.01367   -0.01486    0.09979
 41 O     0.00000   -0.03741    0.68526
 42 O     0.00000   -0.05364    0.93144
 43 Ti    0.00000   -0.35256   -1.10624
 44 Ti    0.00000   -0.47740   -1.33551
 45 O    -0.16991    0.94488    0.02003
 46 O     0.16991    0.94488    0.02003
 47 O     0.00000   -0.05616    0.65627
 48 O    -0.00000    0.00032    1.97231
 49 Ti    0.00000   -0.00190   -3.03456
 50 Ti   -0.00000    0.00175    3.28583
 51 O    -2.35927   -0.00047   -1.02706
 52 O     2.35927   -0.00047   -1.02706
 53 O    -0.00000    0.01417    0.73040
 54 O     0.00000   -0.00100   -1.93566
 55 Ti    0.00000   -0.00009    2.38632
 56 Ti    0.00000   -0.05351   -0.54041
 57 O    -0.73788    0.02413   -0.03119
 58 O     0.73788    0.02413   -0.03119
 59 O    -0.00000    0.04240   -1.19241
 60 O    -0.00000    0.05610    0.32942
 61 Ti    0.00000   -0.03152   -0.59532
 62 Ti   -0.00000    0.03209   -0.64611
 63 O     0.01971    0.00624    0.10207
 64 O    -0.01971    0.00624    0.10207
 65 O     0.00000   -0.03343    0.96530
 66 O     0.00000   -0.13184    0.85254
 67 Ti   -0.00000    0.59811   -0.97341
 68 Ti   -0.00000    0.93758   -1.15482
 69 O    -0.66749   -1.28157    0.78105
 70 O     0.66749   -1.28157    0.78105
 71 O     0.00000   -0.23039    0.14453
 72 O    -0.00000    0.30180    0.55673
 73 N     0.00000   -0.53511   -0.28213
 74 O    -0.00000    0.11730    0.35919
 75 N    -0.00000    1.16971    0.20919

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                                  
          O     NN  Ti            
           Ti   O Ti  O           
        OTi O O     O             
          O         O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   O           
          O       O Ti            
          OTi  Ti   O 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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.476141   25.619036    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.508283   24.477532    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.435969   24.156569    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.322678   23.623507    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:10:05  -2.06   +inf  -619.953485    4      1      
iter:   2  08:11:51  -2.82  -3.35  -619.968576    3      1      
iter:   3  08:13:38  -3.25  -3.40  -619.947565    3      1      
iter:   4  08:15:25  -3.50  -3.45  -619.959319    3      1      
iter:   5  08:17:11  -3.61  -3.60  -619.953272    3      1      
iter:   6  08:18:57  -3.86  -3.80  -619.953150    3      1      
iter:   7  08:20:44  -4.08  -3.92  -619.952090    3      1      
iter:   8  08:22:30  -4.36  -4.08  -619.952258    3      1      
iter:   9  08:24:17  -4.85  -4.32  -619.952918    2      1      
iter:  10  08:26:04  -5.21  -4.35  -619.951292    2      1      
iter:  11  08:27:51  -5.47  -4.34  -619.952925    2      1      
iter:  12  08:29:38  -5.66  -4.52  -619.952805    2      1      
iter:  13  08:31:25  -6.12  -4.58  -619.952697    2      1      
iter:  14  08:33:11  -6.13  -4.67  -619.952209    2      1      
iter:  15  08:34:58  -6.70  -4.97  -619.952351    2      1      
iter:  16  08:36:46  -7.04  -5.09  -619.952313    2      1      
iter:  17  08:38:33  -7.15  -5.15  -619.952596    2      1      
iter:  18  08:40:21  -7.24  -5.23  -619.952427    2      1      
iter:  19  08:42:08  -7.79  -5.51  -619.952419    2      1      

Converged after 19 iterations.

Dipole moment: (-53.281973, -47.318846, 0.894881) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +665.744413
Potential:     -824.546318
External:        +0.000000
XC:            -493.076465
Entropy (-ST):   -0.352980
Local:          +32.102442
--------------------------
Free energy:   -620.128908
Extrapolated:  -619.952419

Fermi level: -5.91190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.10443    0.19394
  0   298     -5.98888    0.15188
  0   299     -5.83469    0.07022
  0   300     -4.95940    0.00002

  1   297     -6.16233    0.41086
  1   298     -6.04885    0.35435
  1   299     -5.83531    0.14105
  1   300     -4.95634    0.00003



Forces in eV/Ang:
  0 O    -0.00000    0.00031    1.97048
  1 Ti   -0.00000    0.00051   -3.04426
  2 Ti    0.00000   -0.00112    3.28807
  3 O    -2.35967   -0.00016   -1.02787
  4 O     2.35967   -0.00016   -1.02787
  5 O     0.00000   -0.00619    0.72632
  6 O    -0.00000    0.00417   -1.93761
  7 Ti    0.00000   -0.00225    2.37188
  8 Ti   -0.00000    0.09119   -0.47643
  9 O    -0.69816    0.00993   -0.06393
 10 O     0.69816    0.00993   -0.06393
 11 O    -0.00000    0.02157   -1.17212
 12 O     0.00000   -0.03393    0.34161
 13 Ti    0.00000   -0.02160   -0.59271
 14 Ti    0.00000   -0.06641   -0.64927
 15 O     0.02473    0.02308    0.10947
 16 O    -0.02473    0.02308    0.10947
 17 O    -0.00000    0.05209    0.99720
 18 O    -0.00000    0.13015    0.86538
 19 Ti    0.00000   -0.12652   -0.80352
 20 Ti    0.00000   -1.14689   -1.80670
 21 O    -0.28071    0.13967    0.29946
 22 O     0.28071    0.13967    0.29946
 23 O    -0.00000    0.27174    0.32109
 24 O    -0.00000    0.00092    1.96795
 25 Ti    0.00000   -0.00013   -3.03104
 26 Ti    0.00000   -0.00003    3.28560
 27 O    -2.35925    0.00075   -1.02745
 28 O     2.35925    0.00075   -1.02745
 29 O    -0.00000    0.00551    0.71491
 30 O    -0.00000    0.00282   -1.93469
 31 Ti   -0.00000    0.00721    2.38445
 32 Ti    0.00000   -0.03601   -0.49172
 33 O    -0.73458    0.00663   -0.04019
 34 O     0.73458    0.00663   -0.04019
 35 O    -0.00000    0.02525   -1.16011
 36 O     0.00000   -0.01849    0.40466
 37 Ti   -0.00000    0.10344   -0.61142
 38 Ti   -0.00000    0.04192   -0.65730
 39 O     0.01297   -0.01534    0.09846
 40 O    -0.01297   -0.01534    0.09846
 41 O     0.00000   -0.03791    0.67335
 42 O     0.00000   -0.05459    0.92516
 43 Ti    0.00000   -0.35097   -1.10310
 44 Ti    0.00000   -0.43673   -1.39370
 45 O    -0.17279    0.93098    0.03577
 46 O     0.17279    0.93098    0.03577
 47 O     0.00000   -0.05753    0.65839
 48 O    -0.00000    0.00034    1.97102
 49 Ti    0.00000   -0.00200   -3.03383
 50 Ti   -0.00000    0.00174    3.28720
 51 O    -2.35927   -0.00047   -1.02734
 52 O     2.35927   -0.00047   -1.02734
 53 O    -0.00000    0.01420    0.72907
 54 O     0.00000   -0.00097   -1.93676
 55 Ti    0.00000   -0.00020    2.38683
 56 Ti    0.00000   -0.05368   -0.53627
 57 O    -0.73706    0.02424   -0.03179
 58 O     0.73706    0.02424   -0.03179
 59 O    -0.00000    0.04242   -1.19429
 60 O    -0.00000    0.05648    0.32419
 61 Ti    0.00000   -0.03379   -0.58707
 62 Ti   -0.00000    0.03099   -0.63988
 63 O     0.01906    0.00658    0.10053
 64 O    -0.01906    0.00658    0.10053
 65 O     0.00000   -0.03232    0.95742
 66 O     0.00000   -0.12985    0.84698
 67 Ti   -0.00000    0.59573   -0.97524
 68 Ti   -0.00000    0.91494   -1.15010
 69 O    -0.65579   -1.26386    0.77122
 70 O     0.65579   -1.26386    0.77122
 71 O     0.00000   -0.22479    0.14975
 72 O    -0.00000    0.18857    0.16018
 73 N     0.00000   -0.26810    0.04092
 74 O    -0.00000    0.05748    0.34620
 75 N    -0.00000    1.00232    0.17159

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                                  
          O     NN  Ti            
           Ti   O Ti  O           
        OTi O O     O             
          O         O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   O           
          O       O Ti            
          OTi  Ti   O 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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.481871   25.644129    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.494481   24.503451    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.462633   24.138123    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.338641   23.628440    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:00:03  -2.13   +inf  -620.044372    4      1      
iter:   2  09:01:49  -2.85  -3.03  -619.948057    3      1      
iter:   3  09:03:36  -3.30  -2.82  -619.989693    3      1      
iter:   4  09:05:22  -3.54  -3.42  -619.963574    3      1      
iter:   5  09:07:09  -3.61  -3.51  -619.971227    3      1      
iter:   6  09:08:57  -4.20  -3.82  -619.974426    3      1      
iter:   7  09:10:44  -4.37  -3.83  -619.968305    3      1      
iter:   8  09:12:30  -4.49  -3.94  -619.970622    2      1      
iter:   9  09:14:17  -4.90  -4.23  -619.970591    2      1      
iter:  10  09:16:04  -5.32  -4.31  -619.970998    2      1      
iter:  11  09:17:51  -5.50  -4.45  -619.971895    2      1      
iter:  12  09:19:38  -5.88  -4.52  -619.971732    2      1      
iter:  13  09:21:24  -6.19  -4.60  -619.971309    2      1      
iter:  14  09:23:11  -6.32  -4.92  -619.971119    2      1      
iter:  15  09:24:58  -6.92  -5.05  -619.971425    2      1      
iter:  16  09:26:44  -7.09  -5.09  -619.971206    2      1      
iter:  17  09:28:31  -7.12  -5.18  -619.971282    2      1      
iter:  18  09:30:18  -7.36  -5.46  -619.971323    2      1      
iter:  19  09:32:05  -7.67  -5.49  -619.971291    2      1      

Converged after 19 iterations.

Dipole moment: (-53.281868, -47.345532, 0.929056) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +665.874984
Potential:     -824.716098
External:        +0.000000
XC:            -493.054405
Entropy (-ST):   -0.353517
Local:          +32.100987
--------------------------
Free energy:   -620.148049
Extrapolated:  -619.971291

Fermi level: -5.88015

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.07286    0.19398
  0   298     -5.95558    0.15114
  0   299     -5.80320    0.07035
  0   300     -4.97172    0.00003

  1   297     -6.13080    0.41093
  1   298     -6.01604    0.35359
  1   299     -5.80380    0.14129
  1   300     -4.96932    0.00005



Forces in eV/Ang:
  0 O    -0.00000    0.00030    1.96954
  1 Ti   -0.00000    0.00051   -3.04377
  2 Ti    0.00000   -0.00112    3.28946
  3 O    -2.35977   -0.00016   -1.02817
  4 O     2.35977   -0.00016   -1.02817
  5 O     0.00000   -0.00622    0.72528
  6 O    -0.00000    0.00416   -1.93842
  7 Ti    0.00000   -0.00223    2.37251
  8 Ti   -0.00000    0.09129   -0.47295
  9 O    -0.69754    0.00993   -0.06433
 10 O     0.69754    0.00993   -0.06433
 11 O    -0.00000    0.02151   -1.17332
 12 O     0.00000   -0.03406    0.33761
 13 Ti    0.00000   -0.02244   -0.58794
 14 Ti    0.00000   -0.06560   -0.64556
 15 O     0.02455    0.02328    0.10840
 16 O    -0.02455    0.02328    0.10840
 17 O    -0.00000    0.05177    0.99293
 18 O    -0.00000    0.12951    0.86310
 19 Ti    0.00000   -0.12666   -0.80594
 20 Ti    0.00000   -1.13119   -1.80736
 21 O    -0.27962    0.14264    0.30518
 22 O     0.27962    0.14264    0.30518
 23 O    -0.00000    0.26736    0.32584
 24 O    -0.00000    0.00092    1.96697
 25 Ti    0.00000   -0.00005   -3.03048
 26 Ti    0.00000   -0.00003    3.28697
 27 O    -2.35936    0.00074   -1.02775
 28 O     2.35936    0.00074   -1.02775
 29 O    -0.00000    0.00551    0.71364
 30 O    -0.00000    0.00282   -1.93551
 31 Ti   -0.00000    0.00726    2.38516
 32 Ti    0.00000   -0.03602   -0.48747
 33 O    -0.73394    0.00654   -0.04061
 34 O     0.73394    0.00654   -0.04061
 35 O    -0.00000    0.02524   -1.16154
 36 O     0.00000   -0.01870    0.39905
 37 Ti   -0.00000    0.10671   -0.60442
 38 Ti   -0.00000    0.04193   -0.65153
 39 O     0.01220   -0.01576    0.09749
 40 O    -0.01220   -0.01576    0.09749
 41 O     0.00000   -0.03827    0.66306
 42 O     0.00000   -0.05554    0.92144
 43 Ti    0.00000   -0.34913   -1.10322
 44 Ti    0.00000   -0.40148   -1.45734
 45 O    -0.17905    0.91890    0.05618
 46 O     0.17905    0.91890    0.05618
 47 O     0.00000   -0.05865    0.66205
 48 O    -0.00000    0.00035    1.97007
 49 Ti    0.00000   -0.00207   -3.03327
 50 Ti   -0.00000    0.00174    3.28857
 51 O    -2.35938   -0.00046   -1.02764
 52 O     2.35938   -0.00046   -1.02764
 53 O    -0.00000    0.01424    0.72803
 54 O     0.00000   -0.00095   -1.93757
 55 Ti    0.00000   -0.00026    2.38754
 56 Ti    0.00000   -0.05375   -0.53285
 57 O    -0.73643    0.02434   -0.03221
 58 O     0.73643    0.02434   -0.03221
 59 O    -0.00000    0.04244   -1.19555
 60 O    -0.00000    0.05694    0.32022
 61 Ti    0.00000   -0.03615   -0.57964
 62 Ti   -0.00000    0.03002   -0.63535
 63 O     0.01831    0.00691    0.09939
 64 O    -0.01831    0.00691    0.09939
 65 O     0.00000   -0.03115    0.95090
 66 O     0.00000   -0.12802    0.84363
 67 Ti   -0.00000    0.59322   -0.97942
 68 Ti   -0.00000    0.89399   -1.14686
 69 O    -0.64410   -1.24661    0.76293
 70 O     0.64410   -1.24661    0.76293
 71 O     0.00000   -0.21945    0.15607
 72 O    -0.00000    0.09009    0.25099
 73 N     0.00000   -0.07827    0.01404
 74 O    -0.00000    0.08807    0.45935
 75 N    -0.00000    0.77576    0.09313

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                                  
          O     NN  Ti            
           Ti   O Ti  O           
        OTi O                     
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   O           
          O       O Ti            
          OTi  Ti   O 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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.486599   25.671381    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.485371   24.528970    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.489881   24.123145    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.356095   23.634832    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:09:09  -2.13   +inf  -619.993079    4      1      
iter:   2  10:10:57  -2.94  -3.37  -619.995418    3      1      
iter:   3  10:12:44  -3.40  -3.51  -619.981039    3      1      
iter:   4  10:14:30  -3.67  -3.53  -619.998814    3      1      
iter:   5  10:16:16  -3.71  -3.54  -619.988441    3      1      
iter:   6  10:18:03  -4.08  -3.82  -619.985248    3      1      
iter:   7  10:19:51  -4.39  -3.93  -619.987022    3      1      
iter:   8  10:21:39  -4.53  -4.10  -619.985483    2      1      
iter:   9  10:23:27  -5.12  -4.29  -619.985765    2      1      
iter:  10  10:25:15  -5.41  -4.34  -619.986095    2      1      
iter:  11  10:27:03  -5.71  -4.54  -619.986395    2      1      
iter:  12  10:28:51  -6.20  -4.60  -619.985867    2      1      
iter:  13  10:30:39  -6.29  -4.67  -619.986830    2      1      
iter:  14  10:32:27  -6.32  -4.62  -619.985963    2      1      
iter:  15  10:34:16  -6.65  -4.94  -619.985896    2      1      
iter:  16  10:36:04  -6.98  -4.98  -619.986168    2      1      
iter:  17  10:37:53  -7.49  -5.38  -619.986195    2      1      

Converged after 17 iterations.

Dipole moment: (-53.281762, -47.361106, 0.947623) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +665.605229
Potential:     -824.568813
External:        +0.000000
XC:            -492.948371
Entropy (-ST):   -0.354702
Local:          +32.103111
--------------------------
Free energy:   -620.163546
Extrapolated:  -619.986195

Fermi level: -5.86292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.05565    0.19399
  0   298     -5.93628    0.15013
  0   299     -5.78665    0.07068
  0   300     -4.99676    0.00004

  1   297     -6.11365    0.41095
  1   298     -5.99730    0.35249
  1   299     -5.78723    0.14192
  1   300     -4.99472    0.00008



Forces in eV/Ang:
  0 O    -0.00000    0.00029    1.96910
  1 Ti   -0.00000    0.00050   -3.04248
  2 Ti    0.00000   -0.00111    3.29059
  3 O    -2.35980   -0.00016   -1.02823
  4 O     2.35980   -0.00016   -1.02823
  5 O     0.00000   -0.00624    0.72432
  6 O    -0.00000    0.00413   -1.93921
  7 Ti    0.00000   -0.00229    2.37305
  8 Ti   -0.00000    0.09139   -0.46858
  9 O    -0.69678    0.00990   -0.06488
 10 O     0.69678    0.00990   -0.06488
 11 O    -0.00000    0.02144   -1.17501
 12 O     0.00000   -0.03391    0.33247
 13 Ti    0.00000   -0.02333   -0.58081
 14 Ti    0.00000   -0.06493   -0.63820
 15 O     0.02464    0.02342    0.10666
 16 O    -0.02464    0.02342    0.10666
 17 O    -0.00000    0.05183    0.98572
 18 O    -0.00000    0.12912    0.85776
 19 Ti    0.00000   -0.12645   -0.80332
 20 Ti    0.00000   -1.11830   -1.79983
 21 O    -0.27943    0.14505    0.30939
 22 O     0.27943    0.14505    0.30939
 23 O    -0.00000    0.26398    0.32553
 24 O    -0.00000    0.00092    1.96652
 25 Ti    0.00000    0.00002   -3.02911
 26 Ti    0.00000   -0.00002    3.28814
 27 O    -2.35940    0.00074   -1.02782
 28 O     2.35940    0.00074   -1.02782
 29 O    -0.00000    0.00552    0.71247
 30 O    -0.00000    0.00284   -1.93631
 31 Ti   -0.00000    0.00740    2.38579
 32 Ti    0.00000   -0.03599   -0.48239
 33 O    -0.73317    0.00648   -0.04118
 34 O     0.73317    0.00648   -0.04118
 35 O    -0.00000    0.02524   -1.16346
 36 O     0.00000   -0.01888    0.39249
 37 Ti   -0.00000    0.10881   -0.59601
 38 Ti   -0.00000    0.04188   -0.64263
 39 O     0.01180   -0.01606    0.09586
 40 O    -0.01180   -0.01606    0.09586
 41 O     0.00000   -0.03855    0.65282
 42 O     0.00000   -0.05644    0.91498
 43 Ti    0.00000   -0.34846   -1.09873
 44 Ti    0.00000   -0.36748   -1.51516
 45 O    -0.19032    0.91051    0.07956
 46 O     0.19032    0.91051    0.07956
 47 O     0.00000   -0.05905    0.66265
 48 O    -0.00000    0.00036    1.96964
 49 Ti    0.00000   -0.00213   -3.03189
 50 Ti   -0.00000    0.00173    3.28972
 51 O    -2.35941   -0.00046   -1.02770
 52 O     2.35941   -0.00046   -1.02770
 53 O    -0.00000    0.01426    0.72708
 54 O     0.00000   -0.00094   -1.93835
 55 Ti    0.00000   -0.00035    2.38819
 56 Ti    0.00000   -0.05385   -0.52853
 57 O    -0.73565    0.02443   -0.03276
 58 O     0.73565    0.02443   -0.03276
 59 O    -0.00000    0.04243   -1.19723
 60 O    -0.00000    0.05711    0.31511
 61 Ti    0.00000   -0.03746   -0.57058
 62 Ti   -0.00000    0.02919   -0.62731
 63 O     0.01797    0.00720    0.09761
 64 O    -0.01797    0.00720    0.09761
 65 O     0.00000   -0.03032    0.94169
 66 O     0.00000   -0.12635    0.83732
 67 Ti   -0.00000    0.59131   -0.97885
 68 Ti   -0.00000    0.87650   -1.13887
 69 O    -0.63410   -1.23119    0.75508
 70 O     0.63410   -1.23119    0.75508
 71 O     0.00000   -0.21555    0.15917
 72 O    -0.00000    0.00639   -0.03640
 73 N    -0.00000    0.00435    0.33748
 74 O    -0.00000    0.12098    0.43835
 75 N    -0.00000    0.69862    0.17916

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                                  
          O     NN  Ti            
           Ti   O Ti  O           
        OTi O                     
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   O           
          O       O Ti            
          OTi  Ti   O 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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.490264   25.697541    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.475270   24.555119    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.515513   24.108792    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.373728   23.639939    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:10:16  -2.15   +inf  -620.039188    4      1      
iter:   2  11:12:04  -2.94  -3.18  -619.975393    3      1      
iter:   3  11:13:53  -3.42  -3.03  -620.010139    3      1      
iter:   4  11:15:41  -3.53  -3.50  -619.996470    3      1      
iter:   5  11:17:28  -3.83  -3.73  -620.006685    3      1      
iter:   6  11:19:16  -4.03  -3.68  -620.000798    3      1      
iter:   7  11:21:03  -4.52  -3.87  -619.992269    2      1      
iter:   8  11:22:50  -4.44  -3.83  -619.998670    3      1      
iter:   9  11:24:37  -5.15  -4.30  -619.997421    2      1      
iter:  10  11:26:24  -5.55  -4.33  -619.997718    2      1      
iter:  11  11:28:11  -5.84  -4.45  -619.997751    2      1      
iter:  12  11:29:58  -5.95  -4.61  -619.998285    2      1      
iter:  13  11:31:45  -6.37  -4.68  -619.998121    2      1      
iter:  14  11:33:32  -6.79  -4.86  -619.998056    2      1      
iter:  15  11:35:19  -6.88  -4.93  -619.998039    2      1      
iter:  16  11:37:07  -7.00  -5.16  -619.997934    2      1      
iter:  17  11:38:54  -7.07  -5.21  -619.998241    2      1      
iter:  18  11:40:41  -7.33  -5.19  -619.998143    2      1      
iter:  19  11:42:28  -7.43  -5.44  -619.998096    2      1      

Converged after 19 iterations.

Dipole moment: (-53.281658, -47.380224, 0.972190) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +665.650996
Potential:     -824.673343
External:        +0.000000
XC:            -492.906782
Entropy (-ST):   -0.355666
Local:          +32.108865
--------------------------
Free energy:   -620.175928
Extrapolated:  -619.998096

Fermi level: -5.84020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.03297    0.19400
  0   298     -5.91185    0.14929
  0   299     -5.76443    0.07092
  0   300     -5.01929    0.00006

  1   297     -6.09100    0.41098
  1   298     -5.97336    0.35160
  1   299     -5.76496    0.14236
  1   300     -5.01743    0.00012



Forces in eV/Ang:
  0 O    -0.00000    0.00027    1.96801
  1 Ti   -0.00000    0.00051   -3.04233
  2 Ti    0.00000   -0.00110    3.29143
  3 O    -2.35973   -0.00016   -1.02868
  4 O     2.35973   -0.00016   -1.02868
  5 O     0.00000   -0.00626    0.72319
  6 O    -0.00000    0.00411   -1.93991
  7 Ti    0.00000   -0.00220    2.37365
  8 Ti   -0.00000    0.09149   -0.46493
  9 O    -0.69612    0.00992   -0.06524
 10 O     0.69612    0.00992   -0.06524
 11 O    -0.00000    0.02139   -1.17618
 12 O     0.00000   -0.03381    0.32841
 13 Ti    0.00000   -0.02423   -0.57497
 14 Ti    0.00000   -0.06432   -0.63313
 15 O     0.02465    0.02379    0.10558
 16 O    -0.02465    0.02379    0.10558
 17 O    -0.00000    0.05216    0.98085
 18 O    -0.00000    0.12909    0.85430
 19 Ti    0.00000   -0.12605   -0.80318
 20 Ti    0.00000   -1.10736   -1.79710
 21 O    -0.27822    0.14791    0.31216
 22 O     0.27822    0.14791    0.31216
 23 O    -0.00000    0.26167    0.32735
 24 O    -0.00000    0.00093    1.96540
 25 Ti    0.00000    0.00007   -3.02889
 26 Ti    0.00000   -0.00003    3.28897
 27 O    -2.35933    0.00073   -1.02827
 28 O     2.35933    0.00073   -1.02827
 29 O    -0.00000    0.00552    0.71113
 30 O    -0.00000    0.00282   -1.93702
 31 Ti   -0.00000    0.00742    2.38649
 32 Ti    0.00000   -0.03605   -0.47811
 33 O    -0.73248    0.00639   -0.04155
 34 O     0.73248    0.00639   -0.04155
 35 O    -0.00000    0.02520   -1.16485
 36 O     0.00000   -0.01916    0.38701
 37 Ti   -0.00000    0.11101   -0.58881
 38 Ti   -0.00000    0.04184   -0.63574
 39 O     0.01133   -0.01645    0.09496
 40 O    -0.01133   -0.01645    0.09496
 41 O     0.00000   -0.03923    0.64419
 42 O     0.00000   -0.05774    0.90988
 43 Ti    0.00000   -0.34879   -1.09616
 44 Ti    0.00000   -0.32612   -1.59559
 45 O    -0.19932    0.90162    0.09995
 46 O     0.19932    0.90162    0.09995
 47 O     0.00000   -0.06082    0.66501
 48 O    -0.00000    0.00038    1.96853
 49 Ti    0.00000   -0.00219   -3.03169
 50 Ti   -0.00000    0.00173    3.29054
 51 O    -2.35935   -0.00045   -1.02817
 52 O     2.35935   -0.00045   -1.02817
 53 O    -0.00000    0.01429    0.72594
 54 O     0.00000   -0.00091   -1.93905
 55 Ti    0.00000   -0.00045    2.38883
 56 Ti    0.00000   -0.05387   -0.52497
 57 O    -0.73499    0.02450   -0.03318
 58 O     0.73499    0.02450   -0.03318
 59 O    -0.00000    0.04247   -1.19850
 60 O    -0.00000    0.05745    0.31098
 61 Ti    0.00000   -0.03875   -0.56258
 62 Ti   -0.00000    0.02844   -0.62116
 63 O     0.01750    0.00734    0.09644
 64 O    -0.01750    0.00734    0.09644
 65 O     0.00000   -0.02929    0.93417
 66 O     0.00000   -0.12479    0.83241
 67 Ti   -0.00000    0.59020   -0.98145
 68 Ti   -0.00000    0.85842   -1.13449
 69 O    -0.62338   -1.21551    0.74580
 70 O     0.62338   -1.21551    0.74580
 71 O     0.00000   -0.21124    0.16312
 72 O     0.00000   -0.04862   -0.13030
 73 N    -0.00000    0.20946    0.36743
 74 O    -0.00000    0.06515    0.51234
 75 N    -0.00000    0.56156    0.09985

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                                  
          O     NN  Ti            
           Ti   O Ti  O           
        OTi O                     
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   O           
          O       O Ti            
          OTi  Ti   O 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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.492462   25.722730    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.470981   24.580484    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.538777   24.100110    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.393950   23.645312    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:00:32  -2.22   +inf  -620.087063    4      1      
iter:   2  12:02:20  -3.01  -3.03  -619.989392    3      1      
iter:   3  12:04:09  -3.51  -2.83  -620.029247    3      1      
iter:   4  12:05:58  -3.76  -3.44  -620.005255    3      1      
iter:   5  12:07:47  -3.98  -3.61  -620.023668    3      1      
iter:   6  12:09:35  -4.02  -3.58  -620.013953    3      1      
iter:   7  12:11:23  -4.68  -3.87  -620.003200    2      1      
iter:   8  12:13:12  -4.63  -3.76  -620.012319    3      1      
iter:   9  12:15:01  -4.96  -4.17  -620.009954    2      1      
iter:  10  12:16:49  -5.55  -4.35  -620.010174    2      1      
iter:  11  12:18:38  -5.86  -4.43  -620.010403    2      1      
iter:  12  12:20:27  -6.07  -4.66  -620.010622    2      1      
iter:  13  12:22:16  -6.36  -4.77  -620.010669    2      1      
iter:  14  12:24:05  -6.61  -4.82  -620.010388    2      1      
iter:  15  12:25:53  -6.96  -4.97  -620.010987    2      1      
iter:  16  12:27:43  -7.24  -4.89  -620.010626    2      1      
iter:  17  12:29:32  -7.42  -5.24  -620.010618    2      1      

Converged after 17 iterations.

Dipole moment: (-53.281596, -47.393000, 0.996033) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +665.878680
Potential:     -824.902676
External:        +0.000000
XC:            -492.921536
Entropy (-ST):   -0.356034
Local:          +32.112932
--------------------------
Free energy:   -620.188635
Extrapolated:  -620.010618

Fermi level: -5.81796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.01090    0.19404
  0   298     -5.88859    0.14879
  0   299     -5.74237    0.07101
  0   300     -5.03799    0.00009

  1   297     -6.06894    0.41103
  1   298     -5.95047    0.35113
  1   299     -5.74275    0.14238
  1   300     -5.03617    0.00018



Forces in eV/Ang:
  0 O    -0.00000    0.00027    1.96754
  1 Ti   -0.00000    0.00049   -3.04181
  2 Ti    0.00000   -0.00110    3.29254
  3 O    -2.35986   -0.00016   -1.02875
  4 O     2.35986   -0.00016   -1.02875
  5 O     0.00000   -0.00628    0.72280
  6 O    -0.00000    0.00409   -1.94037
  7 Ti    0.00000   -0.00228    2.37401
  8 Ti   -0.00000    0.09154   -0.46307
  9 O    -0.69575    0.00990   -0.06546
 10 O     0.69575    0.00990   -0.06546
 11 O    -0.00000    0.02135   -1.17691
 12 O     0.00000   -0.03385    0.32604
 13 Ti    0.00000   -0.02531   -0.57232
 14 Ti    0.00000   -0.06399   -0.63127
 15 O     0.02443    0.02404    0.10491
 16 O    -0.02443    0.02404    0.10491
 17 O    -0.00000    0.05287    0.97889
 18 O    -0.00000    0.12959    0.85366
 19 Ti    0.00000   -0.12654   -0.80433
 20 Ti    0.00000   -1.10152   -1.79374
 21 O    -0.27783    0.15078    0.31583
 22 O     0.27783    0.15078    0.31583
 23 O    -0.00000    0.26087    0.32922
 24 O    -0.00000    0.00093    1.96493
 25 Ti    0.00000    0.00012   -3.02833
 26 Ti    0.00000   -0.00002    3.29010
 27 O    -2.35947    0.00073   -1.02834
 28 O     2.35947    0.00073   -1.02834
 29 O    -0.00000    0.00552    0.71064
 30 O    -0.00000    0.00284   -1.93749
 31 Ti   -0.00000    0.00749    2.38687
 32 Ti    0.00000   -0.03603   -0.47585
 33 O    -0.73210    0.00636   -0.04179
 34 O     0.73210    0.00636   -0.04179
 35 O    -0.00000    0.02520   -1.16574
 36 O     0.00000   -0.01937    0.38377
 37 Ti   -0.00000    0.11319   -0.58538
 38 Ti   -0.00000    0.04198   -0.63274
 39 O     0.01088   -0.01678    0.09445
 40 O    -0.01088   -0.01678    0.09445
 41 O     0.00000   -0.03991    0.63801
 42 O     0.00000   -0.05928    0.90813
 43 Ti    0.00000   -0.34979   -1.09600
 44 Ti    0.00000   -0.27724   -1.69004
 45 O    -0.21434    0.89790    0.12741
 46 O     0.21434    0.89790    0.12741
 47 O     0.00000   -0.06281    0.66897
 48 O    -0.00000    0.00038    1.96807
 49 Ti    0.00000   -0.00223   -3.03111
 50 Ti   -0.00000    0.00172    3.29167
 51 O    -2.35949   -0.00045   -1.02823
 52 O     2.35949   -0.00045   -1.02823
 53 O    -0.00000    0.01431    0.72556
 54 O     0.00000   -0.00090   -1.93952
 55 Ti    0.00000   -0.00044    2.38922
 56 Ti    0.00000   -0.05393   -0.52314
 57 O    -0.73461    0.02456   -0.03342
 58 O     0.73461    0.02456   -0.03342
 59 O    -0.00000    0.04248   -1.19932
 60 O    -0.00000    0.05780    0.30850
 61 Ti    0.00000   -0.03973   -0.55797
 62 Ti   -0.00000    0.02791   -0.61842
 63 O     0.01693    0.00745    0.09564
 64 O    -0.01693    0.00745    0.09564
 65 O     0.00000   -0.02837    0.92894
 66 O     0.00000   -0.12353    0.83024
 67 Ti   -0.00000    0.59067   -0.98568
 68 Ti   -0.00000    0.84459   -1.13108
 69 O    -0.61296   -1.20179    0.74009
 70 O     0.61296   -1.20179    0.74009
 71 O     0.00000   -0.20781    0.16725
 72 O     0.00000   -0.05415   -0.16838
 73 N    -0.00000    0.26909    0.42137
 74 O    -0.00000    0.22255    0.56783
 75 N    -0.00000    0.29607    0.09836

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                                  
          O     NN  Ti            
           Ti   O Ti  O           
        OTi O                     
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O 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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.494808   25.747615    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.465249   24.605755    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.562492   24.091540    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.412470   23.649601    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:52:16  -2.24   +inf  -620.054706    4      1      
iter:   2  12:54:04  -3.08  -3.23  -619.995842    3      1      
iter:   3  12:55:51  -3.58  -3.07  -620.029750    3      1      
iter:   4  12:57:38  -3.52  -3.52  -620.014864    3      1      
iter:   5  12:59:23  -4.16  -3.79  -620.021947    2      1      
iter:   6  13:01:09  -4.25  -3.82  -620.018069    3      1      
iter:   7  13:02:56  -4.50  -3.97  -620.013209    3      1      
iter:   8  13:04:42  -4.59  -3.95  -620.016744    2      1      
iter:   9  13:06:29  -5.21  -4.27  -620.016609    2      1      
iter:  10  13:08:14  -5.53  -4.33  -620.017414    2      1      
iter:  11  13:10:01  -5.85  -4.62  -620.017239    2      1      
iter:  12  13:11:47  -6.21  -4.68  -620.017344    2      1      
iter:  13  13:13:33  -6.29  -4.74  -620.017033    2      1      
iter:  14  13:15:19  -6.52  -4.89  -620.017430    2      1      
iter:  15  13:17:04  -6.83  -5.12  -620.017459    2      1      
iter:  16  13:18:51  -7.23  -5.19  -620.017503    2      1      
iter:  17  13:20:37  -7.47  -5.27  -620.017386    2      1      

Converged after 17 iterations.

Dipole moment: (-53.281499, -47.407842, 1.015804) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +665.929088
Potential:     -824.992573
External:        +0.000000
XC:            -492.892306
Entropy (-ST):   -0.357013
Local:          +32.116911
--------------------------
Free energy:   -620.195892
Extrapolated:  -620.017386

Fermi level: -5.79971

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.99266    0.19405
  0   298     -5.86890    0.14809
  0   299     -5.72457    0.07123
  0   300     -5.05949    0.00014

  1   297     -6.05076    0.41106
  1   298     -5.93118    0.35036
  1   299     -5.72484    0.14272
  1   300     -5.05769    0.00027



Forces in eV/Ang:
  0 O    -0.00000    0.00026    1.96696
  1 Ti   -0.00000    0.00049   -3.04095
  2 Ti    0.00000   -0.00110    3.29348
  3 O    -2.35992   -0.00016   -1.02902
  4 O     2.35992   -0.00016   -1.02902
  5 O     0.00000   -0.00629    0.72187
  6 O    -0.00000    0.00408   -1.94104
  7 Ti    0.00000   -0.00237    2.37401
  8 Ti   -0.00000    0.09157   -0.46044
  9 O    -0.69531    0.00990   -0.06592
 10 O     0.69531    0.00990   -0.06592
 11 O    -0.00000    0.02132   -1.17804
 12 O     0.00000   -0.03364    0.32266
 13 Ti    0.00000   -0.02682   -0.56762
 14 Ti    0.00000   -0.06380   -0.62734
 15 O     0.02449    0.02435    0.10387
 16 O    -0.02449    0.02435    0.10387
 17 O    -0.00000    0.05346    0.97466
 18 O    -0.00000    0.12985    0.85079
 19 Ti    0.00000   -0.12696   -0.80272
 20 Ti    0.00000   -1.09573   -1.78934
 21 O    -0.27688    0.15330    0.31818
 22 O     0.27688    0.15330    0.31818
 23 O    -0.00000    0.25961    0.33042
 24 O    -0.00000    0.00092    1.96434
 25 Ti   -0.00000    0.00016   -3.02743
 26 Ti    0.00000   -0.00001    3.29104
 27 O    -2.35953    0.00072   -1.02862
 28 O     2.35953    0.00072   -1.02862
 29 O    -0.00000    0.00552    0.70955
 30 O    -0.00000    0.00283   -1.93816
 31 Ti   -0.00000    0.00760    2.38687
 32 Ti    0.00000   -0.03594   -0.47267
 33 O    -0.73164    0.00631   -0.04228
 34 O     0.73164    0.00631   -0.04228
 35 O    -0.00000    0.02519   -1.16699
 36 O     0.00000   -0.01962    0.37934
 37 Ti   -0.00000    0.11500   -0.58040
 38 Ti   -0.00000    0.04241   -0.62727
 39 O     0.01061   -0.01704    0.09350
 40 O    -0.01061   -0.01704    0.09350
 41 O     0.00000   -0.04058    0.63104
 42 O     0.00000   -0.06048    0.90374
 43 Ti    0.00000   -0.35012   -1.09194
 44 Ti    0.00000   -0.22647   -1.77044
 45 O    -0.22569    0.89208    0.14872
 46 O     0.22569    0.89208    0.14872
 47 O     0.00000   -0.06439    0.67026
 48 O    -0.00000    0.00040    1.96750
 49 Ti    0.00000   -0.00227   -3.03018
 50 Ti   -0.00000    0.00171    3.29262
 51 O    -2.35955   -0.00044   -1.02850
 52 O     2.35955   -0.00044   -1.02850
 53 O    -0.00000    0.01433    0.72462
 54 O     0.00000   -0.00088   -1.94017
 55 Ti    0.00000   -0.00046    2.38933
 56 Ti    0.00000   -0.05402   -0.52043
 57 O    -0.73417    0.02462   -0.03387
 58 O     0.73417    0.02462   -0.03387
 59 O    -0.00000    0.04248   -1.20044
 60 O    -0.00000    0.05797    0.30506
 61 Ti    0.00000   -0.03996   -0.55136
 62 Ti   -0.00000    0.02713   -0.61304
 63 O     0.01662    0.00751    0.09449
 64 O    -0.01662    0.00751    0.09449
 65 O     0.00000   -0.02750    0.92181
 66 O     0.00000   -0.12224    0.82587
 67 Ti   -0.00000    0.59021   -0.98664
 68 Ti   -0.00000    0.82870   -1.12562
 69 O    -0.60320   -1.18722    0.73195
 70 O     0.60320   -1.18722    0.73195
 71 O     0.00000   -0.20412    0.17000
 72 O     0.00000   -0.09156   -0.26921
 73 N    -0.00000    0.36388    0.44951
 74 O    -0.00000    0.19696    0.55294
 75 N    -0.00000    0.21468    0.18866

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                                  
          O     NN  Ti            
           Ti   O Ti  O           
        OTi O                     
          O   O     O             
       Ti   Ti  TiO               
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O 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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.496642   25.771040    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.460737   24.629877    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.585198   24.084637    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.431167   23.654962    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:49  -2.29   +inf  -620.075729    4      1      
iter:   2  13:45:35  -3.11  -3.14  -620.000375    3      1      
iter:   3  13:47:21  -3.61  -2.95  -620.039147    3      1      
iter:   4  13:49:08  -3.64  -3.50  -620.017987    3      1      
iter:   5  13:50:55  -3.98  -3.66  -620.028998    3      1      
iter:   6  13:52:43  -4.28  -3.84  -620.025529    3      1      
iter:   7  13:54:29  -4.66  -3.98  -620.019461    2      1      
iter:   8  13:56:15  -4.61  -3.89  -620.024043    3      1      
iter:   9  13:58:01  -5.26  -4.26  -620.023933    2      1      
iter:  10  13:59:47  -5.62  -4.33  -620.024662    2      1      
iter:  11  14:01:33  -5.89  -4.63  -620.024552    2      1      
iter:  12  14:03:19  -6.23  -4.69  -620.024666    2      1      
iter:  13  14:05:05  -6.52  -4.76  -620.024335    2      1      
iter:  14  14:06:52  -6.47  -4.82  -620.024998    2      1      
iter:  15  14:08:38  -6.55  -4.85  -620.024964    2      1      
iter:  16  14:10:25  -6.88  -4.93  -620.024817    2      1      
iter:  17  14:12:12  -7.15  -5.21  -620.024648    2      1      
iter:  18  14:13:59  -7.85  -5.39  -620.024699    2      1      

Converged after 18 iterations.

Dipole moment: (-53.281417, -47.420911, 1.035377) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +666.040258
Potential:     -825.115051
External:        +0.000000
XC:            -492.887375
Entropy (-ST):   -0.357892
Local:          +32.116415
--------------------------
Free energy:   -620.203645
Extrapolated:  -620.024699

Fermi level: -5.78153

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.97457    0.19407
  0   298     -5.84948    0.14747
  0   299     -5.70668    0.07136
  0   300     -5.07642    0.00019

  1   297     -6.03268    0.41109
  1   298     -5.91215    0.34972
  1   299     -5.70684    0.14289
  1   300     -5.07461    0.00038



Forces in eV/Ang:
  0 O    -0.00000    0.00025    1.96635
  1 Ti   -0.00000    0.00050   -3.04076
  2 Ti    0.00000   -0.00109    3.29417
  3 O    -2.35993   -0.00016   -1.02923
  4 O     2.35993   -0.00016   -1.02923
  5 O     0.00000   -0.00630    0.72111
  6 O    -0.00000    0.00408   -1.94150
  7 Ti    0.00000   -0.00225    2.37465
  8 Ti   -0.00000    0.09166   -0.45781
  9 O    -0.69484    0.00993   -0.06615
 10 O     0.69484    0.00993   -0.06615
 11 O    -0.00000    0.02131   -1.17882
 12 O     0.00000   -0.03353    0.31982
 13 Ti    0.00000   -0.02783   -0.56356
 14 Ti    0.00000   -0.06349   -0.62444
 15 O     0.02449    0.02469    0.10289
 16 O    -0.02449    0.02469    0.10289
 17 O    -0.00000    0.05401    0.97098
 18 O    -0.00000    0.13015    0.84821
 19 Ti    0.00000   -0.12815   -0.80244
 20 Ti    0.00000   -1.09054   -1.78497
 21 O    -0.27609    0.15542    0.32044
 22 O     0.27609    0.15542    0.32044
 23 O    -0.00000    0.25876    0.33107
 24 O    -0.00000    0.00092    1.96370
 25 Ti   -0.00000    0.00020   -3.02719
 26 Ti    0.00000   -0.00003    3.29173
 27 O    -2.35955    0.00072   -1.02882
 28 O     2.35955    0.00072   -1.02882
 29 O    -0.00000    0.00551    0.70865
 30 O    -0.00000    0.00281   -1.93863
 31 Ti   -0.00000    0.00759    2.38761
 32 Ti    0.00000   -0.03603   -0.46965
 33 O    -0.73114    0.00624   -0.04251
 34 O     0.73114    0.00624   -0.04251
 35 O    -0.00000    0.02514   -1.16792
 36 O     0.00000   -0.01989    0.37565
 37 Ti   -0.00000    0.11634   -0.57631
 38 Ti   -0.00000    0.04266   -0.62284
 39 O     0.01030   -0.01733    0.09263
 40 O    -0.01030   -0.01733    0.09263
 41 O     0.00000   -0.04121    0.62515
 42 O     0.00000   -0.06171    0.90034
 43 Ti    0.00000   -0.34983   -1.08960
 44 Ti    0.00000   -0.18189   -1.84415
 45 O    -0.23818    0.88855    0.17136
 46 O     0.23818    0.88855    0.17136
 47 O     0.00000   -0.06581    0.67223
 48 O    -0.00000    0.00040    1.96686
 49 Ti    0.00000   -0.00231   -3.02998
 50 Ti   -0.00000    0.00172    3.29328
 51 O    -2.35957   -0.00044   -1.02872
 52 O     2.35957   -0.00044   -1.02872
 53 O    -0.00000    0.01435    0.72381
 54 O     0.00000   -0.00086   -1.94063
 55 Ti    0.00000   -0.00058    2.39000
 56 Ti    0.00000   -0.05402   -0.51786
 57 O    -0.73369    0.02465   -0.03413
 58 O     0.73369    0.02465   -0.03413
 59 O    -0.00000    0.04251   -1.20132
 60 O    -0.00000    0.05826    0.30214
 61 Ti    0.00000   -0.04032   -0.54556
 62 Ti   -0.00000    0.02644   -0.60863
 63 O     0.01622    0.00754    0.09350
 64 O    -0.01622    0.00754    0.09350
 65 O     0.00000   -0.02670    0.91543
 66 O     0.00000   -0.12113    0.82230
 67 Ti   -0.00000    0.58987   -0.98853
 68 Ti   -0.00000    0.81463   -1.12106
 69 O    -0.59387   -1.17407    0.72477
 70 O     0.59387   -1.17407    0.72477
 71 O     0.00000   -0.20094    0.17305
 72 O     0.00000   -0.07720   -0.15432
 73 N    -0.00000    0.38251    0.43961
 74 O    -0.00000    0.17491    0.56326
 75 N    -0.00000    0.11379    0.23806

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                                  
          O     NN  Ti            
           Ti   O Ti  O           
        O   O                     
         Ti   O     O             
       Ti   Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O 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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.498166   25.793993    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.457412   24.654186    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.608842   24.078473    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.450701   23.660919    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:37:13  -2.28   +inf  -620.096794    4      1      
iter:   2  14:38:59  -3.08  -3.07  -620.008512    3      1      
iter:   3  14:40:46  -3.58  -2.86  -620.051320    3      1      
iter:   4  14:42:32  -3.66  -3.44  -620.020713    3      1      
iter:   5  14:44:19  -3.76  -3.52  -620.030540    3      1      
iter:   6  14:46:07  -4.70  -3.87  -620.035532    3      1      
iter:   7  14:47:54  -4.62  -3.91  -620.031003    3      1      
iter:   8  14:49:40  -4.73  -4.14  -620.031181    3      1      
iter:   9  14:51:27  -5.18  -4.21  -620.031658    2      1      
iter:  10  14:53:13  -5.52  -4.45  -620.032211    2      1      
iter:  11  14:55:00  -5.84  -4.63  -620.032586    2      1      
iter:  12  14:56:46  -6.17  -4.62  -620.032061    2      1      
iter:  13  14:58:32  -6.60  -4.94  -620.032343    2      1      
iter:  14  15:00:19  -6.96  -4.97  -620.032068    2      1      
iter:  15  15:02:06  -7.12  -5.06  -620.032297    2      1      
iter:  16  15:03:52  -7.59  -5.24  -620.032220    2      1      

Converged after 16 iterations.

Dipole moment: (-53.281338, -47.434234, 1.055814) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +666.217223
Potential:     -825.282625
External:        +0.000000
XC:            -492.897943
Entropy (-ST):   -0.358863
Local:          +32.110557
--------------------------
Free energy:   -620.211651
Extrapolated:  -620.032220

Fermi level: -5.76250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.95566    0.19410
  0   298     -5.82920    0.14685
  0   299     -5.68787    0.07147
  0   300     -5.08996    0.00027

  1   297     -6.01381    0.41113
  1   298     -5.89225    0.34907
  1   299     -5.68791    0.14299
  1   300     -5.08813    0.00052



Forces in eV/Ang:
  0 O    -0.00000    0.00025    1.96604
  1 Ti   -0.00000    0.00050   -3.03998
  2 Ti    0.00000   -0.00109    3.29522
  3 O    -2.35992   -0.00016   -1.02937
  4 O     2.35992   -0.00016   -1.02937
  5 O     0.00000   -0.00631    0.72039
  6 O    -0.00000    0.00406   -1.94218
  7 Ti    0.00000   -0.00233    2.37484
  8 Ti   -0.00000    0.09169   -0.45548
  9 O    -0.69447    0.00991   -0.06659
 10 O     0.69447    0.00991   -0.06659
 11 O    -0.00000    0.02127   -1.17981
 12 O     0.00000   -0.03336    0.31681
 13 Ti    0.00000   -0.02900   -0.55961
 14 Ti    0.00000   -0.06329   -0.62106
 15 O     0.02444    0.02493    0.10191
 16 O    -0.02444    0.02493    0.10191
 17 O    -0.00000    0.05471    0.96725
 18 O    -0.00000    0.13040    0.84588
 19 Ti    0.00000   -0.12868   -0.80191
 20 Ti    0.00000   -1.08424   -1.77950
 21 O    -0.27521    0.15761    0.32267
 22 O     0.27521    0.15761    0.32267
 23 O    -0.00000    0.25774    0.33260
 24 O    -0.00000    0.00092    1.96339
 25 Ti   -0.00000    0.00024   -3.02640
 26 Ti    0.00000   -0.00002    3.29278
 27 O    -2.35954    0.00072   -1.02897
 28 O     2.35954    0.00072   -1.02897
 29 O    -0.00000    0.00551    0.70782
 30 O    -0.00000    0.00283   -1.93932
 31 Ti   -0.00000    0.00768    2.38781
 32 Ti    0.00000   -0.03597   -0.46692
 33 O    -0.73078    0.00621   -0.04297
 34 O     0.73078    0.00621   -0.04297
 35 O    -0.00000    0.02514   -1.16906
 36 O     0.00000   -0.02010    0.37183
 37 Ti   -0.00000    0.11767   -0.57219
 38 Ti   -0.00000    0.04292   -0.61828
 39 O     0.01006   -0.01756    0.09182
 40 O    -0.01006   -0.01756    0.09182
 41 O     0.00000   -0.04190    0.61929
 42 O     0.00000   -0.06307    0.89668
 43 Ti    0.00000   -0.34986   -1.08693
 44 Ti    0.00000   -0.13970   -1.91103
 45 O    -0.25155    0.88537    0.19435
 46 O     0.25155    0.88537    0.19435
 47 O     0.00000   -0.06724    0.67375
 48 O    -0.00000    0.00041    1.96656
 49 Ti    0.00000   -0.00236   -3.02915
 50 Ti   -0.00000    0.00171    3.29433
 51 O    -2.35956   -0.00045   -1.02886
 52 O     2.35956   -0.00045   -1.02886
 53 O    -0.00000    0.01437    0.72310
 54 O     0.00000   -0.00086   -1.94132
 55 Ti    0.00000   -0.00059    2.39026
 56 Ti    0.00000   -0.05409   -0.51551
 57 O    -0.73332    0.02470   -0.03457
 58 O     0.73332    0.02470   -0.03457
 59 O    -0.00000    0.04250   -1.20239
 60 O    -0.00000    0.05840    0.29904
 61 Ti    0.00000   -0.04045   -0.54003
 62 Ti   -0.00000    0.02587   -0.60430
 63 O     0.01590    0.00761    0.09242
 64 O    -0.01590    0.00761    0.09242
 65 O     0.00000   -0.02591    0.90890
 66 O     0.00000   -0.11984    0.81854
 67 Ti   -0.00000    0.58907   -0.99013
 68 Ti   -0.00000    0.80090   -1.11616
 69 O    -0.58474   -1.16085    0.71720
 70 O     0.58474   -1.16085    0.71720
 71 O     0.00000   -0.19750    0.17612
 72 O     0.00000   -0.07773   -0.21307
 73 N    -0.00000    0.39280    0.35810
 74 O    -0.00000    0.29305    0.57717
 75 N    -0.00000    0.05329    0.22743

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                                  
          O     NN  Ti            
           Ti   O Ti  O           
        O   O                     
         Ti   O     O             
       Ti   Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O 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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.498454   25.814540    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.458708   24.676315    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.633230   24.076389    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.470766   23.668334    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:30:24  -2.31   +inf  -620.087261    4      1      
iter:   2  15:32:10  -3.15  -3.17  -620.017618    3      1      
iter:   3  15:33:57  -3.64  -2.99  -620.061441    3      1      
iter:   4  15:35:43  -3.89  -3.43  -620.040043    3      1      
iter:   5  15:37:30  -3.88  -3.78  -620.043190    3      1      
iter:   6  15:39:16  -4.07  -3.95  -620.041443    3      1      
iter:   7  15:41:02  -5.04  -4.02  -620.041896    3      1      
iter:   8  15:42:48  -4.92  -4.14  -620.041741    3      1      
iter:   9  15:44:34  -5.03  -4.28  -620.041398    3      1      
iter:  10  15:46:20  -5.48  -4.40  -620.041408    2      1      
iter:  11  15:48:06  -5.90  -4.69  -620.041841    2      1      
iter:  12  15:49:52  -6.29  -4.68  -620.041218    2      1      
iter:  13  15:51:38  -6.44  -4.71  -620.041584    2      1      
iter:  14  15:53:25  -6.55  -4.97  -620.041491    2      1      
iter:  15  15:55:11  -7.04  -5.02  -620.041498    2      1      
iter:  16  15:56:58  -6.98  -5.08  -620.041501    2      1      
iter:  17  15:58:44  -7.60  -5.33  -620.041515    2      1      

Converged after 17 iterations.

Dipole moment: (-53.281245, -47.445230, 1.072491) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +666.259963
Potential:     -825.343342
External:        +0.000000
XC:            -492.884779
Entropy (-ST):   -0.360038
Local:          +32.106662
--------------------------
Free energy:   -620.221533
Extrapolated:  -620.041515

Fermi level: -5.74709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.94027    0.19410
  0   298     -5.81252    0.14622
  0   299     -5.67280    0.07164
  0   300     -5.10064    0.00035

  1   297     -5.99845    0.41115
  1   298     -5.87592    0.34839
  1   299     -5.67271    0.14320
  1   300     -5.09879    0.00068



Forces in eV/Ang:
  0 O    -0.00000    0.00024    1.96558
  1 Ti   -0.00000    0.00047   -3.03908
  2 Ti    0.00000   -0.00111    3.29611
  3 O    -2.35999   -0.00016   -1.02946
  4 O     2.35999   -0.00016   -1.02946
  5 O     0.00000   -0.00633    0.71979
  6 O    -0.00000    0.00404   -1.94264
  7 Ti    0.00000   -0.00255    2.37490
  8 Ti   -0.00000    0.09167   -0.45318
  9 O    -0.69402    0.00987   -0.06690
 10 O     0.69402    0.00987   -0.06690
 11 O    -0.00000    0.02123   -1.18089
 12 O     0.00000   -0.03312    0.31384
 13 Ti    0.00000   -0.03023   -0.55531
 14 Ti    0.00000   -0.06326   -0.61694
 15 O     0.02446    0.02509    0.10091
 16 O    -0.02446    0.02509    0.10091
 17 O    -0.00000    0.05537    0.96271
 18 O    -0.00000    0.13041    0.84280
 19 Ti    0.00000   -0.12901   -0.80013
 20 Ti    0.00000   -1.07753   -1.77231
 21 O    -0.27428    0.15913    0.32455
 22 O     0.27428    0.15913    0.32455
 23 O    -0.00000    0.25688    0.33404
 24 O    -0.00000    0.00091    1.96294
 25 Ti   -0.00000    0.00026   -3.02549
 26 Ti   -0.00000    0.00002    3.29371
 27 O    -2.35962    0.00071   -1.02908
 28 O     2.35962    0.00071   -1.02908
 29 O    -0.00000    0.00552    0.70712
 30 O    -0.00000    0.00283   -1.93979
 31 Ti   -0.00000    0.00780    2.38781
 32 Ti    0.00000   -0.03581   -0.46423
 33 O    -0.73032    0.00618   -0.04332
 34 O     0.73032    0.00618   -0.04332
 35 O    -0.00000    0.02515   -1.17020
 36 O     0.00000   -0.02023    0.36825
 37 Ti   -0.00000    0.11827   -0.56824
 38 Ti   -0.00000    0.04322   -0.61324
 39 O     0.00990   -0.01767    0.09097
 40 O    -0.00990   -0.01767    0.09097
 41 O     0.00000   -0.04244    0.61408
 42 O     0.00000   -0.06392    0.89246
 43 Ti    0.00000   -0.34947   -1.08236
 44 Ti    0.00000   -0.10184   -1.95093
 45 O    -0.26702    0.88465    0.21678
 46 O     0.26702    0.88465    0.21678
 47 O     0.00000   -0.06831    0.67389
 48 O    -0.00000    0.00042    1.96612
 49 Ti    0.00000   -0.00235   -3.02818
 50 Ti   -0.00000    0.00170    3.29529
 51 O    -2.35964   -0.00043   -1.02895
 52 O     2.35964   -0.00043   -1.02895
 53 O    -0.00000    0.01438    0.72249
 54 O     0.00000   -0.00085   -1.94176
 55 Ti    0.00000   -0.00049    2.39042
 56 Ti    0.00000   -0.05420   -0.51310
 57 O    -0.73288    0.02477   -0.03486
 58 O     0.73288    0.02477   -0.03486
 59 O    -0.00000    0.04249   -1.20340
 60 O    -0.00000    0.05839    0.29599
 61 Ti    0.00000   -0.03992   -0.53464
 62 Ti   -0.00000    0.02542   -0.59948
 63 O     0.01568    0.00763    0.09138
 64 O    -0.01568    0.00763    0.09138
 65 O     0.00000   -0.02517    0.90229
 66 O     0.00000   -0.11877    0.81425
 67 Ti   -0.00000    0.58737   -0.98973
 68 Ti   -0.00000    0.78851   -1.11071
 69 O    -0.57706   -1.14894    0.70916
 70 O     0.57706   -1.14894    0.70916
 71 O     0.00000   -0.19413    0.17827
 72 O     0.00000   -0.08387   -0.06605
 73 N    -0.00000    0.44700    0.20981
 74 O    -0.00000    0.17881    0.52068
 75 N    -0.00000    0.08577    0.34072

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                                  
          O     NN  Ti            
           Ti   O Ti  O           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O 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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.498037   25.834393    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.463305   24.697111    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.656783   24.076249    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.492803   23.678060    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:21:57  -2.31   +inf  -620.118100    4      1      
iter:   2  16:23:44  -3.10  -3.08  -620.029255    3      1      
iter:   3  16:25:30  -3.60  -2.86  -620.072570    3      1      
iter:   4  16:27:16  -3.72  -3.44  -620.044172    3      1      
iter:   5  16:29:02  -3.76  -3.60  -620.053533    3      1      
iter:   6  16:30:50  -4.51  -3.98  -620.053305    2      1      
iter:   7  16:32:36  -4.87  -4.04  -620.051757    2      1      
iter:   8  16:34:22  -4.77  -4.12  -620.052269    3      1      
iter:   9  16:36:09  -5.20  -4.19  -620.052888    2      1      
iter:  10  16:37:55  -5.69  -4.29  -620.052683    2      1      
iter:  11  16:39:41  -5.53  -4.55  -620.053816    2      1      
iter:  12  16:41:27  -6.30  -4.56  -620.053334    2      1      
iter:  13  16:43:13  -6.67  -4.73  -620.053316    1      1      
iter:  14  16:44:59  -6.38  -4.84  -620.053371    2      1      
iter:  15  16:46:46  -6.72  -4.91  -620.053292    2      1      
iter:  16  16:48:32  -7.00  -5.07  -620.053271    2      1      
iter:  17  16:50:19  -7.44  -5.12  -620.053325    2      1      

Converged after 17 iterations.

Dipole moment: (-53.281187, -47.450517, 1.088928) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +666.413835
Potential:     -825.486143
External:        +0.000000
XC:            -492.906402
Entropy (-ST):   -0.360909
Local:          +32.105839
--------------------------
Free energy:   -620.233780
Extrapolated:  -620.053325

Fermi level: -5.73185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.92509    0.19412
  0   298     -5.79641    0.14578
  0   299     -5.65764    0.07168
  0   300     -5.10646    0.00043

  1   297     -5.98328    0.41117
  1   298     -5.86011    0.34796
  1   299     -5.65741    0.14313
  1   300     -5.10458    0.00084



Forces in eV/Ang:
  0 O    -0.00000    0.00023    1.96517
  1 Ti   -0.00000    0.00048   -3.03890
  2 Ti    0.00000   -0.00110    3.29665
  3 O    -2.36007   -0.00016   -1.02954
  4 O     2.36007   -0.00016   -1.02954
  5 O     0.00000   -0.00633    0.71928
  6 O    -0.00000    0.00402   -1.94294
  7 Ti    0.00000   -0.00244    2.37521
  8 Ti   -0.00000    0.09171   -0.45186
  9 O    -0.69376    0.00985   -0.06708
 10 O     0.69376    0.00985   -0.06708
 11 O    -0.00000    0.02120   -1.18136
 12 O     0.00000   -0.03305    0.31212
 13 Ti    0.00000   -0.03078   -0.55311
 14 Ti    0.00000   -0.06324   -0.61575
 15 O     0.02439    0.02514    0.10016
 16 O    -0.02439    0.02514    0.10016
 17 O    -0.00000    0.05584    0.96059
 18 O    -0.00000    0.13060    0.84159
 19 Ti    0.00000   -0.13066   -0.80123
 20 Ti    0.00000   -1.07300   -1.76782
 21 O    -0.27357    0.16006    0.32595
 22 O     0.27357    0.16006    0.32595
 23 O    -0.00000    0.25708    0.33464
 24 O    -0.00000    0.00092    1.96252
 25 Ti   -0.00000    0.00028   -3.02528
 26 Ti    0.00000   -0.00000    3.29424
 27 O    -2.35969    0.00071   -1.02916
 28 O     2.35969    0.00071   -1.02916
 29 O    -0.00000    0.00552    0.70657
 30 O    -0.00000    0.00286   -1.94008
 31 Ti   -0.00000    0.00778    2.38817
 32 Ti    0.00000   -0.03585   -0.46278
 33 O    -0.73005    0.00618   -0.04352
 34 O     0.73005    0.00618   -0.04352
 35 O    -0.00000    0.02518   -1.17080
 36 O     0.00000   -0.02035    0.36629
 37 Ti   -0.00000    0.11848   -0.56687
 38 Ti   -0.00000    0.04358   -0.61128
 39 O     0.00971   -0.01780    0.09032
 40 O    -0.00971   -0.01780    0.09032
 41 O     0.00000   -0.04284    0.61134
 42 O     0.00000   -0.06483    0.89099
 43 Ti    0.00000   -0.34967   -1.08182
 44 Ti    0.00000   -0.06875   -1.99269
 45 O    -0.28462    0.88772    0.24232
 46 O     0.28462    0.88772    0.24232
 47 O     0.00000   -0.06854    0.67671
 48 O    -0.00000    0.00042    1.96571
 49 Ti    0.00000   -0.00238   -3.02799
 50 Ti   -0.00000    0.00170    3.29580
 51 O    -2.35971   -0.00043   -1.02903
 52 O     2.35971   -0.00043   -1.02903
 53 O    -0.00000    0.01438    0.72197
 54 O     0.00000   -0.00085   -1.94205
 55 Ti    0.00000   -0.00058    2.39073
 56 Ti    0.00000   -0.05417   -0.51184
 57 O    -0.73261    0.02479   -0.03505
 58 O     0.73261    0.02479   -0.03505
 59 O    -0.00000    0.04248   -1.20402
 60 O    -0.00000    0.05853    0.29427
 61 Ti    0.00000   -0.03981   -0.53137
 62 Ti   -0.00000    0.02502   -0.59740
 63 O     0.01548    0.00773    0.09066
 64 O    -0.01548    0.00773    0.09066
 65 O     0.00000   -0.02470    0.89848
 66 O     0.00000   -0.11814    0.81284
 67 Ti   -0.00000    0.58747   -0.99230
 68 Ti   -0.00000    0.77983   -1.10827
 69 O    -0.57082   -1.14036    0.70335
 70 O     0.57082   -1.14036    0.70335
 71 O     0.00000   -0.19251    0.18089
 72 O     0.00000   -0.10021    0.06547
 73 N    -0.00000    0.43484    0.08923
 74 O    -0.00000    0.21542    0.52179
 75 N     0.00000   -0.05019    0.31131

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O O               
            O                     
          O     NN  Ti            
           Ti   O Ti  O           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O 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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.495231   25.855455    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.481634   24.716664    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.679223   24.085684    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.512385   23.695457    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:30:42  -2.20   +inf  -620.062207    4      1      
iter:   2  17:32:30  -2.93  -3.04  -620.194021    3      1      
iter:   3  17:34:19  -3.49  -2.92  -620.099164    3      1      
iter:   4  17:36:07  -3.26  -3.35  -620.047624    3      1      
iter:   5  17:37:56  -3.93  -3.01  -620.094553    2      1      
iter:   6  17:39:45  -4.16  -3.50  -620.087953    3      1      
iter:   7  17:41:35  -4.40  -3.65  -620.082397    3      1      
iter:   8  17:43:24  -4.58  -3.88  -620.077948    3      1      
iter:   9  17:45:14  -4.92  -4.15  -620.076367    2      1      
iter:  10  17:47:03  -5.19  -4.21  -620.078406    2      1      
iter:  11  17:48:52  -5.65  -4.40  -620.077144    2      1      
iter:  12  17:50:41  -6.12  -4.69  -620.077403    2      1      
iter:  13  17:52:31  -6.36  -4.83  -620.077073    2      1      
iter:  14  17:54:20  -6.51  -4.90  -620.077466    2      1      
iter:  15  17:56:10  -7.01  -4.92  -620.077324    2      1      
iter:  16  17:57:59  -6.90  -5.07  -620.077215    2      1      
iter:  17  17:59:50  -7.26  -5.19  -620.077343    2      1      
iter:  18  18:01:39  -7.69  -5.38  -620.077359    2      1      

Converged after 18 iterations.

Dipole moment: (-53.281148, -47.439167, 1.086655) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +665.817910
Potential:     -825.048221
External:        +0.000000
XC:            -492.772270
Entropy (-ST):   -0.361348
Local:          +32.105896
--------------------------
Free energy:   -620.258033
Extrapolated:  -620.077359

Fermi level: -5.73395

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.92721    0.19412
  0   298     -5.79767    0.14536
  0   299     -5.66011    0.07185
  0   300     -5.10890    0.00043

  1   297     -5.98541    0.41118
  1   298     -5.86166    0.34753
  1   299     -5.65975    0.14336
  1   300     -5.10707    0.00084



Forces in eV/Ang:
  0 O    -0.00000    0.00023    1.96521
  1 Ti   -0.00000    0.00051   -3.03867
  2 Ti    0.00000   -0.00108    3.29646
  3 O    -2.36010   -0.00016   -1.02966
  4 O     2.36010   -0.00016   -1.02966
  5 O     0.00000   -0.00632    0.71931
  6 O    -0.00000    0.00405   -1.94288
  7 Ti    0.00000   -0.00224    2.37580
  8 Ti   -0.00000    0.09177   -0.45019
  9 O    -0.69358    0.00991   -0.06706
 10 O     0.69358    0.00991   -0.06706
 11 O    -0.00000    0.02123   -1.18170
 12 O     0.00000   -0.03266    0.31098
 13 Ti    0.00000   -0.02996   -0.55010
 14 Ti    0.00000   -0.06328   -0.61162
 15 O     0.02457    0.02469    0.09949
 16 O    -0.02457    0.02469    0.09949
 17 O    -0.00000    0.05636    0.95695
 18 O    -0.00000    0.13008    0.83848
 19 Ti    0.00000   -0.12845   -0.79763
 20 Ti    0.00000   -1.06568   -1.75706
 21 O    -0.27382    0.15859    0.32544
 22 O     0.27382    0.15859    0.32544
 23 O    -0.00000    0.25816    0.33256
 24 O    -0.00000    0.00092    1.96255
 25 Ti   -0.00000    0.00025   -3.02503
 26 Ti    0.00000   -0.00004    3.29402
 27 O    -2.35972    0.00071   -1.02926
 28 O     2.35972    0.00071   -1.02926
 29 O    -0.00000    0.00550    0.70662
 30 O    -0.00000    0.00282   -1.94005
 31 Ti   -0.00000    0.00770    2.38883
 32 Ti    0.00000   -0.03596   -0.46127
 33 O    -0.72985    0.00617   -0.04347
 34 O     0.72985    0.00617   -0.04347
 35 O    -0.00000    0.02514   -1.17104
 36 O     0.00000   -0.02026    0.36554
 37 Ti   -0.00000    0.11581   -0.56520
 38 Ti   -0.00000    0.04319   -0.60799
 39 O     0.01000   -0.01738    0.08969
 40 O    -0.01000   -0.01738    0.08969
 41 O     0.00000   -0.04235    0.61215
 42 O     0.00000   -0.06415    0.88836
 43 Ti    0.00000   -0.35219   -1.07673
 44 Ti    0.00000   -0.08173   -1.92833
 45 O    -0.30805    0.89984    0.26519
 46 O     0.30805    0.89984    0.26519
 47 O     0.00000   -0.06623    0.67559
 48 O    -0.00000    0.00042    1.96572
 49 Ti    0.00000   -0.00238   -3.02782
 50 Ti   -0.00000    0.00171    3.29555
 51 O    -2.35975   -0.00043   -1.02916
 52 O     2.35975   -0.00043   -1.02916
 53 O    -0.00000    0.01439    0.72197
 54 O     0.00000   -0.00084   -1.94204
 55 Ti    0.00000   -0.00069    2.39129
 56 Ti    0.00000   -0.05411   -0.51027
 57 O    -0.73244    0.02474   -0.03505
 58 O     0.73244    0.02474   -0.03505
 59 O    -0.00000    0.04246   -1.20427
 60 O    -0.00000    0.05813    0.29322
 61 Ti    0.00000   -0.03865   -0.52957
 62 Ti   -0.00000    0.02545   -0.59461
 63 O     0.01578    0.00776    0.09021
 64 O    -0.01578    0.00776    0.09021
 65 O     0.00000   -0.02475    0.89646
 66 O     0.00000   -0.11840    0.81068
 67 Ti   -0.00000    0.58567   -0.98909
 68 Ti   -0.00000    0.78329   -1.10546
 69 O    -0.57380   -1.14265    0.69956
 70 O     0.57380   -1.14265    0.69956
 71 O     0.00000   -0.19398    0.17939
 72 O     0.00000   -0.01372   -0.10463
 73 N    -0.00000    0.34397    0.15235
 74 O    -0.00000    0.22975    0.41732
 75 N     0.00000   -0.05548    0.36770

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O O               
            O                     
          O     NN  Ti            
           Ti   O Ti  O           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        O Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.492618   25.876039    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.503774   24.736430    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.701703   24.099029    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.532094   23.717043    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:24:40  -2.14   +inf  -620.085910    4      1      
iter:   2  18:26:28  -2.83  -2.93  -620.261157    3      1      
iter:   3  18:28:16  -3.40  -2.84  -620.134725    3      1      
iter:   4  18:30:04  -3.29  -3.25  -620.072156    3      1      
iter:   5  18:31:53  -3.84  -2.93  -620.101879    3      1      
iter:   6  18:33:41  -3.82  -3.82  -620.111726    3      1      
iter:   7  18:35:29  -4.38  -3.65  -620.099396    2      1      
iter:   8  18:37:17  -4.61  -3.99  -620.105457    3      1      
iter:   9  18:39:03  -4.77  -3.93  -620.103504    3      1      
iter:  10  18:40:49  -5.08  -4.08  -620.101059    2      1      
iter:  11  18:42:37  -5.38  -4.38  -620.101947    2      1      
iter:  12  18:44:24  -5.75  -4.64  -620.101809    2      1      
iter:  13  18:46:10  -6.30  -4.68  -620.101895    2      1      
iter:  14  18:47:57  -6.53  -4.84  -620.101631    2      1      
iter:  15  18:49:44  -7.05  -4.91  -620.101612    2      1      
iter:  16  18:51:32  -7.17  -5.05  -620.101640    2      1      
iter:  17  18:53:20  -7.43  -5.13  -620.101752    2      1      

Converged after 17 iterations.

Dipole moment: (-53.281141, -47.424661, 1.083583) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +665.106068
Potential:     -824.515977
External:        +0.000000
XC:            -492.619963
Entropy (-ST):   -0.361599
Local:          +32.108919
--------------------------
Free energy:   -620.282552
Extrapolated:  -620.101752

Fermi level: -5.73687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.93004    0.19410
  0   298     -5.80001    0.14507
  0   299     -5.66336    0.07202
  0   300     -5.10618    0.00040

  1   297     -5.98825    0.41116
  1   298     -5.86421    0.34725
  1   299     -5.66288    0.14357
  1   300     -5.10441    0.00079



Forces in eV/Ang:
  0 O    -0.00000    0.00024    1.96560
  1 Ti   -0.00000    0.00050   -3.03832
  2 Ti    0.00000   -0.00108    3.29661
  3 O    -2.35996   -0.00016   -1.02957
  4 O     2.35996   -0.00016   -1.02957
  5 O     0.00000   -0.00631    0.71910
  6 O    -0.00000    0.00405   -1.94298
  7 Ti    0.00000   -0.00242    2.37543
  8 Ti   -0.00000    0.09171   -0.45037
  9 O    -0.69363    0.00990   -0.06720
 10 O     0.69363    0.00990   -0.06720
 11 O    -0.00000    0.02123   -1.18217
 12 O     0.00000   -0.03248    0.31078
 13 Ti    0.00000   -0.02858   -0.54855
 14 Ti    0.00000   -0.06322   -0.60736
 15 O     0.02480    0.02409    0.09940
 16 O    -0.02480    0.02409    0.09940
 17 O    -0.00000    0.05696    0.95480
 18 O    -0.00000    0.12956    0.83719
 19 Ti    0.00000   -0.12420   -0.79676
 20 Ti    0.00000   -1.05711   -1.74677
 21 O    -0.27441    0.15659    0.32431
 22 O     0.27441    0.15659    0.32431
 23 O    -0.00000    0.25944    0.32916
 24 O    -0.00000    0.00091    1.96296
 25 Ti   -0.00000    0.00024   -3.02473
 26 Ti    0.00000   -0.00001    3.29422
 27 O    -2.35958    0.00071   -1.02918
 28 O     2.35958    0.00071   -1.02918
 29 O    -0.00000    0.00549    0.70650
 30 O    -0.00000    0.00281   -1.94014
 31 Ti   -0.00000    0.00779    2.38842
 32 Ti    0.00000   -0.03588   -0.46184
 33 O    -0.72990    0.00621   -0.04360
 34 O     0.72990    0.00621   -0.04360
 35 O    -0.00000    0.02517   -1.17135
 36 O     0.00000   -0.01998    0.36605
 37 Ti   -0.00000    0.11280   -0.56437
 38 Ti   -0.00000    0.04225   -0.60580
 39 O     0.01045   -0.01689    0.08981
 40 O    -0.01045   -0.01689    0.08981
 41 O     0.00000   -0.04178    0.61560
 42 O     0.00000   -0.06350    0.88759
 43 Ti    0.00000   -0.35607   -1.07476
 44 Ti    0.00000   -0.11679   -1.81812
 45 O    -0.33525    0.91645    0.28949
 46 O     0.33525    0.91645    0.28949
 47 O     0.00000   -0.06339    0.67337
 48 O    -0.00000    0.00043    1.96613
 49 Ti    0.00000   -0.00235   -3.02746
 50 Ti   -0.00000    0.00169    3.29575
 51 O    -2.35961   -0.00044   -1.02906
 52 O     2.35961   -0.00044   -1.02906
 53 O    -0.00000    0.01438    0.72178
 54 O     0.00000   -0.00084   -1.94212
 55 Ti    0.00000   -0.00060    2.39088
 56 Ti    0.00000   -0.05411   -0.51057
 57 O    -0.73249    0.02470   -0.03519
 58 O     0.73249    0.02470   -0.03519
 59 O    -0.00000    0.04242   -1.20456
 60 O    -0.00000    0.05774    0.29308
 61 Ti    0.00000   -0.03783   -0.52970
 62 Ti   -0.00000    0.02644   -0.59364
 63 O     0.01637    0.00781    0.09019
 64 O    -0.01637    0.00781    0.09019
 65 O     0.00000   -0.02496    0.89733
 66 O     0.00000   -0.11896    0.81020
 67 Ti   -0.00000    0.58320   -0.98806
 68 Ti   -0.00000    0.79189   -1.10590
 69 O    -0.57994   -1.14955    0.69661
 70 O     0.57994   -1.14955    0.69661
 71 O     0.00000   -0.19641    0.17704
 72 O    -0.00000    0.04197   -0.17930
 73 N    -0.00000    0.28517    0.20038
 74 O    -0.00000    0.10046    0.29447
 75 N    -0.00000    0.00111    0.35946

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O O               
            O                     
          O     NN                
           Ti   O TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        O Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.490836   25.896744    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.523483   24.757298    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.724340   24.110051    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.552380   23.737695    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:19:45  -2.17   +inf  -620.110484    4      1      
iter:   2  19:21:33  -2.97  -3.18  -620.189581    3      1      
iter:   3  19:23:21  -3.49  -3.06  -620.134305    3      1      
iter:   4  19:25:11  -3.48  -3.45  -620.111823    3      1      
iter:   5  19:27:01  -3.63  -3.60  -620.133667    3      1      
iter:   6  19:28:51  -4.08  -3.57  -620.121865    3      1      
iter:   7  19:30:41  -4.81  -3.94  -620.122588    2      1      
iter:   8  19:32:31  -4.66  -3.98  -620.119989    3      1      
iter:   9  19:34:21  -4.96  -4.24  -620.118916    2      1      
iter:  10  19:36:11  -5.22  -4.29  -620.120027    2      1      
iter:  11  19:38:00  -5.78  -4.58  -620.119660    1      1      
iter:  12  19:39:49  -6.22  -4.69  -620.119791    2      1      
iter:  13  19:41:36  -6.64  -4.77  -620.119538    2      1      
iter:  14  19:43:22  -6.85  -4.87  -620.119600    2      1      
iter:  15  19:45:09  -6.91  -5.04  -620.119639    2      1      
iter:  16  19:46:55  -7.25  -5.13  -620.119739    2      1      
iter:  17  19:48:42  -7.17  -5.35  -620.119815    2      1      
iter:  18  19:50:29  -7.58  -5.47  -620.119667    2      1      

Converged after 18 iterations.

Dipole moment: (-53.281134, -47.413789, 1.085734) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +664.616601
Potential:     -824.158208
External:        +0.000000
XC:            -492.511307
Entropy (-ST):   -0.361792
Local:          +32.114143
--------------------------
Free energy:   -620.300563
Extrapolated:  -620.119667

Fermi level: -5.73497

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.92808    0.19408
  0   298     -5.79775    0.14489
  0   299     -5.66159    0.07208
  0   300     -5.10186    0.00039

  1   297     -5.98626    0.41113
  1   298     -5.86213    0.34712
  1   299     -5.66100    0.14359
  1   300     -5.10013    0.00078



Forces in eV/Ang:
  0 O    -0.00000    0.00024    1.96477
  1 Ti   -0.00000    0.00052   -3.03906
  2 Ti    0.00000   -0.00108    3.29622
  3 O    -2.35999   -0.00016   -1.02984
  4 O     2.35999   -0.00016   -1.02984
  5 O     0.00000   -0.00631    0.71909
  6 O    -0.00000    0.00406   -1.94299
  7 Ti    0.00000   -0.00224    2.37586
  8 Ti   -0.00000    0.09172   -0.45006
  9 O    -0.69359    0.00991   -0.06703
 10 O     0.69359    0.00991   -0.06703
 11 O    -0.00000    0.02125   -1.18207
 12 O     0.00000   -0.03231    0.31092
 13 Ti    0.00000   -0.02740   -0.54865
 14 Ti    0.00000   -0.06336   -0.60700
 15 O     0.02474    0.02364    0.09929
 16 O    -0.02474    0.02364    0.09929
 17 O    -0.00000    0.05731    0.95417
 18 O    -0.00000    0.12909    0.83648
 19 Ti    0.00000   -0.12239   -0.79619
 20 Ti    0.00000   -1.05179   -1.73923
 21 O    -0.27499    0.15479    0.32406
 22 O     0.27499    0.15479    0.32406
 23 O    -0.00000    0.26103    0.32733
 24 O    -0.00000    0.00093    1.96213
 25 Ti   -0.00000    0.00020   -3.02547
 26 Ti    0.00000   -0.00004    3.29379
 27 O    -2.35961    0.00071   -1.02943
 28 O     2.35961    0.00071   -1.02943
 29 O    -0.00000    0.00549    0.70655
 30 O    -0.00000    0.00281   -1.94016
 31 Ti   -0.00000    0.00764    2.38886
 32 Ti    0.00000   -0.03598   -0.46179
 33 O    -0.72985    0.00622   -0.04341
 34 O     0.72985    0.00622   -0.04341
 35 O    -0.00000    0.02516   -1.17122
 36 O     0.00000   -0.01984    0.36675
 37 Ti   -0.00000    0.11023   -0.56575
 38 Ti   -0.00000    0.04198   -0.60643
 39 O     0.01057   -0.01657    0.08979
 40 O    -0.01057   -0.01657    0.08979
 41 O     0.00000   -0.04136    0.61777
 42 O     0.00000   -0.06293    0.88801
 43 Ti    0.00000   -0.35826   -1.07276
 44 Ti    0.00000   -0.14333   -1.73412
 45 O    -0.35862    0.93138    0.31340
 46 O     0.35862    0.93138    0.31340
 47 O     0.00000   -0.06078    0.67396
 48 O    -0.00000    0.00041    1.96529
 49 Ti    0.00000   -0.00233   -3.02826
 50 Ti   -0.00000    0.00172    3.29531
 51 O    -2.35963   -0.00044   -1.02934
 52 O     2.35963   -0.00044   -1.02934
 53 O    -0.00000    0.01437    0.72175
 54 O     0.00000   -0.00084   -1.94214
 55 Ti    0.00000   -0.00063    2.39124
 56 Ti    0.00000   -0.05402   -0.51037
 57 O    -0.73247    0.02468   -0.03503
 58 O     0.73247    0.02468   -0.03503
 59 O    -0.00000    0.04238   -1.20461
 60 O    -0.00000    0.05747    0.29333
 61 Ti    0.00000   -0.03716   -0.53109
 62 Ti   -0.00000    0.02696   -0.59474
 63 O     0.01650    0.00788    0.09029
 64 O    -0.01650    0.00788    0.09029
 65 O     0.00000   -0.02514    0.89853
 66 O     0.00000   -0.11945    0.81086
 67 Ti   -0.00000    0.58179   -0.98724
 68 Ti   -0.00000    0.79828   -1.10602
 69 O    -0.58461   -1.15518    0.69541
 70 O     0.58461   -1.15518    0.69541
 71 O     0.00000   -0.19892    0.17679
 72 O    -0.00000    0.05952   -0.16313
 73 N    -0.00000    0.23389    0.16351
 74 O    -0.00000    0.09642    0.28132
 75 N    -0.00000    0.02721    0.32714

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O O               
            O                     
          O     NN                
           Ti   O TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O   O Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        O Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.489199   25.917402    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.544695   24.778002    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.746901   24.122729    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.572119   23.759759    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:10:19  -2.15   +inf  -620.119423    4      1      
iter:   2  20:12:07  -2.86  -2.97  -620.274757    3      1      
iter:   3  20:13:57  -3.44  -2.87  -620.162500    3      1      
iter:   4  20:15:45  -3.35  -3.29  -620.106658    3      1      
iter:   5  20:17:33  -3.84  -3.04  -620.154697    3      1      
iter:   6  20:19:21  -3.88  -3.45  -620.145978    3      1      
iter:   7  20:21:07  -4.49  -3.63  -620.139357    3      1      
iter:   8  20:22:54  -4.52  -3.87  -620.134929    3      1      
iter:   9  20:24:40  -4.78  -4.17  -620.133778    2      1      
iter:  10  20:26:26  -5.16  -4.23  -620.134447    2      1      
iter:  11  20:28:13  -5.52  -4.60  -620.134647    2      1      
iter:  12  20:30:01  -6.06  -4.65  -620.134536    2      1      
iter:  13  20:31:48  -6.32  -4.75  -620.134842    2      1      
iter:  14  20:33:34  -6.68  -4.85  -620.134485    2      1      
iter:  15  20:35:21  -6.52  -4.88  -620.134944    2      1      
iter:  16  20:37:07  -6.93  -4.80  -620.134936    2      1      
iter:  17  20:38:53  -6.90  -4.85  -620.134741    2      1      
iter:  18  20:40:40  -7.66  -5.19  -620.134695    2      1      

Converged after 18 iterations.

Dipole moment: (-53.281134, -47.400916, 1.083528) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +663.964134
Potential:     -823.666865
External:        +0.000000
XC:            -492.366756
Entropy (-ST):   -0.361587
Local:          +32.115585
--------------------------
Free energy:   -620.315488
Extrapolated:  -620.134695

Fermi level: -5.73681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.93006    0.19412
  0   298     -5.79938    0.14478
  0   299     -5.66334    0.07203
  0   300     -5.09833    0.00037

  1   297     -5.98828    0.41118
  1   298     -5.86394    0.34709
  1   299     -5.66265    0.14340
  1   300     -5.09665    0.00074



Forces in eV/Ang:
  0 O    -0.00000    0.00025    1.96550
  1 Ti   -0.00000    0.00050   -3.03838
  2 Ti    0.00000   -0.00109    3.29668
  3 O    -2.36006   -0.00015   -1.02960
  4 O     2.36006   -0.00015   -1.02960
  5 O     0.00000   -0.00630    0.71946
  6 O    -0.00000    0.00408   -1.94299
  7 Ti    0.00000   -0.00252    2.37553
  8 Ti   -0.00000    0.09164   -0.45061
  9 O    -0.69370    0.00990   -0.06711
 10 O     0.69370    0.00990   -0.06711
 11 O    -0.00000    0.02126   -1.18216
 12 O     0.00000   -0.03225    0.31129
 13 Ti    0.00000   -0.02654   -0.54931
 14 Ti    0.00000   -0.06371   -0.60599
 15 O     0.02486    0.02300    0.09904
 16 O    -0.02486    0.02300    0.09904
 17 O    -0.00000    0.05756    0.95363
 18 O    -0.00000    0.12851    0.83594
 19 Ti    0.00000   -0.12014   -0.79486
 20 Ti    0.00000   -1.04750   -1.73113
 21 O    -0.27588    0.15267    0.32343
 22 O     0.27588    0.15267    0.32343
 23 O    -0.00000    0.26270    0.32524
 24 O    -0.00000    0.00091    1.96290
 25 Ti   -0.00000    0.00018   -3.02483
 26 Ti    0.00000   -0.00000    3.29430
 27 O    -2.35968    0.00071   -1.02919
 28 O     2.35968    0.00071   -1.02919
 29 O    -0.00000    0.00549    0.70698
 30 O    -0.00000    0.00277   -1.94014
 31 Ti   -0.00000    0.00780    2.38842
 32 Ti    0.00000   -0.03577   -0.46259
 33 O    -0.72996    0.00627   -0.04352
 34 O     0.72996    0.00627   -0.04352
 35 O    -0.00000    0.02520   -1.17110
 36 O     0.00000   -0.01960    0.36792
 37 Ti   -0.00000    0.10778   -0.56758
 38 Ti   -0.00000    0.04196   -0.60708
 39 O     0.01096   -0.01611    0.08952
 40 O    -0.01096   -0.01611    0.08952
 41 O     0.00000   -0.04061    0.62095
 42 O     0.00000   -0.06197    0.88863
 43 Ti    0.00000   -0.36111   -1.06988
 44 Ti    0.00000   -0.17542   -1.63222
 45 O    -0.38267    0.94787    0.33677
 46 O     0.38267    0.94787    0.33677
 47 O     0.00000   -0.05788    0.67343
 48 O    -0.00000    0.00041    1.96604
 49 Ti    0.00000   -0.00230   -3.02754
 50 Ti   -0.00000    0.00169    3.29584
 51 O    -2.35970   -0.00044   -1.02908
 52 O     2.35970   -0.00044   -1.02908
 53 O    -0.00000    0.01435    0.72209
 54 O     0.00000   -0.00082   -1.94213
 55 Ti    0.00000   -0.00051    2.39102
 56 Ti    0.00000   -0.05412   -0.51088
 57 O    -0.73262    0.02464   -0.03504
 58 O     0.73262    0.02464   -0.03504
 59 O    -0.00000    0.04234   -1.20453
 60 O    -0.00000    0.05721    0.29399
 61 Ti    0.00000   -0.03625   -0.53318
 62 Ti   -0.00000    0.02748   -0.59596
 63 O     0.01683    0.00799    0.09024
 64 O    -0.01683    0.00799    0.09024
 65 O     0.00000   -0.02547    0.90048
 66 O     0.00000   -0.12030    0.81188
 67 Ti   -0.00000    0.58059   -0.98584
 68 Ti   -0.00000    0.80686   -1.10652
 69 O    -0.59111   -1.16305    0.69419
 70 O     0.59111   -1.16305    0.69419
 71 O     0.00000   -0.20198    0.17527
 72 O    -0.00000    0.11906   -0.27970
 73 N    -0.00000    0.15890    0.23056
 74 O    -0.00000    0.07218    0.22283
 75 N    -0.00000    0.09380    0.26360

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O O               
            O                     
          O     NN                
           Ti   O TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O   O Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        O Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.488934   25.931005    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.571653   24.793545    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.761997   24.142256    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.586669   23.785437    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:12:14  -2.21   +inf  -620.130725    4      1      
iter:   2  21:14:02  -2.91  -2.99  -620.277837    3      1      
iter:   3  21:15:50  -3.45  -2.89  -620.172056    3      1      
iter:   4  21:17:39  -3.58  -3.34  -620.137952    3      1      
iter:   5  21:19:29  -3.80  -3.45  -620.170452    3      1      
iter:   6  21:21:19  -3.83  -3.41  -620.149572    3      1      
iter:   7  21:23:09  -4.66  -3.93  -620.156470    2      1      
iter:   8  21:24:58  -4.70  -3.74  -620.149197    2      1      
iter:   9  21:26:47  -4.73  -4.15  -620.148119    2      1      
iter:  10  21:28:36  -5.26  -4.33  -620.147976    2      1      
iter:  11  21:30:25  -5.47  -4.40  -620.148607    2      1      
iter:  12  21:32:13  -5.99  -4.56  -620.148302    2      1      
iter:  13  21:34:02  -6.23  -4.70  -620.148524    2      1      
iter:  14  21:35:50  -6.48  -4.87  -620.148287    2      1      
iter:  15  21:37:39  -6.72  -4.98  -620.148652    2      1      
iter:  16  21:39:26  -7.08  -4.98  -620.148452    1      1      
iter:  17  21:41:12  -7.43  -5.31  -620.148469    2      1      

Converged after 17 iterations.

Dipole moment: (-53.281208, -47.382274, 1.081315) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +663.379858
Potential:     -823.206251
External:        +0.000000
XC:            -492.258925
Entropy (-ST):   -0.360644
Local:          +32.117172
--------------------------
Free energy:   -620.328791
Extrapolated:  -620.148469

Fermi level: -5.73890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.93219    0.19412
  0   298     -5.80231    0.14520
  0   299     -5.66507    0.07186
  0   300     -5.07940    0.00030

  1   297     -5.99036    0.41118
  1   298     -5.86680    0.34768
  1   299     -5.66430    0.14297
  1   300     -5.07776    0.00060



Forces in eV/Ang:
  0 O    -0.00000    0.00026    1.96577
  1 Ti   -0.00000    0.00048   -3.03865
  2 Ti    0.00000   -0.00111    3.29637
  3 O    -2.36009   -0.00016   -1.02943
  4 O     2.36009   -0.00016   -1.02943
  5 O     0.00000   -0.00629    0.72012
  6 O    -0.00000    0.00408   -1.94260
  7 Ti    0.00000   -0.00274    2.37524
  8 Ti   -0.00000    0.09152   -0.45346
  9 O    -0.69429    0.00980   -0.06688
 10 O     0.69429    0.00980   -0.06688
 11 O    -0.00000    0.02128   -1.18156
 12 O     0.00000   -0.03247    0.31455
 13 Ti    0.00000   -0.02449   -0.55387
 14 Ti    0.00000   -0.06400   -0.60883
 15 O     0.02481    0.02198    0.10013
 16 O    -0.02481    0.02198    0.10013
 17 O    -0.00000    0.05775    0.95776
 18 O    -0.00000    0.12796    0.84022
 19 Ti    0.00000   -0.11613   -0.79797
 20 Ti    0.00000   -1.04480   -1.72690
 21 O    -0.27717    0.14944    0.32221
 22 O     0.27717    0.14944    0.32221
 23 O    -0.00000    0.26547    0.32337
 24 O    -0.00000    0.00091    1.96322
 25 Ti   -0.00000    0.00014   -3.02516
 26 Ti   -0.00000    0.00004    3.29404
 27 O    -2.35970    0.00072   -1.02903
 28 O     2.35970    0.00072   -1.02903
 29 O    -0.00000    0.00552    0.70790
 30 O    -0.00000    0.00282   -1.93973
 31 Ti   -0.00000    0.00786    2.38802
 32 Ti    0.00000   -0.03565   -0.46613
 33 O    -0.73055    0.00641   -0.04327
 34 O     0.73055    0.00641   -0.04327
 35 O    -0.00000    0.02534   -1.17019
 36 O     0.00000   -0.01902    0.37260
 37 Ti   -0.00000    0.10455   -0.57287
 38 Ti   -0.00000    0.04139   -0.61263
 39 O     0.01134   -0.01546    0.09059
 40 O    -0.01134   -0.01546    0.09059
 41 O     0.00000   -0.03933    0.62942
 42 O     0.00000   -0.06052    0.89437
 43 Ti    0.00000   -0.36564   -1.07253
 44 Ti    0.00000   -0.23607   -1.48969
 45 O    -0.40745    0.97017    0.35728
 46 O     0.40745    0.97017    0.35728
 47 O     0.00000   -0.05410    0.67436
 48 O    -0.00000    0.00040    1.96633
 49 Ti    0.00000   -0.00223   -3.02783
 50 Ti   -0.00000    0.00167    3.29561
 51 O    -2.35972   -0.00044   -1.02888
 52 O     2.35972   -0.00044   -1.02888
 53 O    -0.00000    0.01430    0.72285
 54 O     0.00000   -0.00088   -1.94173
 55 Ti    0.00000   -0.00035    2.39071
 56 Ti    0.00000   -0.05413   -0.51381
 57 O    -0.73321    0.02459   -0.03473
 58 O     0.73321    0.02459   -0.03473
 59 O    -0.00000    0.04223   -1.20380
 60 O    -0.00000    0.05681    0.29751
 61 Ti    0.00000   -0.03583   -0.54003
 62 Ti   -0.00000    0.02865   -0.60229
 63 O     0.01735    0.00818    0.09141
 64 O    -0.01735    0.00818    0.09141
 65 O     0.00000   -0.02623    0.90906
 66 O     0.00000   -0.12203    0.81799
 67 Ti   -0.00000    0.57990   -0.98835
 68 Ti   -0.00000    0.82488   -1.11400
 69 O    -0.60305   -1.17951    0.69781
 70 O     0.60305   -1.17951    0.69781
 71 O     0.00000   -0.20713    0.17346
 72 O    -0.00000    0.16402   -0.21999
 73 N    -0.00000    0.03806    0.18123
 74 O    -0.00000    0.02389    0.14546
 75 N    -0.00000    0.14367    0.09669

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O O               
            O                     
          O     NN                
           Ti   O TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O   O Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        O Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.490864   25.932819    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.594788   24.799369    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.764617   24.161676    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.590228   23.804702    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:14:43  -2.53   +inf  -620.155549    3      1      
iter:   2  22:16:31  -3.33  -3.29  -620.177713    3      1      
iter:   3  22:18:19  -3.77  -3.40  -620.142103    2      1      
iter:   4  22:20:07  -4.12  -3.38  -620.160486    3      1      
iter:   5  22:21:55  -4.04  -3.73  -620.154498    3      1      
iter:   6  22:23:43  -4.48  -3.96  -620.158689    2      1      
iter:   7  22:25:31  -4.68  -3.96  -620.155315    2      1      
iter:   8  22:27:20  -4.85  -4.21  -620.155030    3      1      
iter:   9  22:29:09  -5.21  -4.44  -620.155411    2      1      
iter:  10  22:30:57  -5.55  -4.55  -620.155204    2      1      
iter:  11  22:32:46  -5.91  -4.64  -620.155689    2      1      
iter:  12  22:34:34  -6.39  -4.71  -620.155501    2      1      
iter:  13  22:36:22  -6.55  -4.79  -620.155676    2      1      
iter:  14  22:38:09  -6.74  -4.95  -620.155471    2      1      
iter:  15  22:39:57  -7.08  -5.16  -620.155494    2      1      
iter:  16  22:41:44  -7.28  -5.17  -620.155459    2      1      
iter:  17  22:43:31  -7.20  -5.28  -620.155412    2      1      
iter:  18  22:45:17  -7.59  -5.50  -620.155547    2      1      

Converged after 18 iterations.

Dipole moment: (-53.281308, -47.367933, 1.081361) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +663.190031
Potential:     -823.044558
External:        +0.000000
XC:            -492.240406
Entropy (-ST):   -0.358973
Local:          +32.118872
--------------------------
Free energy:   -620.335033
Extrapolated:  -620.155547

Fermi level: -5.73866

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.93221    0.19419
  0   298     -5.80359    0.14597
  0   299     -5.66406    0.07148
  0   300     -5.04943    0.00023

  1   297     -5.99031    0.41124
  1   298     -5.86790    0.34869
  1   299     -5.66323    0.14217
  1   300     -5.04780    0.00044



Forces in eV/Ang:
  0 O    -0.00000    0.00028    1.96601
  1 Ti   -0.00000    0.00050   -3.04019
  2 Ti    0.00000   -0.00111    3.29570
  3 O    -2.36032   -0.00016   -1.02944
  4 O     2.36032   -0.00016   -1.02944
  5 O     0.00000   -0.00627    0.72108
  6 O    -0.00000    0.00411   -1.94205
  7 Ti    0.00000   -0.00254    2.37549
  8 Ti   -0.00000    0.09143   -0.45692
  9 O    -0.69497    0.00984   -0.06627
 10 O     0.69497    0.00984   -0.06627
 11 O    -0.00000    0.02133   -1.18009
 12 O     0.00000   -0.03277    0.31912
 13 Ti    0.00000   -0.02222   -0.56078
 14 Ti    0.00000   -0.06437   -0.61590
 15 O     0.02456    0.02129    0.10154
 16 O    -0.02456    0.02129    0.10154
 17 O    -0.00000    0.05757    0.96344
 18 O    -0.00000    0.12755    0.84574
 19 Ti    0.00000   -0.11490   -0.80308
 20 Ti    0.00000   -1.04598   -1.72770
 21 O    -0.27844    0.14568    0.32145
 22 O     0.27844    0.14568    0.32145
 23 O    -0.00000    0.26781    0.32346
 24 O    -0.00000    0.00092    1.96345
 25 Ti    0.00000    0.00005   -3.02679
 26 Ti    0.00000    0.00000    3.29330
 27 O    -2.35994    0.00072   -1.02904
 28 O     2.35994    0.00072   -1.02904
 29 O    -0.00000    0.00551    0.70907
 30 O    -0.00000    0.00281   -1.93916
 31 Ti   -0.00000    0.00756    2.38822
 32 Ti    0.00000   -0.03580   -0.47038
 33 O    -0.73123    0.00645   -0.04262
 34 O     0.73123    0.00645   -0.04262
 35 O    -0.00000    0.02534   -1.16853
 36 O     0.00000   -0.01864    0.37869
 37 Ti   -0.00000    0.10167   -0.58068
 38 Ti   -0.00000    0.04108   -0.62139
 39 O     0.01153   -0.01500    0.09181
 40 O    -0.01153   -0.01500    0.09181
 41 O     0.00000   -0.03811    0.63894
 42 O     0.00000   -0.05879    0.90195
 43 Ti    0.00000   -0.36687   -1.07769
 44 Ti    0.00000   -0.29701   -1.36487
 45 O    -0.42296    0.98897    0.36719
 46 O     0.42296    0.98897    0.36719
 47 O     0.00000   -0.05071    0.67602
 48 O    -0.00000    0.00037    1.96656
 49 Ti    0.00000   -0.00217   -3.02951
 50 Ti   -0.00000    0.00171    3.29488
 51 O    -2.35995   -0.00044   -1.02891
 52 O     2.35995   -0.00044   -1.02891
 53 O    -0.00000    0.01428    0.72379
 54 O     0.00000   -0.00090   -1.94118
 55 Ti    0.00000   -0.00024    2.39077
 56 Ti    0.00000   -0.05392   -0.51744
 57 O    -0.73390    0.02451   -0.03413
 58 O     0.73390    0.02451   -0.03413
 59 O    -0.00000    0.04221   -1.20239
 60 O    -0.00000    0.05664    0.30230
 61 Ti    0.00000   -0.03584   -0.54897
 62 Ti   -0.00000    0.02966   -0.61134
 63 O     0.01760    0.00823    0.09309
 64 O    -0.01760    0.00823    0.09309
 65 O     0.00000   -0.02712    0.91958
 66 O     0.00000   -0.12402    0.82584
 67 Ti   -0.00000    0.57982   -0.99081
 68 Ti   -0.00000    0.84288   -1.12256
 69 O    -0.61567   -1.19684    0.70534
 70 O     0.61567   -1.19684    0.70534
 71 O     0.00000   -0.21247    0.17337
 72 O    -0.00000    0.18369    0.06019
 73 N    -0.00000    0.15097   -0.11621
 74 O    -0.00000    0.06607    0.15418
 75 N    -0.00000    0.19054   -0.04609

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O O               
            O                     
          O     NN                
           Ti   O TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O   O Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        O Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.495948   25.925439    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.623428   24.793415    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.756187   24.186749    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.583885   23.820826    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:11:26  -2.35   +inf  -620.142800    3      1      
iter:   2  23:13:14  -2.78  -2.73  -620.446514    3      1      
iter:   3  23:15:03  -3.48  -2.72  -620.227765    3      1      
iter:   4  23:16:52  -3.64  -3.05  -620.161705    3      1      
iter:   5  23:18:41  -4.13  -3.58  -620.181637    2      1      
iter:   6  23:20:31  -3.63  -3.36  -620.128866    3      1      
iter:   7  23:22:20  -3.96  -2.94  -620.137960    3      1      
iter:   8  23:24:08  -4.17  -3.20  -620.181214    3      1      
iter:   9  23:25:57  -4.87  -3.44  -620.163489    3      1      
iter:  10  23:27:45  -4.75  -3.79  -620.156505    3      1      
iter:  11  23:29:33  -5.31  -4.18  -620.160657    2      1      
iter:  12  23:31:21  -5.63  -4.16  -620.159851    2      1      
iter:  13  23:33:09  -5.96  -4.28  -620.158526    2      1      
iter:  14  23:34:58  -6.12  -4.48  -620.158119    2      1      
iter:  15  23:36:45  -6.27  -4.59  -620.158200    2      1      
iter:  16  23:38:32  -6.50  -4.72  -620.158061    2      1      
iter:  17  23:40:21  -6.98  -5.11  -620.158128    2      1      
iter:  18  23:42:08  -7.38  -5.18  -620.158107    2      1      
iter:  19  23:43:55  -7.43  -5.36  -620.158116    2      1      

Converged after 19 iterations.

Dipole moment: (-53.281424, -47.338336, 1.056776) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +662.569738
Potential:     -822.528887
External:        +0.000000
XC:            -492.136520
Entropy (-ST):   -0.358068
Local:          +32.116588
--------------------------
Free energy:   -620.337149
Extrapolated:  -620.158116

Fermi level: -5.76161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.95497    0.19414
  0   298     -5.82796    0.14668
  0   299     -5.68680    0.07138
  0   300     -5.02333    0.00014

  1   297     -6.01300    0.41116
  1   298     -5.89194    0.34951
  1   299     -5.68594    0.14194
  1   300     -5.02163    0.00027



Forces in eV/Ang:
  0 O    -0.00000    0.00029    1.96673
  1 Ti   -0.00000    0.00054   -3.04049
  2 Ti    0.00000   -0.00109    3.29470
  3 O    -2.36063   -0.00016   -1.02899
  4 O     2.36063   -0.00016   -1.02899
  5 O     0.00000   -0.00623    0.72280
  6 O    -0.00000    0.00413   -1.94079
  7 Ti    0.00000   -0.00239    2.37527
  8 Ti   -0.00000    0.09138   -0.46068
  9 O    -0.69552    0.00985   -0.06567
 10 O     0.69552    0.00985   -0.06567
 11 O    -0.00000    0.02141   -1.17876
 12 O     0.00000   -0.03288    0.32394
 13 Ti    0.00000   -0.01969   -0.56656
 14 Ti    0.00000   -0.06469   -0.61997
 15 O     0.02469    0.02055    0.10287
 16 O    -0.02469    0.02055    0.10287
 17 O    -0.00000    0.05779    0.96829
 18 O    -0.00000    0.12756    0.85000
 19 Ti    0.00000   -0.11153   -0.80284
 20 Ti    0.00000   -1.05046   -1.72386
 21 O    -0.28068    0.14177    0.31804
 22 O     0.28068    0.14177    0.31804
 23 O    -0.00000    0.27177    0.31921
 24 O    -0.00000    0.00092    1.96414
 25 Ti    0.00000   -0.00002   -3.02717
 26 Ti    0.00000   -0.00003    3.29225
 27 O    -2.36023    0.00073   -1.02859
 28 O     2.36023    0.00073   -1.02859
 29 O    -0.00000    0.00549    0.71106
 30 O    -0.00000    0.00281   -1.93790
 31 Ti   -0.00000    0.00737    2.38797
 32 Ti    0.00000   -0.03592   -0.47505
 33 O    -0.73180    0.00654   -0.04197
 34 O     0.73180    0.00654   -0.04197
 35 O    -0.00000    0.02537   -1.16690
 36 O     0.00000   -0.01816    0.38535
 37 Ti   -0.00000    0.09746   -0.58753
 38 Ti   -0.00000    0.04027   -0.62814
 39 O     0.01223   -0.01433    0.09308
 40 O    -0.01223   -0.01433    0.09308
 41 O     0.00000   -0.03684    0.65056
 42 O     0.00000   -0.05701    0.90806
 43 Ti    0.00000   -0.36996   -1.07827
 44 Ti    0.00000   -0.36990   -1.23586
 45 O    -0.43635    1.00964    0.36802
 46 O     0.43635    1.00964    0.36802
 47 O     0.00000   -0.04736    0.67327
 48 O    -0.00000    0.00035    1.96729
 49 Ti    0.00000   -0.00213   -3.02996
 50 Ti   -0.00000    0.00172    3.29384
 51 O    -2.36025   -0.00046   -1.02848
 52 O     2.36025   -0.00046   -1.02848
 53 O    -0.00000    0.01425    0.72556
 54 O     0.00000   -0.00092   -1.93994
 55 Ti    0.00000   -0.00020    2.39040
 56 Ti    0.00000   -0.05375   -0.52135
 57 O    -0.73447    0.02440   -0.03354
 58 O     0.73447    0.02440   -0.03354
 59 O    -0.00000    0.04217   -1.20101
 60 O    -0.00000    0.05621    0.30734
 61 Ti    0.00000   -0.03479   -0.55801
 62 Ti   -0.00000    0.03109   -0.61832
 63 O     0.01846    0.00815    0.09460
 64 O    -0.01846    0.00815    0.09460
 65 O     0.00000   -0.02840    0.92989
 66 O     0.00000   -0.12640    0.83202
 67 Ti   -0.00000    0.57997   -0.98800
 68 Ti   -0.00000    0.86846   -1.12942
 69 O    -0.63304   -1.21987    0.71577
 70 O     0.63304   -1.21987    0.71577
 71 O     0.00000   -0.21952    0.16813
 72 O    -0.00000    0.22674    0.02723
 73 N     0.00000   -0.01360   -0.11191
 74 O     0.00000   -0.07290    0.13586
 75 N    -0.00000    0.44037   -0.16511

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O O               
            O                     
          O     NN                
           Ti   O TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O   O Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        O Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.501656   25.928970    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.638602   24.798959    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.758749   24.195255    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.589047   23.828345    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:07:16  -3.00   +inf  -620.185672    3      1      
iter:   2  00:09:05  -3.74  -3.38  -620.136401    3      1      
iter:   3  00:10:51  -4.22  -3.16  -620.166470    3      1      
iter:   4  00:12:39  -4.52  -3.79  -620.160659    3      1      
iter:   5  00:14:28  -4.45  -4.08  -620.160228    3      1      
iter:   6  00:16:15  -5.08  -4.28  -620.160336    2      1      
iter:   7  00:18:04  -5.34  -4.36  -620.160273    2      1      
iter:   8  00:19:53  -5.37  -4.50  -620.160467    2      1      
iter:   9  00:21:42  -5.81  -4.65  -620.159554    2      1      
iter:  10  00:23:30  -6.14  -4.63  -620.160168    2      1      
iter:  11  00:25:21  -6.50  -4.79  -620.160103    2      1      
iter:  12  00:27:11  -6.63  -4.89  -620.160254    2      1      
iter:  13  00:29:03  -6.93  -5.03  -620.160256    2      1      
iter:  14  00:30:54  -7.45  -5.08  -620.160216    2      1      

Converged after 14 iterations.

Dipole moment: (-53.281476, -47.327529, 1.058660) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +662.731469
Potential:     -822.646552
External:        +0.000000
XC:            -492.183735
Entropy (-ST):   -0.357249
Local:          +32.117227
--------------------------
Free energy:   -620.338840
Extrapolated:  -620.160216

Fermi level: -5.75970

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.95322    0.19419
  0   298     -5.82692    0.14711
  0   299     -5.68434    0.07112
  0   300     -5.00903    0.00012

  1   297     -6.01123    0.41120
  1   298     -5.89078    0.35007
  1   299     -5.68343    0.14136
  1   300     -5.00726    0.00024



Forces in eV/Ang:
  0 O    -0.00000    0.00030    1.96686
  1 Ti   -0.00000    0.00053   -3.04162
  2 Ti    0.00000   -0.00110    3.29436
  3 O    -2.36034   -0.00016   -1.02920
  4 O     2.36034   -0.00016   -1.02920
  5 O     0.00000   -0.00622    0.72255
  6 O    -0.00000    0.00414   -1.94089
  7 Ti    0.00000   -0.00234    2.37478
  8 Ti   -0.00000    0.09131   -0.46291
  9 O    -0.69602    0.00986   -0.06564
 10 O     0.69602    0.00986   -0.06564
 11 O    -0.00000    0.02144   -1.17813
 12 O     0.00000   -0.03304    0.32599
 13 Ti    0.00000   -0.01908   -0.57043
 14 Ti    0.00000   -0.06494   -0.62405
 15 O     0.02457    0.02041    0.10366
 16 O    -0.02457    0.02041    0.10366
 17 O    -0.00000    0.05803    0.97213
 18 O    -0.00000    0.12778    0.85300
 19 Ti    0.00000   -0.11169   -0.80643
 20 Ti    0.00000   -1.05348   -1.72447
 21 O    -0.28114    0.14110    0.31708
 22 O     0.28114    0.14110    0.31708
 23 O    -0.00000    0.27417    0.31854
 24 O    -0.00000    0.00093    1.96431
 25 Ti    0.00000   -0.00006   -3.02832
 26 Ti    0.00000   -0.00003    3.29191
 27 O    -2.35994    0.00074   -1.02879
 28 O     2.35994    0.00074   -1.02879
 29 O    -0.00000    0.00549    0.71088
 30 O    -0.00000    0.00281   -1.93801
 31 Ti   -0.00000    0.00726    2.38743
 32 Ti    0.00000   -0.03595   -0.47766
 33 O    -0.73228    0.00656   -0.04193
 34 O     0.73228    0.00656   -0.04193
 35 O    -0.00000    0.02534   -1.16627
 36 O     0.00000   -0.01813    0.38796
 37 Ti   -0.00000    0.09688   -0.59179
 38 Ti   -0.00000    0.04034   -0.63285
 39 O     0.01237   -0.01430    0.09382
 40 O    -0.01237   -0.01430    0.09382
 41 O     0.00000   -0.03666    0.65477
 42 O     0.00000   -0.05695    0.91207
 43 Ti    0.00000   -0.37152   -1.08188
 44 Ti    0.00000   -0.38349   -1.21903
 45 O    -0.44490    1.01850    0.37608
 46 O     0.44490    1.01850    0.37608
 47 O     0.00000   -0.04693    0.67529
 48 O    -0.00000    0.00034    1.96741
 49 Ti    0.00000   -0.00209   -3.03112
 50 Ti   -0.00000    0.00174    3.29349
 51 O    -2.35994   -0.00046   -1.02868
 52 O     2.35994   -0.00046   -1.02868
 53 O    -0.00000    0.01424    0.72528
 54 O     0.00000   -0.00093   -1.94006
 55 Ti    0.00000   -0.00014    2.38980
 56 Ti    0.00000   -0.05368   -0.52364
 57 O    -0.73495    0.02436   -0.03352
 58 O     0.73495    0.02436   -0.03352
 59 O    -0.00000    0.04220   -1.20051
 60 O    -0.00000    0.05632    0.30937
 61 Ti    0.00000   -0.03494   -0.56212
 62 Ti   -0.00000    0.03143   -0.62280
 63 O     0.01852    0.00815    0.09547
 64 O    -0.01852    0.00815    0.09547
 65 O     0.00000   -0.02868    0.93470
 66 O     0.00000   -0.12707    0.83582
 67 Ti   -0.00000    0.58155   -0.99178
 68 Ti   -0.00000    0.87569   -1.13406
 69 O    -0.63733   -1.22674    0.71904
 70 O     0.63733   -1.22674    0.71904
 71 O     0.00000   -0.22182    0.16746
 72 O    -0.00000    0.25336    0.17551
 73 N     0.00000   -0.10813   -0.23407
 74 O    -0.00000    0.01690    0.12440
 75 N    -0.00000    0.38902   -0.23694

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.514727   25.947111    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.665181   24.818070    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.775264   24.204291    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.609032   23.841642    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:08:01  -2.28   +inf  -620.208070    3      1      
iter:   2  01:09:50  -3.13  -3.20  -620.145503    2      1      
iter:   3  01:11:40  -3.65  -3.05  -620.183173    3      1      
iter:   4  01:13:31  -3.78  -3.46  -620.170105    3      1      
iter:   5  01:15:20  -3.83  -3.77  -620.170978    3      1      
iter:   6  01:17:09  -4.09  -3.85  -620.166667    3      1      
iter:   7  01:18:59  -4.93  -4.07  -620.165361    3      1      
iter:   8  01:20:48  -4.77  -4.14  -620.166652    3      1      
iter:   9  01:22:38  -5.46  -4.34  -620.166035    2      1      
iter:  10  01:24:28  -5.63  -4.37  -620.166406    2      1      
iter:  11  01:26:18  -6.08  -4.69  -620.166321    2      1      
iter:  12  01:28:08  -6.37  -4.71  -620.166854    2      1      
iter:  13  01:29:59  -6.76  -4.81  -620.166254    2      1      
iter:  14  01:31:50  -6.86  -4.95  -620.166511    2      1      
iter:  15  01:33:41  -7.29  -5.10  -620.166518    1      1      
iter:  16  01:35:32  -7.50  -5.23  -620.166536    2      1      

Converged after 16 iterations.

Dipole moment: (-53.281496, -47.307495, 1.061990) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +662.855987
Potential:     -822.740724
External:        +0.000000
XC:            -492.219057
Entropy (-ST):   -0.356830
Local:          +32.115673
--------------------------
Free energy:   -620.344951
Extrapolated:  -620.166536

Fermi level: -5.75661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.95018    0.19420
  0   298     -5.82446    0.14743
  0   299     -5.68079    0.07090
  0   300     -5.00274    0.00012

  1   297     -6.00816    0.41121
  1   298     -5.88826    0.35049
  1   299     -5.67976    0.14081
  1   300     -5.00088    0.00023



Forces in eV/Ang:
  0 O    -0.00000    0.00031    1.96690
  1 Ti   -0.00000    0.00051   -3.04187
  2 Ti    0.00000   -0.00111    3.29419
  3 O    -2.36056   -0.00016   -1.02927
  4 O     2.36056   -0.00016   -1.02927
  5 O     0.00000   -0.00623    0.72304
  6 O    -0.00000    0.00415   -1.94057
  7 Ti    0.00000   -0.00261    2.37478
  8 Ti   -0.00000    0.09124   -0.46478
  9 O    -0.69637    0.00977   -0.06529
 10 O     0.69637    0.00977   -0.06529
 11 O    -0.00000    0.02145   -1.17725
 12 O     0.00000   -0.03337    0.32839
 13 Ti    0.00000   -0.01907   -0.57406
 14 Ti    0.00000   -0.06524   -0.62763
 15 O     0.02429    0.02006    0.10454
 16 O    -0.02429    0.02006    0.10454
 17 O    -0.00000    0.05859    0.97658
 18 O    -0.00000    0.12851    0.85687
 19 Ti    0.00000   -0.11057   -0.80823
 20 Ti    0.00000   -1.05822   -1.72395
 21 O    -0.28197    0.14052    0.31671
 22 O     0.28197    0.14052    0.31671
 23 O    -0.00000    0.27781    0.31696
 24 O    -0.00000    0.00092    1.96436
 25 Ti    0.00000   -0.00006   -3.02863
 26 Ti    0.00000    0.00000    3.29177
 27 O    -2.36016    0.00074   -1.02886
 28 O     2.36016    0.00074   -1.02886
 29 O    -0.00000    0.00551    0.71150
 30 O    -0.00000    0.00285   -1.93767
 31 Ti   -0.00000    0.00738    2.38731
 32 Ti    0.00000   -0.03578   -0.47968
 33 O    -0.73263    0.00664   -0.04160
 34 O     0.73263    0.00664   -0.04160
 35 O    -0.00000    0.02544   -1.16517
 36 O     0.00000   -0.01783    0.39086
 37 Ti   -0.00000    0.09702   -0.59572
 38 Ti   -0.00000    0.04052   -0.63765
 39 O     0.01218   -0.01406    0.09474
 40 O    -0.01218   -0.01406    0.09474
 41 O     0.00000   -0.03652    0.65743
 42 O     0.00000   -0.05715    0.91682
 43 Ti    0.00000   -0.37661   -1.08428
 44 Ti    0.00000   -0.37865   -1.24140
 45 O    -0.46149    1.03083    0.39632
 46 O     0.46149    1.03083    0.39632
 47 O     0.00000   -0.04601    0.67922
 48 O    -0.00000    0.00034    1.96746
 49 Ti    0.00000   -0.00206   -3.03135
 50 Ti   -0.00000    0.00171    3.29338
 51 O    -2.36017   -0.00046   -1.02873
 52 O     2.36017   -0.00046   -1.02873
 53 O    -0.00000    0.01421    0.72586
 54 O     0.00000   -0.00097   -1.93973
 55 Ti    0.00000    0.00001    2.38988
 56 Ti    0.00000   -0.05377   -0.52541
 57 O    -0.73529    0.02436   -0.03309
 58 O     0.73529    0.02436   -0.03309
 59 O    -0.00000    0.04214   -1.19957
 60 O    -0.00000    0.05637    0.31184
 61 Ti    0.00000   -0.03518   -0.56561
 62 Ti   -0.00000    0.03175   -0.62731
 63 O     0.01831    0.00813    0.09634
 64 O    -0.01831    0.00813    0.09634
 65 O     0.00000   -0.02870    0.93905
 66 O     0.00000   -0.12803    0.83995
 67 Ti   -0.00000    0.58454   -0.99620
 68 Ti   -0.00000    0.88268   -1.13833
 69 O    -0.63929   -1.23100    0.72083
 70 O     0.63929   -1.23100    0.72083
 71 O     0.00000   -0.22516    0.16675
 72 O    -0.00000    0.32098    0.17424
 73 N     0.00000   -0.15856   -0.17665
 74 O    -0.00000    0.26626    0.15917
 75 N    -0.00000    0.21525   -0.27994

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.527663   25.968305    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.690428   24.840150    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.796873   24.211728    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.630946   23.855463    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:18:19  -2.21   +inf  -620.188201    4      1      
iter:   2  02:20:12  -3.11  -3.39  -620.166387    3      1      
iter:   3  02:22:07  -3.67  -3.40  -620.190439    3      1      
iter:   4  02:24:00  -3.43  -3.41  -620.175320    3      1      
iter:   5  02:25:55  -4.28  -3.78  -620.170656    3      1      
iter:   6  02:27:49  -4.25  -4.00  -620.170612    3      1      
iter:   7  02:29:42  -4.51  -4.11  -620.169556    3      1      
iter:   8  02:31:35  -5.00  -4.22  -620.169582    2      1      
iter:   9  02:33:27  -5.35  -4.26  -620.169573    2      1      
iter:  10  02:35:17  -5.61  -4.60  -620.170661    2      1      
iter:  11  02:37:06  -6.05  -4.54  -620.170093    2      1      
iter:  12  02:38:56  -6.43  -4.78  -620.170128    2      1      
iter:  13  02:40:47  -6.58  -4.84  -620.170188    2      1      
iter:  14  02:42:38  -6.56  -4.91  -620.170204    2      1      
iter:  15  02:44:28  -6.95  -5.12  -620.170087    2      1      
iter:  16  02:46:17  -7.51  -5.16  -620.170179    2      1      

Converged after 16 iterations.

Dipole moment: (-53.281504, -47.290983, 1.064197) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +662.738063
Potential:     -822.654041
External:        +0.000000
XC:            -492.191214
Entropy (-ST):   -0.356770
Local:          +32.115398
--------------------------
Free energy:   -620.348564
Extrapolated:  -620.170179

Fermi level: -5.75447

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.94812    0.19422
  0   298     -5.82245    0.14749
  0   299     -5.67836    0.07076
  0   300     -5.00199    0.00012

  1   297     -6.00609    0.41123
  1   298     -5.88631    0.35063
  1   299     -5.67725    0.14044
  1   300     -5.00007    0.00024



Forces in eV/Ang:
  0 O    -0.00000    0.00031    1.96693
  1 Ti   -0.00000    0.00052   -3.04201
  2 Ti    0.00000   -0.00111    3.29437
  3 O    -2.36053   -0.00016   -1.02929
  4 O     2.36053   -0.00016   -1.02929
  5 O     0.00000   -0.00622    0.72322
  6 O    -0.00000    0.00415   -1.94061
  7 Ti    0.00000   -0.00239    2.37475
  8 Ti   -0.00000    0.09132   -0.46514
  9 O    -0.69649    0.00982   -0.06526
 10 O     0.69649    0.00982   -0.06526
 11 O    -0.00000    0.02147   -1.17716
 12 O     0.00000   -0.03338    0.32932
 13 Ti    0.00000   -0.01851   -0.57471
 14 Ti    0.00000   -0.06493   -0.62719
 15 O     0.02424    0.02006    0.10498
 16 O    -0.02424    0.02006    0.10498
 17 O    -0.00000    0.05952    0.97855
 18 O    -0.00000    0.12913    0.85893
 19 Ti    0.00000   -0.10713   -0.80812
 20 Ti    0.00000   -1.06037   -1.72076
 21 O    -0.28273    0.14061    0.31647
 22 O     0.28273    0.14061    0.31647
 23 O    -0.00000    0.28047    0.31414
 24 O    -0.00000    0.00093    1.96439
 25 Ti    0.00000   -0.00009   -3.02875
 26 Ti    0.00000   -0.00003    3.29191
 27 O    -2.36013    0.00074   -1.02888
 28 O     2.36013    0.00074   -1.02888
 29 O    -0.00000    0.00549    0.71168
 30 O    -0.00000    0.00285   -1.93771
 31 Ti   -0.00000    0.00717    2.38736
 32 Ti    0.00000   -0.03606   -0.48030
 33 O    -0.73276    0.00662   -0.04151
 34 O     0.73276    0.00662   -0.04151
 35 O    -0.00000    0.02541   -1.16500
 36 O     0.00000   -0.01784    0.39175
 37 Ti   -0.00000    0.09677   -0.59627
 38 Ti   -0.00000    0.03938   -0.63839
 39 O     0.01218   -0.01402    0.09535
 40 O    -0.01218   -0.01402    0.09535
 41 O     0.00000   -0.03692    0.65816
 42 O     0.00000   -0.05795    0.91892
 43 Ti    0.00000   -0.38171   -1.08452
 44 Ti    0.00000   -0.37280   -1.24613
 45 O    -0.47831    1.04120    0.41608
 46 O     0.47831    1.04120    0.41608
 47 O     0.00000   -0.04524    0.67994
 48 O    -0.00000    0.00034    1.96747
 49 Ti    0.00000   -0.00204   -3.03154
 50 Ti   -0.00000    0.00174    3.29352
 51 O    -2.36013   -0.00046   -1.02877
 52 O     2.36013   -0.00046   -1.02877
 53 O    -0.00000    0.01422    0.72601
 54 O     0.00000   -0.00097   -1.93978
 55 Ti    0.00000    0.00000    2.38957
 56 Ti    0.00000   -0.05357   -0.52606
 57 O    -0.73542    0.02433   -0.03316
 58 O     0.73542    0.02433   -0.03316
 59 O    -0.00000    0.04217   -1.19950
 60 O    -0.00000    0.05650    0.31256
 61 Ti    0.00000   -0.03574   -0.56603
 62 Ti   -0.00000    0.03268   -0.62828
 63 O     0.01833    0.00808    0.09669
 64 O    -0.01833    0.00808    0.09669
 65 O     0.00000   -0.02819    0.94046
 66 O     0.00000   -0.12818    0.84117
 67 Ti   -0.00000    0.58502   -0.99781
 68 Ti   -0.00000    0.88740   -1.13924
 69 O    -0.64086   -1.23327    0.71992
 70 O     0.64086   -1.23327    0.71992
 71 O     0.00000   -0.22709    0.16595
 72 O    -0.00000    0.37593    0.11868
 73 N     0.00000   -0.26766   -0.13720
 74 O    -0.00000    0.28212    0.18454
 75 N    -0.00000    0.16041   -0.27786

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.542375   25.991111    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.712786   24.863595    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.819292   24.215592    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.654247   23.867165    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:25:04  -2.18   +inf  -620.224319    4      1      
iter:   2  03:26:57  -3.06  -3.16  -620.154348    2      1      
iter:   3  03:28:52  -3.61  -2.99  -620.194176    3      1      
iter:   4  03:30:44  -3.58  -3.44  -620.174960    3      1      
iter:   5  03:32:34  -3.92  -3.84  -620.180608    3      1      
iter:   6  03:34:24  -4.05  -3.82  -620.176306    3      1      
iter:   7  03:36:14  -4.87  -4.04  -620.173236    2      1      
iter:   8  03:38:05  -4.70  -4.05  -620.175601    3      1      
iter:   9  03:39:56  -5.41  -4.29  -620.175107    2      1      
iter:  10  03:41:45  -5.72  -4.34  -620.175494    2      1      
iter:  11  03:43:35  -6.06  -4.68  -620.175426    2      1      
iter:  12  03:45:25  -6.16  -4.76  -620.175904    2      1      
iter:  13  03:47:15  -6.63  -4.79  -620.175548    2      1      
iter:  14  03:49:04  -6.70  -4.98  -620.175612    2      1      
iter:  15  03:50:54  -7.20  -4.96  -620.175675    2      1      
iter:  16  03:52:44  -7.23  -5.06  -620.175868    2      1      
iter:  17  03:54:34  -7.94  -5.32  -620.175733    2      1      

Converged after 17 iterations.

Dipole moment: (-53.281509, -47.278521, 1.072161) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +662.807726
Potential:     -822.715917
External:        +0.000000
XC:            -492.201778
Entropy (-ST):   -0.356839
Local:          +32.112655
--------------------------
Free energy:   -620.354152
Extrapolated:  -620.175733

Fermi level: -5.74711

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.94078    0.19422
  0   298     -5.81519    0.14754
  0   299     -5.67073    0.07062
  0   300     -5.00272    0.00013

  1   297     -5.99873    0.41123
  1   298     -5.87908    0.35072
  1   299     -5.66954    0.14010
  1   300     -5.00076    0.00025



Forces in eV/Ang:
  0 O    -0.00000    0.00031    1.96673
  1 Ti   -0.00000    0.00052   -3.04206
  2 Ti    0.00000   -0.00112    3.29461
  3 O    -2.36063   -0.00016   -1.02934
  4 O     2.36063   -0.00016   -1.02934
  5 O     0.00000   -0.00622    0.72330
  6 O    -0.00000    0.00416   -1.94053
  7 Ti    0.00000   -0.00254    2.37468
  8 Ti   -0.00000    0.09126   -0.46607
  9 O    -0.69658    0.00983   -0.06516
 10 O     0.69658    0.00983   -0.06516
 11 O    -0.00000    0.02148   -1.17687
 12 O     0.00000   -0.03358    0.33001
 13 Ti    0.00000   -0.01908   -0.57675
 14 Ti    0.00000   -0.06541   -0.63002
 15 O     0.02413    0.01990    0.10514
 16 O    -0.02413    0.01990    0.10514
 17 O    -0.00000    0.05996    0.98115
 18 O    -0.00000    0.12960    0.86022
 19 Ti    0.00000   -0.10834   -0.80885
 20 Ti    0.00000   -1.06426   -1.72067
 21 O    -0.28321    0.14089    0.31662
 22 O     0.28321    0.14089    0.31662
 23 O    -0.00000    0.28303    0.31337
 24 O    -0.00000    0.00092    1.96419
 25 Ti    0.00000   -0.00009   -3.02882
 26 Ti    0.00000   -0.00001    3.29216
 27 O    -2.36023    0.00074   -1.02893
 28 O     2.36023    0.00074   -1.02893
 29 O    -0.00000    0.00548    0.71173
 30 O    -0.00000    0.00282   -1.93762
 31 Ti   -0.00000    0.00723    2.38718
 32 Ti    0.00000   -0.03589   -0.48112
 33 O    -0.73284    0.00662   -0.04144
 34 O     0.73284    0.00662   -0.04144
 35 O    -0.00000    0.02540   -1.16464
 36 O     0.00000   -0.01784    0.39240
 37 Ti   -0.00000    0.09772   -0.59881
 38 Ti   -0.00000    0.04032   -0.64139
 39 O     0.01208   -0.01395    0.09550
 40 O    -0.01208   -0.01395    0.09550
 41 O     0.00000   -0.03716    0.65740
 42 O     0.00000   -0.05834    0.92104
 43 Ti    0.00000   -0.38420   -1.08469
 44 Ti    0.00000   -0.35493   -1.26933
 45 O    -0.49256    1.04928    0.43570
 46 O     0.49256    1.04928    0.43570
 47 O     0.00000   -0.04508    0.68337
 48 O    -0.00000    0.00034    1.96729
 49 Ti    0.00000   -0.00204   -3.03157
 50 Ti   -0.00000    0.00173    3.29378
 51 O    -2.36023   -0.00047   -1.02881
 52 O     2.36023   -0.00047   -1.02881
 53 O    -0.00000    0.01423    0.72605
 54 O     0.00000   -0.00096   -1.93971
 55 Ti   -0.00000    0.00009    2.38962
 56 Ti    0.00000   -0.05368   -0.52682
 57 O    -0.73552    0.02433   -0.03300
 58 O     0.73552    0.02433   -0.03300
 59 O    -0.00000    0.04216   -1.19926
 60 O    -0.00000    0.05674    0.31329
 61 Ti    0.00000   -0.03610   -0.56709
 62 Ti   -0.00000    0.03233   -0.63050
 63 O     0.01805    0.00808    0.09692
 64 O    -0.01805    0.00808    0.09692
 65 O     0.00000   -0.02793    0.94165
 66 O     0.00000   -0.12849    0.84303
 67 Ti   -0.00000    0.58751   -1.00090
 68 Ti   -0.00000    0.88768   -1.13996
 69 O    -0.64037   -1.23344    0.71877
 70 O     0.64037   -1.23344    0.71877
 71 O     0.00000   -0.22857    0.16658
 72 O    -0.00000    0.44448    0.07959
 73 N     0.00000   -0.32444   -0.14332
 74 O    -0.00000    0.39877    0.24088
 75 N    -0.00000    0.05568   -0.34864

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.558512   26.012847    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.736674   24.885950    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.841549   24.220524    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.676245   23.878106    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:26:18  -2.19   +inf  -620.203970    3      1      
iter:   2  04:28:08  -3.10  -3.33  -620.167254    3      1      
iter:   3  04:29:59  -3.67  -3.26  -620.195221    3      1      
iter:   4  04:31:50  -3.30  -3.46  -620.182013    3      1      
iter:   5  04:33:41  -4.35  -3.84  -620.180182    3      1      
iter:   6  04:35:32  -4.67  -3.98  -620.178461    2      1      
iter:   7  04:37:22  -4.56  -4.15  -620.177654    3      1      
iter:   8  04:39:12  -5.27  -4.13  -620.178335    2      1      
iter:   9  04:41:02  -5.30  -4.32  -620.178914    2      1      
iter:  10  04:42:52  -5.74  -4.66  -620.179265    2      1      
iter:  11  04:44:43  -6.35  -4.62  -620.178801    2      1      
iter:  12  04:46:33  -6.65  -4.78  -620.179244    2      1      
iter:  13  04:48:24  -6.79  -4.82  -620.178923    2      1      
iter:  14  04:50:14  -7.23  -5.05  -620.178996    2      1      
iter:  15  04:52:04  -7.59  -5.17  -620.179010    2      1      

Converged after 15 iterations.

Dipole moment: (-53.281497, -47.265291, 1.075113) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +662.697202
Potential:     -822.638900
External:        +0.000000
XC:            -492.173845
Entropy (-ST):   -0.356922
Local:          +32.114994
--------------------------
Free energy:   -620.357471
Extrapolated:  -620.179010

Fermi level: -5.74429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.93804    0.19424
  0   298     -5.81232    0.14751
  0   299     -5.66765    0.07050
  0   300     -5.00518    0.00014

  1   297     -5.99599    0.41126
  1   298     -5.87628    0.35074
  1   299     -5.66639    0.13980
  1   300     -5.00319    0.00027



Forces in eV/Ang:
  0 O    -0.00000    0.00031    1.96690
  1 Ti   -0.00000    0.00051   -3.04193
  2 Ti    0.00000   -0.00112    3.29482
  3 O    -2.36067   -0.00016   -1.02923
  4 O     2.36067   -0.00016   -1.02923
  5 O     0.00000   -0.00623    0.72332
  6 O    -0.00000    0.00416   -1.94057
  7 Ti    0.00000   -0.00256    2.37471
  8 Ti   -0.00000    0.09125   -0.46603
  9 O    -0.69660    0.00981   -0.06522
 10 O     0.69660    0.00981   -0.06522
 11 O    -0.00000    0.02151   -1.17678
 12 O     0.00000   -0.03362    0.33016
 13 Ti    0.00000   -0.01943   -0.57714
 14 Ti    0.00000   -0.06555   -0.63046
 15 O     0.02420    0.01994    0.10513
 16 O    -0.02420    0.01994    0.10513
 17 O    -0.00000    0.06049    0.98232
 18 O    -0.00000    0.12994    0.86112
 19 Ti    0.00000   -0.10809   -0.80815
 20 Ti    0.00000   -1.06744   -1.71811
 21 O    -0.28378    0.14175    0.31618
 22 O     0.28378    0.14175    0.31618
 23 O    -0.00000    0.28583    0.31106
 24 O    -0.00000    0.00092    1.96437
 25 Ti    0.00000   -0.00009   -3.02868
 26 Ti    0.00000   -0.00001    3.29237
 27 O    -2.36028    0.00074   -1.02882
 28 O     2.36028    0.00074   -1.02882
 29 O    -0.00000    0.00548    0.71173
 30 O    -0.00000    0.00283   -1.93765
 31 Ti   -0.00000    0.00721    2.38719
 32 Ti    0.00000   -0.03589   -0.48102
 33 O    -0.73284    0.00662   -0.04150
 34 O     0.73284    0.00662   -0.04150
 35 O    -0.00000    0.02540   -1.16455
 36 O     0.00000   -0.01791    0.39229
 37 Ti   -0.00000    0.09833   -0.59957
 38 Ti   -0.00000    0.04055   -0.64210
 39 O     0.01212   -0.01397    0.09550
 40 O    -0.01212   -0.01397    0.09550
 41 O     0.00000   -0.03754    0.65649
 42 O     0.00000   -0.05896    0.92203
 43 Ti    0.00000   -0.38656   -1.08241
 44 Ti    0.00000   -0.33827   -1.28378
 45 O    -0.50744    1.05719    0.45404
 46 O     0.50744    1.05719    0.45404
 47 O     0.00000   -0.04563    0.68426
 48 O    -0.00000    0.00034    1.96745
 49 Ti    0.00000   -0.00204   -3.03142
 50 Ti   -0.00000    0.00173    3.29399
 51 O    -2.36028   -0.00046   -1.02870
 52 O     2.36028   -0.00046   -1.02870
 53 O    -0.00000    0.01422    0.72605
 54 O     0.00000   -0.00096   -1.93973
 55 Ti   -0.00000    0.00013    2.38963
 56 Ti    0.00000   -0.05366   -0.52680
 57 O    -0.73555    0.02434   -0.03306
 58 O     0.73555    0.02434   -0.03306
 59 O    -0.00000    0.04214   -1.19930
 60 O    -0.00000    0.05691    0.31334
 61 Ti    0.00000   -0.03652   -0.56651
 62 Ti   -0.00000    0.03230   -0.63075
 63 O     0.01792    0.00805    0.09687
 64 O    -0.01792    0.00805    0.09687
 65 O     0.00000   -0.02752    0.94167
 66 O     0.00000   -0.12847    0.84339
 67 Ti   -0.00000    0.58855   -1.00209
 68 Ti   -0.00000    0.88844   -1.13987
 69 O    -0.64052   -1.23375    0.71628
 70 O     0.64052   -1.23375    0.71628
 71 O     0.00000   -0.22976    0.16554
 72 O    -0.00000    0.35486    0.03063
 73 N     0.00000   -0.41388   -0.10384
 74 O    -0.00000    0.51547    0.21986
 75 N    -0.00000    0.01334   -0.27456

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.574775   26.036835    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.756282   24.910897    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.868907   24.220816    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.700583   23.887323    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:33:29  -2.13   +inf  -620.217611    4      1      
iter:   2  05:35:19  -3.04  -3.26  -620.171727    2      1      
iter:   3  05:37:10  -3.59  -3.18  -620.206632    3      1      
iter:   4  05:39:00  -3.58  -3.40  -620.186813    3      1      
iter:   5  05:40:52  -3.72  -3.85  -620.186874    3      1      
iter:   6  05:42:43  -3.99  -3.95  -620.186662    3      1      
iter:   7  05:44:29  -4.88  -4.00  -620.185600    3      1      
iter:   8  05:46:18  -4.86  -4.14  -620.185556    3      1      
iter:   9  05:48:04  -4.95  -4.23  -620.185087    3      1      
iter:  10  05:49:51  -5.44  -4.37  -620.186858    2      1      
iter:  11  05:51:39  -5.89  -4.47  -620.185575    2      1      
iter:  12  05:53:27  -6.25  -4.70  -620.185774    2      1      
iter:  13  05:55:15  -6.36  -4.72  -620.185510    2      1      
iter:  14  05:57:03  -6.42  -4.82  -620.185657    2      1      
iter:  15  05:58:51  -6.74  -5.05  -620.185737    2      1      
iter:  16  06:00:38  -7.10  -5.19  -620.185808    2      1      
iter:  17  06:02:29  -7.75  -5.32  -620.185643    2      1      

Converged after 17 iterations.

Dipole moment: (-53.281454, -47.260697, 1.084443) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +662.643496
Potential:     -822.626817
External:        +0.000000
XC:            -492.137624
Entropy (-ST):   -0.357716
Local:          +32.114160
--------------------------
Free energy:   -620.364501
Extrapolated:  -620.185643

Fermi level: -5.73576

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.92941    0.19422
  0   298     -5.80306    0.14715
  0   299     -5.65926    0.07057
  0   300     -5.01068    0.00016

  1   297     -5.98737    0.41123
  1   298     -5.86721    0.35034
  1   299     -5.65796    0.13989
  1   300     -5.00873    0.00031



Forces in eV/Ang:
  0 O    -0.00000    0.00030    1.96632
  1 Ti   -0.00000    0.00052   -3.04186
  2 Ti    0.00000   -0.00112    3.29512
  3 O    -2.36054   -0.00016   -1.02952
  4 O     2.36054   -0.00016   -1.02952
  5 O     0.00000   -0.00622    0.72283
  6 O    -0.00000    0.00417   -1.94086
  7 Ti    0.00000   -0.00253    2.37489
  8 Ti   -0.00000    0.09131   -0.46482
  9 O    -0.69639    0.00986   -0.06532
 10 O     0.69639    0.00986   -0.06532
 11 O    -0.00000    0.02154   -1.17715
 12 O     0.00000   -0.03351    0.32891
 13 Ti    0.00000   -0.02003   -0.57510
 14 Ti    0.00000   -0.06534   -0.62792
 15 O     0.02422    0.02014    0.10480
 16 O    -0.02422    0.02014    0.10480
 17 O    -0.00000    0.06120    0.98184
 18 O    -0.00000    0.13035    0.85968
 19 Ti    0.00000   -0.10788   -0.80690
 20 Ti    0.00000   -1.06755   -1.71668
 21 O    -0.28387    0.14294    0.31679
 22 O     0.28387    0.14294    0.31679
 23 O    -0.00000    0.28666    0.31012
 24 O    -0.00000    0.00092    1.96377
 25 Ti    0.00000   -0.00007   -3.02859
 26 Ti    0.00000   -0.00002    3.29267
 27 O    -2.36015    0.00074   -1.02910
 28 O     2.36015    0.00074   -1.02910
 29 O    -0.00000    0.00546    0.71113
 30 O    -0.00000    0.00280   -1.93795
 31 Ti   -0.00000    0.00721    2.38743
 32 Ti    0.00000   -0.03593   -0.47958
 33 O    -0.73261    0.00657   -0.04158
 34 O     0.73261    0.00657   -0.04158
 35 O    -0.00000    0.02534   -1.16494
 36 O     0.00000   -0.01811    0.39038
 37 Ti   -0.00000    0.09967   -0.59721
 38 Ti   -0.00000    0.04039   -0.63951
 39 O     0.01199   -0.01405    0.09540
 40 O    -0.01199   -0.01405    0.09540
 41 O     0.00000   -0.03829    0.65240
 42 O     0.00000   -0.06020    0.92049
 43 Ti    0.00000   -0.38705   -1.08001
 44 Ti    0.00000   -0.31517   -1.29654
 45 O    -0.51893    1.06063    0.46981
 46 O     0.51893    1.06063    0.46981
 47 O     0.00000   -0.04594    0.68330
 48 O    -0.00000    0.00035    1.96687
 49 Ti    0.00000   -0.00206   -3.03134
 50 Ti   -0.00000    0.00173    3.29428
 51 O    -2.36015   -0.00047   -1.02900
 52 O     2.36015   -0.00047   -1.02900
 53 O    -0.00000    0.01424    0.72552
 54 O     0.00000   -0.00095   -1.94004
 55 Ti   -0.00000    0.00010    2.38981
 56 Ti    0.00000   -0.05368   -0.52564
 57 O    -0.73533    0.02435   -0.03318
 58 O     0.73533    0.02435   -0.03318
 59 O    -0.00000    0.04215   -1.19972
 60 O    -0.00000    0.05711    0.31191
 61 Ti    0.00000   -0.03726   -0.56298
 62 Ti   -0.00000    0.03220   -0.62816
 63 O     0.01773    0.00796    0.09652
 64 O    -0.01773    0.00796    0.09652
 65 O     0.00000   -0.02685    0.93865
 66 O     0.00000   -0.12775    0.84121
 67 Ti   -0.00000    0.58753   -1.00168
 68 Ti   -0.00000    0.88329   -1.13670
 69 O    -0.63804   -1.22970    0.71075
 70 O     0.63804   -1.22970    0.71075
 71 O     0.00000   -0.22887    0.16608
 72 O    -0.00000    0.43519    0.07051
 73 N     0.00000   -0.32505   -0.16010
 74 O    -0.00000    0.50005    0.19825
 75 N    -0.00000    0.01694   -0.24232

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.594194   26.060026    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.778457   24.934657    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.896156   24.221083    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.725009   23.895843    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:37:36  -2.13   +inf  -620.222735    3      1      
iter:   2  06:39:36  -3.04  -3.26  -620.175421    2      1      
iter:   3  06:41:34  -3.59  -3.17  -620.210277    3      1      
iter:   4  06:43:32  -3.56  -3.41  -620.190793    3      1      
iter:   5  06:45:34  -3.76  -3.85  -620.191768    3      1      
iter:   6  06:47:37  -4.00  -3.94  -620.191176    3      1      
iter:   7  06:49:41  -4.86  -4.01  -620.190103    2      1      
iter:   8  06:51:41  -4.87  -4.15  -620.190474    3      1      
iter:   9  06:53:43  -4.97  -4.24  -620.189166    3      1      
iter:  10  06:55:45  -5.33  -4.29  -620.190862    2      1      
iter:  11  06:57:49  -5.72  -4.55  -620.190453    2      1      
iter:  12  06:59:53  -6.25  -4.67  -620.190482    2      1      
iter:  13  07:01:55  -6.27  -4.70  -620.190189    2      1      
iter:  14  07:03:52  -6.55  -4.78  -620.190283    2      1      
iter:  15  07:05:53  -6.75  -4.99  -620.190296    2      1      
iter:  16  07:07:51  -7.00  -5.16  -620.190655    2      1      
iter:  17  07:09:43  -7.61  -5.13  -620.190403    2      1      

Converged after 17 iterations.

Dipole moment: (-53.281399, -47.253740, 1.090189) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +662.534679
Potential:     -822.568483
External:        +0.000000
XC:            -492.096180
Entropy (-ST):   -0.358238
Local:          +32.118700
--------------------------
Free energy:   -620.369522
Extrapolated:  -620.190403

Fermi level: -5.73035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.92411    0.19424
  0   298     -5.79696    0.14680
  0   299     -5.65384    0.07056
  0   300     -5.01671    0.00018

  1   297     -5.98209    0.41127
  1   298     -5.86131    0.34997
  1   299     -5.65248    0.13982
  1   300     -5.01479    0.00035



Forces in eV/Ang:
  0 O    -0.00000    0.00030    1.96636
  1 Ti   -0.00000    0.00051   -3.04138
  2 Ti    0.00000   -0.00112    3.29552
  3 O    -2.36059   -0.00016   -1.02950
  4 O     2.36059   -0.00016   -1.02950
  5 O     0.00000   -0.00623    0.72254
  6 O    -0.00000    0.00415   -1.94115
  7 Ti    0.00000   -0.00260    2.37504
  8 Ti   -0.00000    0.09130   -0.46342
  9 O    -0.69614    0.00983   -0.06554
 10 O     0.69614    0.00983   -0.06554
 11 O    -0.00000    0.02150   -1.17782
 12 O     0.00000   -0.03347    0.32713
 13 Ti    0.00000   -0.02090   -0.57308
 14 Ti    0.00000   -0.06552   -0.62580
 15 O     0.02434    0.02021    0.10413
 16 O    -0.02434    0.02021    0.10413
 17 O    -0.00000    0.06159    0.98056
 18 O    -0.00000    0.13056    0.85744
 19 Ti    0.00000   -0.10903   -0.80452
 20 Ti    0.00000   -1.06917   -1.71445
 21 O    -0.28394    0.14409    0.31669
 22 O     0.28394    0.14409    0.31669
 23 O    -0.00000    0.28804    0.30886
 24 O    -0.00000    0.00092    1.96383
 25 Ti    0.00000   -0.00005   -3.02808
 26 Ti    0.00000   -0.00001    3.29308
 27 O    -2.36020    0.00074   -1.02909
 28 O     2.36020    0.00074   -1.02909
 29 O    -0.00000    0.00547    0.71075
 30 O    -0.00000    0.00282   -1.93824
 31 Ti   -0.00000    0.00725    2.38753
 32 Ti    0.00000   -0.03585   -0.47785
 33 O    -0.73236    0.00654   -0.04183
 34 O     0.73236    0.00654   -0.04183
 35 O    -0.00000    0.02536   -1.16567
 36 O     0.00000   -0.01825    0.38794
 37 Ti   -0.00000    0.10084   -0.59551
 38 Ti   -0.00000    0.04084   -0.63718
 39 O     0.01193   -0.01412    0.09482
 40 O    -0.01193   -0.01412    0.09482
 41 O     0.00000   -0.03885    0.64769
 42 O     0.00000   -0.06110    0.91809
 43 Ti    0.00000   -0.38735   -1.07559
 44 Ti    0.00000   -0.28811   -1.31267
 45 O    -0.53040    1.06421    0.48543
 46 O     0.53040    1.06421    0.48543
 47 O     0.00000   -0.04667    0.68286
 48 O    -0.00000    0.00035    1.96691
 49 Ti    0.00000   -0.00207   -3.03081
 50 Ti   -0.00000    0.00173    3.29470
 51 O    -2.36020   -0.00046   -1.02897
 52 O     2.36020   -0.00046   -1.02897
 53 O    -0.00000    0.01425    0.72522
 54 O     0.00000   -0.00095   -1.94033
 55 Ti   -0.00000    0.00014    2.38999
 56 Ti    0.00000   -0.05373   -0.52417
 57 O    -0.73508    0.02440   -0.03340
 58 O     0.73508    0.02440   -0.03340
 59 O    -0.00000    0.04214   -1.20041
 60 O    -0.00000    0.05728    0.31005
 61 Ti    0.00000   -0.03759   -0.55961
 62 Ti   -0.00000    0.03189   -0.62534
 63 O     0.01754    0.00799    0.09587
 64 O    -0.01754    0.00799    0.09587
 65 O     0.00000   -0.02625    0.93512
 66 O     0.00000   -0.12712    0.83858
 67 Ti   -0.00000    0.58765   -1.00026
 68 Ti   -0.00000    0.87835   -1.13296
 69 O    -0.63559   -1.22592    0.70472
 70 O     0.63559   -1.22592    0.70472
 71 O     0.00000   -0.22838    0.16569
 72 O    -0.00000    0.44353    0.04116
 73 N     0.00000   -0.29313   -0.21657
 74 O    -0.00000    0.41584    0.13502
 75 N     0.00000   -0.06056   -0.17605

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.616885   26.080246    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.801318   24.955011    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.921107   24.220611    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.746768   23.903440    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:59:28  -2.18   +inf  -620.211934    3      1      
iter:   2  08:01:34  -3.09  -3.41  -620.190972    2      1      
iter:   3  08:03:34  -3.64  -3.44  -620.216950    3      1      
iter:   4  08:05:38  -3.79  -3.40  -620.196294    3      1      
iter:   5  08:07:34  -3.74  -3.83  -620.195577    3      1      
iter:   6  08:09:30  -4.11  -4.00  -620.197689    3      1      
iter:   7  08:11:35  -4.87  -3.99  -620.194570    2      1      
iter:   8  08:13:34  -4.92  -4.19  -620.194581    3      1      
iter:   9  08:15:34  -5.15  -4.24  -620.194987    2      1      
iter:  10  08:17:34  -5.50  -4.48  -620.197026    2      1      
iter:  11  08:19:35  -5.95  -4.38  -620.195550    2      1      
iter:  12  08:21:36  -6.51  -4.64  -620.195533    2      1      
iter:  13  08:23:37  -6.22  -4.70  -620.195064    2      1      
iter:  14  08:25:33  -6.52  -4.71  -620.195313    2      1      
iter:  15  08:27:32  -6.69  -5.06  -620.195460    2      1      
iter:  16  08:29:31  -7.28  -5.14  -620.195510    2      1      
iter:  17  08:31:28  -7.50  -5.31  -620.195341    2      1      

Converged after 17 iterations.

Dipole moment: (-53.281349, -47.245154, 1.093076) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +662.396064
Potential:     -822.479929
External:        +0.000000
XC:            -492.053340
Entropy (-ST):   -0.359184
Local:          +32.121457
--------------------------
Free energy:   -620.374933
Extrapolated:  -620.195341

Fermi level: -5.72783

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.92142    0.19420
  0   298     -5.79353    0.14635
  0   299     -5.65163    0.07072
  0   300     -5.02089    0.00019

  1   297     -5.97943    0.41123
  1   298     -5.85807    0.34944
  1   299     -5.65025    0.14010
  1   300     -5.01898    0.00037



Forces in eV/Ang:
  0 O    -0.00000    0.00029    1.96591
  1 Ti   -0.00000    0.00052   -3.04104
  2 Ti    0.00000   -0.00111    3.29577
  3 O    -2.36047   -0.00016   -1.02957
  4 O     2.36047   -0.00016   -1.02957
  5 O     0.00000   -0.00624    0.72208
  6 O    -0.00000    0.00415   -1.94143
  7 Ti    0.00000   -0.00259    2.37516
  8 Ti   -0.00000    0.09136   -0.46174
  9 O    -0.69584    0.00984   -0.06571
 10 O     0.69584    0.00984   -0.06571
 11 O    -0.00000    0.02149   -1.17837
 12 O     0.00000   -0.03333    0.32522
 13 Ti    0.00000   -0.02155   -0.57030
 14 Ti    0.00000   -0.06541   -0.62258
 15 O     0.02447    0.02031    0.10339
 16 O    -0.02447    0.02031    0.10339
 17 O    -0.00000    0.06210    0.97862
 18 O    -0.00000    0.13074    0.85502
 19 Ti    0.00000   -0.10862   -0.80136
 20 Ti    0.00000   -1.06974   -1.71135
 21 O    -0.28407    0.14521    0.31641
 22 O     0.28407    0.14521    0.31641
 23 O    -0.00000    0.28920    0.30738
 24 O    -0.00000    0.00092    1.96335
 25 Ti    0.00000   -0.00003   -3.02773
 26 Ti    0.00000   -0.00002    3.29333
 27 O    -2.36008    0.00074   -1.02917
 28 O     2.36008    0.00074   -1.02917
 29 O    -0.00000    0.00547    0.71018
 30 O    -0.00000    0.00281   -1.93852
 31 Ti   -0.00000    0.00727    2.38767
 32 Ti    0.00000   -0.03586   -0.47587
 33 O    -0.73204    0.00651   -0.04200
 34 O     0.73204    0.00651   -0.04200
 35 O    -0.00000    0.02535   -1.16625
 36 O     0.00000   -0.01835    0.38537
 37 Ti   -0.00000    0.10171   -0.59277
 38 Ti   -0.00000    0.04087   -0.63383
 39 O     0.01186   -0.01417    0.09426
 40 O    -0.01186   -0.01417    0.09426
 41 O     0.00000   -0.03938    0.64320
 42 O     0.00000   -0.06181    0.91527
 43 Ti    0.00000   -0.38801   -1.07096
 44 Ti    0.00000   -0.26539   -1.32174
 45 O    -0.54023    1.06731    0.49775
 46 O     0.54023    1.06731    0.49775
 47 O     0.00000   -0.04742    0.68162
 48 O    -0.00000    0.00036    1.96646
 49 Ti    0.00000   -0.00211   -3.03046
 50 Ti   -0.00000    0.00173    3.29494
 51 O    -2.36008   -0.00046   -1.02905
 52 O     2.36008   -0.00046   -1.02905
 53 O    -0.00000    0.01426    0.72473
 54 O     0.00000   -0.00094   -1.94059
 55 Ti   -0.00000    0.00009    2.39015
 56 Ti    0.00000   -0.05376   -0.52248
 57 O    -0.73478    0.02442   -0.03358
 58 O     0.73478    0.02442   -0.03358
 59 O    -0.00000    0.04213   -1.20100
 60 O    -0.00000    0.05733    0.30805
 61 Ti    0.00000   -0.03791   -0.55579
 62 Ti   -0.00000    0.03168   -0.62182
 63 O     0.01743    0.00796    0.09515
 64 O    -0.01743    0.00796    0.09515
 65 O     0.00000   -0.02569    0.93137
 66 O     0.00000   -0.12658    0.83522
 67 Ti   -0.00000    0.58668   -0.99815
 68 Ti   -0.00000    0.87424   -1.12887
 69 O    -0.63357   -1.22266    0.69856
 70 O     0.63357   -1.22266    0.69856
 71 O     0.00000   -0.22783    0.16472
 72 O    -0.00000    0.40288    0.05230
 73 N     0.00000   -0.25199   -0.22227
 74 O    -0.00000    0.27333    0.14363
 75 N     0.00000   -0.03307   -0.19733

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.639394   26.099904    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.824943   24.975243    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.945343   24.220918    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.768221   23.910337    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:01:18  -2.18   +inf  -620.224738    3      1      
iter:   2  09:03:25  -3.09  -3.31  -620.185378    3      1      
iter:   3  09:05:27  -3.63  -3.25  -620.218495    3      1      
iter:   4  09:07:23  -3.84  -3.42  -620.200798    3      1      
iter:   5  09:09:20  -3.74  -3.81  -620.198950    3      1      
iter:   6  09:11:11  -4.10  -3.99  -620.200298    2      1      
iter:   7  09:13:00  -4.93  -4.00  -620.198799    2      1      
iter:   8  09:14:50  -4.87  -4.18  -620.198069    3      1      
iter:   9  09:16:42  -5.15  -4.27  -620.199582    2      1      
iter:  10  09:18:28  -5.57  -4.35  -620.197790    2      1      
iter:  11  09:20:13  -5.72  -4.41  -620.198954    2      1      
iter:  12  09:22:02  -6.15  -4.64  -620.198911    2      1      
iter:  13  09:23:48  -6.53  -4.67  -620.198555    2      1      
iter:  14  09:25:34  -6.85  -4.89  -620.198529    2      1      
iter:  15  09:27:22  -6.70  -4.97  -620.199045    2      1      
iter:  16  09:29:14  -6.98  -4.96  -620.198392    2      1      
iter:  17  09:31:02  -7.14  -5.00  -620.198720    2      1      
iter:  18  09:32:48  -7.78  -5.32  -620.198673    2      1      

Converged after 18 iterations.

Dipole moment: (-53.281302, -47.237523, 1.096532) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +662.309706
Potential:     -822.426914
External:        +0.000000
XC:            -492.021778
Entropy (-ST):   -0.359743
Local:          +32.120184
--------------------------
Free energy:   -620.378545
Extrapolated:  -620.198673

Fermi level: -5.72458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.91822    0.19421
  0   298     -5.78960    0.14601
  0   299     -5.64844    0.07074
  0   300     -5.02369    0.00020

  1   297     -5.97625    0.41124
  1   298     -5.85432    0.34907
  1   299     -5.64703    0.14012
  1   300     -5.02181    0.00039



Forces in eV/Ang:
  0 O    -0.00000    0.00029    1.96576
  1 Ti   -0.00000    0.00052   -3.04092
  2 Ti    0.00000   -0.00111    3.29589
  3 O    -2.36049   -0.00016   -1.02961
  4 O     2.36049   -0.00016   -1.02961
  5 O     0.00000   -0.00625    0.72179
  6 O    -0.00000    0.00414   -1.94165
  7 Ti    0.00000   -0.00259    2.37539
  8 Ti   -0.00000    0.09142   -0.46023
  9 O    -0.69559    0.00984   -0.06589
 10 O     0.69559    0.00984   -0.06589
 11 O    -0.00000    0.02147   -1.17909
 12 O     0.00000   -0.03328    0.32343
 13 Ti    0.00000   -0.02216   -0.56773
 14 Ti    0.00000   -0.06522   -0.61937
 15 O     0.02463    0.02037    0.10282
 16 O    -0.02463    0.02037    0.10282
 17 O    -0.00000    0.06255    0.97678
 18 O    -0.00000    0.13085    0.85251
 19 Ti    0.00000   -0.10871   -0.79892
 20 Ti    0.00000   -1.07080   -1.70908
 21 O    -0.28412    0.14583    0.31603
 22 O     0.28412    0.14583    0.31603
 23 O    -0.00000    0.29021    0.30589
 24 O    -0.00000    0.00092    1.96320
 25 Ti    0.00000   -0.00001   -3.02758
 26 Ti    0.00000   -0.00002    3.29345
 27 O    -2.36010    0.00073   -1.02920
 28 O     2.36010    0.00073   -1.02920
 29 O    -0.00000    0.00546    0.70979
 30 O    -0.00000    0.00281   -1.93875
 31 Ti   -0.00000    0.00730    2.38795
 32 Ti    0.00000   -0.03587   -0.47410
 33 O    -0.73179    0.00648   -0.04220
 34 O     0.73179    0.00648   -0.04220
 35 O    -0.00000    0.02534   -1.16699
 36 O     0.00000   -0.01843    0.38290
 37 Ti   -0.00000    0.10292   -0.58994
 38 Ti   -0.00000    0.04081   -0.63054
 39 O     0.01180   -0.01421    0.09383
 40 O    -0.01180   -0.01421    0.09383
 41 O     0.00000   -0.03990    0.63880
 42 O     0.00000   -0.06247    0.91265
 43 Ti    0.00000   -0.38805   -1.06717
 44 Ti    0.00000   -0.24406   -1.33398
 45 O    -0.54974    1.07036    0.50968
 46 O     0.54974    1.07036    0.50968
 47 O     0.00000   -0.04767    0.68028
 48 O    -0.00000    0.00036    1.96632
 49 Ti    0.00000   -0.00212   -3.03031
 50 Ti   -0.00000    0.00173    3.29506
 51 O    -2.36011   -0.00046   -1.02909
 52 O     2.36011   -0.00046   -1.02909
 53 O    -0.00000    0.01427    0.72444
 54 O     0.00000   -0.00093   -1.94082
 55 Ti   -0.00000    0.00007    2.39040
 56 Ti    0.00000   -0.05378   -0.52099
 57 O    -0.73453    0.02445   -0.03377
 58 O     0.73453    0.02445   -0.03377
 59 O    -0.00000    0.04213   -1.20168
 60 O    -0.00000    0.05747    0.30617
 61 Ti    0.00000   -0.03852   -0.55185
 62 Ti   -0.00000    0.03150   -0.61845
 63 O     0.01733    0.00798    0.09461
 64 O    -0.01733    0.00798    0.09461
 65 O     0.00000   -0.02517    0.92797
 66 O     0.00000   -0.12606    0.83214
 67 Ti   -0.00000    0.58570   -0.99627
 68 Ti   -0.00000    0.87022   -1.12517
 69 O    -0.63186   -1.21971    0.69274
 70 O     0.63186   -1.21971    0.69274
 71 O     0.00000   -0.22746    0.16378
 72 O    -0.00000    0.46421    0.06308
 73 N     0.00000   -0.28369   -0.25907
 74 O    -0.00000    0.17803    0.10086
 75 N    -0.00000    0.00645   -0.10486

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O     O               
                N N               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi O             
        Ti  O     O   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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.672243   26.119311    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.839167   24.994611    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.973544   24.206569    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.789403   23.907031    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:02:13  -2.07   +inf  -620.287224    3      1      
iter:   2  10:03:56  -2.85  -3.00  -620.183453    4      1      
iter:   3  10:05:37  -3.35  -2.84  -620.235861    3      1      
iter:   4  10:07:20  -3.67  -3.29  -620.206384    3      1      
iter:   5  10:09:03  -3.88  -3.65  -620.212908    3      1      
iter:   6  10:10:46  -3.91  -3.64  -620.201740    3      1      
iter:   7  10:12:29  -4.59  -3.74  -620.209690    2      1      
iter:   8  10:14:12  -4.79  -3.86  -620.204256    3      1      
iter:   9  10:15:55  -4.79  -4.08  -620.206034    2      1      
iter:  10  10:17:39  -5.21  -4.31  -620.205197    2      1      
iter:  11  10:19:24  -5.40  -4.35  -620.206286    2      1      
iter:  12  10:21:07  -5.90  -4.60  -620.205941    2      1      
iter:  13  10:22:51  -6.29  -4.73  -620.205807    2      1      
iter:  14  10:24:34  -6.24  -4.83  -620.206148    2      1      
iter:  15  10:26:17  -6.70  -4.97  -620.206303    2      1      
iter:  16  10:28:00  -7.04  -5.06  -620.205824    2      1      
iter:  17  10:29:44  -7.37  -5.15  -620.206093    2      1      
iter:  18  10:31:29  -7.76  -5.43  -620.205987    2      1      

Converged after 18 iterations.

Dipole moment: (-53.281145, -47.243820, 1.110545) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +662.461995
Potential:     -822.569481
External:        +0.000000
XC:            -492.036963
Entropy (-ST):   -0.361412
Local:          +32.119168
--------------------------
Free energy:   -620.386693
Extrapolated:  -620.205987

Fermi level: -5.71165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.90521    0.19419
  0   298     -5.77428    0.14481
  0   299     -5.63637    0.07116
  0   300     -5.03138    0.00025

  1   297     -5.96330    0.41124
  1   298     -5.83951    0.34765
  1   299     -5.63495    0.14094
  1   300     -5.02961    0.00048



Forces in eV/Ang:
  0 O    -0.00000    0.00028    1.96505
  1 Ti   -0.00000    0.00053   -3.04010
  2 Ti    0.00000   -0.00107    3.29676
  3 O    -2.36033   -0.00015   -1.02982
  4 O     2.36033   -0.00015   -1.02982
  5 O     0.00000   -0.00625    0.72043
  6 O    -0.00000    0.00414   -1.94254
  7 Ti    0.00000   -0.00246    2.37610
  8 Ti   -0.00000    0.09160   -0.45495
  9 O    -0.69461    0.00987   -0.06651
 10 O     0.69461    0.00987   -0.06651
 11 O    -0.00000    0.02143   -1.18106
 12 O     0.00000   -0.03269    0.31716
 13 Ti    0.00000   -0.02396   -0.55861
 14 Ti    0.00000   -0.06495   -0.61037
 15 O     0.02491    0.02082    0.10057
 16 O    -0.02491    0.02082    0.10057
 17 O    -0.00000    0.06273    0.96791
 18 O    -0.00000    0.13051    0.84355
 19 Ti    0.00000   -0.11306   -0.79372
 20 Ti    0.00000   -1.06528   -1.70417
 21 O    -0.28268    0.14861    0.31662
 22 O     0.28268    0.14861    0.31662
 23 O    -0.00000    0.28865    0.30713
 24 O    -0.00000    0.00092    1.96245
 25 Ti    0.00000    0.00008   -3.02667
 26 Ti    0.00000   -0.00004    3.29434
 27 O    -2.35994    0.00074   -1.02940
 28 O     2.35994    0.00074   -1.02940
 29 O    -0.00000    0.00545    0.70818
 30 O    -0.00000    0.00279   -1.93965
 31 Ti   -0.00000    0.00746    2.38882
 32 Ti    0.00000   -0.03589   -0.46798
 33 O    -0.73078    0.00640   -0.04281
 34 O     0.73078    0.00640   -0.04281
 35 O    -0.00000    0.02529   -1.16914
 36 O     0.00000   -0.01888    0.37487
 37 Ti   -0.00000    0.10492   -0.58102
 38 Ti   -0.00000    0.04136   -0.61970
 39 O     0.01164   -0.01441    0.09176
 40 O    -0.01164   -0.01441    0.09176
 41 O     0.00000   -0.04094    0.62668
 42 O     0.00000   -0.06382    0.90242
 43 Ti    0.00000   -0.38256   -1.05913
 44 Ti    0.00000   -0.18797   -1.36865
 45 O    -0.55144    1.06100    0.51651
 46 O     0.55144    1.06100    0.51651
 47 O     0.00000   -0.05034    0.67642
 48 O    -0.00000    0.00037    1.96559
 49 Ti    0.00000   -0.00223   -3.02942
 50 Ti   -0.00000    0.00171    3.29589
 51 O    -2.35994   -0.00047   -1.02931
 52 O     2.35994   -0.00047   -1.02931
 53 O    -0.00000    0.01429    0.72302
 54 O     0.00000   -0.00091   -1.94170
 55 Ti    0.00000   -0.00021    2.39127
 56 Ti    0.00000   -0.05391   -0.51566
 57 O    -0.73353    0.02450   -0.03440
 58 O     0.73353    0.02450   -0.03440
 59 O    -0.00000    0.04213   -1.20376
 60 O    -0.00000    0.05749    0.29968
 61 Ti    0.00000   -0.03866   -0.54047
 62 Ti   -0.00000    0.03034   -0.60729
 63 O     0.01701    0.00790    0.09246
 64 O    -0.01701    0.00790    0.09246
 65 O     0.00000   -0.02415    0.91488
 66 O     0.00000   -0.12386    0.82200
 67 Ti   -0.00000    0.58291   -0.99055
 68 Ti   -0.00000    0.85000   -1.11247
 69 O    -0.62139   -1.20407    0.67779
 70 O     0.62139   -1.20407    0.67779
 71 O     0.00000   -0.22224    0.16382
 72 O    -0.00000    0.36879    0.31479
 73 N     0.00000   -0.20244   -0.45410
 74 O     0.00000   -0.03249    0.02826
 75 N    -0.00000    0.12926    0.02344

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O     O               
                N N               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.705720   26.138958    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.857655   25.012659    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    5.001388   24.194615    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.810945   23.907854    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:18:22  -2.09   +inf  -620.239208    3      1      
iter:   2  11:20:05  -2.94  -3.27  -620.195562    3      1      
iter:   3  11:21:48  -3.43  -3.20  -620.232088    3      1      
iter:   4  11:23:32  -3.74  -3.40  -620.214559    3      1      
iter:   5  11:25:15  -3.70  -3.74  -620.211989    3      1      
iter:   6  11:26:59  -4.06  -3.90  -620.215184    2      1      
iter:   7  11:28:42  -4.69  -3.87  -620.212980    2      1      
iter:   8  11:30:26  -4.69  -4.08  -620.211356    3      1      
iter:   9  11:32:09  -5.11  -4.22  -620.212904    2      1      
iter:  10  11:33:53  -5.28  -4.31  -620.211560    2      1      
iter:  11  11:35:38  -5.69  -4.40  -620.212163    2      1      
iter:  12  11:37:22  -5.72  -4.63  -620.212642    2      1      
iter:  13  11:39:06  -6.21  -4.62  -620.212482    2      1      
iter:  14  11:40:50  -6.29  -4.72  -620.212043    2      1      
iter:  15  11:42:34  -6.76  -4.84  -620.212192    2      1      
iter:  16  11:44:18  -6.73  -5.15  -620.212468    2      1      
iter:  17  11:46:02  -7.47  -5.19  -620.212213    2      1      

Converged after 17 iterations.

Dipole moment: (-53.281005, -47.241246, 1.114385) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +662.364196
Potential:     -822.509240
External:        +0.000000
XC:            -492.000104
Entropy (-ST):   -0.363157
Local:          +32.114514
--------------------------
Free energy:   -620.393791
Extrapolated:  -620.212213

Fermi level: -5.70824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.90158    0.19414
  0   298     -5.76869    0.14371
  0   299     -5.63385    0.07159
  0   300     -5.04150    0.00028

  1   297     -5.95974    0.41120
  1   298     -5.83435    0.34632
  1   299     -5.63244    0.14182
  1   300     -5.03980    0.00055



Forces in eV/Ang:
  0 O    -0.00000    0.00025    1.96447
  1 Ti   -0.00000    0.00051   -3.03938
  2 Ti    0.00000   -0.00109    3.29720
  3 O    -2.36013   -0.00016   -1.03003
  4 O     2.36013   -0.00016   -1.03003
  5 O     0.00000   -0.00629    0.71927
  6 O    -0.00000    0.00408   -1.94328
  7 Ti    0.00000   -0.00248    2.37642
  8 Ti   -0.00000    0.09165   -0.45037
  9 O    -0.69376    0.00985   -0.06707
 10 O     0.69376    0.00985   -0.06707
 11 O    -0.00000    0.02135   -1.18281
 12 O     0.00000   -0.03221    0.31158
 13 Ti    0.00000   -0.02524   -0.55037
 14 Ti    0.00000   -0.06456   -0.60113
 15 O     0.02526    0.02117    0.09857
 16 O    -0.02526    0.02117    0.09857
 17 O    -0.00000    0.06311    0.96019
 18 O    -0.00000    0.13043    0.83557
 19 Ti    0.00000   -0.11477   -0.78785
 20 Ti    0.00000   -1.06151   -1.69851
 21 O    -0.28180    0.15121    0.31584
 22 O     0.28180    0.15121    0.31584
 23 O    -0.00000    0.28830    0.30500
 24 O    -0.00000    0.00092    1.96188
 25 Ti    0.00000    0.00010   -3.02588
 26 Ti    0.00000   -0.00002    3.29478
 27 O    -2.35975    0.00072   -1.02962
 28 O     2.35975    0.00072   -1.02962
 29 O    -0.00000    0.00546    0.70679
 30 O    -0.00000    0.00281   -1.94041
 31 Ti   -0.00000    0.00749    2.38923
 32 Ti    0.00000   -0.03587   -0.46278
 33 O    -0.72994    0.00631   -0.04339
 34 O     0.72994    0.00631   -0.04339
 35 O    -0.00000    0.02527   -1.17115
 36 O     0.00000   -0.01924    0.36803
 37 Ti   -0.00000    0.10621   -0.57277
 38 Ti   -0.00000    0.04128   -0.60938
 39 O     0.01161   -0.01460    0.09011
 40 O    -0.01161   -0.01460    0.09011
 41 O     0.00000   -0.04191    0.61701
 42 O     0.00000   -0.06533    0.89333
 43 Ti    0.00000   -0.38026   -1.05137
 44 Ti    0.00000   -0.14469   -1.39364
 45 O    -0.55499    1.05539    0.52367
 46 O     0.55499    1.05539    0.52367
 47 O     0.00000   -0.05254    0.67259
 48 O    -0.00000    0.00040    1.96501
 49 Ti    0.00000   -0.00223   -3.02861
 50 Ti   -0.00000    0.00172    3.29634
 51 O    -2.35975   -0.00044   -1.02952
 52 O     2.35975   -0.00044   -1.02952
 53 O    -0.00000    0.01433    0.72185
 54 O     0.00000   -0.00088   -1.94244
 55 Ti    0.00000   -0.00022    2.39164
 56 Ti    0.00000   -0.05394   -0.51113
 57 O    -0.73268    0.02461   -0.03500
 58 O     0.73268    0.02461   -0.03500
 59 O    -0.00000    0.04213   -1.20554
 60 O    -0.00000    0.05749    0.29392
 61 Ti    0.00000   -0.03869   -0.53060
 62 Ti   -0.00000    0.02975   -0.59731
 63 O     0.01697    0.00789    0.09050
 64 O    -0.01697    0.00789    0.09050
 65 O     0.00000   -0.02332    0.90370
 66 O     0.00000   -0.12197    0.81268
 67 Ti   -0.00000    0.58077   -0.98514
 68 Ti   -0.00000    0.83604   -1.10202
 69 O    -0.61353   -1.19312    0.66355
 70 O     0.61353   -1.19312    0.66355
 71 O     0.00000   -0.21873    0.16214
 72 O    -0.00000    0.30026    0.31895
 73 N     0.00000   -0.15096   -0.48136
 74 O     0.00000   -0.16669    0.01671
 75 N    -0.00000    0.26503    0.06723

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O     O               
                N N               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.737647   26.160875    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.875989   25.033143    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    5.031469   24.182661    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.834586   23.910509    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:42:07  -2.04   +inf  -620.243677    3      1      
iter:   2  12:43:46  -2.90  -3.27  -620.203099    3      1      
iter:   3  12:45:26  -3.39  -3.23  -620.239809    3      1      
iter:   4  12:47:05  -3.69  -3.36  -620.219920    3      1      
iter:   5  12:48:44  -3.64  -3.71  -620.216635    3      1      
iter:   6  12:50:22  -4.03  -3.88  -620.222180    2      1      
iter:   7  12:52:00  -4.64  -3.80  -620.217640    2      1      
iter:   8  12:53:38  -4.64  -4.08  -620.216022    3      1      
iter:   9  12:55:17  -5.04  -4.18  -620.217605    2      1      
iter:  10  12:56:55  -5.28  -4.32  -620.216338    2      1      
iter:  11  12:58:33  -5.60  -4.39  -620.217127    2      1      
iter:  12  13:00:11  -5.70  -4.65  -620.217449    2      1      
iter:  13  13:01:51  -6.19  -4.62  -620.217315    2      1      
iter:  14  13:03:31  -6.23  -4.69  -620.216833    2      1      
iter:  15  13:05:10  -6.58  -4.79  -620.217059    2      1      
iter:  16  13:06:49  -6.71  -5.16  -620.217309    2      1      
iter:  17  13:08:28  -7.42  -5.19  -620.217036    2      1      

Converged after 17 iterations.

Dipole moment: (-53.280880, -47.239271, 1.119302) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +662.222171
Potential:     -822.416836
External:        +0.000000
XC:            -491.949041
Entropy (-ST):   -0.364891
Local:          +32.109116
--------------------------
Free energy:   -620.399481
Extrapolated:  -620.217036

Fermi level: -5.70379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.89698    0.19410
  0   298     -5.76216    0.14265
  0   299     -5.63017    0.07196
  0   300     -5.05228    0.00033

  1   297     -5.95521    0.41117
  1   298     -5.82824    0.34505
  1   299     -5.62877    0.14258
  1   300     -5.05063    0.00065



Forces in eV/Ang:
  0 O    -0.00000    0.00024    1.96397
  1 Ti   -0.00000    0.00051   -3.03872
  2 Ti    0.00000   -0.00108    3.29760
  3 O    -2.35999   -0.00016   -1.03018
  4 O     2.35999   -0.00016   -1.03018
  5 O     0.00000   -0.00631    0.71823
  6 O    -0.00000    0.00406   -1.94394
  7 Ti    0.00000   -0.00247    2.37677
  8 Ti   -0.00000    0.09175   -0.44608
  9 O    -0.69299    0.00985   -0.06755
 10 O     0.69299    0.00985   -0.06755
 11 O    -0.00000    0.02130   -1.18446
 12 O     0.00000   -0.03177    0.30638
 13 Ti    0.00000   -0.02646   -0.54248
 14 Ti    0.00000   -0.06414   -0.59239
 15 O     0.02557    0.02144    0.09676
 16 O    -0.02557    0.02144    0.09676
 17 O    -0.00000    0.06344    0.95292
 18 O    -0.00000    0.13030    0.82799
 19 Ti    0.00000   -0.11586   -0.78173
 20 Ti    0.00000   -1.05788   -1.69260
 21 O    -0.28098    0.15327    0.31551
 22 O     0.28098    0.15327    0.31551
 23 O    -0.00000    0.28766    0.30354
 24 O    -0.00000    0.00092    1.96136
 25 Ti   -0.00000    0.00015   -3.02516
 26 Ti    0.00000   -0.00002    3.29521
 27 O    -2.35961    0.00071   -1.02978
 28 O     2.35961    0.00071   -1.02978
 29 O    -0.00000    0.00546    0.70555
 30 O    -0.00000    0.00282   -1.94109
 31 Ti   -0.00000    0.00758    2.38968
 32 Ti    0.00000   -0.03587   -0.45789
 33 O    -0.72915    0.00625   -0.04389
 34 O     0.72915    0.00625   -0.04389
 35 O    -0.00000    0.02525   -1.17299
 36 O     0.00000   -0.01953    0.36153
 37 Ti   -0.00000    0.10750   -0.56474
 38 Ti   -0.00000    0.04121   -0.59961
 39 O     0.01156   -0.01475    0.08858
 40 O    -0.01156   -0.01475    0.08858
 41 O     0.00000   -0.04277    0.60756
 42 O     0.00000   -0.06656    0.88474
 43 Ti    0.00000   -0.37844   -1.04377
 44 Ti    0.00000   -0.10359   -1.41246
 45 O    -0.55945    1.05112    0.53236
 46 O     0.55945    1.05112    0.53236
 47 O     0.00000   -0.05411    0.66942
 48 O    -0.00000    0.00041    1.96451
 49 Ti    0.00000   -0.00228   -3.02788
 50 Ti   -0.00000    0.00171    3.29674
 51 O    -2.35961   -0.00044   -1.02967
 52 O     2.35961   -0.00044   -1.02967
 53 O    -0.00000    0.01435    0.72080
 54 O     0.00000   -0.00086   -1.94310
 55 Ti    0.00000   -0.00033    2.39206
 56 Ti    0.00000   -0.05402   -0.50686
 57 O    -0.73190    0.02468   -0.03551
 58 O     0.73190    0.02468   -0.03551
 59 O    -0.00000    0.04212   -1.20720
 60 O    -0.00000    0.05747    0.28858
 61 Ti    0.00000   -0.03879   -0.52107
 62 Ti   -0.00000    0.02914   -0.58787
 63 O     0.01689    0.00791    0.08874
 64 O    -0.01689    0.00791    0.08874
 65 O     0.00000   -0.02251    0.89316
 66 O     0.00000   -0.12031    0.80388
 67 Ti   -0.00000    0.57835   -0.98009
 68 Ti   -0.00000    0.82270   -1.09167
 69 O    -0.60568   -1.18241    0.64893
 70 O     0.60568   -1.18241    0.64893
 71 O     0.00000   -0.21549    0.16106
 72 O    -0.00000    0.34395    0.34563
 73 N     0.00000   -0.12962   -0.45076
 74 O     0.00000   -0.32727   -0.10168
 75 N    -0.00000    0.37832    0.11984

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O     O               
                N N               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.769684   26.183779    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.893142   25.054728    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    5.061963   24.169127    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.859508   23.913197    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:40:27  -2.00   +inf  -620.265423    3      1      
iter:   2  13:42:25  -2.85  -3.15  -620.198290    3      1      
iter:   3  13:44:22  -3.34  -2.99  -620.240930    3      1      
iter:   4  13:46:19  -3.61  -3.39  -620.220858    3      1      
iter:   5  13:48:16  -3.65  -3.71  -620.222382    3      1      
iter:   6  13:50:13  -4.04  -3.86  -620.221045    3      1      
iter:   7  13:52:10  -4.68  -3.93  -620.221209    2      1      
iter:   8  13:54:07  -4.62  -4.04  -620.220325    3      1      
iter:   9  13:56:04  -4.96  -4.22  -620.221601    2      1      
iter:  10  13:57:59  -5.33  -4.30  -620.219535    2      1      
iter:  11  13:59:53  -5.57  -4.31  -620.220703    2      1      
iter:  12  14:01:47  -5.89  -4.61  -620.220840    2      1      
iter:  13  14:03:43  -6.27  -4.61  -620.220453    2      1      
iter:  14  14:05:36  -6.57  -4.78  -620.220447    2      1      
iter:  15  14:07:31  -6.38  -4.86  -620.221203    2      1      
iter:  16  14:09:25  -6.87  -4.82  -620.220354    2      1      
iter:  17  14:11:18  -7.01  -5.02  -620.220721    2      1      
iter:  18  14:13:09  -7.60  -5.41  -620.220697    2      1      

Converged after 18 iterations.

Dipole moment: (-53.280762, -47.237853, 1.127111) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +662.190084
Potential:     -822.412751
External:        +0.000000
XC:            -491.921569
Entropy (-ST):   -0.366270
Local:          +32.106674
--------------------------
Free energy:   -620.403832
Extrapolated:  -620.220697

Fermi level: -5.69642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.88972    0.19413
  0   298     -5.75293    0.14170
  0   299     -5.62323    0.07217
  0   300     -5.06230    0.00039

  1   297     -5.94803    0.41123
  1   298     -5.81942    0.34392
  1   299     -5.62185    0.14300
  1   300     -5.06070    0.00077



Forces in eV/Ang:
  0 O    -0.00000    0.00024    1.96391
  1 Ti   -0.00000    0.00050   -3.03761
  2 Ti    0.00000   -0.00110    3.29851
  3 O    -2.35999   -0.00016   -1.03008
  4 O     2.35999   -0.00016   -1.03008
  5 O     0.00000   -0.00633    0.71746
  6 O    -0.00000    0.00404   -1.94462
  7 Ti    0.00000   -0.00263    2.37690
  8 Ti   -0.00000    0.09174   -0.44234
  9 O    -0.69232    0.00983   -0.06805
 10 O     0.69232    0.00983   -0.06805
 11 O    -0.00000    0.02122   -1.18618
 12 O     0.00000   -0.03144    0.30146
 13 Ti    0.00000   -0.02794   -0.53569
 14 Ti    0.00000   -0.06416   -0.58513
 15 O     0.02575    0.02158    0.09499
 16 O    -0.02575    0.02158    0.09499
 17 O    -0.00000    0.06354    0.94607
 18 O    -0.00000    0.12994    0.82103
 19 Ti    0.00000   -0.11678   -0.77580
 20 Ti    0.00000   -1.05508   -1.68726
 21 O    -0.27998    0.15485    0.31567
 22 O     0.27998    0.15485    0.31567
 23 O    -0.00000    0.28677    0.30354
 24 O    -0.00000    0.00092    1.96131
 25 Ti   -0.00000    0.00019   -3.02402
 26 Ti    0.00000   -0.00000    3.29613
 27 O    -2.35962    0.00071   -1.02970
 28 O     2.35962    0.00071   -1.02970
 29 O    -0.00000    0.00547    0.70460
 30 O    -0.00000    0.00280   -1.94179
 31 Ti   -0.00000    0.00765    2.38970
 32 Ti    0.00000   -0.03573   -0.45349
 33 O    -0.72847    0.00618   -0.04447
 34 O     0.72847    0.00618   -0.04447
 35 O    -0.00000    0.02526   -1.17489
 36 O     0.00000   -0.01974    0.35528
 37 Ti   -0.00000    0.10865   -0.55812
 38 Ti   -0.00000    0.04147   -0.59149
 39 O     0.01142   -0.01493    0.08700
 40 O    -0.01142   -0.01493    0.08700
 41 O     0.00000   -0.04349    0.59751
 42 O     0.00000   -0.06747    0.87674
 43 Ti    0.00000   -0.37801   -1.03669
 44 Ti    0.00000   -0.06107   -1.43843
 45 O    -0.56306    1.04690    0.54196
 46 O     0.56306    1.04690    0.54196
 47 O     0.00000   -0.05505    0.66865
 48 O    -0.00000    0.00042    1.96446
 49 Ti    0.00000   -0.00231   -3.02670
 50 Ti   -0.00000    0.00171    3.29768
 51 O    -2.35963   -0.00043   -1.02958
 52 O     2.35963   -0.00043   -1.02958
 53 O    -0.00000    0.01437    0.72003
 54 O     0.00000   -0.00084   -1.94376
 55 Ti    0.00000   -0.00024    2.39224
 56 Ti    0.00000   -0.05411   -0.50300
 57 O    -0.73123    0.02476   -0.03603
 58 O     0.73123    0.02476   -0.03603
 59 O    -0.00000    0.04211   -1.20880
 60 O    -0.00000    0.05745    0.28360
 61 Ti    0.00000   -0.03850   -0.51299
 62 Ti   -0.00000    0.02867   -0.57990
 63 O     0.01668    0.00809    0.08695
 64 O    -0.01668    0.00809    0.08695
 65 O     0.00000   -0.02161    0.88324
 66 O     0.00000   -0.11879    0.79594
 67 Ti   -0.00000    0.57709   -0.97586
 68 Ti   -0.00000    0.80968   -1.08168
 69 O    -0.59673   -1.17114    0.63422
 70 O     0.59673   -1.17114    0.63422
 71 O     0.00000   -0.21262    0.16114
 72 O    -0.00000    0.30240    0.32756
 73 N     0.00000   -0.07460   -0.48193
 74 O     0.00000   -0.47659   -0.05032
 75 N    -0.00000    0.42096    0.17826

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N O               
                  N               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.803636   26.204927    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.910489   25.074090    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    5.089731   24.154807    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.883275   23.915472    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:32:58  -2.02   +inf  -620.261120    3      1      
iter:   2  14:34:42  -2.88  -3.19  -620.199202    3      1      
iter:   3  14:36:26  -3.37  -3.02  -620.236564    3      1      
iter:   4  14:38:10  -3.42  -3.48  -620.216384    3      1      
iter:   5  14:39:54  -3.80  -3.67  -620.223699    3      1      
iter:   6  14:41:39  -4.42  -3.90  -620.225741    2      1      
iter:   7  14:43:24  -4.27  -3.89  -620.218552    3      1      
iter:   8  14:45:09  -4.94  -3.95  -620.221937    3      1      
iter:   9  14:46:54  -5.29  -4.25  -620.221852    2      1      
iter:  10  14:48:39  -5.43  -4.42  -620.223203    2      1      
iter:  11  14:50:24  -5.80  -4.52  -620.222765    2      1      
iter:  12  14:52:08  -6.21  -4.63  -620.222487    2      1      
iter:  13  14:53:53  -6.27  -4.71  -620.222627    2      1      
iter:  14  14:55:39  -6.86  -4.98  -620.222415    2      1      
iter:  15  14:57:24  -6.88  -4.99  -620.222560    2      1      
iter:  16  14:59:09  -7.22  -5.34  -620.222584    2      1      
iter:  17  15:00:52  -7.63  -5.43  -620.222628    2      1      

Converged after 17 iterations.

Dipole moment: (-53.280657, -47.233609, 1.133630) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +662.239777
Potential:     -822.469744
External:        +0.000000
XC:            -491.916846
Entropy (-ST):   -0.367736
Local:          +32.108052
--------------------------
Free energy:   -620.406497
Extrapolated:  -620.222628

Fermi level: -5.69041

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.88368    0.19412
  0   298     -5.74520    0.14081
  0   299     -5.61769    0.07240
  0   300     -5.07129    0.00045

  1   297     -5.94203    0.41123
  1   298     -5.81207    0.34287
  1   299     -5.61633    0.14348
  1   300     -5.06972    0.00089



Forces in eV/Ang:
  0 O    -0.00000    0.00024    1.96346
  1 Ti   -0.00000    0.00053   -3.03733
  2 Ti    0.00000   -0.00106    3.29878
  3 O    -2.35991   -0.00015   -1.03024
  4 O     2.35991   -0.00015   -1.03024
  5 O     0.00000   -0.00633    0.71660
  6 O    -0.00000    0.00403   -1.94512
  7 Ti    0.00000   -0.00242    2.37733
  8 Ti   -0.00000    0.09191   -0.43877
  9 O    -0.69167    0.00985   -0.06845
 10 O     0.69167    0.00985   -0.06845
 11 O    -0.00000    0.02120   -1.18734
 12 O     0.00000   -0.03111    0.29715
 13 Ti    0.00000   -0.02898   -0.52929
 14 Ti    0.00000   -0.06385   -0.57889
 15 O     0.02592    0.02182    0.09348
 16 O    -0.02592    0.02182    0.09348
 17 O    -0.00000    0.06364    0.94023
 18 O    -0.00000    0.12977    0.81489
 19 Ti    0.00000   -0.11831   -0.77122
 20 Ti    0.00000   -1.05277   -1.68313
 21 O    -0.27905    0.15660    0.31542
 22 O     0.27905    0.15660    0.31542
 23 O    -0.00000    0.28670    0.30258
 24 O    -0.00000    0.00092    1.96083
 25 Ti   -0.00000    0.00025   -3.02365
 26 Ti    0.00000   -0.00004    3.29641
 27 O    -2.35954    0.00070   -1.02984
 28 O     2.35954    0.00070   -1.02984
 29 O    -0.00000    0.00545    0.70355
 30 O    -0.00000    0.00280   -1.94230
 31 Ti   -0.00000    0.00773    2.39031
 32 Ti    0.00000   -0.03582   -0.44937
 33 O    -0.72780    0.00612   -0.04487
 34 O     0.72780    0.00612   -0.04487
 35 O    -0.00000    0.02522   -1.17619
 36 O     0.00000   -0.02002    0.34977
 37 Ti   -0.00000    0.10999   -0.55180
 38 Ti   -0.00000    0.04167   -0.58415
 39 O     0.01123   -0.01507    0.08560
 40 O    -0.01123   -0.01507    0.08560
 41 O     0.00000   -0.04416    0.58896
 42 O     0.00000   -0.06836    0.86994
 43 Ti    0.00000   -0.37763   -1.03156
 44 Ti    0.00000   -0.02103   -1.47468
 45 O    -0.56600    1.04306    0.55090
 46 O     0.56600    1.04306    0.55090
 47 O     0.00000   -0.05619    0.66883
 48 O    -0.00000    0.00042    1.96399
 49 Ti    0.00000   -0.00240   -3.02637
 50 Ti   -0.00000    0.00170    3.29790
 51 O    -2.35955   -0.00044   -1.02974
 52 O     2.35955   -0.00044   -1.02974
 53 O    -0.00000    0.01440    0.71913
 54 O     0.00000   -0.00082   -1.94427
 55 Ti    0.00000   -0.00053    2.39277
 56 Ti    0.00000   -0.05417   -0.49948
 57 O    -0.73057    0.02480   -0.03644
 58 O     0.73057    0.02480   -0.03644
 59 O    -0.00000    0.04210   -1.21009
 60 O    -0.00000    0.05750    0.27922
 61 Ti    0.00000   -0.03881   -0.50494
 62 Ti   -0.00000    0.02794   -0.57245
 63 O     0.01643    0.00811    0.08553
 64 O    -0.01643    0.00811    0.08553
 65 O     0.00000   -0.02088    0.87438
 66 O     0.00000   -0.11750    0.78912
 67 Ti   -0.00000    0.57654   -0.97364
 68 Ti   -0.00000    0.79756   -1.07356
 69 O    -0.58763   -1.16072    0.61992
 70 O     0.58763   -1.16072    0.61992
 71 O     0.00000   -0.21030    0.16124
 72 O    -0.00000    0.22205    0.26325
 73 N     0.00000   -0.07035   -0.45126
 74 O     0.00000   -0.45981   -0.06098
 75 N    -0.00000    0.35551    0.21123

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N O               
                  N               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.835465   26.225749    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.928663   25.093461    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    5.117546   24.143066    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.906374   23.920292    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:40:05  -2.06   +inf  -620.229309    3      1      
iter:   2  15:41:52  -2.93  -3.46  -620.222918    3      1      
iter:   3  15:43:37  -3.43  -3.55  -620.236493    3      1      
iter:   4  15:45:22  -3.70  -3.47  -620.215789    3      1      
iter:   5  15:47:07  -3.73  -3.66  -620.223215    3      1      
iter:   6  15:48:53  -4.52  -3.89  -620.219667    2      1      
iter:   7  15:50:39  -4.41  -3.99  -620.219638    3      1      
iter:   8  15:52:25  -4.78  -4.08  -620.220495    2      1      
iter:   9  15:54:10  -4.99  -4.26  -620.221260    2      1      
iter:  10  15:55:55  -5.57  -4.50  -620.221236    2      1      
iter:  11  15:57:39  -6.10  -4.60  -620.220935    2      1      
iter:  12  15:59:23  -6.24  -4.68  -620.221888    2      1      
iter:  13  16:01:08  -6.27  -4.67  -620.220965    2      1      
iter:  14  16:02:54  -6.75  -4.86  -620.221257    2      1      
iter:  15  16:04:39  -7.10  -5.10  -620.221339    2      1      
iter:  16  16:06:23  -7.19  -5.12  -620.221273    2      1      
iter:  17  16:08:08  -7.45  -5.34  -620.221214    2      1      

Converged after 17 iterations.

Dipole moment: (-53.280564, -47.229164, 1.137613) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +662.121742
Potential:     -822.396685
External:        +0.000000
XC:            -491.872053
Entropy (-ST):   -0.369231
Local:          +32.110398
--------------------------
Free energy:   -620.405830
Extrapolated:  -620.221214

Fermi level: -5.68676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.87994    0.19410
  0   298     -5.73997    0.13999
  0   299     -5.61454    0.07265
  0   300     -5.07935    0.00051

  1   297     -5.93835    0.41122
  1   298     -5.80716    0.34188
  1   299     -5.61321    0.14399
  1   300     -5.07781    0.00101



Forces in eV/Ang:
  0 O    -0.00000    0.00022    1.96331
  1 Ti   -0.00000    0.00050   -3.03637
  2 Ti    0.00000   -0.00109    3.29942
  3 O    -2.35978   -0.00016   -1.03026
  4 O     2.35978   -0.00016   -1.03026
  5 O     0.00000   -0.00635    0.71580
  6 O    -0.00000    0.00401   -1.94568
  7 Ti    0.00000   -0.00265    2.37723
  8 Ti   -0.00000    0.09186   -0.43596
  9 O    -0.69112    0.00983   -0.06888
 10 O     0.69112    0.00983   -0.06888
 11 O    -0.00000    0.02114   -1.18857
 12 O     0.00000   -0.03080    0.29344
 13 Ti    0.00000   -0.03000   -0.52374
 14 Ti    0.00000   -0.06369   -0.57241
 15 O     0.02613    0.02195    0.09211
 16 O    -0.02613    0.02195    0.09211
 17 O    -0.00000    0.06388    0.93506
 18 O    -0.00000    0.12967    0.80966
 19 Ti    0.00000   -0.11811   -0.76652
 20 Ti    0.00000   -1.05042   -1.67800
 21 O    -0.27848    0.15812    0.31486
 22 O     0.27848    0.15812    0.31486
 23 O    -0.00000    0.28684    0.30085
 24 O    -0.00000    0.00091    1.96069
 25 Ti   -0.00000    0.00028   -3.02269
 26 Ti    0.00000   -0.00000    3.29707
 27 O    -2.35941    0.00070   -1.02988
 28 O     2.35941    0.00070   -1.02988
 29 O    -0.00000    0.00547    0.70261
 30 O    -0.00000    0.00280   -1.94287
 31 Ti   -0.00000    0.00780    2.39013
 32 Ti    0.00000   -0.03568   -0.44608
 33 O    -0.72723    0.00608   -0.04536
 34 O     0.72723    0.00608   -0.04536
 35 O    -0.00000    0.02523   -1.17755
 36 O     0.00000   -0.02023    0.34510
 37 Ti   -0.00000    0.11092   -0.54606
 38 Ti   -0.00000    0.04158   -0.57720
 39 O     0.01123   -0.01515    0.08448
 40 O    -0.01123   -0.01515    0.08448
 41 O     0.00000   -0.04483    0.58160
 42 O     0.00000   -0.06935    0.86391
 43 Ti    0.00000   -0.37808   -1.02596
 44 Ti   -0.00000    0.00846   -1.48242
 45 O    -0.57055    1.04140    0.56010
 46 O     0.57055    1.04140    0.56010
 47 O     0.00000   -0.05725    0.66726
 48 O    -0.00000    0.00044    1.96387
 49 Ti    0.00000   -0.00240   -3.02534
 50 Ti   -0.00000    0.00169    3.29861
 51 O    -2.35942   -0.00042   -1.02976
 52 O     2.35942   -0.00042   -1.02976
 53 O    -0.00000    0.01441    0.71832
 54 O     0.00000   -0.00081   -1.94481
 55 Ti    0.00000   -0.00037    2.39270
 56 Ti    0.00000   -0.05423   -0.49663
 57 O    -0.73002    0.02487   -0.03691
 58 O     0.73002    0.02487   -0.03691
 59 O    -0.00000    0.04209   -1.21125
 60 O    -0.00000    0.05748    0.27541
 61 Ti    0.00000   -0.03880   -0.49831
 62 Ti   -0.00000    0.02769   -0.56607
 63 O     0.01637    0.00815    0.08412
 64 O    -0.01637    0.00815    0.08412
 65 O     0.00000   -0.02014    0.86667
 66 O     0.00000   -0.11628    0.78289
 67 Ti   -0.00000    0.57527   -0.97079
 68 Ti   -0.00000    0.78845   -1.06616
 69 O    -0.58068   -1.15314    0.60610
 70 O     0.58068   -1.15314    0.60610
 71 O     0.00000   -0.20847    0.16033
 72 O    -0.00000    0.21462    0.22090
 73 N    -0.00000    0.04232   -0.38099
 74 O     0.00000   -0.58238   -0.05734
 75 N    -0.00000    0.38111    0.22114

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N O               
                  N               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.871377   26.243365    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.943243   25.108683    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    5.141171   24.126321    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.927066   23.921550    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:50:02  -2.07   +inf  -620.241829    3      1      
iter:   2  16:51:44  -2.91  -3.32  -620.199449    3      1      
iter:   3  16:53:29  -3.39  -3.19  -620.227583    3      1      
iter:   4  16:55:14  -3.68  -3.58  -620.222437    3      1      
iter:   5  16:56:59  -3.68  -3.74  -620.219699    3      1      
iter:   6  16:58:44  -4.38  -3.94  -620.217792    2      1      
iter:   7  17:00:25  -4.43  -4.02  -620.217997    3      1      
iter:   8  17:02:09  -4.70  -4.20  -620.218479    3      1      
iter:   9  17:03:54  -5.36  -4.35  -620.218037    2      1      
iter:  10  17:05:38  -5.59  -4.42  -620.219527    2      1      
iter:  11  17:07:23  -5.79  -4.56  -620.219017    2      1      
iter:  12  17:09:07  -6.28  -4.61  -620.218833    2      1      
iter:  13  17:10:51  -6.64  -4.86  -620.218774    2      1      
iter:  14  17:12:35  -6.77  -4.88  -620.218697    2      1      
iter:  15  17:14:19  -6.72  -5.02  -620.218978    2      1      
iter:  16  17:16:05  -7.27  -5.14  -620.218831    2      1      
iter:  17  17:17:49  -7.67  -5.15  -620.218916    2      1      

Converged after 17 iterations.

Dipole moment: (-53.280472, -47.222729, 1.141375) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +662.192248
Potential:     -822.466359
External:        +0.000000
XC:            -491.875468
Entropy (-ST):   -0.370891
Local:          +32.116110
--------------------------
Free energy:   -620.404362
Extrapolated:  -620.218916

Fermi level: -5.68338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.87640    0.19406
  0   298     -5.73484    0.13909
  0   299     -5.61179    0.07296
  0   300     -5.08865    0.00058

  1   297     -5.93483    0.41118
  1   298     -5.80237    0.34077
  1   299     -5.61049    0.14464
  1   300     -5.08712    0.00114



Forces in eV/Ang:
  0 O    -0.00000    0.00020    1.96256
  1 Ti   -0.00000    0.00050   -3.03648
  2 Ti    0.00000   -0.00107    3.29948
  3 O    -2.35966   -0.00016   -1.03046
  4 O     2.35966   -0.00016   -1.03046
  5 O     0.00000   -0.00636    0.71504
  6 O    -0.00000    0.00399   -1.94612
  7 Ti    0.00000   -0.00246    2.37776
  8 Ti   -0.00000    0.09206   -0.43232
  9 O    -0.69045    0.00983   -0.06918
 10 O     0.69045    0.00983   -0.06918
 11 O    -0.00000    0.02110   -1.18990
 12 O     0.00000   -0.03049    0.28914
 13 Ti    0.00000   -0.03069   -0.51713
 14 Ti    0.00000   -0.06293   -0.56533
 15 O     0.02627    0.02207    0.09072
 16 O    -0.02627    0.02207    0.09072
 17 O    -0.00000    0.06409    0.92849
 18 O    -0.00000    0.12951    0.80348
 19 Ti    0.00000   -0.11782   -0.76217
 20 Ti    0.00000   -1.04657   -1.67358
 21 O    -0.27737    0.15907    0.31426
 22 O     0.27737    0.15907    0.31426
 23 O    -0.00000    0.28624    0.29921
 24 O    -0.00000    0.00092    1.95992
 25 Ti   -0.00000    0.00031   -3.02271
 26 Ti    0.00000   -0.00002    3.29714
 27 O    -2.35930    0.00069   -1.03007
 28 O     2.35930    0.00069   -1.03007
 29 O    -0.00000    0.00546    0.70167
 30 O    -0.00000    0.00281   -1.94333
 31 Ti   -0.00000    0.00786    2.39091
 32 Ti    0.00000   -0.03581   -0.44199
 33 O    -0.72657    0.00602   -0.04559
 34 O     0.72657    0.00602   -0.04559
 35 O    -0.00000    0.02521   -1.17901
 36 O     0.00000   -0.02041    0.33972
 37 Ti   -0.00000    0.11213   -0.53882
 38 Ti   -0.00000    0.04113   -0.56916
 39 O     0.01104   -0.01525    0.08339
 40 O    -0.01104   -0.01525    0.08339
 41 O     0.00000   -0.04545    0.57385
 42 O     0.00000   -0.07012    0.85707
 43 Ti    0.00000   -0.37881   -1.02223
 44 Ti   -0.00000    0.04253   -1.51869
 45 O    -0.57134    1.03677    0.56691
 46 O     0.57134    1.03677    0.56691
 47 O     0.00000   -0.05746    0.66787
 48 O    -0.00000    0.00045    1.96310
 49 Ti    0.00000   -0.00243   -3.02541
 50 Ti   -0.00000    0.00169    3.29863
 51 O    -2.35931   -0.00042   -1.02997
 52 O     2.35931   -0.00042   -1.02997
 53 O    -0.00000    0.01443    0.71757
 54 O     0.00000   -0.00078   -1.94527
 55 Ti    0.00000   -0.00062    2.39330
 56 Ti    0.00000   -0.05428   -0.49312
 57 O    -0.72934    0.02491   -0.03722
 58 O     0.72934    0.02491   -0.03722
 59 O    -0.00000    0.04207   -1.21253
 60 O    -0.00000    0.05747    0.27102
 61 Ti    0.00000   -0.03933   -0.49020
 62 Ti   -0.00000    0.02717   -0.55879
 63 O     0.01622    0.00825    0.08282
 64 O    -0.01622    0.00825    0.08282
 65 O     0.00000   -0.01955    0.85805
 66 O     0.00000   -0.11516    0.77590
 67 Ti   -0.00000    0.57406   -0.96913
 68 Ti   -0.00000    0.77724   -1.05869
 69 O    -0.57090   -1.14252    0.59191
 70 O     0.57090   -1.14252    0.59191
 71 O     0.00000   -0.20666    0.16038
 72 O    -0.00000    0.28221    0.10405
 73 N    -0.00000    0.11073   -0.32493
 74 O     0.00000   -0.55155    0.02400
 75 N    -0.00000    0.26983    0.22507

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O    NO               
                  N               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.908780   26.257540    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.955619   25.119937    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    5.160583   24.108932    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.943172   23.921961    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:41:59  -2.14   +inf  -620.216022    3      1      
iter:   2  17:43:40  -2.95  -3.47  -620.229181    3      1      
iter:   3  17:45:27  -3.42  -3.52  -620.211473    2      1      
iter:   4  17:47:13  -3.75  -3.59  -620.223518    3      1      
iter:   5  17:48:58  -3.72  -3.69  -620.217552    3      1      
iter:   6  17:50:39  -4.41  -3.98  -620.218037    2      1      
iter:   7  17:52:23  -4.48  -4.04  -620.217403    3      1      
iter:   8  17:54:08  -4.64  -4.27  -620.217155    3      1      
iter:   9  17:55:52  -5.34  -4.40  -620.217721    2      1      
iter:  10  17:57:37  -5.64  -4.57  -620.217437    2      1      
iter:  11  17:59:21  -5.74  -4.65  -620.218359    2      1      
iter:  12  18:01:01  -6.10  -4.57  -620.217694    2      1      
iter:  13  18:02:47  -6.72  -4.93  -620.217670    2      1      
iter:  14  18:04:32  -6.78  -4.99  -620.217933    2      1      
iter:  15  18:06:17  -7.28  -5.08  -620.217916    2      1      
iter:  16  18:08:01  -7.11  -5.21  -620.217656    2      1      
iter:  17  18:09:42  -7.39  -5.33  -620.217950    2      1      
iter:  18  18:11:21  -7.91  -5.41  -620.217824    2      1      

Converged after 18 iterations.

Dipole moment: (-53.280365, -47.215671, 1.139514) |e|*Ang

Energy contributions relative to reference atoms: (reference = -662607.151383)

Kinetic:       +662.141149
Potential:     -822.440962
External:        +0.000000
XC:            -491.852357
Entropy (-ST):   -0.372494
Local:          +32.120593
--------------------------
Free energy:   -620.404071
Extrapolated:  -620.217824

Fermi level: -5.68521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -5.87811    0.19403
  0   298     -5.73479    0.13810
  0   299     -5.61441    0.07334
  0   300     -5.09991    0.00064

  1   297     -5.93662    0.41117
  1   298     -5.80268    0.33955
  1   299     -5.61314    0.14544
  1   300     -5.09840    0.00125


