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

User:   hao@node430.cluster
Date:   Thu May  6 10:31:20 2021
Arch:   x86_64
Pid:    32260
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: 136.26 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               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.449328   16.688974    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.053868   17.873353    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.454468   18.126019    ( 0.0000,  0.0000,  0.0000)
  15 O      1.301868   -0.039750   17.988155    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255481   -0.039750   17.988155    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.433469   19.297394    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.459678   19.999937    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.144337   21.529462    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.407284   21.120985    ( 0.0000,  0.0000,  0.0000)
  21 O      4.509666   -0.089059   21.470709    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047684   -0.089059   21.470709    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.394972   22.617400    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.426382   16.688917    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.928205   17.881350    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.434274   18.133294    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302330    2.943095   17.990939    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255019    2.943095   17.990939    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.415497   19.294611    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.454431   20.004692    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.838268   21.522488    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.391006   21.119070    ( 0.0000,  0.0000,  0.0000)
  45 O      4.510625    2.896266   21.456679    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046725    2.896266   21.456679    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.369485   22.623274    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.412345   16.685478    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.911127   17.876208    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.416731   18.129599    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302573    5.923513   17.991227    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254776    5.923513   17.991227    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.393001   19.285145    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.433740   20.007962    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.822728   21.535585    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.372348   21.110494    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507522    5.882849   21.474451    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049827    5.882849   21.474451    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.356339   22.620591    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.592143   25.580661    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.865840   24.456539    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.221788   25.545338    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.923994   24.429357    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:34:50  +0.74   +inf  -739.380654    5      1      
iter:   2  10:37:24  -0.12  -0.89  -700.278914    5      1      
iter:   3  10:39:59  +0.38  -0.94  -621.848944    35     1      
iter:   4  10:42:33  +0.60  -1.17  -618.962794    4      1      
iter:   5  10:45:07  +0.07  -1.33  -621.228080    3      1      
iter:   6  10:47:40  -0.09  -1.37  -645.327334    4      1      
iter:   7  10:50:13  -0.21  -1.17  -622.921366    30     1      
iter:   8  10:52:47  +0.32  -1.42  -739.647003    38     1      
iter:   9  10:55:20  -0.42  -0.92  -633.257386    35     1      
iter:  10  10:57:54  -0.72  -1.39  -624.747911    34     1      
iter:  11  11:00:27  -0.43  -1.54  -637.075250    36     1      
iter:  12  11:03:00  -0.65  -1.34  -622.382763    31     1      
iter:  13  11:05:35  -0.30  -1.56  -623.307772    33     1      
iter:  14  11:08:09  -0.93  -1.57  -625.448173    31     1      
iter:  15  11:10:44  -1.41  -1.64  -623.761178    35     1      
iter:  16  11:13:18  -1.15  -1.68  -623.715346    34     1      
iter:  17  11:15:53  -1.24  -1.67  -628.122060    34     1      
iter:  18  11:18:27  -1.82  -1.79  -624.468956    36     1      
iter:  19  11:21:00  -1.48  -1.81  -622.586628    4      1      
iter:  20  11:23:35  -1.84  -1.85  -622.502547    4      1      
iter:  21  11:26:08  -1.83  -1.91  -622.545997    3      1      
iter:  22  11:28:42  -1.97  -1.99  -622.905777    4      1      
iter:  23  11:31:16  -2.24  -2.00  -622.432158    4      1      
iter:  24  11:33:50  -1.78  -2.05  -623.491359    3      1      
iter:  25  11:36:24  -2.52  -2.12  -622.828532    5      1      
iter:  26  11:38:58  -2.54  -2.16  -622.538991    4      1      
iter:  27  11:41:32  -3.03  -2.39  -622.520485    3      1      
iter:  28  11:44:05  -2.41  -2.48  -622.449293    4      1      
iter:  29  11:46:39  -3.05  -2.51  -622.446302    3      1      
iter:  30  11:49:12  -2.76  -2.52  -622.413556    3      1      
iter:  31  11:51:46  -3.06  -2.70  -622.405894    3      1      
iter:  32  11:54:20  -3.09  -2.78  -622.416070    3      1      
iter:  33  11:56:53  -3.24  -2.97  -622.420115    3      1      
iter:  34  11:59:27  -3.54  -3.11  -622.416305    3      1      
iter:  35  12:02:01  -3.88  -3.23  -622.408831    3      1      
iter:  36  12:04:35  -3.96  -3.33  -622.415962    3      1      
iter:  37  12:07:09  -4.35  -3.39  -622.411736    3      1      
iter:  38  12:09:43  -4.54  -3.51  -622.409190    3      1      
iter:  39  12:12:16  -4.90  -3.78  -622.413044    3      1      
iter:  40  12:14:50  -5.42  -3.90  -622.412757    2      1      
iter:  41  12:17:25  -5.43  -3.91  -622.413168    2      1      
iter:  42  12:19:59  -5.74  -3.96  -622.413100    2      1      
iter:  43  12:22:33  -5.89  -4.01  -622.412826    2      1      
iter:  44  12:25:07  -5.99  -4.19  -622.412988    2      1      
iter:  45  12:27:40  -6.21  -4.34  -622.413012    2      1      
iter:  46  12:30:14  -6.23  -4.43  -622.413002    2      1      
iter:  47  12:32:47  -6.23  -4.60  -622.412987    2      1      
iter:  48  12:35:21  -6.54  -4.85  -622.412960    2      1      
iter:  49  12:37:55  -6.67  -4.88  -622.412926    2      1      
iter:  50  12:40:28  -6.83  -4.98  -622.412928    2      1      
iter:  51  12:43:02  -6.95  -5.09  -622.412957    2      1      
iter:  52  12:45:36  -7.03  -5.28  -622.412974    2      1      
iter:  53  12:48:10  -7.07  -5.38  -622.412979    1      1      
iter:  54  12:50:44  -7.07  -5.45  -622.412978    2      1      
iter:  55  12:53:18  -7.21  -5.52  -622.412972    2      1      
iter:  56  12:55:52  -7.30  -5.68  -622.412970    2      1      
iter:  57  12:58:26  -7.27  -5.73  -622.412972    2      1      
iter:  58  13:01:00  -7.35  -5.91  -622.412972    2      1      
iter:  59  13:03:34  -7.38  -6.09  -622.412971    2      1      
iter:  60  13:06:08  -7.41  -6.18  -622.412970    2      1      

Converged after 60 iterations.

Dipole moment: (-53.305352, -9.100838, 0.565770) |e|*Ang

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

Kinetic:       +669.902316
Potential:     -829.702605
External:        +0.000000
XC:            -494.727410
Entropy (-ST):   -0.190447
Local:          +32.209953
--------------------------
Free energy:   -622.508193
Extrapolated:  -622.412970

Fermi level: -5.46031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.41412    0.22221
  0   298     -5.63780    0.19002
  0   299     -5.25328    0.02489
  0   300     -5.20829    0.01655

  1   297     -6.44011    0.44442
  1   298     -5.63556    0.37879
  1   299     -5.25351    0.04989
  1   300     -4.99254    0.00410



Forces in eV/Ang:
  0 O     0.00000   -0.00114    2.34006
  1 Ti    0.00000   -0.00026   -3.83753
  2 Ti    0.00000   -0.00007    2.87128
  3 O    -2.46617   -0.00012   -0.90892
  4 O     2.46617   -0.00012   -0.90892
  5 O     0.00000   -0.00896    1.62766
  6 O     0.00000   -0.00686   -1.38759
  7 Ti    0.00000   -0.00657    1.86808
  8 Ti   -0.00000    0.00125   -1.64908
  9 O    -0.95337   -0.02749    0.26266
 10 O     0.95337   -0.02749    0.26266
 11 O     0.00000   -0.06015   -0.79049
 12 O     0.00000   -0.03566   -0.00713
 13 Ti   -0.00000    0.01936    0.01971
 14 Ti    0.00000   -0.04661   -0.01063
 15 O     0.01773   -0.00933    0.00430
 16 O    -0.01773   -0.00933    0.00430
 17 O     0.00000   -0.03951   -0.04548
 18 O    -0.00000    0.01262   -0.00172
 19 Ti    0.00000   -0.00570   -0.03558
 20 Ti    0.00000   -0.01830   -0.01388
 21 O    -0.02737   -0.01630    0.00892
 22 O     0.02737   -0.01630    0.00892
 23 O    -0.00000    0.01342    0.01747
 24 O     0.00000   -0.00146    2.33983
 25 Ti   -0.00000    0.00219   -3.83760
 26 Ti    0.00000   -0.00022    2.87216
 27 O    -2.46607   -0.00047   -0.90888
 28 O     2.46607   -0.00047   -0.90888
 29 O     0.00000   -0.00956    1.62535
 30 O     0.00000   -0.00462   -1.39032
 31 Ti   -0.00000    0.01942    1.87737
 32 Ti    0.00000   -0.01243   -1.63415
 33 O    -0.95488   -0.03466    0.25825
 34 O     0.95488   -0.03466    0.25825
 35 O     0.00000   -0.05990   -0.81068
 36 O    -0.00000    0.04151   -0.00617
 37 Ti   -0.00000    0.03336    0.00806
 38 Ti   -0.00000    0.02458   -0.02446
 39 O    -0.00041    0.00364    0.00150
 40 O     0.00041    0.00364    0.00150
 41 O    -0.00000    0.03112   -0.01240
 42 O     0.00000   -0.02042    0.05727
 43 Ti   -0.00000    0.02111   -0.00124
 44 Ti    0.00000   -0.01734    0.02961
 45 O     0.02706   -0.01012    0.00752
 46 O    -0.02706   -0.01012    0.00752
 47 O     0.00000   -0.00718   -0.02851
 48 O     0.00000   -0.00108    2.33968
 49 Ti   -0.00000    0.00210   -3.83672
 50 Ti    0.00000   -0.00030    2.87106
 51 O    -2.46619    0.00009   -0.90887
 52 O     2.46619    0.00009   -0.90887
 53 O     0.00000   -0.00824    1.62211
 54 O     0.00000   -0.00060   -1.38763
 55 Ti    0.00000   -0.01636    1.88292
 56 Ti    0.00000   -0.01329   -1.65781
 57 O    -0.95734   -0.03144    0.26170
 58 O     0.95734   -0.03144    0.26170
 59 O     0.00000   -0.06001   -0.78778
 60 O     0.00000   -0.01837    0.00875
 61 Ti    0.00000   -0.03219   -0.01767
 62 Ti   -0.00000    0.01775    0.02021
 63 O    -0.00855    0.03106   -0.01483
 64 O     0.00855    0.03106   -0.01483
 65 O    -0.00000    0.02736    0.02573
 66 O    -0.00000    0.00771   -0.03861
 67 Ti    0.00000   -0.01062   -0.01500
 68 Ti    0.00000   -0.01670   -0.02677
 69 O     0.01661   -0.01395   -0.01190
 70 O    -0.01661   -0.01395   -0.01190
 71 O     0.00000   -0.01424    0.02610
 72 O    -0.00000    0.01673    0.01038
 73 N     0.00000   -0.04594   -0.04528
 74 O    -0.00000    0.05292    0.18555
 75 N     0.00000   -0.01588   -0.15846

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.448820   16.688874    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.053587   17.873639    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453801   18.125869    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302122   -0.039880   17.988217    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255227   -0.039880   17.988217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.432905   19.296749    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.459858   19.999915    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.144418   21.528958    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.407028   21.120791    ( 0.0000,  0.0000,  0.0000)
  21 O      4.509275   -0.089284   21.470845    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048074   -0.089284   21.470845    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.395165   22.617654    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.426978   16.688831    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.928686   17.881466    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.434627   18.132945    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302325    2.943151   17.990962    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255024    2.943151   17.990962    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.415946   19.294439    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.454139   20.005513    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.838570   21.522474    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.390765   21.119497    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511011    2.896128   21.456796    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046339    2.896128   21.456796    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.369383   22.622871    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.412086   16.685608    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.910671   17.875958    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.416985   18.129890    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302451    5.923962   17.991016    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254898    5.923962   17.991016    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.393394   19.285523    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.433848   20.007411    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.822576   21.535376    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.372117   21.110120    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507760    5.882656   21.474291    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049590    5.882656   21.474291    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.356137   22.620969    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.592179   25.580982    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.865055   24.456093    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.222541   25.548147    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.923681   24.427284    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:32:39  -3.38   +inf  -622.439464    3      1      
iter:   2  14:35:13  -4.01  -3.50  -622.430004    3      1      
iter:   3  14:37:48  -3.65  -3.64  -622.402632    3      1      
iter:   4  14:40:21  -4.37  -3.41  -622.413700    3      1      
iter:   5  14:42:55  -4.43  -3.81  -622.422300    3      1      
iter:   6  14:45:29  -4.50  -3.89  -622.419299    3      1      
iter:   7  14:48:03  -4.98  -3.96  -622.414263    3      1      
iter:   8  14:50:37  -4.99  -4.26  -622.413774    2      1      
iter:   9  14:53:11  -5.08  -4.40  -622.414027    2      1      
iter:  10  14:55:44  -5.52  -4.51  -622.413742    2      1      
iter:  11  14:58:18  -5.69  -4.79  -622.413818    2      1      
iter:  12  15:00:53  -5.70  -4.87  -622.413820    2      1      
iter:  13  15:03:28  -5.76  -4.92  -622.413805    2      1      
iter:  14  15:06:03  -6.06  -4.95  -622.413817    2      1      
iter:  15  15:08:37  -6.06  -4.93  -622.413806    2      1      
iter:  16  15:11:11  -6.32  -5.07  -622.413783    2      1      
iter:  17  15:13:45  -6.40  -5.16  -622.413769    2      1      
iter:  18  15:16:19  -6.44  -5.16  -622.413763    1      1      
iter:  19  15:18:53  -6.44  -5.15  -622.413773    2      1      
iter:  20  15:21:27  -6.83  -5.04  -622.413768    1      1      
iter:  21  15:24:02  -7.02  -5.11  -622.413774    2      1      
iter:  22  15:26:35  -7.00  -5.12  -622.413772    2      1      
iter:  23  15:29:10  -7.70  -5.10  -622.413774    2      1      

Converged after 23 iterations.

Dipole moment: (-53.305535, -9.060267, 0.552378) |e|*Ang

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

Kinetic:       +669.146371
Potential:     -829.109907
External:        +0.000000
XC:            -494.562921
Entropy (-ST):   -0.189415
Local:          +32.207391
--------------------------
Free energy:   -622.508482
Extrapolated:  -622.413774

Fermi level: -5.47622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.42655    0.22221
  0   298     -5.65414    0.19013
  0   299     -5.26973    0.02501
  0   300     -5.22141    0.01612

  1   297     -6.45250    0.44442
  1   298     -5.65190    0.37903
  1   299     -5.26996    0.05012
  1   300     -5.00537    0.00397



Forces in eV/Ang:
  0 O     0.00000   -0.00105    2.34025
  1 Ti    0.00000   -0.00034   -3.83802
  2 Ti    0.00000   -0.00015    2.87136
  3 O    -2.46720   -0.00007   -0.90909
  4 O     2.46720   -0.00007   -0.90909
  5 O     0.00000   -0.00884    1.62693
  6 O     0.00000   -0.00611   -1.38899
  7 Ti    0.00000   -0.00902    1.87002
  8 Ti    0.00000   -0.00083   -1.64569
  9 O    -0.95303   -0.02745    0.26164
 10 O     0.95303   -0.02745    0.26164
 11 O     0.00000   -0.05984   -0.79068
 12 O     0.00000   -0.02258   -0.00641
 13 Ti   -0.00000    0.01415    0.01586
 14 Ti    0.00000   -0.03321   -0.00449
 15 O     0.01032   -0.00583    0.00359
 16 O    -0.01032   -0.00583    0.00359
 17 O     0.00000   -0.03639   -0.04184
 18 O    -0.00000    0.00758   -0.00978
 19 Ti    0.00000   -0.00213   -0.00936
 20 Ti    0.00000   -0.01700   -0.01161
 21 O    -0.02067   -0.01149    0.00696
 22 O     0.02067   -0.01149    0.00696
 23 O    -0.00000    0.00330    0.00541
 24 O     0.00000   -0.00150    2.34010
 25 Ti   -0.00000    0.00186   -3.83844
 26 Ti    0.00000   -0.00017    2.87217
 27 O    -2.46707   -0.00043   -0.90904
 28 O     2.46707   -0.00043   -0.90904
 29 O     0.00000   -0.00953    1.62562
 30 O     0.00000   -0.00510   -1.39148
 31 Ti   -0.00000    0.01823    1.87746
 32 Ti    0.00000   -0.01122   -1.63701
 33 O    -0.95460   -0.03387    0.25852
 34 O     0.95460   -0.03387    0.25852
 35 O     0.00000   -0.06038   -0.80870
 36 O    -0.00000    0.02884   -0.00969
 37 Ti   -0.00000    0.02108    0.00981
 38 Ti   -0.00000    0.01846   -0.01276
 39 O     0.00183    0.00509    0.00004
 40 O    -0.00183    0.00509    0.00004
 41 O    -0.00000    0.02822   -0.01232
 42 O     0.00000   -0.01308    0.03385
 43 Ti   -0.00000    0.01475    0.00465
 44 Ti    0.00000   -0.01159    0.03089
 45 O     0.01415   -0.01135    0.00455
 46 O    -0.01415   -0.01135    0.00455
 47 O     0.00000   -0.00226   -0.02336
 48 O     0.00000   -0.00113    2.33986
 49 Ti   -0.00000    0.00250   -3.83747
 50 Ti    0.00000   -0.00028    2.87134
 51 O    -2.46721   -0.00000   -0.90903
 52 O     2.46721   -0.00000   -0.90903
 53 O     0.00000   -0.00841    1.62137
 54 O     0.00000   -0.00086   -1.38941
 55 Ti    0.00000   -0.01270    1.88429
 56 Ti    0.00000   -0.01247   -1.65254
 57 O    -0.95692   -0.03238    0.26082
 58 O     0.95692   -0.03238    0.26082
 59 O     0.00000   -0.05936   -0.79279
 60 O     0.00000   -0.01469    0.00679
 61 Ti    0.00000   -0.01638   -0.01340
 62 Ti   -0.00000    0.01127    0.01545
 63 O    -0.00798    0.02399   -0.01268
 64 O     0.00798    0.02399   -0.01268
 65 O    -0.00000    0.02422    0.01495
 66 O    -0.00000    0.00637   -0.03020
 67 Ti    0.00000   -0.01081   -0.00444
 68 Ti    0.00000   -0.01958   -0.01210
 69 O     0.01164   -0.01602   -0.01381
 70 O    -0.01164   -0.01602   -0.01381
 71 O     0.00000   -0.00419    0.00924
 72 O    -0.00000    0.02960   -0.06751
 73 N     0.00000   -0.05004    0.03264
 74 O     0.00000   -0.05721   -0.22872
 75 N    -0.00000    0.07211    0.24816

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.447982   16.688686    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.053101   17.874153    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.452656   18.125650    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302530   -0.040092   17.988330    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254819   -0.040092   17.988330    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.431830   19.295520    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.460149   19.999767    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.144531   21.528296    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.406538   21.120435    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508588   -0.089671   21.471086    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048761   -0.089671   21.471086    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.395417   22.618000    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.427993   16.688616    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.929477   17.881718    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435245   18.132404    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302343    2.943277   17.990987    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255006    2.943277   17.990987    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.416795   19.294098    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.453655   20.006834    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.839086   21.522519    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.390360   21.120356    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511609    2.895838   21.456985    ( 0.0000,  0.0000,  0.0000)
  46 O      2.045740    2.895838   21.456985    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.369244   22.622139    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.411619   16.685837    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.909971   17.875518    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.417405   18.130403    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302218    5.924756   17.990626    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255131    5.924756   17.990626    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.394129   19.286127    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.434046   20.006430    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.822274   21.535097    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.371620   21.109565    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508165    5.882246   21.473946    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049185    5.882246   21.473946    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.355865   22.621500    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.592493   25.580560    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.863501   24.456126    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.222626   25.548360    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.924217   24.428293    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:07:48  -3.89   +inf  -622.407210    3      1      
iter:   2  16:10:22  -4.55  -3.75  -622.412913    3      1      
iter:   3  16:12:56  -4.99  -3.98  -622.413894    2      1      
iter:   4  16:15:30  -5.02  -4.04  -622.414696    2      1      
iter:   5  16:18:04  -5.63  -4.26  -622.414131    2      1      
iter:   6  16:20:39  -5.63  -4.34  -622.414023    2      1      
iter:   7  16:23:13  -5.88  -4.48  -622.414504    2      1      
iter:   8  16:25:47  -6.20  -4.62  -622.414288    2      1      
iter:   9  16:28:22  -6.59  -4.76  -622.414309    2      1      
iter:  10  16:30:56  -6.58  -4.86  -622.414338    2      1      
iter:  11  16:33:30  -6.93  -4.98  -622.414316    2      1      
iter:  12  16:36:05  -7.32  -5.16  -622.414333    2      1      
iter:  13  16:38:40  -7.30  -5.18  -622.414344    2      1      
iter:  14  16:41:15  -7.54  -5.22  -622.414314    2      1      

Converged after 14 iterations.

Dipole moment: (-53.305580, -8.989213, 0.557525) |e|*Ang

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

Kinetic:       +669.266877
Potential:     -829.207258
External:        +0.000000
XC:            -494.589844
Entropy (-ST):   -0.189751
Local:          +32.210787
--------------------------
Free energy:   -622.509189
Extrapolated:  -622.414314

Fermi level: -5.47012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.42175    0.22221
  0   298     -5.64797    0.19011
  0   299     -5.26326    0.02493
  0   300     -5.21624    0.01626

  1   297     -6.44771    0.44442
  1   298     -5.64574    0.37899
  1   299     -5.26349    0.04996
  1   300     -5.00035    0.00402



Forces in eV/Ang:
  0 O     0.00000   -0.00091    2.34023
  1 Ti    0.00000   -0.00046   -3.83653
  2 Ti    0.00000   -0.00032    2.87155
  3 O    -2.46708    0.00001   -0.90883
  4 O     2.46708    0.00001   -0.90883
  5 O     0.00000   -0.00869    1.62600
  6 O     0.00000   -0.00491   -1.38805
  7 Ti    0.00000   -0.01324    1.86958
  8 Ti    0.00000   -0.00426   -1.64300
  9 O    -0.95256   -0.02760    0.26074
 10 O     0.95256   -0.02760    0.26074
 11 O     0.00000   -0.05936   -0.78768
 12 O    -0.00000    0.00325   -0.00133
 13 Ti   -0.00000    0.00474    0.00190
 14 Ti    0.00000   -0.01103   -0.00482
 15 O    -0.00341    0.00024    0.00369
 16 O     0.00341    0.00024    0.00369
 17 O     0.00000   -0.02772   -0.02267
 18 O     0.00000   -0.00021   -0.01255
 19 Ti   -0.00000    0.00327    0.01756
 20 Ti    0.00000   -0.01687   -0.01871
 21 O    -0.00626   -0.00342    0.00419
 22 O     0.00626   -0.00342    0.00419
 23 O     0.00000   -0.01198   -0.00896
 24 O     0.00000   -0.00154    2.34022
 25 Ti   -0.00000    0.00137   -3.83756
 26 Ti    0.00000   -0.00004    2.87223
 27 O    -2.46690   -0.00036   -0.90879
 28 O     2.46690   -0.00036   -0.90879
 29 O     0.00000   -0.00942    1.62606
 30 O     0.00000   -0.00590   -1.39009
 31 Ti   -0.00000    0.01630    1.87375
 32 Ti    0.00000   -0.00897   -1.64403
 33 O    -0.95414   -0.03254    0.25959
 34 O     0.95414   -0.03254    0.25959
 35 O     0.00000   -0.06100   -0.80245
 36 O    -0.00000    0.00402   -0.01132
 37 Ti   -0.00000    0.00106    0.00406
 38 Ti   -0.00000    0.00860   -0.00398
 39 O     0.00387    0.00691   -0.00081
 40 O    -0.00387    0.00691   -0.00081
 41 O    -0.00000    0.02213    0.00224
 42 O    -0.00000    0.00163    0.00134
 43 Ti   -0.00000    0.00074   -0.00073
 44 Ti    0.00000   -0.00433    0.01017
 45 O    -0.00705   -0.01125    0.00243
 46 O     0.00705   -0.01125    0.00243
 47 O    -0.00000    0.00489   -0.00056
 48 O     0.00000   -0.00123    2.33988
 49 Ti   -0.00000    0.00312   -3.83639
 50 Ti    0.00000   -0.00023    2.87193
 51 O    -2.46704   -0.00014   -0.90876
 52 O     2.46704   -0.00014   -0.90876
 53 O     0.00000   -0.00869    1.62056
 54 O     0.00000   -0.00126   -1.38913
 55 Ti    0.00000   -0.00649    1.88316
 56 Ti    0.00000   -0.01128   -1.64659
 57 O    -0.95633   -0.03375    0.26029
 58 O     0.95633   -0.03375    0.26029
 59 O     0.00000   -0.05843   -0.79734
 60 O     0.00000   -0.00598    0.00577
 61 Ti   -0.00000    0.00979   -0.01274
 62 Ti   -0.00000    0.00107   -0.00300
 63 O    -0.00660    0.00990   -0.00658
 64 O     0.00660    0.00990   -0.00658
 65 O    -0.00000    0.01632    0.00391
 66 O    -0.00000    0.00284   -0.00322
 67 Ti    0.00000   -0.00713   -0.00431
 68 Ti    0.00000   -0.01854   -0.00186
 69 O     0.00396   -0.01968   -0.01125
 70 O    -0.00396   -0.01968   -0.01125
 71 O    -0.00000    0.00855   -0.01302
 72 O    -0.00000    0.00376    0.00884
 73 N     0.00000   -0.00761   -0.03321
 74 O     0.00000   -0.04831   -0.16611
 75 N    -0.00000    0.06132    0.17900

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.445359   16.688049    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.051313   17.875883    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.448455   18.124677    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303747   -0.040777   17.988854    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253603   -0.040777   17.988854    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.427276   19.290719    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.461111   19.998898    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.144789   21.526640    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.404296   21.118499    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506105   -0.091062   21.472061    ( 0.0000,  0.0000,  0.0000)
  22 O      2.051244   -0.091062   21.472061    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.395826   22.618865    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.431485   16.687521    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.932150   17.882644    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437613   18.130389    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302536    2.943954   17.991054    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254813    2.943954   17.991054    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.420424   19.293165    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.452130   20.011312    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.840801   21.522539    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.388857   21.123422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.513333    2.894494   21.457743    ( 0.0000,  0.0000,  0.0000)
  46 O      2.044017    2.894494   21.457743    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.368955   22.619805    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.409878   16.686836    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.908019   17.873552    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418841   18.131924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301206    5.927745   17.989113    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256143    5.927745   17.989113    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.397150   19.288344    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.434793   20.003157    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.821037   21.533900    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.369350   21.107575    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509656    5.880174   21.472455    ( 0.0000,  0.0000,  0.0000)
  70 O      2.047693    5.880174   21.472455    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.355254   22.622832    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.592865   25.581366    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.858127   24.454087    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.222499   25.548707    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.926917   24.433329    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:13:05  -2.71   +inf  -622.400511    3      1      
iter:   2  17:15:39  -3.37  -3.28  -622.414434    3      1      
iter:   3  17:18:12  -3.81  -3.39  -622.413330    2      1      
iter:   4  17:20:47  -3.74  -3.45  -622.411424    2      1      
iter:   5  17:23:20  -4.47  -3.69  -622.412083    2      1      
iter:   6  17:25:53  -4.58  -3.75  -622.412061    2      1      
iter:   7  17:28:27  -4.09  -3.83  -622.411627    2      1      
iter:   8  17:31:01  -4.78  -4.07  -622.411535    2      1      
iter:   9  17:33:34  -4.85  -4.26  -622.411750    2      1      
iter:  10  17:36:09  -4.94  -4.34  -622.411918    2      1      
iter:  11  17:38:42  -5.12  -4.46  -622.411838    2      1      
iter:  12  17:41:16  -5.31  -4.52  -622.411811    2      1      
iter:  13  17:43:50  -5.40  -4.52  -622.411865    2      1      
iter:  14  17:46:24  -5.56  -4.50  -622.411840    2      1      
iter:  15  17:48:59  -5.55  -4.51  -622.411844    2      1      
iter:  16  17:51:33  -5.77  -4.47  -622.411791    2      1      
iter:  17  17:54:07  -5.95  -4.61  -622.411793    2      1      
iter:  18  17:56:42  -6.14  -4.71  -622.411823    2      1      
iter:  19  17:59:15  -6.29  -4.72  -622.411816    2      1      
iter:  20  18:01:49  -6.55  -4.73  -622.411706    2      1      
iter:  21  18:04:23  -6.98  -4.85  -622.411823    2      1      
iter:  22  18:06:57  -6.94  -4.96  -622.411835    2      1      
iter:  23  18:09:31  -6.59  -5.04  -622.411772    2      1      
iter:  24  18:12:05  -7.32  -5.18  -622.411768    2      1      
iter:  25  18:14:40  -7.91  -5.48  -622.411762    2      1      

Converged after 25 iterations.

Dipole moment: (-53.305655, -8.748967, 0.570363) |e|*Ang

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

Kinetic:       +669.494847
Potential:     -829.388241
External:        +0.000000
XC:            -494.633448
Entropy (-ST):   -0.190732
Local:          +32.210446
--------------------------
Free energy:   -622.507128
Extrapolated:  -622.411762

Fermi level: -5.45555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.40996    0.22221
  0   298     -5.63318    0.19005
  0   299     -5.24771    0.02471
  0   300     -5.20422    0.01665

  1   297     -6.43591    0.44442
  1   298     -5.63098    0.37889
  1   299     -5.24794    0.04953
  1   300     -4.98886    0.00414



Forces in eV/Ang:
  0 O     0.00000   -0.00064    2.33924
  1 Ti    0.00000   -0.00041   -3.83593
  2 Ti    0.00000   -0.00063    2.86958
  3 O    -2.46663    0.00025   -0.90905
  4 O     2.46663    0.00025   -0.90905
  5 O     0.00000   -0.00824    1.62365
  6 O     0.00000   -0.00110   -1.38465
  7 Ti    0.00000   -0.02660    1.86901
  8 Ti    0.00000   -0.01321   -1.63252
  9 O    -0.95112   -0.02828    0.25857
 10 O     0.95112   -0.02828    0.25857
 11 O     0.00000   -0.05756   -0.77662
 12 O    -0.00000    0.08516    0.01201
 13 Ti    0.00000   -0.02122   -0.04240
 14 Ti   -0.00000    0.07277   -0.00203
 15 O    -0.04383    0.02175   -0.00133
 16 O     0.04383    0.02175   -0.00133
 17 O    -0.00000    0.01022    0.03888
 18 O     0.00000   -0.02045   -0.01777
 19 Ti   -0.00000    0.02009    0.09603
 20 Ti    0.00000   -0.01074   -0.02148
 21 O     0.04138    0.02138   -0.00523
 22 O    -0.04138    0.02138   -0.00523
 23 O     0.00000   -0.04932   -0.05219
 24 O     0.00000   -0.00158    2.33960
 25 Ti    0.00000   -0.00006   -3.83795
 26 Ti   -0.00000    0.00016    2.86986
 27 O    -2.46640   -0.00018   -0.90899
 28 O     2.46640   -0.00018   -0.90899
 29 O     0.00000   -0.00911    1.62750
 30 O     0.00000   -0.00847   -1.38518
 31 Ti   -0.00000    0.00992    1.86324
 32 Ti    0.00000   -0.00401   -1.66648
 33 O    -0.95245   -0.02893    0.26353
 34 O     0.95245   -0.02893    0.26353
 35 O     0.00000   -0.06392   -0.78055
 36 O     0.00000   -0.07320   -0.00548
 37 Ti    0.00000   -0.05801   -0.00923
 38 Ti    0.00000   -0.03393    0.02449
 39 O     0.01174    0.01358   -0.00148
 40 O    -0.01174    0.01358   -0.00148
 41 O     0.00000   -0.00359    0.04359
 42 O    -0.00000    0.04050   -0.10974
 43 Ti    0.00000   -0.05266   -0.01861
 44 Ti   -0.00000    0.01023   -0.06279
 45 O    -0.07071   -0.00960   -0.00705
 46 O     0.07071   -0.00960   -0.00705
 47 O    -0.00000    0.02032    0.06733
 48 O     0.00000   -0.00146    2.33892
 49 Ti   -0.00000    0.00448   -3.83690
 50 Ti    0.00000   -0.00008    2.87093
 51 O    -2.46651   -0.00059   -0.90896
 52 O     2.46651   -0.00059   -0.90896
 53 O     0.00000   -0.00952    1.61967
 54 O     0.00000   -0.00244   -1.38796
 55 Ti   -0.00000    0.01336    1.87946
 56 Ti    0.00000   -0.00733   -1.62956
 57 O    -0.95358   -0.03721    0.25775
 58 O     0.95358   -0.03721    0.25775
 59 O     0.00000   -0.05375   -0.81477
 60 O    -0.00000    0.02706   -0.00457
 61 Ti   -0.00000    0.08306   -0.00206
 62 Ti    0.00000   -0.03489   -0.05386
 63 O     0.00301   -0.03584    0.01283
 64 O    -0.00301   -0.03584    0.01283
 65 O     0.00000   -0.00745   -0.03351
 66 O     0.00000   -0.01297    0.07707
 67 Ti   -0.00000    0.01455   -0.00334
 68 Ti    0.00000   -0.00194    0.04162
 69 O    -0.02195   -0.02469   -0.00032
 70 O     0.02195   -0.02469   -0.00032
 71 O    -0.00000    0.03856   -0.07372
 72 O    -0.00000    0.00083   -0.09801
 73 N    -0.00000    0.04112    0.11027
 74 O    -0.00000    0.03527    0.24785
 75 N     0.00000   -0.03568   -0.26390

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.446517   16.688241    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.051726   17.875266    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.449673   18.124777    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303167   -0.040477   17.988780    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254182   -0.040477   17.988780    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.427901   19.291651    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.460799   19.998813    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.144555   21.527811    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.404452   21.118520    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506802   -0.090685   21.471903    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050547   -0.090685   21.471903    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.395284   22.618237    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.430353   16.687593    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.931264   17.882454    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436997   18.130876    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302634    2.944016   17.991033    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254715    2.944016   17.991033    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.419975   19.293702    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.452712   20.009689    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.840075   21.522362    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.389135   21.122458    ( 0.0000,  0.0000,  0.0000)
  45 O      4.512422    2.894552   21.457589    ( 0.0000,  0.0000,  0.0000)
  46 O      2.044927    2.894552   21.457589    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.369193   22.620739    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.410351   16.686673    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.909080   17.873766    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418324   18.131219    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301353    5.927045   17.989414    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255997    5.927045   17.989414    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.396735   19.287750    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.434579   20.004299    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.821326   21.534019    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.369592   21.108241    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509263    5.880164   21.472625    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048086    5.880164   21.472625    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.355714   22.621937    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.592764   25.580130    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.859007   24.455826    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.222737   25.550756    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.926290   24.430728    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:34:09  -3.06   +inf  -622.426605    3      1      
iter:   2  18:36:43  -3.78  -3.54  -622.420742    3      1      
iter:   3  18:39:16  -4.04  -3.62  -622.410190    3      1      
iter:   4  18:41:50  -4.41  -3.79  -622.418300    3      1      
iter:   5  18:44:24  -4.34  -3.88  -622.417158    2      1      
iter:   6  18:46:57  -4.50  -3.93  -622.411619    3      1      
iter:   7  18:49:31  -4.27  -4.03  -622.414201    3      1      
iter:   8  18:52:05  -4.22  -4.32  -622.413551    2      1      
iter:   9  18:54:39  -4.66  -4.45  -622.413792    2      1      
iter:  10  18:57:14  -4.82  -4.65  -622.413637    2      1      
iter:  11  18:59:46  -4.92  -4.71  -622.413689    2      1      
iter:  12  19:02:20  -4.86  -4.69  -622.413618    2      1      
iter:  13  19:04:54  -4.96  -4.64  -622.413658    2      1      
iter:  14  19:07:28  -4.94  -4.62  -622.413617    2      1      
iter:  15  19:10:02  -5.08  -4.57  -622.413619    2      1      
iter:  16  19:12:36  -5.24  -4.57  -622.413636    2      1      
iter:  17  19:15:09  -5.35  -4.53  -622.413669    2      1      
iter:  18  19:17:39  -5.34  -4.55  -622.413696    2      1      
iter:  19  19:20:09  -5.47  -4.53  -622.413717    2      1      
iter:  20  19:22:40  -5.64  -4.52  -622.413688    2      1      
iter:  21  19:25:10  -5.20  -4.53  -622.413692    2      1      
iter:  22  19:27:40  -5.74  -4.40  -622.413709    2      1      
iter:  23  19:30:10  -5.89  -4.50  -622.413852    2      1      
iter:  24  19:32:40  -5.57  -4.56  -622.413813    2      1      
iter:  25  19:35:11  -5.58  -4.51  -622.413830    2      1      
iter:  26  19:37:41  -6.13  -4.60  -622.413915    2      1      
iter:  27  19:40:11  -5.47  -4.50  -622.413880    2      1      
iter:  28  19:42:42  -5.16  -4.58  -622.413864    2      1      
iter:  29  19:45:12  -5.63  -4.65  -622.413769    2      1      
iter:  30  19:47:42  -6.19  -4.77  -622.413658    2      1      
iter:  31  19:50:13  -6.20  -4.89  -622.413699    2      1      
iter:  32  19:52:43  -5.77  -4.97  -622.413724    2      1      
iter:  33  19:55:13  -6.51  -5.10  -622.413694    2      1      
iter:  34  19:57:43  -6.03  -5.20  -622.413724    2      1      
iter:  35  20:00:13  -6.69  -5.25  -622.413709    2      1      
iter:  36  20:02:43  -7.19  -5.34  -622.413691    2      1      
iter:  37  20:05:13  -7.21  -5.53  -622.413689    2      1      
iter:  38  20:07:43  -7.60  -5.57  -622.413686    2      1      

Converged after 38 iterations.

Dipole moment: (-53.305526, -8.855101, 0.565043) |e|*Ang

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

Kinetic:       +669.371025
Potential:     -829.293678
External:        +0.000000
XC:            -494.606050
Entropy (-ST):   -0.190343
Local:          +32.210188
--------------------------
Free energy:   -622.508858
Extrapolated:  -622.413686

Fermi level: -5.46129

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.41484    0.22221
  0   298     -5.63902    0.19008
  0   299     -5.25380    0.02479
  0   300     -5.20924    0.01654

  1   297     -6.44078    0.44442
  1   298     -5.63682    0.37894
  1   299     -5.25403    0.04968
  1   300     -4.99365    0.00410



Forces in eV/Ang:
  0 O     0.00000   -0.00083    2.33956
  1 Ti    0.00000   -0.00011   -3.83653
  2 Ti    0.00000   -0.00042    2.87007
  3 O    -2.46666    0.00017   -0.90895
  4 O     2.46666    0.00017   -0.90895
  5 O     0.00000   -0.00846    1.62454
  6 O     0.00000   -0.00249   -1.38552
  7 Ti    0.00000   -0.02240    1.86886
  8 Ti    0.00000   -0.00896   -1.63585
  9 O    -0.95182   -0.02835    0.25994
 10 O     0.95182   -0.02835    0.25994
 11 O     0.00000   -0.05801   -0.78004
 12 O    -0.00000    0.05217    0.00566
 13 Ti    0.00000   -0.00972   -0.02556
 14 Ti   -0.00000    0.04873   -0.00228
 15 O    -0.02508    0.01491   -0.00322
 16 O     0.02508    0.01491   -0.00322
 17 O     0.00000   -0.00057    0.01675
 18 O     0.00000   -0.01076   -0.01230
 19 Ti   -0.00000    0.00680    0.04963
 20 Ti    0.00000   -0.00867   -0.01537
 21 O     0.02512    0.01110   -0.00281
 22 O    -0.02512    0.01110   -0.00281
 23 O     0.00000   -0.02717   -0.02699
 24 O     0.00000   -0.00152    2.33973
 25 Ti   -0.00000    0.00068   -3.83774
 26 Ti   -0.00000    0.00003    2.87056
 27 O    -2.46649   -0.00027   -0.90890
 28 O     2.46649   -0.00027   -0.90890
 29 O     0.00000   -0.00915    1.62630
 30 O     0.00000   -0.00763   -1.38663
 31 Ti   -0.00000    0.01234    1.86648
 32 Ti    0.00000   -0.00636   -1.65762
 33 O    -0.95256   -0.03055    0.26183
 34 O     0.95256   -0.03055    0.26183
 35 O     0.00000   -0.06286   -0.78794
 36 O     0.00000   -0.04677   -0.00086
 37 Ti    0.00000   -0.03139   -0.00430
 38 Ti    0.00000   -0.02331    0.01459
 39 O     0.00817    0.00991   -0.00057
 40 O    -0.00817    0.00991   -0.00057
 41 O    -0.00000    0.00416    0.02333
 42 O    -0.00000    0.02549   -0.06799
 43 Ti    0.00000   -0.02434   -0.01252
 44 Ti   -0.00000    0.00347   -0.03824
 45 O    -0.03982   -0.01233   -0.00488
 46 O     0.03982   -0.01233   -0.00488
 47 O    -0.00000    0.00799    0.03605
 48 O     0.00000   -0.00132    2.33929
 49 Ti   -0.00000    0.00343   -3.83692
 50 Ti    0.00000   -0.00016    2.87105
 51 O    -2.46660   -0.00041   -0.90888
 52 O     2.46660   -0.00041   -0.90888
 53 O     0.00000   -0.00918    1.62080
 54 O     0.00000   -0.00188   -1.38808
 55 Ti   -0.00000    0.00672    1.88057
 56 Ti    0.00000   -0.00920   -1.63723
 57 O    -0.95436   -0.03517    0.25862
 58 O     0.95436   -0.03517    0.25862
 59 O     0.00000   -0.05471   -0.81021
 60 O    -0.00000    0.01985   -0.00768
 61 Ti   -0.00000    0.04704   -0.00049
 62 Ti    0.00000   -0.02201   -0.02826
 63 O     0.00511   -0.02433    0.00690
 64 O    -0.00511   -0.02433    0.00690
 65 O     0.00000   -0.00269   -0.02337
 66 O     0.00000   -0.00767    0.04677
 67 Ti   -0.00000    0.00556   -0.00393
 68 Ti    0.00000   -0.00307    0.02712
 69 O    -0.01366   -0.01622   -0.00140
 70 O     0.01366   -0.01622   -0.00140
 71 O    -0.00000    0.02072   -0.04293
 72 O     0.00000   -0.04010    0.10726
 73 N    -0.00000    0.06730   -0.10134
 74 O     0.00000   -0.05269   -0.13873
 75 N    -0.00000    0.05326    0.13742

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.448207   16.688419    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.051998   17.874472    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.451144   18.124687    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302338   -0.040003   17.988713    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255012   -0.040003   17.988713    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.427760   19.292066    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.460466   19.998355    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.144251   21.529600    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.404084   21.117988    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507552   -0.090339   21.471862    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049798   -0.090339   21.471862    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.394343   22.617267    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.428938   16.687501    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.930266   17.882364    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436307   18.131304    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302925    2.944387   17.991018    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254425    2.944387   17.991018    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.420217   19.294488    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.453493   20.007523    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.839181   21.521961    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.389198   21.121291    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511076    2.894143   21.457467    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046274    2.894143   21.457467    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.369502   22.621921    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.410925   16.686503    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.910655   17.873672    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.417626   18.130285    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301446    5.926387   17.989585    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255903    5.926387   17.989585    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.396791   19.287079    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.434339   20.005743    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.821529   21.533871    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.369428   21.109126    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508861    5.879518   21.472524    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048489    5.879518   21.472524    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.356426   22.620496    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.592018   25.580437    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.860000   24.456137    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.221822   25.549793    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.927164   24.432218    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:13:16  -3.44   +inf  -622.402968    3      1      
iter:   2  20:15:48  -4.01  -3.47  -622.414777    3      1      
iter:   3  20:18:22  -4.52  -3.71  -622.414641    2      1      
iter:   4  20:20:54  -4.39  -3.77  -622.414316    2      1      
iter:   5  20:23:27  -5.19  -4.02  -622.414504    2      1      
iter:   6  20:25:59  -5.29  -4.09  -622.414343    2      1      
iter:   7  20:28:32  -4.72  -4.16  -622.414147    2      1      
iter:   8  20:31:05  -5.45  -4.38  -622.414246    2      1      
iter:   9  20:33:38  -5.50  -4.61  -622.414309    2      1      
iter:  10  20:36:10  -5.51  -4.70  -622.414351    2      1      
iter:  11  20:38:43  -5.73  -4.86  -622.414332    2      1      
iter:  12  20:41:16  -6.00  -4.91  -622.414320    2      1      
iter:  13  20:43:49  -6.01  -4.90  -622.414333    2      1      
iter:  14  20:46:21  -6.13  -4.85  -622.414331    2      1      
iter:  15  20:48:54  -5.99  -4.85  -622.414333    2      1      
iter:  16  20:51:27  -6.29  -4.82  -622.414303    2      1      
iter:  17  20:53:59  -6.51  -4.95  -622.414299    2      1      
iter:  18  20:56:32  -6.82  -5.09  -622.414331    2      1      
iter:  19  20:59:05  -7.19  -5.22  -622.414331    2      1      
iter:  20  21:01:38  -7.04  -5.17  -622.414327    2      1      
iter:  21  21:04:12  -7.54  -5.21  -622.414305    2      1      

Converged after 21 iterations.

Dipole moment: (-53.305201, -8.986175, 0.571385) |e|*Ang

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

Kinetic:       +669.868732
Potential:     -829.686677
External:        +0.000000
XC:            -494.709338
Entropy (-ST):   -0.190969
Local:          +32.208463
--------------------------
Free energy:   -622.509790
Extrapolated:  -622.414305

Fermi level: -5.45304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.40902    0.22221
  0   298     -5.63044    0.18999
  0   299     -5.24535    0.02475
  0   300     -5.20288    0.01683

  1   297     -6.43500    0.44442
  1   298     -5.62824    0.37876
  1   299     -5.24558    0.04960
  1   300     -4.98737    0.00418



Forces in eV/Ang:
  0 O     0.00000   -0.00112    2.33971
  1 Ti   -0.00000    0.00038   -3.83709
  2 Ti    0.00000   -0.00015    2.86984
  3 O    -2.46614    0.00005   -0.90867
  4 O     2.46614    0.00005   -0.90867
  5 O     0.00000   -0.00881    1.62606
  6 O     0.00000   -0.00420   -1.38436
  7 Ti    0.00000   -0.01743    1.86637
  8 Ti    0.00000   -0.00241   -1.64121
  9 O    -0.95267   -0.02861    0.26213
 10 O     0.95267   -0.02861    0.26213
 11 O     0.00000   -0.05783   -0.78194
 12 O    -0.00000    0.00966   -0.00180
 13 Ti   -0.00000    0.00380   -0.00822
 14 Ti   -0.00000    0.01790   -0.00730
 15 O    -0.00009    0.00592   -0.00756
 16 O     0.00009    0.00592   -0.00756
 17 O     0.00000   -0.00669   -0.00345
 18 O    -0.00000    0.00438    0.00162
 19 Ti    0.00000   -0.00849   -0.02067
 20 Ti    0.00000   -0.00319   -0.00177
 21 O     0.00582   -0.00391   -0.00091
 22 O    -0.00582   -0.00391   -0.00091
 23 O    -0.00000    0.00998    0.00591
 24 O     0.00000   -0.00141    2.33961
 25 Ti   -0.00000    0.00169   -3.83707
 26 Ti    0.00000   -0.00016    2.87052
 27 O    -2.46609   -0.00039   -0.90868
 28 O     2.46609   -0.00039   -0.90868
 29 O     0.00000   -0.00911    1.62504
 30 O     0.00000   -0.00663   -1.38607
 31 Ti   -0.00000    0.01545    1.86824
 32 Ti    0.00000   -0.01047   -1.64775
 33 O    -0.95250   -0.03274    0.26022
 34 O     0.95250   -0.03274    0.26022
 35 O     0.00000   -0.06196   -0.79489
 36 O     0.00000   -0.00978    0.00917
 37 Ti   -0.00000    0.00269   -0.00326
 38 Ti    0.00000   -0.01097   -0.00376
 39 O     0.00220    0.00424    0.00211
 40 O    -0.00220    0.00424    0.00211
 41 O    -0.00000    0.00839    0.00080
 42 O    -0.00000    0.00309   -0.01015
 43 Ti   -0.00000    0.00099   -0.00801
 44 Ti    0.00000   -0.01080   -0.02166
 45 O     0.00265   -0.01175   -0.00294
 46 O    -0.00265   -0.01175   -0.00294
 47 O     0.00000   -0.00952    0.00241
 48 O     0.00000   -0.00111    2.33954
 49 Ti   -0.00000    0.00192   -3.83673
 50 Ti    0.00000   -0.00025    2.87028
 51 O    -2.46617   -0.00017   -0.90865
 52 O     2.46617   -0.00017   -0.90865
 53 O     0.00000   -0.00871    1.62324
 54 O     0.00000   -0.00114   -1.38602
 55 Ti    0.00000   -0.00140    1.87955
 56 Ti    0.00000   -0.01144   -1.64961
 57 O    -0.95499   -0.03213    0.25988
 58 O     0.95499   -0.03213    0.25988
 59 O     0.00000   -0.05543   -0.80407
 60 O    -0.00000    0.01089   -0.01286
 61 Ti   -0.00000    0.00035    0.00211
 62 Ti    0.00000   -0.00295    0.00090
 63 O     0.00944   -0.01104    0.00151
 64 O    -0.00944   -0.01104    0.00151
 65 O     0.00000   -0.00059   -0.00579
 66 O     0.00000   -0.00370    0.00999
 67 Ti   -0.00000    0.00131   -0.01078
 68 Ti   -0.00000    0.00516    0.00266
 69 O    -0.00302   -0.00176    0.00283
 70 O     0.00302   -0.00176    0.00283
 71 O     0.00000   -0.01265    0.00503
 72 O     0.00000   -0.02364    0.08558
 73 N    -0.00000    0.04363   -0.09019
 74 O    -0.00000    0.02617    0.11064
 75 N     0.00000   -0.01627   -0.10555

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.450433   16.688472    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.051740   17.873544    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.452507   18.124017    ( 0.0000,  0.0000,  0.0000)
  15 O      1.301300   -0.039306   17.988662    ( 0.0000,  0.0000,  0.0000)
  16 O      5.256049   -0.039306   17.988662    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.425707   19.290968    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.460326   19.997255    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.143913   21.531846    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.402532   21.116311    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508061   -0.090309   21.472156    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049288   -0.090309   21.472156    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393003   22.615930    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.427575   16.687095    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.929529   17.882488    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435767   18.131222    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303558    2.945389   17.991065    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253791    2.945389   17.991065    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.422150   19.295593    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.454352   20.005154    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.838149   21.521095    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.388529   21.119923    ( 0.0000,  0.0000,  0.0000)
  45 O      4.509341    2.892728   21.457497    ( 0.0000,  0.0000,  0.0000)
  46 O      2.048008    2.892728   21.457497    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.369788   22.623247    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.411482   16.686367    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.912770   17.872795    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.416868   18.129175    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301388    5.926165   17.989350    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255962    5.926165   17.989350    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.398039   19.286650    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.434112   20.007276    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.821501   21.532944    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.368414   21.110012    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508652    5.877544   21.471855    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048697    5.877544   21.471855    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.357225   22.618523    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.590711   25.580678    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.859793   24.456925    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.221657   25.554549    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.928321   24.430926    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:13:28  -3.04   +inf  -622.437556    3      1      
iter:   2  21:16:02  -3.72  -3.45  -622.428501    3      1      
iter:   3  21:18:36  -3.62  -3.54  -622.403462    3      1      
iter:   4  21:21:09  -4.43  -3.45  -622.412803    3      1      
iter:   5  21:23:43  -4.44  -3.72  -622.420101    3      1      
iter:   6  21:26:15  -4.28  -3.78  -622.420376    2      1      
iter:   7  21:28:49  -4.85  -3.78  -622.414023    3      1      
iter:   8  21:31:22  -4.62  -4.08  -622.413793    2      1      
iter:   9  21:33:55  -4.91  -4.29  -622.414165    2      1      
iter:  10  21:36:29  -5.34  -4.37  -622.412733    2      1      
iter:  11  21:39:02  -5.44  -4.62  -622.413425    2      1      
iter:  12  21:41:35  -5.63  -4.65  -622.413100    2      1      
iter:  13  21:44:08  -5.74  -4.71  -622.413087    2      1      
iter:  14  21:46:42  -5.80  -4.70  -622.413126    2      1      
iter:  15  21:49:16  -6.01  -4.75  -622.413133    2      1      
iter:  16  21:51:49  -5.94  -4.73  -622.413145    2      1      
iter:  17  21:54:23  -6.11  -4.75  -622.413128    2      1      
iter:  18  21:56:57  -6.17  -4.74  -622.413160    2      1      
iter:  19  21:59:31  -5.87  -4.76  -622.413114    2      1      
iter:  20  22:02:04  -6.21  -4.73  -622.413178    2      1      
iter:  21  22:04:38  -6.29  -4.76  -622.413181    2      1      
iter:  22  22:07:11  -5.77  -4.76  -622.413141    2      1      
iter:  23  22:09:45  -6.54  -4.64  -622.413136    2      1      
iter:  24  22:12:18  -6.77  -4.88  -622.413125    2      1      
iter:  25  22:14:49  -6.76  -4.85  -622.413179    2      1      
iter:  26  22:17:19  -6.54  -4.82  -622.413131    2      1      
iter:  27  22:19:49  -6.30  -4.87  -622.413119    2      1      
iter:  28  22:22:19  -6.79  -4.89  -622.413113    2      1      
iter:  29  22:24:49  -6.93  -4.94  -622.413093    2      1      
iter:  30  22:27:19  -6.75  -5.06  -622.413080    2      1      
iter:  31  22:29:49  -7.10  -5.35  -622.413073    2      1      
iter:  32  22:32:19  -7.16  -5.40  -622.413062    2      1      
iter:  33  22:34:49  -7.42  -5.59  -622.413065    2      1      

Converged after 33 iterations.

Dipole moment: (-53.305006, -9.150027, 0.559973) |e|*Ang

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

Kinetic:       +669.451409
Potential:     -829.366502
External:        +0.000000
XC:            -494.612075
Entropy (-ST):   -0.190457
Local:          +32.209332
--------------------------
Free energy:   -622.508294
Extrapolated:  -622.413065

Fermi level: -5.46490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.41957    0.22221
  0   298     -5.64237    0.19001
  0   299     -5.25778    0.02487
  0   300     -5.21379    0.01669

  1   297     -6.44552    0.44442
  1   298     -5.64019    0.37881
  1   299     -5.25802    0.04985
  1   300     -4.99799    0.00413



Forces in eV/Ang:
  0 O     0.00000   -0.00152    2.33995
  1 Ti   -0.00000    0.00100   -3.83859
  2 Ti   -0.00000    0.00012    2.86926
  3 O    -2.46628   -0.00010   -0.90871
  4 O     2.46628   -0.00010   -0.90871
  5 O     0.00000   -0.00912    1.62657
  6 O     0.00000   -0.00596   -1.38475
  7 Ti    0.00000   -0.01484    1.86439
  8 Ti   -0.00000    0.00432   -1.64515
  9 O    -0.95325   -0.02895    0.26428
 10 O     0.95325   -0.02895    0.26428
 11 O     0.00000   -0.05689   -0.78459
 12 O     0.00000   -0.02868   -0.01160
 13 Ti   -0.00000    0.01535    0.01250
 14 Ti    0.00000   -0.01403   -0.00345
 15 O     0.02559   -0.00278   -0.01614
 16 O    -0.02559   -0.00278   -0.01614
 17 O     0.00000   -0.00340   -0.01847
 18 O    -0.00000    0.02003    0.01179
 19 Ti    0.00000   -0.02907   -0.09730
 20 Ti   -0.00000    0.01178    0.02583
 21 O    -0.01282   -0.01806   -0.00381
 22 O     0.01282   -0.01806   -0.00381
 23 O    -0.00000    0.05413    0.04118
 24 O     0.00000   -0.00120    2.33962
 25 Ti   -0.00000    0.00274   -3.83702
 26 Ti    0.00000   -0.00028    2.87029
 27 O    -2.46636   -0.00051   -0.90879
 28 O     2.46636   -0.00051   -0.90879
 29 O     0.00000   -0.00897    1.62235
 30 O     0.00000   -0.00567   -1.38722
 31 Ti   -0.00000    0.01913    1.86877
 32 Ti    0.00000   -0.01432   -1.63741
 33 O    -0.95092   -0.03472    0.25690
 34 O     0.95092   -0.03472    0.25690
 35 O     0.00000   -0.06085   -0.80360
 36 O    -0.00000    0.02744    0.02381
 37 Ti   -0.00000    0.04039    0.00113
 38 Ti   -0.00000    0.00131   -0.01575
 39 O    -0.00388   -0.00229    0.00405
 40 O     0.00388   -0.00229    0.00405
 41 O     0.00000   -0.00135   -0.03794
 42 O     0.00000   -0.02352    0.03526
 43 Ti   -0.00000    0.03604    0.00920
 44 Ti    0.00000   -0.02252    0.00914
 45 O     0.04824   -0.00882   -0.00582
 46 O    -0.04824   -0.00882   -0.00582
 47 O     0.00000   -0.03087   -0.05038
 48 O     0.00000   -0.00089    2.33995
 49 Ti   -0.00000    0.00020   -3.83734
 50 Ti    0.00000   -0.00039    2.86930
 51 O    -2.46638    0.00012   -0.90871
 52 O     2.46638    0.00012   -0.90871
 53 O     0.00000   -0.00827    1.62534
 54 O     0.00000   -0.00023   -1.38559
 55 Ti    0.00000   -0.00763    1.87916
 56 Ti    0.00000   -0.01413   -1.66109
 57 O    -0.95523   -0.02886    0.26054
 58 O     0.95523   -0.02886    0.26054
 59 O     0.00000   -0.05543   -0.80158
 60 O    -0.00000    0.00457   -0.02674
 61 Ti    0.00000   -0.05093    0.01417
 62 Ti   -0.00000    0.01906    0.04032
 63 O     0.01853   -0.00165   -0.00341
 64 O    -0.01853   -0.00165   -0.00341
 65 O     0.00000   -0.00297    0.00282
 66 O     0.00000   -0.00105   -0.03442
 67 Ti    0.00000   -0.00880   -0.00316
 68 Ti   -0.00000    0.01579   -0.01623
 69 O     0.00366    0.02338    0.00723
 70 O    -0.00366    0.02338    0.00723
 71 O     0.00000   -0.04981    0.05474
 72 O     0.00000   -0.01176    0.06909
 73 N    -0.00000    0.04081   -0.08779
 74 O     0.00000   -0.07154   -0.36107
 75 N    -0.00000    0.06194    0.38402

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.451959   16.688331    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.051203   17.872976    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453216   18.123307    ( 0.0000,  0.0000,  0.0000)
  15 O      1.300738   -0.038759   17.988453    ( 0.0000,  0.0000,  0.0000)
  16 O      5.256611   -0.038759   17.988453    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.423493   19.289423    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.460512   19.996313    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.143952   21.532623    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.401109   21.115000    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508182   -0.090605   21.472428    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049168   -0.090605   21.472428    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.392479   22.615233    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.426953   16.686930    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.929542   17.882685    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435494   18.130803    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304106    2.946331   17.991160    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253244    2.946331   17.991160    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.424099   19.296038    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.454703   20.003704    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.837727   21.520459    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.387523   21.119042    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508451    2.891262   21.457490    ( 0.0000,  0.0000,  0.0000)
  46 O      2.048898    2.891262   21.457490    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.369666   22.623636    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.411898   16.685988    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.913960   17.872025    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.416539   18.128761    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301476    5.926183   17.988979    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255873    5.926183   17.988979    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.399367   19.286456    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.433932   20.007985    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.821281   21.532008    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.367521   21.110466    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508609    5.875887   21.471216    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048740    5.875887   21.471216    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.357287   22.617474    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.589942   25.579772    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.859356   24.458249    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.220845   25.555230    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.930085   24.433974    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:40:21  -3.45   +inf  -622.391993    4      1      
iter:   2  22:42:55  -3.76  -3.19  -622.418221    4      1      
iter:   3  22:45:29  -4.66  -3.65  -622.414135    3      1      
iter:   4  22:48:02  -4.77  -3.78  -622.408639    3      1      
iter:   5  22:50:36  -4.80  -3.93  -622.415593    3      1      
iter:   6  22:53:09  -5.08  -3.98  -622.415810    2      1      
iter:   7  22:55:42  -5.26  -4.02  -622.412076    3      1      
iter:   8  22:58:15  -5.52  -4.36  -622.411249    2      1      
iter:   9  23:00:48  -5.87  -4.51  -622.412092    2      1      
iter:  10  23:03:21  -6.19  -4.68  -622.411346    2      1      
iter:  11  23:05:54  -6.50  -4.73  -622.411843    2      1      
iter:  12  23:08:27  -6.76  -4.90  -622.411750    2      1      
iter:  13  23:11:00  -7.28  -5.02  -622.411725    1      1      
iter:  14  23:13:35  -7.49  -5.03  -622.411712    2      1      

Converged after 14 iterations.

Dipole moment: (-53.304823, -9.229457, 0.573690) |e|*Ang

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

Kinetic:       +670.150785
Potential:     -829.918319
External:        +0.000000
XC:            -494.763737
Entropy (-ST):   -0.191843
Local:          +32.215479
--------------------------
Free energy:   -622.507633
Extrapolated:  -622.411712

Fermi level: -5.44805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.40694    0.22221
  0   298     -5.62490    0.18984
  0   299     -5.24031    0.02474
  0   300     -5.20052    0.01725

  1   297     -6.43291    0.44442
  1   298     -5.62273    0.37847
  1   299     -5.24055    0.04958
  1   300     -4.98512    0.00430



Forces in eV/Ang:
  0 O     0.00000   -0.00164    2.33937
  1 Ti   -0.00000    0.00123   -3.83922
  2 Ti   -0.00000    0.00023    2.86753
  3 O    -2.46583   -0.00015   -0.90853
  4 O     2.46583   -0.00015   -0.90853
  5 O     0.00000   -0.00909    1.62706
  6 O     0.00000   -0.00652   -1.38179
  7 Ti    0.00000   -0.01518    1.85969
  8 Ti   -0.00000    0.00732   -1.64883
  9 O    -0.95288   -0.02855    0.26574
 10 O     0.95288   -0.02855    0.26574
 11 O     0.00000   -0.05492   -0.78133
 12 O     0.00000   -0.04414   -0.01431
 13 Ti   -0.00000    0.01748    0.01378
 14 Ti    0.00000   -0.03034   -0.00817
 15 O     0.03430   -0.00810   -0.01959
 16 O    -0.03430   -0.00810   -0.01959
 17 O    -0.00000    0.00740   -0.00812
 18 O    -0.00000    0.02614    0.02287
 19 Ti    0.00000   -0.03488   -0.13063
 20 Ti   -0.00000    0.02430    0.03391
 21 O    -0.01860   -0.02502   -0.00378
 22 O     0.01860   -0.02502   -0.00378
 23 O    -0.00000    0.07121    0.05610
 24 O     0.00000   -0.00112    2.33900
 25 Ti   -0.00000    0.00297   -3.83715
 26 Ti    0.00000   -0.00035    2.86870
 27 O    -2.46594   -0.00058   -0.90865
 28 O     2.46594   -0.00058   -0.90865
 29 O     0.00000   -0.00893    1.62194
 30 O     0.00000   -0.00552   -1.38467
 31 Ti   -0.00000    0.02101    1.86418
 32 Ti    0.00000   -0.01617   -1.63606
 33 O    -0.94945   -0.03521    0.25587
 34 O     0.94945   -0.03521    0.25587
 35 O     0.00000   -0.06090   -0.80410
 36 O    -0.00000    0.04588    0.03032
 37 Ti   -0.00000    0.05434   -0.00039
 38 Ti   -0.00000    0.01015   -0.02920
 39 O    -0.00745   -0.00608    0.00553
 40 O     0.00745   -0.00608    0.00553
 41 O     0.00000   -0.02108   -0.05329
 42 O     0.00000   -0.03721    0.06206
 43 Ti   -0.00000    0.04503    0.01312
 44 Ti    0.00000   -0.02325    0.01804
 45 O     0.06903   -0.00063   -0.00850
 46 O    -0.06903   -0.00063   -0.00850
 47 O     0.00000   -0.03698   -0.07089
 48 O     0.00000   -0.00081    2.33944
 49 Ti    0.00000   -0.00032   -3.83777
 50 Ti    0.00000   -0.00042    2.86739
 51 O    -2.46594    0.00023   -0.90854
 52 O     2.46594    0.00023   -0.90854
 53 O     0.00000   -0.00808    1.62633
 54 O    -0.00000    0.00026   -1.38238
 55 Ti    0.00000   -0.00912    1.87536
 56 Ti    0.00000   -0.01499   -1.66824
 57 O    -0.95480   -0.02789    0.26126
 58 O     0.95480   -0.02789    0.26126
 59 O     0.00000   -0.05529   -0.79858
 60 O     0.00000   -0.00122   -0.02937
 61 Ti    0.00000   -0.07072    0.01638
 62 Ti   -0.00000    0.02997    0.04795
 63 O     0.01925    0.00497   -0.00279
 64 O    -0.01925    0.00497   -0.00279
 65 O     0.00000   -0.00676    0.01512
 66 O     0.00000    0.00038   -0.04943
 67 Ti    0.00000   -0.01321   -0.00057
 68 Ti   -0.00000    0.01964   -0.03514
 69 O     0.00687    0.03998    0.01258
 70 O    -0.00687    0.03998    0.01258
 71 O     0.00000   -0.06582    0.07849
 72 O     0.00000   -0.05191    0.26272
 73 N    -0.00000    0.07955   -0.27763
 74 O    -0.00000    0.00301   -0.11521
 75 N     0.00000   -0.02654    0.12349

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.453165   16.688104    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.050602   17.872466    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453690   18.122546    ( 0.0000,  0.0000,  0.0000)
  15 O      1.300411   -0.038294   17.988102    ( 0.0000,  0.0000,  0.0000)
  16 O      5.256938   -0.038294   17.988102    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.421526   19.288041    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.460864   19.995607    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.144225   21.532447    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.399985   21.113991    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508203   -0.091059   21.472653    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049147   -0.091059   21.472653    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.392475   22.614949    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.426667   16.687004    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.929909   17.882847    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435312   18.130163    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304573    2.947185   17.991292    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252776    2.947185   17.991292    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.425665   19.296073    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.454765   20.002725    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.837602   21.519944    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.386433   21.118294    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508078    2.889905   21.457396    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049271    2.889905   21.457396    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.369302   22.623502    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.412289   16.685411    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.914635   17.871411    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.416442   18.128643    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301693    5.926221   17.988631    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255656    5.926221   17.988631    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.400550   19.286398    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.433754   20.008358    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.820971   21.531135    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.366816   21.110606    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508598    5.874646   21.470723    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048752    5.874646   21.470723    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.356877   22.617023    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.588540   25.581999    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.859837   24.456383    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.220528   25.556685    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.931044   24.436025    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:43:28  -3.27   +inf  -622.430000    3      1      
iter:   2  23:46:02  -3.98  -3.59  -622.421802    3      1      
iter:   3  23:48:35  -4.02  -3.72  -622.405434    3      1      
iter:   4  23:51:08  -4.58  -3.68  -622.415969    3      1      
iter:   5  23:53:41  -4.42  -3.96  -622.418085    3      1      
iter:   6  23:56:14  -4.61  -3.91  -622.416058    3      1      
iter:   7  23:58:47  -4.80  -4.01  -622.410292    3      1      
iter:   8  00:01:20  -4.63  -4.19  -622.413157    3      1      
iter:   9  00:03:54  -4.98  -4.38  -622.412108    2      1      
iter:  10  00:06:26  -5.34  -4.52  -622.411703    2      1      
iter:  11  00:08:59  -5.51  -4.69  -622.411678    2      1      
iter:  12  00:11:32  -5.36  -4.76  -622.411795    2      1      
iter:  13  00:14:06  -5.74  -4.78  -622.411654    2      1      
iter:  14  00:16:39  -6.04  -4.92  -622.411646    1      1      
iter:  15  00:19:12  -6.00  -4.93  -622.411649    2      1      
iter:  16  00:21:46  -6.22  -4.85  -622.411652    2      1      
iter:  17  00:24:20  -6.50  -5.06  -622.411651    2      1      
iter:  18  00:26:53  -6.36  -5.05  -622.411644    2      1      
iter:  19  00:29:23  -6.09  -5.03  -622.411653    2      1      
iter:  20  00:31:53  -6.26  -4.94  -622.411650    2      1      
iter:  21  00:34:23  -6.50  -4.97  -622.411645    2      1      
iter:  22  00:36:54  -6.73  -5.01  -622.411646    2      1      
iter:  23  00:39:24  -7.20  -5.00  -622.411658    2      1      
iter:  24  00:41:54  -6.78  -5.08  -622.411641    2      1      
iter:  25  00:44:24  -7.34  -5.19  -622.411624    2      1      
iter:  26  00:46:54  -7.31  -5.25  -622.411625    2      1      
iter:  27  00:49:24  -7.23  -5.36  -622.411624    2      1      
iter:  28  00:51:54  -7.75  -5.65  -622.411623    1      1      

Converged after 28 iterations.

Dipole moment: (-53.305004, -9.249702, 0.564753) |e|*Ang

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

Kinetic:       +669.770637
Potential:     -829.620560
External:        +0.000000
XC:            -494.674740
Entropy (-ST):   -0.191566
Local:          +32.208823
--------------------------
Free energy:   -622.507406
Extrapolated:  -622.411623

Fermi level: -5.45742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.41516    0.22221
  0   298     -5.63425    0.18983
  0   299     -5.25014    0.02484
  0   300     -5.20908    0.01712

  1   297     -6.44110    0.44442
  1   298     -5.63209    0.37846
  1   299     -5.25038    0.04978
  1   300     -4.99351    0.00426



Forces in eV/Ang:
  0 O     0.00000   -0.00160    2.33980
  1 Ti   -0.00000    0.00117   -3.83903
  2 Ti   -0.00000    0.00027    2.86760
  3 O    -2.46566   -0.00016   -0.90840
  4 O     2.46566   -0.00016   -0.90840
  5 O     0.00000   -0.00890    1.62660
  6 O     0.00000   -0.00645   -1.38103
  7 Ti    0.00000   -0.01702    1.85872
  8 Ti   -0.00000    0.00843   -1.64823
  9 O    -0.95206   -0.02772    0.26579
 10 O     0.95206   -0.02772    0.26579
 11 O     0.00000   -0.05266   -0.77993
 12 O     0.00000   -0.05518   -0.01578
 13 Ti   -0.00000    0.01647    0.01686
 14 Ti    0.00000   -0.04152   -0.00306
 15 O     0.03772   -0.01415   -0.02044
 16 O    -0.03772   -0.01415   -0.02044
 17 O    -0.00000    0.03302    0.00790
 18 O    -0.00000    0.02311    0.02271
 19 Ti    0.00000   -0.03225   -0.12353
 20 Ti   -0.00000    0.03141    0.04749
 21 O    -0.02058   -0.02509   -0.00924
 22 O     0.02058   -0.02509   -0.00924
 23 O    -0.00000    0.07171    0.04918
 24 O     0.00000   -0.00110    2.33947
 25 Ti   -0.00000    0.00281   -3.83703
 26 Ti    0.00000   -0.00038    2.86889
 27 O    -2.46576   -0.00058   -0.90853
 28 O     2.46576   -0.00058   -0.90853
 29 O     0.00000   -0.00891    1.62215
 30 O     0.00000   -0.00567   -1.38420
 31 Ti   -0.00000    0.02205    1.86222
 32 Ti    0.00000   -0.01694   -1.63442
 33 O    -0.94819   -0.03471    0.25514
 34 O     0.94819   -0.03471    0.25514
 35 O     0.00000   -0.06134   -0.80475
 36 O    -0.00000    0.05665    0.02698
 37 Ti   -0.00000    0.05554    0.00063
 38 Ti   -0.00000    0.01718   -0.02893
 39 O    -0.01090   -0.01238    0.00413
 40 O     0.01090   -0.01238    0.00413
 41 O     0.00000   -0.04769   -0.06545
 42 O     0.00000   -0.04390    0.07100
 43 Ti   -0.00000    0.03978    0.02271
 44 Ti    0.00000   -0.01645    0.02778
 45 O     0.07473    0.01722   -0.01468
 46 O    -0.07473    0.01722   -0.01468
 47 O     0.00000   -0.03214   -0.08158
 48 O     0.00000   -0.00084    2.33987
 49 Ti    0.00000   -0.00012   -3.83768
 50 Ti    0.00000   -0.00043    2.86740
 51 O    -2.46575    0.00025   -0.90840
 52 O     2.46575    0.00025   -0.90840
 53 O     0.00000   -0.00806    1.62562
 54 O    -0.00000    0.00044   -1.38166
 55 Ti    0.00000   -0.00829    1.87512
 56 Ti    0.00000   -0.01509   -1.66850
 57 O    -0.95425   -0.02833    0.26125
 58 O     0.95425   -0.02833    0.26125
 59 O     0.00000   -0.05544   -0.79944
 60 O     0.00000   -0.00851   -0.02613
 61 Ti    0.00000   -0.07227    0.02077
 62 Ti   -0.00000    0.03419    0.05052
 63 O     0.01527    0.01040   -0.00124
 64 O    -0.01527    0.01040   -0.00124
 65 O     0.00000   -0.01413    0.01581
 66 O    -0.00000    0.00193   -0.06514
 67 Ti    0.00000   -0.01435    0.01052
 68 Ti   -0.00000    0.02149   -0.03946
 69 O     0.00623    0.05301    0.01404
 70 O    -0.00623    0.05301    0.01404
 71 O     0.00000   -0.06686    0.07845
 72 O    -0.00000    0.04204   -0.12067
 73 N     0.00000   -0.00108    0.09388
 74 O    -0.00000    0.01935   -0.06553
 75 N     0.00000   -0.05629    0.06597

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.453251   16.687690    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.049973   17.872276    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453548   18.121990    ( 0.0000,  0.0000,  0.0000)
  15 O      1.300756   -0.038163   17.987439    ( 0.0000,  0.0000,  0.0000)
  16 O      5.256593   -0.038163   17.987439    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.420968   19.287474    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.461456   19.995510    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.144981   21.530271    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.399830   21.114208    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508009   -0.091757   21.472572    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049340   -0.091757   21.472572    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393699   22.615512    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.427246   16.687585    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.930994   17.882919    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435351   18.129301    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304714    2.947555   17.991453    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252635    2.947555   17.991453    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.425718   19.294973    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.454127   20.002960    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.838089   21.519979    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.385430   21.118044    ( 0.0000,  0.0000,  0.0000)
  45 O      4.509010    2.889311   21.456991    ( 0.0000,  0.0000,  0.0000)
  46 O      2.048340    2.889311   21.456991    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.368494   22.622086    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.412526   16.684457    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.914010   17.871443    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.416892   18.129351    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302180    5.926253   17.988444    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255169    5.926253   17.988444    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.400981   19.286478    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.433609   20.007661    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.820548   21.530761    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.366797   21.110129    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508599    5.874794   21.470686    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048750    5.874794   21.470686    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.355429   22.617958    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.588592   25.580130    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.860335   24.457908    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.220564   25.556243    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.930713   24.438662    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:57:26  -3.48   +inf  -622.390336    4      1      
iter:   2  01:00:01  -3.65  -3.10  -622.422034    4      1      
iter:   3  01:02:35  -4.58  -3.54  -622.415938    3      1      
iter:   4  01:05:09  -4.58  -3.68  -622.407377    3      1      
iter:   5  01:07:43  -4.70  -3.84  -622.417185    3      1      
iter:   6  01:10:17  -4.95  -3.88  -622.416946    2      1      
iter:   7  01:12:50  -4.97  -3.96  -622.411399    3      1      
iter:   8  01:15:24  -5.47  -4.31  -622.411352    2      1      
iter:   9  01:17:59  -5.69  -4.42  -622.412155    2      1      
iter:  10  01:20:33  -6.05  -4.59  -622.411672    2      1      
iter:  11  01:23:08  -6.39  -4.68  -622.411980    2      1      
iter:  12  01:25:42  -6.67  -4.83  -622.411717    2      1      
iter:  13  01:28:17  -7.11  -4.94  -622.411681    2      1      
iter:  14  01:30:51  -7.35  -4.99  -622.411679    2      1      
iter:  15  01:33:25  -7.47  -5.12  -622.411650    2      1      

Converged after 15 iterations.

Dipole moment: (-53.305258, -9.162322, 0.578848) |e|*Ang

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

Kinetic:       +670.380050
Potential:     -830.093862
External:        +0.000000
XC:            -494.816086
Entropy (-ST):   -0.192948
Local:          +32.214722
--------------------------
Free energy:   -622.508124
Extrapolated:  -622.411650

Fermi level: -5.44113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.40219    0.22221
  0   298     -5.61734    0.18966
  0   299     -5.23331    0.02472
  0   300     -5.19541    0.01754

  1   297     -6.42817    0.44442
  1   298     -5.61517    0.37811
  1   299     -5.23354    0.04954
  1   300     -4.98035    0.00439



Forces in eV/Ang:
  0 O     0.00000   -0.00120    2.33936
  1 Ti   -0.00000    0.00043   -3.83792
  2 Ti   -0.00000    0.00008    2.86639
  3 O    -2.46564   -0.00004   -0.90821
  4 O     2.46564   -0.00004   -0.90821
  5 O     0.00000   -0.00829    1.62600
  6 O     0.00000   -0.00499   -1.37829
  7 Ti    0.00000   -0.02173    1.85533
  8 Ti   -0.00000    0.00421   -1.64786
  9 O    -0.95020   -0.02600    0.26438
 10 O     0.95020   -0.02600    0.26438
 11 O     0.00000   -0.05022   -0.77415
 12 O     0.00000   -0.04828   -0.00885
 13 Ti   -0.00000    0.00570    0.00253
 14 Ti    0.00000   -0.03548   -0.00494
 15 O     0.02228   -0.01486   -0.01240
 16 O    -0.02228   -0.01486   -0.01240
 17 O    -0.00000    0.04174    0.03115
 18 O    -0.00000    0.00583    0.01530
 19 Ti    0.00000   -0.01536   -0.05936
 20 Ti   -0.00000    0.02733    0.02919
 21 O    -0.00983   -0.01187   -0.00836
 22 O     0.00983   -0.01187   -0.00836
 23 O    -0.00000    0.03001    0.02323
 24 O     0.00000   -0.00125    2.33929
 25 Ti   -0.00000    0.00168   -3.83734
 26 Ti    0.00000   -0.00028    2.86760
 27 O    -2.46557   -0.00050   -0.90825
 28 O     2.46557   -0.00050   -0.90825
 29 O     0.00000   -0.00906    1.62530
 30 O     0.00000   -0.00663   -1.38132
 31 Ti   -0.00000    0.02082    1.85496
 32 Ti    0.00000   -0.01445   -1.64300
 33 O    -0.94729   -0.03227    0.25644
 34 O     0.94729   -0.03227    0.25644
 35 O     0.00000   -0.06268   -0.79770
 36 O    -0.00000    0.04228    0.00907
 37 Ti   -0.00000    0.03049   -0.00447
 38 Ti   -0.00000    0.01978   -0.02428
 39 O    -0.01228   -0.01473    0.00102
 40 O     0.01228   -0.01473    0.00102
 41 O     0.00000   -0.05148   -0.04306
 42 O     0.00000   -0.03257    0.05334
 43 Ti   -0.00000    0.01383    0.01166
 44 Ti   -0.00000    0.00671    0.02039
 45 O     0.04510    0.02761   -0.01803
 46 O    -0.04510    0.02761   -0.01803
 47 O     0.00000   -0.01092   -0.05297
 48 O     0.00000   -0.00106    2.33926
 49 Ti   -0.00000    0.00171   -3.83740
 50 Ti    0.00000   -0.00033    2.86646
 51 O    -2.46563    0.00006   -0.90815
 52 O     2.46563    0.00006   -0.90815
 53 O     0.00000   -0.00836    1.62280
 54 O     0.00000   -0.00002   -1.37946
 55 Ti    0.00000   -0.00230    1.87134
 56 Ti    0.00000   -0.01314   -1.66265
 57 O    -0.95321   -0.03192    0.26095
 58 O     0.95321   -0.03192    0.26095
 59 O     0.00000   -0.05601   -0.80019
 60 O     0.00000   -0.01457   -0.00949
 61 Ti    0.00000   -0.03856    0.01175
 62 Ti   -0.00000    0.02371    0.01660
 63 O     0.00155    0.01395    0.00314
 64 O    -0.00155    0.01395    0.00314
 65 O     0.00000   -0.01464    0.01235
 66 O    -0.00000    0.00496   -0.04414
 67 Ti    0.00000   -0.01093    0.01209
 68 Ti   -0.00000    0.00955   -0.03733
 69 O     0.00212    0.03901    0.01106
 70 O    -0.00212    0.03901    0.01106
 71 O     0.00000   -0.03041    0.04191
 72 O     0.00000   -0.03089    0.17088
 73 N    -0.00000    0.05161   -0.19009
 74 O    -0.00000    0.07818    0.19582
 75 N     0.00000   -0.10078   -0.21633

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.452793   16.687181    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.049374   17.871964    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453189   18.121419    ( 0.0000,  0.0000,  0.0000)
  15 O      1.301326   -0.038205   17.986539    ( 0.0000,  0.0000,  0.0000)
  16 O      5.256024   -0.038205   17.986539    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.421354   19.287721    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.462026   19.995625    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.145945   21.527476    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.400185   21.114959    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507868   -0.092517   21.472278    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049481   -0.092517   21.472278    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.395241   22.616276    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.428184   16.688322    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.932321   17.882852    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435528   18.128225    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304655    2.947658   17.991615    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252695    2.947658   17.991615    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.424779   19.293296    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.453130   20.003604    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.838613   21.520166    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.384671   21.117860    ( 0.0000,  0.0000,  0.0000)
  45 O      4.510433    2.889224   21.456216    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046917    2.889224   21.456216    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.367580   22.620050    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.412663   16.683285    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.913048   17.871772    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.417578   18.130143    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302745    5.926288   17.988410    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254604    5.926288   17.988410    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.401001   19.286522    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.433498   20.006536    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.820025   21.530648    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.367026   21.109254    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508503    5.875609   21.470892    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048846    5.875609   21.470892    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.353640   22.619303    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.588049   25.580790    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.862017   24.456752    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.221357   25.557228    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.929154   24.439483    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:57:09  -3.45   +inf  -622.428688    3      1      
iter:   2  01:59:42  -4.19  -3.58  -622.421043    3      1      
iter:   3  02:02:16  -4.22  -3.71  -622.409904    3      1      
iter:   4  02:04:49  -4.44  -3.78  -622.423795    3      1      
iter:   5  02:07:23  -4.80  -3.70  -622.418824    3      1      
iter:   6  02:09:56  -4.81  -3.85  -622.413145    3      1      
iter:   7  02:12:30  -5.07  -4.15  -622.412287    2      1      
iter:   8  02:15:03  -5.10  -4.23  -622.413210    2      1      
iter:   9  02:17:36  -5.80  -4.49  -622.413228    2      1      
iter:  10  02:20:10  -6.01  -4.65  -622.412813    2      1      
iter:  11  02:22:43  -6.15  -4.73  -622.412877    2      1      
iter:  12  02:25:17  -6.30  -4.78  -622.412922    2      1      
iter:  13  02:27:51  -6.49  -4.85  -622.412931    2      1      
iter:  14  02:30:26  -6.90  -4.92  -622.412942    2      1      
iter:  15  02:33:00  -7.07  -5.14  -622.412956    2      1      
iter:  16  02:35:34  -7.22  -5.30  -622.412931    2      1      
iter:  17  02:38:08  -7.49  -5.47  -622.412928    1      1      

Converged after 17 iterations.

Dipole moment: (-53.305787, -9.014496, 0.568631) |e|*Ang

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

Kinetic:       +669.867496
Potential:     -829.683631
External:        +0.000000
XC:            -494.710934
Entropy (-ST):   -0.192405
Local:          +32.210344
--------------------------
Free energy:   -622.509131
Extrapolated:  -622.412928

Fermi level: -5.45332

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.41164    0.22221
  0   298     -5.62961    0.18968
  0   299     -5.24625    0.02488
  0   300     -5.20553    0.01720

  1   297     -6.43755    0.44442
  1   298     -5.62741    0.37813
  1   299     -5.24648    0.04987
  1   300     -4.99025    0.00429



Forces in eV/Ang:
  0 O     0.00000   -0.00070    2.33939
  1 Ti    0.00000   -0.00060   -3.83644
  2 Ti    0.00000   -0.00020    2.86636
  3 O    -2.46638    0.00011   -0.90860
  4 O     2.46638    0.00011   -0.90860
  5 O     0.00000   -0.00759    1.62411
  6 O     0.00000   -0.00319   -1.37849
  7 Ti    0.00000   -0.02696    1.85686
  8 Ti    0.00000   -0.00202   -1.64361
  9 O    -0.94795   -0.02404    0.26172
 10 O     0.94795   -0.02404    0.26172
 11 O     0.00000   -0.04795   -0.77174
 12 O     0.00000   -0.03560    0.00117
 13 Ti    0.00000   -0.00848   -0.00845
 14 Ti    0.00000   -0.02176    0.00400
 15 O     0.00269   -0.01392   -0.00095
 16 O    -0.00269   -0.01392   -0.00095
 17 O    -0.00000    0.04025    0.03938
 18 O     0.00000   -0.01697   -0.00366
 19 Ti   -0.00000    0.00720    0.03444
 20 Ti   -0.00000    0.01587    0.01334
 21 O     0.00239    0.00714   -0.00887
 22 O    -0.00239    0.00714   -0.00887
 23 O     0.00000   -0.02596   -0.01798
 24 O     0.00000   -0.00147    2.33969
 25 Ti   -0.00000    0.00023   -3.83786
 26 Ti    0.00000   -0.00014    2.86738
 27 O    -2.46610   -0.00038   -0.90856
 28 O     2.46610   -0.00038   -0.90856
 29 O     0.00000   -0.00929    1.62756
 30 O     0.00000   -0.00775   -1.38128
 31 Ti   -0.00000    0.01838    1.85169
 32 Ti    0.00000   -0.01061   -1.65000
 33 O    -0.94650   -0.02942    0.25775
 34 O     0.94650   -0.02942    0.25775
 35 O     0.00000   -0.06405   -0.79253
 36 O    -0.00000    0.01757   -0.01952
 37 Ti    0.00000   -0.00241   -0.00096
 38 Ti   -0.00000    0.01964   -0.00332
 39 O    -0.01199   -0.01791   -0.00514
 40 O     0.01199   -0.01791   -0.00514
 41 O     0.00000   -0.04059   -0.01095
 42 O     0.00000   -0.01211    0.01431
 43 Ti    0.00000   -0.01930    0.00243
 44 Ti   -0.00000    0.02991    0.01653
 45 O    -0.00084    0.03628   -0.02097
 46 O     0.00084    0.03628   -0.02097
 47 O    -0.00000    0.01760   -0.01012
 48 O     0.00000   -0.00133    2.33902
 49 Ti   -0.00000    0.00419   -3.83704
 50 Ti    0.00000   -0.00019    2.86682
 51 O    -2.46624   -0.00021   -0.90850
 52 O     2.46624   -0.00021   -0.90850
 53 O     0.00000   -0.00875    1.61802
 54 O     0.00000   -0.00069   -1.38046
 55 Ti   -0.00000    0.00539    1.87175
 56 Ti    0.00000   -0.01057   -1.65101
 57 O    -0.95185   -0.03641    0.25970
 58 O     0.95185   -0.03641    0.25970
 59 O     0.00000   -0.05690   -0.80391
 60 O     0.00000   -0.01933    0.01419
 61 Ti   -0.00000    0.00664    0.00638
 62 Ti   -0.00000    0.00705   -0.01568
 63 O    -0.01569    0.01674    0.00652
 64 O     0.01569    0.01674    0.00652
 65 O     0.00000   -0.01434   -0.00510
 66 O    -0.00000    0.00589   -0.01982
 67 Ti    0.00000   -0.00253    0.01798
 68 Ti    0.00000   -0.00210   -0.01763
 69 O    -0.00304    0.01326    0.00355
 70 O     0.00304    0.01326    0.00355
 71 O    -0.00000    0.02052   -0.01376
 72 O    -0.00000    0.00951   -0.02003
 73 N    -0.00000    0.00279   -0.00136
 74 O    -0.00000    0.05191    0.12794
 75 N     0.00000   -0.05495   -0.14987

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.452188   16.686873    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.049241   17.871380    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453160   18.121156    ( 0.0000,  0.0000,  0.0000)
  15 O      1.301684   -0.038349   17.985737    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255665   -0.038349   17.985737    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.422772   19.289045    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.462106   19.995769    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.146607   21.525930    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.400980   21.115991    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508111   -0.092831   21.471797    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049238   -0.092831   21.471797    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.396025   22.616554    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.428721   16.688763    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.933020   17.882674    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435629   18.127600    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304399    2.947380   17.991657    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252951    2.947380   17.991657    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.423069   19.291936    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.452366   20.003756    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.838575   21.520317    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.384704   21.117564    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511342    2.889817   21.455194    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046007    2.889817   21.455194    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.367125   22.618583    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.412729   16.682420    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.912591   17.872398    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418030   18.130371    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303110    5.926163   17.988672    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254239    5.926163   17.988672    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.400422   19.286159    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.433407   20.005778    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.819730   21.530956    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.367475   21.108577    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508191    5.876690   21.471298    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049158    5.876690   21.471298    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.352615   22.620012    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.587293   25.582624    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.864462   24.454384    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.222250   25.557752    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.927338   24.439433    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:57:15  -3.31   +inf  -622.440348    4      1      
iter:   2  02:59:49  -4.01  -3.46  -622.430282    3      1      
iter:   3  03:02:23  -3.61  -3.58  -622.401369    3      1      
iter:   4  03:04:56  -4.26  -3.38  -622.415042    3      1      
iter:   5  03:07:29  -4.44  -3.82  -622.421250    3      1      
iter:   6  03:10:03  -4.64  -3.84  -622.418260    3      1      
iter:   7  03:12:36  -4.90  -3.92  -622.412603    3      1      
iter:   8  03:15:10  -5.02  -4.16  -622.412451    2      1      
iter:   9  03:17:44  -5.28  -4.34  -622.412527    2      1      
iter:  10  03:20:17  -5.59  -4.44  -622.412714    2      1      
iter:  11  03:22:51  -5.83  -4.69  -622.412642    2      1      
iter:  12  03:25:25  -5.98  -4.78  -622.412623    2      1      
iter:  13  03:27:59  -6.07  -4.86  -622.412668    2      1      
iter:  14  03:30:33  -6.17  -4.94  -622.412658    2      1      
iter:  15  03:33:07  -6.36  -5.03  -622.412656    2      1      
iter:  16  03:35:41  -6.04  -5.03  -622.412669    2      1      
iter:  17  03:38:15  -6.40  -4.94  -622.412637    2      1      
iter:  18  03:40:48  -6.79  -5.17  -622.412646    2      1      
iter:  19  03:43:22  -7.08  -5.36  -622.412651    2      1      
iter:  20  03:45:55  -7.43  -5.36  -622.412655    2      1      

Converged after 20 iterations.

Dipole moment: (-53.306060, -8.902572, 0.551254) |e|*Ang

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

Kinetic:       +669.112202
Potential:     -829.088826
External:        +0.000000
XC:            -494.551369
Entropy (-ST):   -0.191138
Local:          +32.210907
--------------------------
Free energy:   -622.508224
Extrapolated:  -622.412655

Fermi level: -5.47431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.42756    0.22221
  0   298     -5.65092    0.18977
  0   299     -5.26847    0.02516
  0   300     -5.22256    0.01659

  1   297     -6.45339    0.44442
  1   298     -5.64870    0.37830
  1   299     -5.26870    0.05041
  1   300     -5.00676    0.00410



Forces in eV/Ang:
  0 O     0.00000   -0.00041    2.33974
  1 Ti    0.00000   -0.00134   -3.83557
  2 Ti    0.00000   -0.00039    2.86752
  3 O    -2.46768    0.00020   -0.90869
  4 O     2.46768    0.00020   -0.90869
  5 O     0.00000   -0.00730    1.62238
  6 O     0.00000   -0.00229   -1.38091
  7 Ti    0.00000   -0.02864    1.85960
  8 Ti    0.00000   -0.00545   -1.64076
  9 O    -0.94648   -0.02298    0.25939
 10 O     0.94648   -0.02298    0.25939
 11 O     0.00000   -0.04696   -0.77442
 12 O     0.00000   -0.02782    0.00543
 13 Ti    0.00000   -0.01436   -0.00700
 14 Ti    0.00000   -0.01474    0.01350
 15 O    -0.00529   -0.01266    0.00680
 16 O     0.00529   -0.01266    0.00680
 17 O    -0.00000    0.02188    0.02139
 18 O     0.00000   -0.02781   -0.01719
 19 Ti   -0.00000    0.02035    0.08191
 20 Ti   -0.00000    0.00335    0.00412
 21 O     0.00368    0.01616   -0.00868
 22 O    -0.00368    0.01616   -0.00868
 23 O     0.00000   -0.05363   -0.03789
 24 O     0.00000   -0.00163    2.34017
 25 Ti    0.00000   -0.00043   -3.83819
 26 Ti    0.00000   -0.00004    2.86841
 27 O    -2.46728   -0.00033   -0.90860
 28 O     2.46728   -0.00033   -0.90860
 29 O     0.00000   -0.00947    1.62781
 30 O     0.00000   -0.00824   -1.38350
 31 Ti   -0.00000    0.01665    1.85247
 32 Ti    0.00000   -0.00821   -1.65049
 33 O    -0.94625   -0.02818    0.25810
 34 O     0.94625   -0.02818    0.25810
 35 O     0.00000   -0.06445   -0.79241
 36 O    -0.00000    0.00406   -0.03683
 37 Ti    0.00000   -0.01884    0.00536
 38 Ti   -0.00000    0.01865    0.01504
 39 O    -0.00973   -0.01913   -0.01041
 40 O     0.00973   -0.01913   -0.01041
 41 O     0.00000   -0.01946    0.00608
 42 O     0.00000    0.00042   -0.00955
 43 Ti    0.00000   -0.03332   -0.00826
 44 Ti   -0.00000    0.03702    0.01612
 45 O    -0.02676    0.03602   -0.01931
 46 O     0.02676    0.03602   -0.01931
 47 O    -0.00000    0.03001    0.01705
 48 O     0.00000   -0.00147    2.33919
 49 Ti   -0.00000    0.00559   -3.83667
 50 Ti    0.00000   -0.00011    2.86821
 51 O    -2.46749   -0.00036   -0.90857
 52 O     2.46749   -0.00036   -0.90857
 53 O     0.00000   -0.00890    1.61414
 54 O     0.00000   -0.00113   -1.38328
 55 Ti   -0.00000    0.00884    1.87359
 56 Ti    0.00000   -0.00951   -1.64436
 57 O    -0.95083   -0.03881    0.25829
 58 O     0.95083   -0.03881    0.25829
 59 O     0.00000   -0.05817   -0.80788
 60 O     0.00000   -0.02146    0.02631
 61 Ti   -0.00000    0.02759    0.00364
 62 Ti    0.00000   -0.00256   -0.02614
 63 O    -0.02409    0.01929    0.00498
 64 O     0.02409    0.01929    0.00498
 65 O     0.00000   -0.01155   -0.01648
 66 O    -0.00000    0.00558   -0.01097
 67 Ti   -0.00000    0.00466    0.01336
 68 Ti    0.00000   -0.00547   -0.00171
 69 O    -0.00208   -0.00618   -0.00364
 70 O     0.00208   -0.00618   -0.00364
 71 O    -0.00000    0.04536   -0.04074
 72 O    -0.00000    0.10613   -0.42268
 73 N     0.00000   -0.10226    0.39781
 74 O    -0.00000    0.00958    0.00157
 75 N    -0.00000    0.00590   -0.02206

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.451366   16.686518    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.049137   17.870481    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453066   18.120863    ( 0.0000,  0.0000,  0.0000)
  15 O      1.301987   -0.038582   17.984772    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255362   -0.038582   17.984772    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.424324   19.290586    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.461920   19.995573    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.147214   21.525041    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.401747   21.117090    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508456   -0.093105   21.471145    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048894   -0.093105   21.471145    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.396303   22.616358    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.429345   16.688849    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.933703   17.882575    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435934   18.126921    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304069    2.946978   17.991598    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253281    2.946978   17.991598    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.421097   19.290364    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.451467   20.003584    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.838090   21.520268    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.384972   21.117245    ( 0.0000,  0.0000,  0.0000)
  45 O      4.512025    2.890694   21.453684    ( 0.0000,  0.0000,  0.0000)
  46 O      2.045325    2.890694   21.453684    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.366862   22.617003    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.412631   16.681571    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.912516   17.873089    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418515   18.130310    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303302    5.926254   17.988977    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254048    5.926254   17.988977    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.399813   19.285476    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.433323   20.004798    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.819374   21.531301    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.367818   21.107786    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507788    5.877661   21.471637    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049562    5.877661   21.471637    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.351851   22.620268    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.587637   25.579381    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.866158   24.456587    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.223231   25.558065    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.925605   24.439997    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:54:55  -3.23   +inf  -622.396645    3      1      
iter:   2  03:57:29  -3.64  -3.26  -622.418317    3      1      
iter:   3  04:00:03  -4.23  -3.60  -622.415266    3      1      
iter:   4  04:02:37  -4.09  -3.69  -622.409852    3      1      
iter:   5  04:05:11  -4.61  -3.86  -622.415191    3      1      
iter:   6  04:07:45  -4.93  -4.02  -622.415766    2      1      
iter:   7  04:10:19  -4.65  -4.00  -622.413551    3      1      
iter:   8  04:12:53  -4.69  -4.24  -622.412488    2      1      
iter:   9  04:15:27  -5.05  -4.48  -622.413198    2      1      
iter:  10  04:18:01  -5.10  -4.67  -622.413011    2      1      
iter:  11  04:20:35  -5.23  -4.71  -622.413143    2      1      
iter:  12  04:23:10  -5.07  -4.73  -622.413164    2      1      
iter:  13  04:25:44  -5.34  -4.67  -622.413083    2      1      
iter:  14  04:28:18  -5.66  -4.79  -622.413068    2      1      
iter:  15  04:30:53  -5.67  -4.77  -622.413114    2      1      
iter:  16  04:33:26  -5.73  -4.71  -622.413116    2      1      
iter:  17  04:36:00  -5.95  -4.76  -622.413112    2      1      
iter:  18  04:38:34  -5.89  -4.75  -622.413100    2      1      
iter:  19  04:41:08  -5.95  -4.76  -622.413147    2      1      
iter:  20  04:43:42  -5.97  -4.64  -622.413132    2      1      
iter:  21  04:46:15  -6.23  -4.65  -622.413163    2      1      
iter:  22  04:48:49  -6.24  -4.64  -622.413056    2      1      
iter:  23  04:51:23  -6.31  -4.63  -622.413037    2      1      
iter:  24  04:53:54  -6.36  -4.66  -622.413058    2      1      
iter:  25  04:56:25  -6.28  -4.59  -622.413040    2      1      
iter:  26  04:58:55  -5.93  -4.55  -622.413130    2      1      
iter:  27  05:01:25  -6.17  -4.69  -622.413132    2      1      
iter:  28  05:03:56  -6.17  -4.77  -622.413048    2      1      
iter:  29  05:06:26  -6.05  -4.85  -622.413070    2      1      
iter:  30  05:08:57  -6.46  -5.12  -622.413081    2      1      
iter:  31  05:11:28  -6.89  -5.20  -622.413085    2      1      
iter:  32  05:13:58  -7.19  -5.34  -622.413105    2      1      
iter:  33  05:16:29  -7.48  -5.49  -622.413105    2      1      

Converged after 33 iterations.

Dipole moment: (-53.305959, -8.802989, 0.561599) |e|*Ang

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

Kinetic:       +669.737389
Potential:     -829.575166
External:        +0.000000
XC:            -494.690990
Entropy (-ST):   -0.191819
Local:          +32.211571
--------------------------
Free energy:   -622.509015
Extrapolated:  -622.413105

Fermi level: -5.46399

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.41811    0.22221
  0   298     -5.64015    0.18964
  0   299     -5.25834    0.02520
  0   300     -5.21295    0.01670

  1   297     -6.44395    0.44442
  1   298     -5.63790    0.37803
  1   299     -5.25857    0.05050
  1   300     -4.99727    0.00414



Forces in eV/Ang:
  0 O     0.00000   -0.00021    2.33913
  1 Ti    0.00000   -0.00194   -3.83418
  2 Ti    0.00000   -0.00050    2.86761
  3 O    -2.46765    0.00028   -0.90852
  4 O     2.46765    0.00028   -0.90852
  5 O     0.00000   -0.00716    1.62198
  6 O     0.00000   -0.00156   -1.37987
  7 Ti    0.00000   -0.02952    1.85898
  8 Ti    0.00000   -0.00751   -1.64114
  9 O    -0.94505   -0.02234    0.25835
 10 O     0.94505   -0.02234    0.25835
 11 O     0.00000   -0.04644   -0.77476
 12 O     0.00000   -0.01542    0.01383
 13 Ti    0.00000   -0.01688   -0.00718
 14 Ti    0.00000   -0.00695    0.00946
 15 O    -0.00979   -0.00931    0.01685
 16 O     0.00979   -0.00931    0.01685
 17 O    -0.00000    0.00140    0.00541
 18 O     0.00000   -0.03443   -0.01482
 19 Ti   -0.00000    0.02371    0.09509
 20 Ti    0.00000   -0.00743   -0.01875
 21 O     0.00178    0.02503   -0.00116
 22 O    -0.00178    0.02503   -0.00116
 23 O     0.00000   -0.07219   -0.03177
 24 O     0.00000   -0.00177    2.33960
 25 Ti    0.00000   -0.00070   -3.83754
 26 Ti   -0.00000    0.00005    2.86841
 27 O    -2.46717   -0.00029   -0.90839
 28 O     2.46717   -0.00029   -0.90839
 29 O     0.00000   -0.00960    1.62826
 30 O     0.00000   -0.00862   -1.38226
 31 Ti   -0.00000    0.01478    1.85039
 32 Ti    0.00000   -0.00608   -1.65136
 33 O    -0.94587   -0.02758    0.25947
 34 O     0.94587   -0.02758    0.25947
 35 O     0.00000   -0.06444   -0.78891
 36 O     0.00000   -0.01036   -0.04247
 37 Ti    0.00000   -0.03137    0.00138
 38 Ti   -0.00000    0.01421    0.02135
 39 O    -0.00559   -0.01903   -0.01460
 40 O     0.00559   -0.01903   -0.01460
 41 O    -0.00000    0.00104    0.03158
 42 O    -0.00000    0.01285   -0.02081
 43 Ti    0.00000   -0.03178   -0.03305
 44 Ti   -0.00000    0.04057    0.00516
 45 O    -0.04358    0.02874   -0.00658
 46 O     0.04358    0.02874   -0.00658
 47 O    -0.00000    0.03069    0.05043
 48 O     0.00000   -0.00153    2.33842
 49 Ti   -0.00000    0.00646   -3.83544
 50 Ti    0.00000   -0.00009    2.86850
 51 O    -2.46743   -0.00048   -0.90839
 52 O     2.46743   -0.00048   -0.90839
 53 O     0.00000   -0.00896    1.61199
 54 O     0.00000   -0.00152   -1.38261
 55 Ti   -0.00000    0.01166    1.87196
 56 Ti    0.00000   -0.00939   -1.64301
 57 O    -0.94954   -0.04040    0.25788
 58 O     0.94954   -0.04040    0.25788
 59 O     0.00000   -0.05960   -0.80862
 60 O     0.00000   -0.02060    0.03915
 61 Ti   -0.00000    0.03821   -0.00635
 62 Ti    0.00000   -0.01128   -0.04132
 63 O    -0.02755    0.01819    0.00311
 64 O     0.02755    0.01819    0.00311
 65 O     0.00000   -0.00808   -0.01440
 66 O    -0.00000    0.00395    0.00799
 67 Ti   -0.00000    0.01137   -0.00943
 68 Ti    0.00000   -0.00585    0.00326
 69 O     0.00289   -0.02137   -0.00860
 70 O    -0.00289   -0.02137   -0.00860
 71 O    -0.00000    0.06352   -0.04749
 72 O     0.00000   -0.00497    0.01332
 73 N     0.00000   -0.02069   -0.03833
 74 O     0.00000   -0.00741    0.00276
 75 N    -0.00000    0.03463   -0.01424

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.450831   16.686240    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.049000   17.869660    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453035   18.120522    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302179   -0.038731   17.983980    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255171   -0.038731   17.983980    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.425324   19.291653    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.461729   19.995298    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.147705   21.524474    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.402193   21.117785    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508728   -0.093327   21.470646    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048622   -0.093327   21.470646    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.396357   22.616121    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.429794   16.688835    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.934240   17.882506    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436189   18.126320    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303856    2.946713   17.991523    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253493    2.946713   17.991523    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.419689   19.289171    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.450768   20.003264    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.837614   21.520022    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.385133   21.116866    ( 0.0000,  0.0000,  0.0000)
  45 O      4.512433    2.891300   21.452433    ( 0.0000,  0.0000,  0.0000)
  46 O      2.044917    2.891300   21.452433    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.366647   22.615843    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.412552   16.680903    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.912632   17.873541    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418871   18.130132    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303424    5.926381   17.989181    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253925    5.926381   17.989181    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.399455   19.284890    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.433232   20.004065    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.819077   21.531381    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.368005   21.107152    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507477    5.878238   21.471820    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049872    5.878238   21.471820    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.351315   22.620334    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.587564   25.577626    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.867694   24.457417    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.224016   25.558842    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.924348   24.440420    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:22:02  -3.67   +inf  -622.406604    3      1      
iter:   2  05:24:35  -4.31  -3.79  -622.411689    3      1      
iter:   3  05:27:09  -4.70  -3.94  -622.412474    2      1      
iter:   4  05:29:41  -4.63  -4.01  -622.412653    2      1      
iter:   5  05:32:15  -5.44  -4.24  -622.412056    2      1      
iter:   6  05:34:47  -5.40  -4.31  -622.411847    2      1      
iter:   7  05:37:20  -5.00  -4.42  -622.412287    2      1      
iter:   8  05:39:52  -5.76  -4.60  -622.412298    2      1      
iter:   9  05:42:25  -5.76  -4.79  -622.412368    2      1      
iter:  10  05:44:58  -5.85  -4.93  -622.412278    2      1      
iter:  11  05:47:31  -5.98  -5.07  -622.412278    2      1      
iter:  12  05:50:05  -6.20  -5.10  -622.412282    2      1      
iter:  13  05:52:37  -6.19  -5.08  -622.412286    2      1      
iter:  14  05:55:11  -6.34  -5.04  -622.412283    2      1      
iter:  15  05:57:44  -6.24  -5.06  -622.412311    2      1      
iter:  16  06:00:18  -6.48  -4.98  -622.412293    2      1      
iter:  17  06:02:52  -6.48  -5.04  -622.412277    2      1      
iter:  18  06:05:26  -6.42  -5.01  -622.412290    2      1      
iter:  19  06:07:59  -6.70  -4.98  -622.412296    2      1      
iter:  20  06:10:34  -7.12  -4.98  -622.412296    2      1      
iter:  21  06:13:05  -6.44  -5.08  -622.412286    2      1      
iter:  22  06:15:35  -7.02  -4.97  -622.412307    1      1      
iter:  23  06:18:05  -7.29  -5.01  -622.412325    2      1      
iter:  24  06:20:34  -7.16  -4.94  -622.412303    2      1      
iter:  25  06:23:04  -6.70  -4.97  -622.412311    2      1      
iter:  26  06:25:33  -6.97  -5.10  -622.412311    1      1      
iter:  27  06:28:04  -6.95  -5.11  -622.412297    2      1      
iter:  28  06:30:35  -6.88  -5.24  -622.412310    2      1      
iter:  29  06:33:06  -7.11  -5.42  -622.412318    2      1      
iter:  30  06:35:36  -7.52  -5.50  -622.412316    2      1      

Converged after 30 iterations.

Dipole moment: (-53.305920, -8.728704, 0.563659) |e|*Ang

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

Kinetic:       +669.962071
Potential:     -829.748012
External:        +0.000000
XC:            -494.742536
Entropy (-ST):   -0.192011
Local:          +32.212165
--------------------------
Free energy:   -622.508322
Extrapolated:  -622.412316

Fermi level: -5.46248

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.41618    0.22221
  0   298     -5.63839    0.18958
  0   299     -5.25722    0.02529
  0   300     -5.21108    0.01664

  1   297     -6.44202    0.44442
  1   298     -5.63612    0.37788
  1   299     -5.25744    0.05067
  1   300     -4.99540    0.00412



Forces in eV/Ang:
  0 O     0.00000   -0.00009    2.33907
  1 Ti    0.00000   -0.00236   -3.83357
  2 Ti    0.00000   -0.00059    2.86759
  3 O    -2.46772    0.00033   -0.90861
  4 O     2.46772    0.00033   -0.90861
  5 O     0.00000   -0.00711    1.62130
  6 O     0.00000   -0.00112   -1.37945
  7 Ti    0.00000   -0.03012    1.85845
  8 Ti    0.00000   -0.00883   -1.64138
  9 O    -0.94400   -0.02193    0.25722
 10 O     0.94400   -0.02193    0.25722
 11 O     0.00000   -0.04595   -0.77540
 12 O     0.00000   -0.00928    0.01733
 13 Ti    0.00000   -0.01812   -0.00645
 14 Ti    0.00000   -0.00107    0.00831
 15 O    -0.01139   -0.00772    0.02181
 16 O     0.01139   -0.00772    0.02181
 17 O     0.00000   -0.00614   -0.00246
 18 O     0.00000   -0.03848   -0.01323
 19 Ti   -0.00000    0.02693    0.10055
 20 Ti    0.00000   -0.01330   -0.03442
 21 O     0.00014    0.02915    0.00148
 22 O    -0.00014    0.02915    0.00148
 23 O     0.00000   -0.08029   -0.03070
 24 O     0.00000   -0.00187    2.33954
 25 Ti    0.00000   -0.00082   -3.83737
 26 Ti   -0.00000    0.00012    2.86833
 27 O    -2.46719   -0.00027   -0.90847
 28 O     2.46719   -0.00027   -0.90847
 29 O     0.00000   -0.00968    1.62798
 30 O     0.00000   -0.00886   -1.38174
 31 Ti   -0.00000    0.01347    1.84891
 32 Ti    0.00000   -0.00462   -1.65115
 33 O    -0.94545   -0.02733    0.25990
 34 O     0.94545   -0.02733    0.25990
 35 O     0.00000   -0.06433   -0.78639
 36 O     0.00000   -0.01896   -0.04520
 37 Ti    0.00000   -0.03728    0.00141
 38 Ti   -0.00000    0.01012    0.02663
 39 O    -0.00343   -0.01987   -0.01809
 40 O     0.00343   -0.01987   -0.01809
 41 O    -0.00000    0.00733    0.04346
 42 O    -0.00000    0.01774   -0.02895
 43 Ti    0.00000   -0.02844   -0.04641
 44 Ti   -0.00000    0.04062    0.00146
 45 O    -0.05151    0.02571    0.00025
 46 O     0.05151    0.02571    0.00025
 47 O    -0.00000    0.03060    0.06497
 48 O     0.00000   -0.00155    2.33824
 49 Ti   -0.00000    0.00701   -3.83487
 50 Ti    0.00000   -0.00007    2.86862
 51 O    -2.46749   -0.00055   -0.90849
 52 O     2.46749   -0.00055   -0.90849
 53 O     0.00000   -0.00898    1.61003
 54 O     0.00000   -0.00174   -1.38241
 55 Ti   -0.00000    0.01365    1.87069
 56 Ti    0.00000   -0.00947   -1.64221
 57 O    -0.94853   -0.04129    0.25714
 58 O     0.94853   -0.04129    0.25714
 59 O     0.00000   -0.06066   -0.80983
 60 O     0.00000   -0.01898    0.04426
 61 Ti   -0.00000    0.04194   -0.01167
 62 Ti    0.00000   -0.01626   -0.04791
 63 O    -0.02842    0.01666    0.00156
 64 O     0.02842    0.01666    0.00156
 65 O     0.00000   -0.00829   -0.01400
 66 O    -0.00000    0.00283    0.01668
 67 Ti   -0.00000    0.01463   -0.02087
 68 Ti    0.00000   -0.00571    0.00841
 69 O     0.00580   -0.02830   -0.01191
 70 O    -0.00580   -0.02830   -0.01191
 71 O    -0.00000    0.07160   -0.05202
 72 O     0.00000   -0.04934    0.18596
 73 N    -0.00000    0.00943   -0.19090
 74 O     0.00000   -0.03083   -0.04883
 75 N    -0.00000    0.06615    0.03964

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.449652   16.686319    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.049380   17.868998    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.452759   18.120635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302305   -0.039191   17.983725    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255045   -0.039191   17.983725    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.426865   19.293079    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.460800   19.995056    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.147589   21.525690    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.402794   21.118244    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508955   -0.092928   21.470112    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048395   -0.092928   21.470112    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.395107   22.615435    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.430073   16.688028    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.934037   17.882451    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436687   18.126415    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303416    2.945831   17.991117    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253933    2.945831   17.991117    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.417941   19.288715    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.450335   20.002916    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.836730   21.519283    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.386320   21.116896    ( 0.0000,  0.0000,  0.0000)
  45 O      4.512138    2.892778   21.451274    ( 0.0000,  0.0000,  0.0000)
  46 O      2.045211    2.892778   21.451274    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.367100   22.615779    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.411994   16.681219    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.913130   17.873989    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418992   18.129270    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302969    5.926809   17.989503    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254380    5.926809   17.989503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.398584   19.284146    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.433277   20.003442    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.819143   21.531502    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.368307   21.106641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507296    5.878738   21.471953    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050053    5.878738   21.471953    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.352124   22.619691    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.587888   25.576246    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.868664   24.457480    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.224554   25.558717    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.923860   24.439794    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:41:08  -3.72   +inf  -622.409290    3      1      
iter:   2  06:43:42  -4.47  -3.87  -622.412041    3      1      
iter:   3  06:46:15  -4.91  -3.95  -622.412726    2      1      
iter:   4  06:48:49  -4.87  -4.02  -622.412588    2      1      
iter:   5  06:51:22  -5.54  -4.24  -622.412207    2      1      
iter:   6  06:53:55  -5.46  -4.31  -622.412194    2      1      
iter:   7  06:56:28  -5.31  -4.57  -622.412417    2      1      
iter:   8  06:59:01  -5.97  -4.69  -622.412431    2      1      
iter:   9  07:01:34  -6.08  -4.84  -622.412448    2      1      
iter:  10  07:04:07  -6.03  -4.92  -622.412379    2      1      
iter:  11  07:06:40  -6.29  -5.03  -622.412379    1      1      
iter:  12  07:09:13  -6.19  -5.02  -622.412391    2      1      
iter:  13  07:11:47  -6.47  -5.08  -622.412402    2      1      
iter:  14  07:14:20  -6.61  -5.08  -622.412402    1      1      
iter:  15  07:16:54  -6.67  -5.06  -622.412410    1      1      
iter:  16  07:19:27  -6.71  -5.05  -622.412415    1      1      
iter:  17  07:22:00  -6.79  -5.04  -622.412411    1      1      
iter:  18  07:24:34  -7.05  -5.05  -622.412412    1      1      
iter:  19  07:27:07  -7.09  -5.03  -622.412407    2      1      
iter:  20  07:29:36  -7.27  -5.06  -622.412418    2      1      
iter:  21  07:32:07  -7.48  -5.11  -622.412423    2      1      

Converged after 21 iterations.

Dipole moment: (-53.305590, -8.699771, 0.565023) |e|*Ang

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

Kinetic:       +670.173555
Potential:     -829.915480
External:        +0.000000
XC:            -494.787013
Entropy (-ST):   -0.191862
Local:          +32.212445
--------------------------
Free energy:   -622.508354
Extrapolated:  -622.412423

Fermi level: -5.46189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.41490    0.22221
  0   298     -5.63780    0.18958
  0   299     -5.25692    0.02535
  0   300     -5.20995    0.01656

  1   297     -6.44074    0.44442
  1   298     -5.63552    0.37787
  1   299     -5.25714    0.05080
  1   300     -4.99412    0.00410



Forces in eV/Ang:
  0 O     0.00000   -0.00034    2.33906
  1 Ti    0.00000   -0.00214   -3.83364
  2 Ti    0.00000   -0.00049    2.86842
  3 O    -2.46776    0.00030   -0.90870
  4 O     2.46776    0.00030   -0.90870
  5 O     0.00000   -0.00765    1.62163
  6 O     0.00000   -0.00174   -1.38054
  7 Ti    0.00000   -0.02715    1.85916
  8 Ti    0.00000   -0.00704   -1.64229
  9 O    -0.94447   -0.02341    0.25760
 10 O     0.94447   -0.02341    0.25760
 11 O     0.00000   -0.04859   -0.78031
 12 O    -0.00000    0.00325    0.01578
 13 Ti    0.00000   -0.01132    0.00338
 14 Ti   -0.00000    0.00469    0.00170
 15 O    -0.00544   -0.00247    0.02236
 16 O     0.00544   -0.00247    0.02236
 17 O     0.00000   -0.01716   -0.02222
 18 O     0.00000   -0.02651   -0.00210
 19 Ti   -0.00000    0.01694    0.05035
 20 Ti    0.00000   -0.01409   -0.03713
 21 O    -0.00806    0.02299    0.00544
 22 O     0.00806    0.02299    0.00544
 23 O     0.00000   -0.05253   -0.01077
 24 O     0.00000   -0.00185    2.33930
 25 Ti   -0.00000    0.00014   -3.83661
 26 Ti   -0.00000    0.00011    2.86919
 27 O    -2.46736   -0.00032   -0.90859
 28 O     2.46736   -0.00032   -0.90859
 29 O     0.00000   -0.00960    1.62501
 30 O     0.00000   -0.00839   -1.38271
 31 Ti   -0.00000    0.01268    1.85136
 32 Ti    0.00000   -0.00470   -1.64631
 33 O    -0.94560   -0.02933    0.25963
 34 O     0.94560   -0.02933    0.25963
 35 O     0.00000   -0.06300   -0.78769
 36 O     0.00000   -0.02416   -0.02671
 37 Ti    0.00000   -0.02715   -0.00221
 38 Ti    0.00000   -0.00190    0.02186
 39 O     0.00133   -0.01498   -0.01737
 40 O    -0.00133   -0.01498   -0.01737
 41 O    -0.00000    0.01729    0.04058
 42 O    -0.00000    0.01701   -0.02387
 43 Ti    0.00000   -0.00451   -0.04469
 44 Ti   -0.00000    0.02077   -0.00662
 45 O    -0.03383    0.01133    0.01230
 46 O     0.03383    0.01133    0.01230
 47 O    -0.00000    0.01530    0.05663
 48 O     0.00000   -0.00136    2.33827
 49 Ti   -0.00000    0.00586   -3.83417
 50 Ti    0.00000   -0.00017    2.86943
 51 O    -2.46763   -0.00048   -0.90861
 52 O     2.46763   -0.00048   -0.90861
 53 O     0.00000   -0.00876    1.61122
 54 O     0.00000   -0.00169   -1.38335
 55 Ti   -0.00000    0.01151    1.87044
 56 Ti    0.00000   -0.01123   -1.64653
 57 O    -0.94788   -0.03888    0.25650
 58 O     0.94788   -0.03888    0.25650
 59 O     0.00000   -0.06073   -0.81081
 60 O     0.00000   -0.00933    0.03777
 61 Ti   -0.00000    0.01953   -0.01413
 62 Ti    0.00000   -0.01395   -0.03343
 63 O    -0.01511    0.00491   -0.00340
 64 O     0.01511    0.00491   -0.00340
 65 O     0.00000   -0.00744   -0.00579
 66 O     0.00000   -0.00337    0.02007
 67 Ti   -0.00000    0.01447   -0.03282
 68 Ti   -0.00000    0.00399    0.01085
 69 O     0.01156   -0.02390   -0.01308
 70 O    -0.01156   -0.02390   -0.01308
 71 O    -0.00000    0.04782   -0.02959
 72 O     0.00000   -0.07867    0.30331
 73 N    -0.00000    0.02605   -0.30015
 74 O     0.00000   -0.04916   -0.10059
 75 N    -0.00000    0.09435    0.09366

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.448011   16.686691    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.049968   17.868572    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.452016   18.120833    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302433   -0.039899   17.984033    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254916   -0.039899   17.984033    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.428080   19.293970    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.459258   19.994685    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.147001   21.528202    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.403083   21.117951    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508809   -0.092096   21.469685    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048541   -0.092096   21.469685    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.392602   22.614391    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.430288   16.686406    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.933416   17.882445    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437497   18.126863    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302910    2.944524   17.990318    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254440    2.944524   17.990318    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.416492   19.288954    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.450053   20.002599    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.835716   21.517744    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.388082   21.117270    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511268    2.894725   21.450299    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046081    2.894725   21.450299    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.368041   22.616634    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.410913   16.682582    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.913877   17.874051    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418986   18.127761    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301961    5.927721   17.989677    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255389    5.927721   17.989677    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.397658   19.283442    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.433373   20.002783    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.819429   21.531100    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.368513   21.106103    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507469    5.878704   21.471711    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049881    5.878704   21.471711    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.354073   22.618414    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.587931   25.577354    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.868923   24.454344    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.224600   25.557870    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.925086   24.439124    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:37:40  -3.26   +inf  -622.429956    3      1      
iter:   2  07:40:12  -3.98  -3.56  -622.423107    3      1      
iter:   3  07:42:45  -4.03  -3.64  -622.408843    3      1      
iter:   4  07:45:16  -4.42  -3.68  -622.421428    3      1      
iter:   5  07:47:49  -4.58  -3.77  -622.420400    2      1      
iter:   6  07:50:22  -4.70  -3.81  -622.416641    3      1      
iter:   7  07:52:55  -4.79  -4.00  -622.412286    3      1      
iter:   8  07:55:27  -4.79  -4.13  -622.415667    3      1      
iter:   9  07:58:01  -5.21  -4.26  -622.414576    2      1      
iter:  10  08:00:34  -5.60  -4.39  -622.413623    2      1      
iter:  11  08:03:07  -5.61  -4.53  -622.414036    2      1      
iter:  12  08:05:40  -5.48  -4.67  -622.413833    2      1      
iter:  13  08:08:13  -5.82  -4.77  -622.413762    2      1      
iter:  14  08:10:45  -6.05  -4.81  -622.413721    2      1      
iter:  15  08:13:18  -5.97  -4.82  -622.413750    2      1      
iter:  16  08:15:51  -6.08  -4.75  -622.413694    2      1      
iter:  17  08:18:25  -6.21  -4.80  -622.413736    2      1      
iter:  18  08:20:59  -6.16  -4.78  -622.413687    2      1      
iter:  19  08:23:32  -6.29  -4.79  -622.413664    2      1      
iter:  20  08:26:06  -6.06  -4.80  -622.413681    2      1      
iter:  21  08:28:39  -6.81  -4.67  -622.413733    2      1      
iter:  22  08:31:13  -7.05  -5.02  -622.413746    2      1      
iter:  23  08:33:46  -7.44  -5.10  -622.413706    2      1      

Converged after 23 iterations.

Dipole moment: (-53.305156, -8.696870, 0.556698) |e|*Ang

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

Kinetic:       +669.909085
Potential:     -829.717578
External:        +0.000000
XC:            -494.723048
Entropy (-ST):   -0.191000
Local:          +32.213335
--------------------------
Free energy:   -622.509206
Extrapolated:  -622.413706

Fermi level: -5.47157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.42255    0.22221
  0   298     -5.64788    0.18969
  0   299     -5.26687    0.02541
  0   300     -5.21786    0.01629

  1   297     -6.44835    0.44442
  1   298     -5.64562    0.37811
  1   299     -5.26710    0.05092
  1   300     -5.00182    0.00402



Forces in eV/Ang:
  0 O     0.00000   -0.00087    2.33941
  1 Ti    0.00000   -0.00116   -3.83523
  2 Ti    0.00000   -0.00026    2.86864
  3 O    -2.46811    0.00021   -0.90888
  4 O     2.46811    0.00021   -0.90888
  5 O     0.00000   -0.00865    1.62238
  6 O     0.00000   -0.00312   -1.38229
  7 Ti    0.00000   -0.02160    1.85897
  8 Ti    0.00000   -0.00238   -1.64372
  9 O    -0.94609   -0.02644    0.25835
 10 O     0.94609   -0.02644    0.25835
 11 O     0.00000   -0.05317   -0.78852
 12 O    -0.00000    0.02842    0.00523
 13 Ti    0.00000   -0.00038    0.01793
 14 Ti   -0.00000    0.01686   -0.00566
 15 O     0.00400    0.00800    0.01555
 16 O    -0.00400    0.00800    0.01555
 17 O     0.00000   -0.02806   -0.05176
 18 O     0.00000   -0.00023    0.01399
 19 Ti   -0.00000    0.00225   -0.03358
 20 Ti    0.00000   -0.00595   -0.02037
 21 O    -0.01557    0.00510    0.00524
 22 O     0.01557    0.00510    0.00524
 23 O    -0.00000    0.01868    0.01345
 24 O     0.00000   -0.00169    2.33914
 25 Ti   -0.00000    0.00206   -3.83596
 26 Ti   -0.00000    0.00005    2.86945
 27 O    -2.46796   -0.00043   -0.90886
 28 O     2.46796   -0.00043   -0.90886
 29 O     0.00000   -0.00936    1.62007
 30 O     0.00000   -0.00752   -1.38416
 31 Ti   -0.00000    0.01246    1.85560
 32 Ti    0.00000   -0.00639   -1.63852
 33 O    -0.94595   -0.03291    0.25827
 34 O     0.94595   -0.03291    0.25827
 35 O     0.00000   -0.06086   -0.79185
 36 O     0.00000   -0.02820    0.01183
 37 Ti    0.00000   -0.00701   -0.00429
 38 Ti    0.00000   -0.02108    0.01067
 39 O     0.00816   -0.00124   -0.01270
 40 O    -0.00816   -0.00124   -0.01270
 41 O    -0.00000    0.02780    0.01957
 42 O    -0.00000    0.01134   -0.01498
 43 Ti   -0.00000    0.02562   -0.01948
 44 Ti    0.00000   -0.01644   -0.01648
 45 O     0.00520   -0.01160    0.02185
 46 O    -0.00520   -0.01160    0.02185
 47 O     0.00000   -0.01044    0.01934
 48 O     0.00000   -0.00102    2.33887
 49 Ti   -0.00000    0.00302   -3.83426
 50 Ti    0.00000   -0.00033    2.86955
 51 O    -2.46814   -0.00030   -0.90889
 52 O     2.46814   -0.00030   -0.90889
 53 O     0.00000   -0.00842    1.61487
 54 O     0.00000   -0.00133   -1.38494
 55 Ti   -0.00000    0.00627    1.86985
 56 Ti    0.00000   -0.01468   -1.65593
 57 O    -0.94766   -0.03395    0.25541
 58 O     0.94766   -0.03395    0.25541
 59 O     0.00000   -0.05986   -0.81388
 60 O    -0.00000    0.01233    0.01039
 61 Ti    0.00000   -0.01867   -0.00917
 62 Ti    0.00000   -0.00839    0.00145
 63 O     0.01276   -0.01893   -0.01035
 64 O    -0.01276   -0.01893   -0.01035
 65 O     0.00000   -0.00690    0.00591
 66 O     0.00000   -0.01547    0.01687
 67 Ti   -0.00000    0.01077   -0.03148
 68 Ti   -0.00000    0.02043    0.01811
 69 O     0.01504   -0.00806   -0.00990
 70 O    -0.01504   -0.00806   -0.00990
 71 O     0.00000   -0.01038    0.01105
 72 O    -0.00000    0.00826   -0.05841
 73 N     0.00000   -0.05780    0.04968
 74 O     0.00000   -0.04237   -0.08573
 75 N    -0.00000    0.08028    0.06898

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.446380   16.686989    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.050376   17.868498    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.450996   18.120820    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302811   -0.040624   17.984477    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254539   -0.040624   17.984477    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.428797   19.293921    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.457827   19.994438    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.146482   21.529791    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.403247   21.117418    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508207   -0.091426   21.469297    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049142   -0.091426   21.469297    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.390604   22.613570    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.430599   16.684913    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.933110   17.882454    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438303   18.127126    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302476    2.943199   17.989344    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254873    2.943199   17.989344    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.415376   19.289035    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.449589   20.002595    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.835208   21.516077    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.389453   21.117738    ( 0.0000,  0.0000,  0.0000)
  45 O      4.510871    2.896548   21.449474    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046478    2.896548   21.449474    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.368763   22.617122    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.409807   16.684052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.914028   17.873898    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419131   18.126500    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301086    5.928658   17.989583    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256263    5.928658   17.989583    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.396804   19.282999    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.433298   20.001810    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.819666   21.530291    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.368862   21.105468    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507958    5.878588   21.471230    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049391    5.878588   21.471230    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.355572   22.617534    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.589160   25.574272    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.867462   24.454618    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.224548   25.557067    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.927144   24.438195    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:52:11  -3.35   +inf  -622.395038    3      1      
iter:   2  08:54:45  -3.74  -3.27  -622.416121    3      1      
iter:   3  08:57:20  -4.42  -3.64  -622.413569    3      1      
iter:   4  08:59:55  -4.39  -3.73  -622.409360    3      1      
iter:   5  09:02:28  -4.73  -3.87  -622.414646    3      1      
iter:   6  09:05:03  -5.00  -3.99  -622.415101    2      1      
iter:   7  09:07:37  -4.97  -3.99  -622.412697    3      1      
iter:   8  09:10:10  -5.09  -4.25  -622.411776    2      1      
iter:   9  09:12:46  -5.39  -4.49  -622.412529    2      1      
iter:  10  09:15:20  -5.64  -4.67  -622.412147    2      1      
iter:  11  09:17:55  -5.68  -4.72  -622.412279    2      1      
iter:  12  09:20:29  -5.90  -4.82  -622.412301    2      1      
iter:  13  09:23:03  -6.08  -4.90  -622.412267    2      1      
iter:  14  09:25:38  -6.19  -4.93  -622.412263    1      1      
iter:  15  09:28:14  -6.27  -4.95  -622.412259    2      1      
iter:  16  09:30:49  -6.67  -4.95  -622.412264    2      1      
iter:  17  09:33:23  -6.91  -5.07  -622.412243    2      1      
iter:  18  09:35:58  -7.00  -5.18  -622.412243    2      1      
iter:  19  09:38:32  -6.68  -5.24  -622.412255    2      1      
iter:  20  09:41:07  -7.22  -5.22  -622.412262    2      1      
iter:  21  09:43:39  -7.51  -5.19  -622.412250    2      1      

Converged after 21 iterations.

Dipole moment: (-53.304748, -8.691099, 0.569313) |e|*Ang

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

Kinetic:       +670.565121
Potential:     -830.238400
External:        +0.000000
XC:            -494.856912
Entropy (-ST):   -0.191624
Local:          +32.213752
--------------------------
Free energy:   -622.508062
Extrapolated:  -622.412250

Fermi level: -5.45669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.41085    0.22221
  0   298     -5.63292    0.18967
  0   299     -5.25117    0.02523
  0   300     -5.20548    0.01667

  1   297     -6.43672    0.44442
  1   298     -5.63068    0.37807
  1   299     -5.25140    0.05056
  1   300     -4.98973    0.00413



Forces in eV/Ang:
  0 O     0.00000   -0.00132    2.33938
  1 Ti    0.00000   -0.00024   -3.83672
  2 Ti    0.00000   -0.00014    2.86865
  3 O    -2.46710    0.00014   -0.90850
  4 O     2.46710    0.00014   -0.90850
  5 O     0.00000   -0.00947    1.62389
  6 O     0.00000   -0.00390   -1.38062
  7 Ti    0.00000   -0.01820    1.85611
  8 Ti   -0.00000    0.00037   -1.64439
  9 O    -0.94708   -0.02918    0.25986
 10 O     0.94708   -0.02918    0.25986
 11 O     0.00000   -0.05799   -0.79040
 12 O    -0.00000    0.05489   -0.00113
 13 Ti   -0.00000    0.00589    0.02168
 14 Ti   -0.00000    0.03330   -0.01822
 15 O     0.00288    0.01735    0.01015
 16 O    -0.00288    0.01735    0.01015
 17 O     0.00000   -0.03030   -0.05395
 18 O    -0.00000    0.01689    0.02944
 19 Ti    0.00000   -0.01091   -0.09420
 20 Ti   -0.00000    0.00353   -0.02132
 21 O    -0.01292   -0.00346    0.00690
 22 O     0.01292   -0.00346    0.00690
 23 O    -0.00000    0.06938    0.03150
 24 O     0.00000   -0.00156    2.33879
 25 Ti   -0.00000    0.00344   -3.83578
 26 Ti   -0.00000    0.00004    2.86950
 27 O    -2.46714   -0.00049   -0.90859
 28 O     2.46714   -0.00049   -0.90859
 29 O     0.00000   -0.00909    1.61711
 30 O     0.00000   -0.00703   -1.38232
 31 Ti   -0.00000    0.01215    1.85579
 32 Ti    0.00000   -0.00729   -1.63603
 33 O    -0.94577   -0.03545    0.25835
 34 O     0.94577   -0.03545    0.25835
 35 O     0.00000   -0.05945   -0.79048
 36 O     0.00000   -0.03536    0.03901
 37 Ti   -0.00000    0.00016   -0.01141
 38 Ti    0.00000   -0.03834   -0.00620
 39 O     0.01211    0.01081   -0.00706
 40 O    -0.01211    0.01081   -0.00706
 41 O    -0.00000    0.02966    0.00711
 42 O    -0.00000    0.00639   -0.01165
 43 Ti   -0.00000    0.05021    0.00241
 44 Ti    0.00000   -0.03841   -0.02870
 45 O     0.02766   -0.02898    0.02771
 46 O    -0.02766   -0.02898    0.02771
 47 O     0.00000   -0.02896   -0.00647
 48 O     0.00000   -0.00077    2.33906
 49 Ti   -0.00000    0.00077   -3.83468
 50 Ti    0.00000   -0.00044    2.86962
 51 O    -2.46727   -0.00017   -0.90858
 52 O     2.46727   -0.00017   -0.90858
 53 O     0.00000   -0.00824    1.61938
 54 O     0.00000   -0.00120   -1.38318
 55 Ti   -0.00000    0.00324    1.86674
 56 Ti    0.00000   -0.01701   -1.66219
 57 O    -0.94715   -0.03029    0.25550
 58 O     0.94715   -0.03029    0.25550
 59 O     0.00000   -0.05848   -0.81305
 60 O    -0.00000    0.03146   -0.01297
 61 Ti    0.00000   -0.03761   -0.00852
 62 Ti    0.00000   -0.00857    0.01769
 63 O     0.03058   -0.04158   -0.01296
 64 O    -0.03058   -0.04158   -0.01296
 65 O     0.00000   -0.00781    0.01878
 66 O     0.00000   -0.02561    0.02277
 67 Ti   -0.00000    0.00503   -0.02571
 68 Ti   -0.00000    0.02118    0.01861
 69 O     0.01228    0.00485   -0.00759
 70 O    -0.01228    0.00485   -0.00759
 71 O     0.00000   -0.04580    0.03569
 72 O     0.00000   -0.08480    0.27760
 73 N    -0.00000    0.02568   -0.27868
 74 O     0.00000   -0.03221   -0.03683
 75 N    -0.00000    0.05166    0.01744

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.446342   16.687243    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.050613   17.869285    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.450714   18.120758    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303029   -0.040785   17.985302    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254321   -0.040785   17.985302    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.428379   19.292601    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.457371   19.994895    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.146069   21.529532    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.403271   21.116588    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507479   -0.091017   21.469383    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049871   -0.091017   21.469383    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.390587   22.613658    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.430200   16.684616    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.932721   17.882336    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438178   18.127442    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302458    2.942675   17.988720    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254892    2.942675   17.988720    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.415774   19.289639    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.449665   20.002832    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.835917   21.515477    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.389637   21.117959    ( 0.0000,  0.0000,  0.0000)
  45 O      4.510994    2.896987   21.449986    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046355    2.896987   21.449986    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.368903   22.617678    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.409589   16.685070    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.913357   17.873489    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418991   18.126221    ( 0.0000,  0.0000,  0.0000)
  63 O      1.300936    5.928579   17.989224    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256414    5.928579   17.989224    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.396334   19.283391    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.432937   20.001753    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.819989   21.529587    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.369269   21.105591    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508598    5.878414   21.470752    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048752    5.878414   21.470752    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.355957   22.617607    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.589682   25.574298    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.865459   24.452911    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.224067   25.556871    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.929278   24.435888    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:49:15  -3.80   +inf  -622.424011    3      1      
iter:   2  09:51:49  -4.52  -3.74  -622.418133    2      1      
iter:   3  09:54:23  -4.55  -3.92  -622.411307    3      1      
iter:   4  09:56:57  -4.93  -4.04  -622.418334    3      1      
iter:   5  09:59:30  -5.29  -3.98  -622.415330    3      1      
iter:   6  10:02:03  -5.17  -4.15  -622.412190    3      1      
iter:   7  10:04:36  -5.60  -4.41  -622.413303    2      1      
iter:   8  10:07:09  -5.60  -4.56  -622.411577    3      1      
iter:   9  10:09:42  -6.02  -4.51  -622.413245    3      1      
iter:  10  10:12:15  -6.58  -4.84  -622.412846    2      1      
iter:  11  10:14:48  -6.84  -4.97  -622.412872    2      1      
iter:  12  10:17:22  -6.96  -5.02  -622.412903    2      1      
iter:  13  10:19:55  -7.23  -5.20  -622.412820    2      1      
iter:  14  10:22:29  -7.48  -5.33  -622.412845    2      1      

Converged after 14 iterations.

Dipole moment: (-53.304937, -8.734135, 0.563938) |e|*Ang

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

Kinetic:       +670.151392
Potential:     -829.916361
External:        +0.000000
XC:            -494.764820
Entropy (-ST):   -0.191209
Local:          +32.212548
--------------------------
Free energy:   -622.508450
Extrapolated:  -622.412845

Fermi level: -5.46130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.41598    0.22221
  0   298     -5.63796    0.18978
  0   299     -5.25522    0.02510
  0   300     -5.21053    0.01674

  1   297     -6.44183    0.44442
  1   298     -5.63573    0.37833
  1   299     -5.25545    0.05031
  1   300     -4.99482    0.00415



Forces in eV/Ang:
  0 O     0.00000   -0.00149    2.33953
  1 Ti   -0.00000    0.00033   -3.83713
  2 Ti    0.00000   -0.00007    2.86730
  3 O    -2.46692    0.00010   -0.90849
  4 O     2.46692    0.00010   -0.90849
  5 O     0.00000   -0.00966    1.62429
  6 O     0.00000   -0.00436   -1.37995
  7 Ti    0.00000   -0.01758    1.85572
  8 Ti   -0.00000    0.00168   -1.64215
  9 O    -0.94775   -0.03043    0.26103
 10 O     0.94775   -0.03043    0.26103
 11 O     0.00000   -0.06082   -0.79011
 12 O    -0.00000    0.05407   -0.00912
 13 Ti   -0.00000    0.00612    0.02002
 14 Ti   -0.00000    0.03383   -0.01350
 15 O    -0.00427    0.01871    0.00290
 16 O     0.00427    0.01871    0.00290
 17 O     0.00000   -0.02584   -0.04181
 18 O    -0.00000    0.02071    0.01789
 19 Ti    0.00000   -0.01149   -0.08518
 20 Ti   -0.00000    0.01532   -0.00915
 21 O    -0.00034   -0.00591    0.00560
 22 O     0.00034   -0.00591    0.00560
 23 O    -0.00000    0.08089    0.01901
 24 O     0.00000   -0.00144    2.33894
 25 Ti   -0.00000    0.00352   -3.83556
 26 Ti    0.00000   -0.00003    2.86814
 27 O    -2.46704   -0.00051   -0.90858
 28 O     2.46704   -0.00051   -0.90858
 29 O     0.00000   -0.00901    1.61720
 30 O     0.00000   -0.00680   -1.38167
 31 Ti   -0.00000    0.01341    1.85679
 32 Ti    0.00000   -0.00893   -1.63865
 33 O    -0.94606   -0.03596    0.25819
 34 O     0.94606   -0.03596    0.25819
 35 O     0.00000   -0.05968   -0.79202
 36 O     0.00000   -0.03101    0.04499
 37 Ti   -0.00000    0.00253   -0.01273
 38 Ti    0.00000   -0.04079   -0.01007
 39 O     0.00853    0.01954    0.00208
 40 O    -0.00853    0.01954    0.00208
 41 O    -0.00000    0.02708   -0.01069
 42 O    -0.00000    0.00200   -0.01962
 43 Ti   -0.00000    0.04096    0.03500
 44 Ti    0.00000   -0.03333   -0.02026
 45 O     0.02336   -0.04064    0.02082
 46 O    -0.02336   -0.04064    0.02082
 47 O     0.00000   -0.02761   -0.02789
 48 O     0.00000   -0.00074    2.33934
 49 Ti   -0.00000    0.00014   -3.83501
 50 Ti    0.00000   -0.00045    2.86813
 51 O    -2.46710   -0.00011   -0.90856
 52 O     2.46710   -0.00011   -0.90856
 53 O     0.00000   -0.00829    1.62152
 54 O     0.00000   -0.00104   -1.38222
 55 Ti   -0.00000    0.00129    1.86698
 56 Ti    0.00000   -0.01670   -1.65960
 57 O    -0.94771   -0.02903    0.25620
 58 O     0.94771   -0.02903    0.25620
 59 O     0.00000   -0.05663   -0.81320
 60 O    -0.00000    0.03487   -0.03171
 61 Ti    0.00000   -0.03910   -0.00086
 62 Ti    0.00000   -0.00643    0.02257
 63 O     0.03277   -0.04780   -0.00984
 64 O    -0.03277   -0.04780   -0.00984
 65 O     0.00000   -0.00585    0.01622
 66 O     0.00000   -0.02311    0.01784
 67 Ti   -0.00000    0.00263    0.00241
 68 Ti   -0.00000    0.00211    0.02328
 69 O     0.00053    0.01226   -0.00483
 70 O    -0.00053    0.01226   -0.00483
 71 O     0.00000   -0.04940    0.02498
 72 O     0.00000   -0.05851    0.17056
 73 N    -0.00000    0.04371   -0.17427
 74 O     0.00000   -0.05567   -0.17236
 75 N    -0.00000    0.03343    0.15863

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.447781   16.687154    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.050557   17.870040    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.451429   18.120371    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302947   -0.040381   17.985778    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254402   -0.040381   17.985778    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.427263   19.290739    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.457609   19.995338    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.146064   21.527781    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.403346   21.115771    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507121   -0.091000   21.469551    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050228   -0.091000   21.469551    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.392215   22.613939    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.429181   16.685391    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.932523   17.882057    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437180   18.127403    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302736    2.942969   17.988455    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254613    2.942969   17.988455    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.416876   19.289814    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.449849   20.002242    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.837045   21.515809    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.388831   21.117488    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511380    2.896092   21.450691    ( 0.0000,  0.0000,  0.0000)
  46 O      2.045969    2.896092   21.450691    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.368386   22.617484    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.410298   16.684859    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.912389   17.873136    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418707   18.126503    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301584    5.927491   17.988770    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255766    5.927491   17.988770    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.396165   19.283872    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.432221   20.002248    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.820194   21.529143    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.369406   21.106274    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508938    5.878303   21.470276    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048411    5.878303   21.470276    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.355106   22.617968    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.589886   25.574297    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.864703   24.451306    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.222398   25.553104    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.931524   24.437685    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:44:45  -3.07   +inf  -622.397200    3      1      
iter:   2  10:47:19  -3.42  -3.23  -622.420948    3      1      
iter:   3  10:49:53  -4.02  -3.49  -622.416384    3      1      
iter:   4  10:52:27  -3.88  -3.59  -622.408338    3      1      
iter:   5  10:55:00  -4.13  -3.77  -622.415936    3      1      
iter:   6  10:57:34  -4.54  -3.93  -622.416674    2      1      
iter:   7  11:00:08  -4.52  -3.91  -622.413902    3      1      
iter:   8  11:02:41  -4.25  -4.12  -622.412216    3      1      
iter:   9  11:05:15  -4.64  -4.34  -622.413047    2      1      
iter:  10  11:07:49  -4.72  -4.45  -622.412650    2      1      
iter:  11  11:10:22  -4.87  -4.59  -622.412745    2      1      
iter:  12  11:12:56  -5.03  -4.64  -622.412833    2      1      
iter:  13  11:15:31  -5.10  -4.61  -622.412821    1      1      
iter:  14  11:18:05  -5.13  -4.62  -622.412824    1      1      
iter:  15  11:20:39  -5.06  -4.61  -622.412950    2      1      
iter:  16  11:23:13  -5.18  -4.54  -622.412939    2      1      
iter:  17  11:25:47  -5.34  -4.54  -622.412925    2      1      
iter:  18  11:28:21  -5.13  -4.53  -622.413004    2      1      
iter:  19  11:30:55  -5.00  -4.48  -622.413029    2      1      
iter:  20  11:33:30  -5.34  -4.44  -622.413043    2      1      
iter:  21  11:36:05  -5.86  -4.49  -622.412999    2      1      
iter:  22  11:38:39  -6.24  -4.54  -622.413020    2      1      
iter:  23  11:41:13  -6.50  -4.54  -622.412925    2      1      
iter:  24  11:43:44  -5.43  -4.61  -622.412797    2      1      
iter:  25  11:46:15  -6.21  -4.81  -622.412864    2      1      
iter:  26  11:48:45  -6.41  -4.88  -622.412813    2      1      
iter:  27  11:51:13  -6.00  -5.02  -622.412786    2      1      
iter:  28  11:53:42  -6.89  -5.10  -622.412812    2      1      
iter:  29  11:56:12  -6.80  -5.16  -622.412795    2      1      
iter:  30  11:58:42  -6.03  -5.24  -622.412801    2      1      
iter:  31  12:01:11  -6.89  -5.28  -622.412818    2      1      
iter:  32  12:03:42  -7.16  -5.52  -622.412805    2      1      
iter:  33  12:06:13  -7.31  -5.72  -622.412808    2      1      
iter:  34  12:08:42  -7.59  -5.85  -622.412816    1      1      

Converged after 34 iterations.

Dipole moment: (-53.305193, -8.797330, 0.576694) |e|*Ang

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

Kinetic:       +670.625970
Potential:     -830.286979
External:        +0.000000
XC:            -494.870585
Entropy (-ST):   -0.192224
Local:          +32.214889
--------------------------
Free energy:   -622.508928
Extrapolated:  -622.412816

Fermi level: -5.44542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.40422    0.22221
  0   298     -5.62186    0.18973
  0   299     -5.23815    0.02484
  0   300     -5.19818    0.01729

  1   297     -6.43012    0.44442
  1   298     -5.61966    0.37822
  1   299     -5.23838    0.04978
  1   300     -4.98290    0.00431



Forces in eV/Ang:
  0 O     0.00000   -0.00130    2.33895
  1 Ti   -0.00000    0.00028   -3.83702
  2 Ti    0.00000   -0.00009    2.86611
  3 O    -2.46619    0.00008   -0.90841
  4 O     2.46619    0.00008   -0.90841
  5 O     0.00000   -0.00919    1.62455
  6 O     0.00000   -0.00438   -1.37739
  7 Ti    0.00000   -0.01881    1.85195
  8 Ti   -0.00000    0.00072   -1.64219
  9 O    -0.94681   -0.02922    0.26132
 10 O     0.94681   -0.02922    0.26132
 11 O     0.00000   -0.06037   -0.78406
 12 O    -0.00000    0.02392   -0.00924
 13 Ti    0.00000   -0.00038    0.00792
 14 Ti   -0.00000    0.01685   -0.00940
 15 O    -0.01056    0.00962    0.00201
 16 O     0.01056    0.00962    0.00201
 17 O     0.00000   -0.01559   -0.01233
 18 O    -0.00000    0.01122    0.00459
 19 Ti   -0.00000    0.00319   -0.03586
 20 Ti   -0.00000    0.00890   -0.00680
 21 O     0.01099   -0.00304    0.00533
 22 O    -0.01099   -0.00304    0.00533
 23 O    -0.00000    0.04178    0.00009
 24 O     0.00000   -0.00142    2.33863
 25 Ti   -0.00000    0.00254   -3.83620
 26 Ti    0.00000   -0.00010    2.86700
 27 O    -2.46620   -0.00047   -0.90844
 28 O     2.46620   -0.00047   -0.90844
 29 O     0.00000   -0.00914    1.62062
 30 O     0.00000   -0.00686   -1.37946
 31 Ti   -0.00000    0.01580    1.85300
 32 Ti    0.00000   -0.00971   -1.64409
 33 O    -0.94557   -0.03437    0.25820
 34 O     0.94557   -0.03437    0.25820
 35 O     0.00000   -0.06090   -0.79298
 36 O     0.00000   -0.01211    0.02547
 37 Ti    0.00000   -0.00855   -0.01379
 38 Ti    0.00000   -0.02050   -0.01735
 39 O    -0.00059    0.01453    0.00727
 40 O     0.00059    0.01453    0.00727
 41 O    -0.00000    0.02026   -0.00493
 42 O     0.00000   -0.00334   -0.01164
 43 Ti   -0.00000    0.01163    0.03131
 44 Ti    0.00000   -0.01593   -0.01684
 45 O     0.00310   -0.03287    0.01172
 46 O    -0.00310   -0.03287    0.01172
 47 O     0.00000   -0.00773   -0.01720
 48 O     0.00000   -0.00094    2.33874
 49 Ti   -0.00000    0.00117   -3.83572
 50 Ti    0.00000   -0.00037    2.86677
 51 O    -2.46627   -0.00012   -0.90841
 52 O     2.46627   -0.00012   -0.90841
 53 O     0.00000   -0.00848    1.62145
 54 O     0.00000   -0.00095   -1.37955
 55 Ti   -0.00000    0.00001    1.86511
 56 Ti    0.00000   -0.01482   -1.65574
 57 O    -0.94825   -0.03108    0.25766
 58 O     0.94825   -0.03108    0.25766
 59 O     0.00000   -0.05666   -0.80638
 60 O    -0.00000    0.01870   -0.02295
 61 Ti    0.00000   -0.01404   -0.00503
 62 Ti    0.00000   -0.00743    0.00551
 63 O     0.01416   -0.03035   -0.00430
 64 O    -0.01416   -0.03035   -0.00430
 65 O     0.00000   -0.00287    0.01622
 66 O     0.00000   -0.01569    0.01253
 67 Ti   -0.00000    0.00612    0.01037
 68 Ti    0.00000   -0.00958    0.00615
 69 O    -0.00660    0.00516   -0.00016
 70 O     0.00660    0.00516   -0.00016
 71 O     0.00000   -0.02274    0.00255
 72 O     0.00000   -0.03475    0.09078
 73 N    -0.00000    0.01747   -0.09610
 74 O    -0.00000    0.08954    0.36118
 75 N     0.00000   -0.13099   -0.38623

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.449431   16.686963    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.050645   17.870566    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.452545   18.119811    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302660   -0.039909   17.986167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254689   -0.039909   17.986167    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.426342   19.289129    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.457660   19.995707    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.145962   21.525977    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.403668   21.114888    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507087   -0.090871   21.469605    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050263   -0.090871   21.469605    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393950   22.613893    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.427853   16.686300    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.932024   17.881522    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435912   18.127153    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302907    2.943228   17.988137    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254442    2.943228   17.988137    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.417764   19.289851    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.449917   20.001005    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.837974   21.516202    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.388116   21.116516    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511561    2.895089   21.451148    ( 0.0000,  0.0000,  0.0000)
  46 O      2.045788    2.895089   21.451148    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.367890   22.617150    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.411207   16.684355    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.911550   17.872824    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418257   18.126447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302347    5.925966   17.988359    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255002    5.925966   17.988359    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.395659   19.284236    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.431204   20.002921    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.820552   21.528750    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.369532   21.106981    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509084    5.878325   21.469805    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048265    5.878325   21.469805    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.354213   22.617990    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.589551   25.575404    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.864728   24.448004    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.222168   25.554853    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.931817   24.433359    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:14:16  -3.13   +inf  -622.457144    3      1      
iter:   2  12:16:49  -3.97  -3.31  -622.443961    3      1      
iter:   3  12:19:24  -3.29  -3.42  -622.402309    4      1      
iter:   4  12:21:58  -3.72  -3.21  -622.428624    4      1      
iter:   5  12:24:30  -4.30  -3.66  -622.430539    2      1      
iter:   6  12:27:03  -4.49  -3.67  -622.420510    3      1      
iter:   7  12:29:36  -4.48  -3.83  -622.412920    3      1      
iter:   8  12:32:09  -4.92  -4.02  -622.413557    2      1      
iter:   9  12:34:41  -5.43  -4.14  -622.413856    2      1      
iter:  10  12:37:15  -5.59  -4.22  -622.414412    2      1      
iter:  11  12:39:48  -5.93  -4.46  -622.414351    2      1      
iter:  12  12:42:22  -6.33  -4.58  -622.414233    2      1      
iter:  13  12:44:56  -6.28  -4.69  -622.414258    2      1      
iter:  14  12:47:29  -6.55  -4.89  -622.414258    2      1      
iter:  15  12:50:03  -6.86  -4.98  -622.414236    1      1      
iter:  16  12:52:38  -7.01  -5.03  -622.414214    2      1      
iter:  17  12:55:11  -7.17  -5.14  -622.414246    2      1      
iter:  18  12:57:41  -7.40  -5.39  -622.414255    2      1      

Converged after 18 iterations.

Dipole moment: (-53.305616, -8.889664, 0.550822) |e|*Ang

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

Kinetic:       +669.335576
Potential:     -829.279156
External:        +0.000000
XC:            -494.589124
Entropy (-ST):   -0.190224
Local:          +32.213561
--------------------------
Free energy:   -622.509367
Extrapolated:  -622.414255

Fermi level: -5.47449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.42805    0.22221
  0   298     -5.65185    0.18998
  0   299     -5.26794    0.02500
  0   300     -5.22315    0.01665

  1   297     -6.45386    0.44442
  1   298     -5.64965    0.37874
  1   299     -5.26817    0.05010
  1   300     -5.00725    0.00412



Forces in eV/Ang:
  0 O     0.00000   -0.00109    2.33973
  1 Ti   -0.00000    0.00009   -3.83733
  2 Ti    0.00000   -0.00015    2.86648
  3 O    -2.46745    0.00004   -0.90867
  4 O     2.46745    0.00004   -0.90867
  5 O     0.00000   -0.00874    1.62296
  6 O     0.00000   -0.00470   -1.37931
  7 Ti    0.00000   -0.01896    1.85273
  8 Ti   -0.00000    0.00012   -1.63938
  9 O    -0.94551   -0.02780    0.26036
 10 O     0.94551   -0.02780    0.26036
 11 O     0.00000   -0.05989   -0.78492
 12 O     0.00000   -0.01059   -0.01326
 13 Ti    0.00000   -0.00652    0.00686
 14 Ti    0.00000   -0.00824    0.00968
 15 O    -0.00935   -0.00260   -0.00171
 16 O     0.00935   -0.00260   -0.00171
 17 O     0.00000   -0.00704    0.00091
 18 O    -0.00000    0.00286   -0.01852
 19 Ti   -0.00000    0.01351    0.01515
 20 Ti    0.00000   -0.00110    0.00678
 21 O     0.01461   -0.00208    0.00201
 22 O    -0.01461   -0.00208    0.00201
 23 O    -0.00000    0.00374   -0.01804
 24 O     0.00000   -0.00141    2.33966
 25 Ti   -0.00000    0.00155   -3.83736
 26 Ti    0.00000   -0.00015    2.86740
 27 O    -2.46736   -0.00044   -0.90866
 28 O     2.46736   -0.00044   -0.90866
 29 O     0.00000   -0.00933    1.62218
 30 O     0.00000   -0.00670   -1.38184
 31 Ti   -0.00000    0.01854    1.85450
 32 Ti    0.00000   -0.01083   -1.64379
 33 O    -0.94500   -0.03295    0.25680
 34 O     0.94500   -0.03295    0.25680
 35 O     0.00000   -0.06207   -0.80200
 36 O    -0.00000    0.01287   -0.00188
 37 Ti    0.00000   -0.01243   -0.00402
 38 Ti   -0.00000    0.00415   -0.00991
 39 O    -0.00537    0.00745    0.00933
 40 O     0.00537    0.00745    0.00933
 41 O    -0.00000    0.01411   -0.01219
 42 O     0.00000   -0.01357   -0.00946
 43 Ti    0.00000   -0.00772    0.03298
 44 Ti   -0.00000    0.00147    0.01162
 45 O    -0.01350   -0.02373   -0.00063
 46 O     0.01350   -0.02373   -0.00063
 47 O    -0.00000    0.01079   -0.02103
 48 O     0.00000   -0.00114    2.33949
 49 Ti   -0.00000    0.00234   -3.83688
 50 Ti    0.00000   -0.00029    2.86692
 51 O    -2.46743   -0.00010   -0.90861
 52 O     2.46743   -0.00010   -0.90861
 53 O     0.00000   -0.00863    1.61913
 54 O     0.00000   -0.00079   -1.38112
 55 Ti    0.00000   -0.00273    1.86795
 56 Ti    0.00000   -0.01307   -1.64835
 57 O    -0.94868   -0.03315    0.25807
 58 O     0.94868   -0.03315    0.25807
 59 O     0.00000   -0.05717   -0.80398
 60 O     0.00000   -0.00067   -0.01549
 61 Ti   -0.00000    0.00502   -0.00114
 62 Ti    0.00000   -0.00561    0.00679
 63 O    -0.00454   -0.00612   -0.00325
 64 O     0.00454   -0.00612   -0.00325
 65 O    -0.00000    0.00254    0.00464
 66 O     0.00000   -0.00837   -0.01235
 67 Ti   -0.00000    0.00614    0.02599
 68 Ti    0.00000   -0.02033    0.00177
 69 O    -0.01228   -0.00180   -0.00135
 70 O     0.01228   -0.00180   -0.00135
 71 O    -0.00000    0.00467   -0.02128
 72 O    -0.00000    0.06557   -0.32106
 73 N     0.00000   -0.06959    0.33124
 74 O     0.00000   -0.02764   -0.16341
 75 N     0.00000   -0.02423    0.17332

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.449672   16.686844    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.050940   17.870718    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.452889   18.119846    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302440   -0.039867   17.986320    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254910   -0.039867   17.986320    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.426366   19.288994    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.457477   19.995659    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.145692   21.525935    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.403886   21.114754    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507345   -0.090679   21.469541    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050004   -0.090679   21.469541    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.394191   22.613583    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.427456   16.686421    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.931476   17.881243    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435550   18.127140    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302812    2.943168   17.988058    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254537    2.943168   17.988058    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.417878   19.289860    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.449839   20.000364    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.838014   21.516505    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.388207   21.116259    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511292    2.894793   21.451170    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046057    2.894793   21.451170    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.367986   22.617096    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.411419   16.684177    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.911480   17.872811    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.417963   18.126274    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302443    5.925377   17.988299    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254906    5.925377   17.988299    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.395242   19.284230    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.430776   20.003085    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.820850   21.528939    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.369488   21.107217    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508951    5.878422   21.469689    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048398    5.878422   21.469689    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.354290   22.617593    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.590309   25.573512    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.864650   24.448467    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.221608   25.553084    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.931770   24.433030    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:03:46  -3.89   +inf  -622.397251    3      1      
iter:   2  13:06:21  -4.12  -3.32  -622.417371    3      1      
iter:   3  13:08:55  -4.94  -3.83  -622.415280    3      1      
iter:   4  13:11:29  -4.86  -3.96  -622.412832    3      1      
iter:   5  13:14:03  -5.09  -4.14  -622.416509    3      1      
iter:   6  13:16:36  -5.36  -4.23  -622.416592    2      1      
iter:   7  13:19:10  -5.49  -4.27  -622.414654    3      1      
iter:   8  13:21:43  -5.82  -4.55  -622.414469    2      1      
iter:   9  13:24:16  -6.06  -4.82  -622.414858    2      1      
iter:  10  13:26:50  -6.47  -4.90  -622.414752    2      1      
iter:  11  13:29:23  -6.66  -4.96  -622.414741    2      1      
iter:  12  13:31:56  -6.88  -5.07  -622.414715    2      1      
iter:  13  13:34:30  -7.16  -5.16  -622.414704    1      1      
iter:  14  13:37:04  -7.44  -5.21  -622.414691    2      1      

Converged after 14 iterations.

Dipole moment: (-53.305414, -8.926755, 0.561280) |e|*Ang

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

Kinetic:       +669.869964
Potential:     -829.699712
External:        +0.000000
XC:            -494.709433
Entropy (-ST):   -0.190775
Local:          +32.219878
--------------------------
Free energy:   -622.510078
Extrapolated:  -622.414691

Fermi level: -5.46274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.41843    0.22221
  0   298     -5.63998    0.18995
  0   299     -5.25559    0.02487
  0   300     -5.21308    0.01691

  1   297     -6.44426    0.44442
  1   298     -5.63779    0.37868
  1   299     -5.25583    0.04984
  1   300     -4.99741    0.00420



Forces in eV/Ang:
  0 O     0.00000   -0.00109    2.33910
  1 Ti   -0.00000    0.00012   -3.83734
  2 Ti    0.00000   -0.00012    2.86585
  3 O    -2.46730    0.00002   -0.90858
  4 O     2.46730    0.00002   -0.90858
  5 O     0.00000   -0.00873    1.62290
  6 O     0.00000   -0.00499   -1.37854
  7 Ti    0.00000   -0.01777    1.85083
  8 Ti   -0.00000    0.00030   -1.64223
  9 O    -0.94545   -0.02764    0.26066
 10 O     0.94545   -0.02764    0.26066
 11 O     0.00000   -0.06042   -0.78457
 12 O     0.00000   -0.01960   -0.01093
 13 Ti    0.00000   -0.00506    0.00441
 14 Ti    0.00000   -0.01637    0.00645
 15 O    -0.00318   -0.00647   -0.00241
 16 O     0.00318   -0.00647   -0.00241
 17 O     0.00000   -0.00752    0.00201
 18 O    -0.00000    0.00488   -0.01129
 19 Ti   -0.00000    0.01041    0.00277
 20 Ti    0.00000   -0.00691    0.00523
 21 O     0.01064   -0.00580    0.00445
 22 O    -0.01064   -0.00580    0.00445
 23 O     0.00000    0.00081   -0.00344
 24 O     0.00000   -0.00141    2.33904
 25 Ti   -0.00000    0.00152   -3.83740
 26 Ti    0.00000   -0.00018    2.86678
 27 O    -2.46719   -0.00044   -0.90857
 28 O     2.46719   -0.00044   -0.90857
 29 O     0.00000   -0.00939    1.62229
 30 O     0.00000   -0.00648   -1.38116
 31 Ti   -0.00000    0.01909    1.85327
 32 Ti    0.00000   -0.01119   -1.64410
 33 O    -0.94504   -0.03303    0.25654
 34 O     0.94504   -0.03303    0.25654
 35 O     0.00000   -0.06210   -0.80387
 36 O    -0.00000    0.02010   -0.00335
 37 Ti    0.00000   -0.00544   -0.00455
 38 Ti   -0.00000    0.00944   -0.01505
 39 O    -0.00237    0.00490    0.01012
 40 O     0.00237    0.00490    0.01012
 41 O    -0.00000    0.01289   -0.00889
 42 O     0.00000   -0.01776    0.00457
 43 Ti    0.00000   -0.00245    0.01858
 44 Ti    0.00000   -0.00147    0.01116
 45 O    -0.00678   -0.01952    0.00159
 46 O     0.00678   -0.01952    0.00159
 47 O    -0.00000    0.00897   -0.01571
 48 O     0.00000   -0.00115    2.33886
 49 Ti   -0.00000    0.00234   -3.83693
 50 Ti    0.00000   -0.00028    2.86617
 51 O    -2.46727   -0.00008   -0.90852
 52 O     2.46727   -0.00008   -0.90852
 53 O     0.00000   -0.00861    1.61897
 54 O     0.00000   -0.00074   -1.38013
 55 Ti    0.00000   -0.00456    1.86626
 56 Ti    0.00000   -0.01290   -1.65056
 57 O    -0.94890   -0.03315    0.25860
 58 O     0.94890   -0.03315    0.25860
 59 O     0.00000   -0.05762   -0.80052
 60 O     0.00000   -0.00447   -0.01090
 61 Ti   -0.00000    0.00028   -0.00555
 62 Ti    0.00000   -0.00264    0.00623
 63 O    -0.00607    0.00233   -0.00367
 64 O     0.00607    0.00233   -0.00367
 65 O    -0.00000    0.00530    0.00810
 66 O     0.00000   -0.00726   -0.01538
 67 Ti   -0.00000    0.00387    0.01356
 68 Ti    0.00000   -0.01438   -0.00534
 69 O    -0.00871   -0.00251    0.00254
 70 O     0.00871   -0.00251    0.00254
 71 O    -0.00000    0.00352   -0.00879
 72 O    -0.00000    0.01169   -0.09882
 73 N     0.00000   -0.02019    0.10604
 74 O    -0.00000    0.00810   -0.01887
 75 N     0.00000   -0.05949    0.02981

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.449603   16.686368    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.051605   17.871070    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453154   18.119825    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302129   -0.040003   17.986534    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255221   -0.040003   17.986534    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.426382   19.288627    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.457086   19.995491    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.145101   21.525254    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.404293   21.114497    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507903   -0.090449   21.469372    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049446   -0.090449   21.469372    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.394865   22.613076    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.427098   16.686607    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.930453   17.880507    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435014   18.126636    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302558    2.942932   17.987914    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254791    2.942932   17.987914    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.418053   19.289462    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.449085   19.999250    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.838264   21.517118    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.388331   21.115859    ( 0.0000,  0.0000,  0.0000)
  45 O      4.510934    2.894046   21.451019    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046415    2.894046   21.451019    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.368185   22.616431    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.411705   16.683612    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.911008   17.872656    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.417435   18.125965    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302584    5.924245   17.988049    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254766    5.924245   17.988049    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.394291   19.284345    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.429629   20.002855    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.821471   21.529262    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.369306   21.107358    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508640    5.878721   21.469424    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048710    5.878721   21.469424    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.354296   22.616889    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.591665   25.571266    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.865332   24.446385    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.220504   25.549121    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.930841   24.431828    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:53:48  -3.56   +inf  -622.399284    3      1      
iter:   2  13:56:22  -3.99  -3.39  -622.416061    3      1      
iter:   3  13:58:55  -4.65  -3.80  -622.414844    2      1      
iter:   4  14:01:28  -4.54  -3.89  -622.413275    3      1      
iter:   5  14:04:01  -5.18  -4.06  -622.415388    3      1      
iter:   6  14:06:34  -5.30  -4.21  -622.415498    2      1      
iter:   7  14:09:06  -5.08  -4.25  -622.414320    2      1      
iter:   8  14:11:39  -5.68  -4.44  -622.414209    2      1      
iter:   9  14:14:11  -5.88  -4.73  -622.414284    2      1      
iter:  10  14:16:44  -5.68  -4.80  -622.414438    2      1      
iter:  11  14:19:16  -6.01  -4.93  -622.414435    2      1      
iter:  12  14:21:49  -6.18  -4.96  -622.414403    2      1      
iter:  13  14:24:21  -6.31  -5.05  -622.414394    2      1      
iter:  14  14:26:53  -6.73  -5.10  -622.414415    2      1      
iter:  15  14:29:26  -7.13  -5.21  -622.414409    2      1      
iter:  16  14:32:00  -6.87  -5.37  -622.414422    2      1      
iter:  17  14:34:33  -7.14  -5.46  -622.414411    2      1      
iter:  18  14:37:05  -7.56  -5.53  -622.414397    2      1      

Converged after 18 iterations.

Dipole moment: (-53.305165, -8.929075, 0.568137) |e|*Ang

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

Kinetic:       +670.386285
Potential:     -830.102894
External:        +0.000000
XC:            -494.819233
Entropy (-ST):   -0.190732
Local:          +32.216811
--------------------------
Free energy:   -622.509763
Extrapolated:  -622.414397

Fermi level: -5.45552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.41206    0.22221
  0   298     -5.63300    0.19001
  0   299     -5.24780    0.02474
  0   300     -5.20651    0.01701

  1   297     -6.43791    0.44442
  1   298     -5.63081    0.37880
  1   299     -5.24804    0.04958
  1   300     -4.99089    0.00422



Forces in eV/Ang:
  0 O     0.00000   -0.00100    2.33908
  1 Ti    0.00000   -0.00001   -3.83600
  2 Ti    0.00000   -0.00016    2.86659
  3 O    -2.46683   -0.00000   -0.90845
  4 O     2.46683   -0.00000   -0.90845
  5 O     0.00000   -0.00866    1.62243
  6 O     0.00000   -0.00506   -1.37799
  7 Ti    0.00000   -0.01629    1.85033
  8 Ti    0.00000   -0.00063   -1.64443
  9 O    -0.94464   -0.02743    0.26009
 10 O     0.94464   -0.02743    0.26009
 11 O     0.00000   -0.06091   -0.78542
 12 O     0.00000   -0.02722   -0.00436
 13 Ti    0.00000   -0.00433   -0.00023
 14 Ti    0.00000   -0.02266    0.00429
 15 O     0.00601   -0.01130   -0.00413
 16 O    -0.00601   -0.01130   -0.00413
 17 O     0.00000   -0.00768    0.00036
 18 O    -0.00000    0.00429   -0.00173
 19 Ti   -0.00000    0.00721   -0.00565
 20 Ti    0.00000   -0.01913    0.00503
 21 O     0.00323   -0.01109    0.00363
 22 O    -0.00323   -0.01109    0.00363
 23 O     0.00000   -0.01117    0.00899
 24 O     0.00000   -0.00144    2.33912
 25 Ti   -0.00000    0.00119   -3.83649
 26 Ti    0.00000   -0.00020    2.86746
 27 O    -2.46669   -0.00041   -0.90840
 28 O     2.46669   -0.00041   -0.90840
 29 O     0.00000   -0.00949    1.62304
 30 O     0.00000   -0.00630   -1.38065
 31 Ti   -0.00000    0.01887    1.85340
 32 Ti    0.00000   -0.01118   -1.64436
 33 O    -0.94504   -0.03270    0.25671
 34 O     0.94504   -0.03270    0.25671
 35 O     0.00000   -0.06291   -0.80696
 36 O    -0.00000    0.02268   -0.01037
 37 Ti   -0.00000    0.00164   -0.00356
 38 Ti   -0.00000    0.01461   -0.01370
 39 O     0.00630    0.00056    0.00827
 40 O    -0.00630    0.00056    0.00827
 41 O    -0.00000    0.00986    0.00238
 42 O     0.00000   -0.02022    0.01717
 43 Ti    0.00000    0.00040   -0.01121
 44 Ti    0.00000   -0.00629    0.00167
 45 O    -0.00028   -0.00750    0.00334
 46 O     0.00028   -0.00750    0.00334
 47 O    -0.00000    0.00704   -0.00093
 48 O     0.00000   -0.00124    2.33882
 49 Ti   -0.00000    0.00285   -3.83592
 50 Ti    0.00000   -0.00025    2.86682
 51 O    -2.46678   -0.00009   -0.90837
 52 O     2.46678   -0.00009   -0.90837
 53 O     0.00000   -0.00870    1.61807
 54 O     0.00000   -0.00094   -1.37938
 55 Ti    0.00000   -0.00597    1.86556
 56 Ti    0.00000   -0.01183   -1.65017
 57 O    -0.94862   -0.03398    0.25892
 58 O     0.94862   -0.03398    0.25892
 59 O     0.00000   -0.05874   -0.79789
 60 O     0.00000   -0.01016   -0.00061
 61 Ti    0.00000   -0.00273   -0.00906
 62 Ti    0.00000    0.00004    0.00300
 63 O    -0.00827    0.01747   -0.00486
 64 O     0.00827    0.01747   -0.00486
 65 O    -0.00000    0.01016    0.00557
 66 O     0.00000   -0.00792   -0.01807
 67 Ti   -0.00000    0.00501   -0.01297
 68 Ti    0.00000   -0.00148   -0.01009
 69 O    -0.00204   -0.00852    0.00649
 70 O     0.00204   -0.00852    0.00649
 71 O    -0.00000    0.00492   -0.00084
 72 O     0.00000   -0.00900   -0.04473
 73 N     0.00000   -0.01695    0.08468
 74 O    -0.00000    0.06288    0.21668
 75 N     0.00000   -0.09010   -0.19696

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.449540   16.685746    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.052684   17.871896    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453505   18.120054    ( 0.0000,  0.0000,  0.0000)
  15 O      1.301627   -0.040182   17.987069    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255722   -0.040182   17.987069    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.426273   19.288005    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.456688   19.995413    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.144081   21.524375    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.404852   21.114190    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508738   -0.090077   21.469301    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048612   -0.090077   21.469301    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.395959   22.612549    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.426538   16.686986    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.928778   17.879424    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.434164   18.126124    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302231    2.942696   17.987862    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255119    2.942696   17.987862    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.418695   19.289240    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448202   19.997921    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.838781   21.518350    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.388499   21.115480    ( 0.0000,  0.0000,  0.0000)
  45 O      4.510342    2.892732   21.451275    ( 0.0000,  0.0000,  0.0000)
  46 O      2.047007    2.892732   21.451275    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.368565   22.615802    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.412161   16.682913    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.910195   17.872396    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.416562   18.125724    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302770    5.922519   17.987693    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254580    5.922519   17.987693    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.392981   19.284736    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.428030   20.002751    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.822504   21.529943    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.369016   21.107772    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508197    5.879139   21.469145    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049152    5.879139   21.469145    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.354427   22.615974    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.593808   25.568315    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.865965   24.443512    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.218881   25.543468    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.929167   24.429277    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:04:43  -3.28   +inf  -622.395907    3      1      
iter:   2  15:07:17  -3.76  -3.29  -622.416419    3      1      
iter:   3  15:09:51  -4.46  -3.67  -622.414131    3      1      
iter:   4  15:12:25  -4.31  -3.77  -622.410453    3      1      
iter:   5  15:14:57  -4.84  -3.90  -622.414702    3      1      
iter:   6  15:17:30  -5.05  -4.07  -622.414885    2      1      
iter:   7  15:20:03  -4.93  -4.10  -622.412734    3      1      
iter:   8  15:22:36  -5.39  -4.31  -622.412322    2      1      
iter:   9  15:25:09  -5.64  -4.61  -622.412817    2      1      
iter:  10  15:27:42  -5.67  -4.68  -622.412811    2      1      
iter:  11  15:30:16  -5.87  -4.84  -622.412869    2      1      
iter:  12  15:32:50  -6.07  -4.89  -622.412840    2      1      
iter:  13  15:35:23  -6.24  -4.95  -622.412824    2      1      
iter:  14  15:37:57  -6.52  -5.00  -622.412868    2      1      
iter:  15  15:40:31  -6.91  -5.16  -622.412829    2      1      
iter:  16  15:43:05  -7.15  -5.29  -622.412820    2      1      
iter:  17  15:45:40  -7.24  -5.36  -622.412822    2      1      
iter:  18  15:48:15  -7.64  -5.46  -622.412827    2      1      

Converged after 18 iterations.

Dipole moment: (-53.304811, -8.945455, 0.576094) |e|*Ang

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

Kinetic:       +670.965592
Potential:     -830.554726
External:        +0.000000
XC:            -494.946096
Entropy (-ST):   -0.190411
Local:          +32.217608
--------------------------
Free energy:   -622.508033
Extrapolated:  -622.412827

Fermi level: -5.44779

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.40473    0.22221
  0   298     -5.62575    0.19014
  0   299     -5.23926    0.02456
  0   300     -5.19901    0.01705

  1   297     -6.43059    0.44442
  1   298     -5.62356    0.37907
  1   299     -5.23950    0.04923
  1   300     -4.98345    0.00424



Forces in eV/Ang:
  0 O     0.00000   -0.00087    2.33878
  1 Ti    0.00000   -0.00015   -3.83491
  2 Ti    0.00000   -0.00023    2.86711
  3 O    -2.46677   -0.00003   -0.90853
  4 O     2.46677   -0.00003   -0.90853
  5 O     0.00000   -0.00855    1.62128
  6 O     0.00000   -0.00521   -1.37827
  7 Ti    0.00000   -0.01414    1.85008
  8 Ti    0.00000   -0.00240   -1.64818
  9 O    -0.94371   -0.02706    0.25916
 10 O     0.94371   -0.02706    0.25916
 11 O     0.00000   -0.06163   -0.78692
 12 O     0.00000   -0.03895    0.00522
 13 Ti    0.00000   -0.00262   -0.00744
 14 Ti    0.00000   -0.03271    0.00210
 15 O     0.02010   -0.01843   -0.00753
 16 O    -0.02010   -0.01843   -0.00753
 17 O     0.00000   -0.00658    0.00027
 18 O    -0.00000    0.00331    0.01187
 19 Ti   -0.00000    0.00173   -0.01575
 20 Ti    0.00000   -0.03840    0.00636
 21 O    -0.00864   -0.01875    0.00256
 22 O     0.00864   -0.01875    0.00256
 23 O     0.00000   -0.03082    0.02861
 24 O     0.00000   -0.00147    2.33896
 25 Ti   -0.00000    0.00066   -3.83606
 26 Ti    0.00000   -0.00022    2.86789
 27 O    -2.46656   -0.00037   -0.90844
 28 O     2.46656   -0.00037   -0.90844
 29 O     0.00000   -0.00963    1.62379
 30 O     0.00000   -0.00599   -1.38093
 31 Ti   -0.00000    0.01855    1.85393
 32 Ti    0.00000   -0.01116   -1.64551
 33 O    -0.94527   -0.03208    0.25676
 34 O     0.94527   -0.03208    0.25676
 35 O     0.00000   -0.06412   -0.81280
 36 O    -0.00000    0.02610   -0.02150
 37 Ti   -0.00000    0.01273   -0.00057
 38 Ti   -0.00000    0.02305   -0.01115
 39 O     0.01950   -0.00657    0.00563
 40 O    -0.01950   -0.00657    0.00563
 41 O    -0.00000    0.00331    0.01720
 42 O     0.00000   -0.02175    0.03789
 43 Ti   -0.00000    0.00539   -0.05521
 44 Ti    0.00000   -0.01347   -0.00832
 45 O     0.01069    0.01387    0.00386
 46 O    -0.01069    0.01387    0.00386
 47 O    -0.00000    0.00450    0.01955
 48 O     0.00000   -0.00138    2.33847
 49 Ti   -0.00000    0.00356   -3.83539
 50 Ti    0.00000   -0.00020    2.86719
 51 O    -2.46667   -0.00010   -0.90842
 52 O     2.46667   -0.00010   -0.90842
 53 O     0.00000   -0.00885    1.61640
 54 O     0.00000   -0.00122   -1.37926
 55 Ti    0.00000   -0.00806    1.86492
 56 Ti    0.00000   -0.01004   -1.64984
 57 O    -0.94854   -0.03520    0.25930
 58 O     0.94854   -0.03520    0.25930
 59 O     0.00000   -0.06022   -0.79423
 60 O     0.00000   -0.01902    0.01465
 61 Ti    0.00000   -0.00542   -0.01377
 62 Ti   -0.00000    0.00437   -0.00055
 63 O    -0.01078    0.04207   -0.00627
 64 O     0.01078    0.04207   -0.00627
 65 O    -0.00000    0.01793    0.00081
 66 O     0.00000   -0.00760   -0.02087
 67 Ti   -0.00000    0.00358   -0.05065
 68 Ti   -0.00000    0.01924   -0.01628
 69 O     0.00796   -0.01695    0.01358
 70 O    -0.00796   -0.01695    0.01358
 71 O    -0.00000    0.00822    0.01191
 72 O     0.00000   -0.03468    0.01872
 73 N     0.00000   -0.00214    0.04887
 74 O    -0.00000    0.12180    0.49160
 75 N     0.00000   -0.12795   -0.46634

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.448992   16.685699    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.052545   17.871987    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.452835   18.120210    ( 0.0000,  0.0000,  0.0000)
  15 O      1.301804   -0.040350   17.986974    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255546   -0.040350   17.986974    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.425867   19.287924    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.457044   19.995358    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.144086   21.524376    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.404280   21.114361    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508635   -0.090450   21.469491    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048714   -0.090450   21.469491    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.395752   22.612932    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.427221   16.686817    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.929114   17.879582    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.434633   18.125937    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302424    2.942918   17.988193    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254926    2.942918   17.988193    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.419146   19.289327    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448016   19.998803    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.838846   21.518335    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.388210   21.115892    ( 0.0000,  0.0000,  0.0000)
  45 O      4.510492    2.892489   21.451518    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046858    2.892489   21.451518    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.368629   22.615783    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.411884   16.682953    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.910144   17.872197    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.416721   18.126105    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302577    5.923172   17.987613    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254772    5.923172   17.987613    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.393616   19.284978    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.428240   20.002410    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.822371   21.529838    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.368800   21.107531    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508232    5.878840   21.469297    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049118    5.878840   21.469297    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.354449   22.616225    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.594055   25.567425    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.865527   24.445347    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.219498   25.545850    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.928014   24.427652    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:26:56  -3.18   +inf  -622.426121    3      1      
iter:   2  16:29:30  -3.81  -3.62  -622.420342    3      1      
iter:   3  16:32:04  -4.19  -3.72  -622.410905    3      1      
iter:   4  16:34:38  -4.49  -3.88  -622.418443    3      1      
iter:   5  16:37:11  -4.47  -3.98  -622.417341    2      1      
iter:   6  16:39:45  -4.56  -4.04  -622.412266    3      1      
iter:   7  16:42:17  -4.38  -4.12  -622.414897    3      1      
iter:   8  16:44:51  -4.39  -4.42  -622.414194    2      1      
iter:   9  16:47:25  -4.66  -4.55  -622.414426    2      1      
iter:  10  16:49:58  -4.83  -4.79  -622.414280    2      1      
iter:  11  16:52:31  -4.96  -4.86  -622.414327    2      1      
iter:  12  16:55:05  -4.87  -4.83  -622.414261    2      1      
iter:  13  16:57:39  -5.00  -4.73  -622.414315    2      1      
iter:  14  17:00:12  -4.98  -4.72  -622.414273    2      1      
iter:  15  17:02:46  -5.06  -4.65  -622.414273    2      1      
iter:  16  17:05:20  -5.06  -4.64  -622.414302    2      1      
iter:  17  17:07:53  -5.27  -4.59  -622.414304    1      1      
iter:  18  17:10:23  -5.45  -4.58  -622.414329    2      1      
iter:  19  17:12:53  -5.55  -4.59  -622.414342    2      1      
iter:  20  17:15:23  -5.38  -4.59  -622.414319    2      1      
iter:  21  17:17:53  -5.75  -4.55  -622.414419    2      1      
iter:  22  17:20:24  -5.36  -4.57  -622.414417    2      1      
iter:  23  17:22:54  -5.86  -4.51  -622.414424    2      1      
iter:  24  17:25:25  -6.38  -4.56  -622.414404    2      1      
iter:  25  17:27:56  -6.05  -4.60  -622.414393    2      1      
iter:  26  17:30:26  -5.80  -4.52  -622.414493    2      1      
iter:  27  17:32:57  -5.28  -4.55  -622.414266    2      1      
iter:  28  17:35:28  -5.75  -4.58  -622.414268    2      1      
iter:  29  17:37:58  -6.11  -4.60  -622.414304    2      1      
iter:  30  17:40:28  -6.16  -4.74  -622.414285    2      1      
iter:  31  17:42:59  -6.07  -4.69  -622.414302    2      1      
iter:  32  17:45:29  -6.15  -4.69  -622.414305    2      1      
iter:  33  17:47:59  -6.27  -4.69  -622.414325    2      1      
iter:  34  17:50:29  -6.14  -4.73  -622.414333    2      1      
iter:  35  17:52:59  -6.07  -4.65  -622.414299    2      1      
iter:  36  17:55:30  -5.62  -4.73  -622.414308    1      1      
iter:  37  17:58:00  -6.36  -4.74  -622.414346    2      1      
iter:  38  18:00:31  -5.72  -4.96  -622.414350    2      1      
iter:  39  18:03:01  -6.41  -5.04  -622.414300    2      1      
iter:  40  18:05:32  -6.58  -5.10  -622.414314    2      1      
iter:  41  18:08:02  -6.46  -5.16  -622.414347    1      1      
iter:  42  18:10:33  -6.79  -5.37  -622.414339    1      1      
iter:  43  18:13:03  -7.46  -5.42  -622.414334    2      1      

Converged after 43 iterations.

Dipole moment: (-53.304955, -8.879255, 0.571931) |e|*Ang

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

Kinetic:       +670.707912
Potential:     -830.350744
External:        +0.000000
XC:            -494.892712
Entropy (-ST):   -0.190161
Local:          +32.216291
--------------------------
Free energy:   -622.509415
Extrapolated:  -622.414334

Fermi level: -5.45269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.40858    0.22221
  0   298     -5.63073    0.19017
  0   299     -5.24437    0.02461
  0   300     -5.20315    0.01693

  1   297     -6.43443    0.44442
  1   298     -5.62853    0.37911
  1   299     -5.24461    0.04932
  1   300     -4.98748    0.00420



Forces in eV/Ang:
  0 O     0.00000   -0.00082    2.33871
  1 Ti    0.00000   -0.00024   -3.83475
  2 Ti    0.00000   -0.00031    2.86732
  3 O    -2.46710    0.00001   -0.90865
  4 O     2.46710    0.00001   -0.90865
  5 O     0.00000   -0.00851    1.62088
  6 O     0.00000   -0.00456   -1.37897
  7 Ti    0.00000   -0.01629    1.85180
  8 Ti    0.00000   -0.00405   -1.64678
  9 O    -0.94377   -0.02715    0.25865
 10 O     0.94377   -0.02715    0.25865
 11 O     0.00000   -0.06076   -0.78606
 12 O     0.00000   -0.02558    0.00761
 13 Ti    0.00000   -0.00403   -0.00937
 14 Ti    0.00000   -0.01957    0.00110
 15 O     0.01487   -0.01281   -0.00662
 16 O    -0.01487   -0.01281   -0.00662
 17 O     0.00000   -0.00373    0.00541
 18 O     0.00000   -0.00035    0.00963
 19 Ti    0.00000   -0.00079   -0.00512
 20 Ti    0.00000   -0.02981   -0.00009
 21 O    -0.00804   -0.01364    0.00124
 22 O     0.00804   -0.01364    0.00124
 23 O     0.00000   -0.03302    0.02228
 24 O     0.00000   -0.00150    2.33892
 25 Ti   -0.00000    0.00060   -3.83609
 26 Ti    0.00000   -0.00015    2.86802
 27 O    -2.46686   -0.00034   -0.90858
 28 O     2.46686   -0.00034   -0.90858
 29 O     0.00000   -0.00957    1.62351
 30 O     0.00000   -0.00638   -1.38134
 31 Ti   -0.00000    0.01688    1.85351
 32 Ti    0.00000   -0.00999   -1.64738
 33 O    -0.94513   -0.03165    0.25716
 34 O     0.94513   -0.03165    0.25716
 35 O     0.00000   -0.06437   -0.80915
 36 O    -0.00000    0.01243   -0.01970
 37 Ti   -0.00000    0.00657    0.00055
 38 Ti   -0.00000    0.01446   -0.00437
 39 O     0.01809   -0.00625    0.00312
 40 O    -0.01809   -0.00625    0.00312
 41 O     0.00000   -0.00006    0.01609
 42 O     0.00000   -0.01466    0.02302
 43 Ti   -0.00000    0.00859   -0.04983
 44 Ti    0.00000   -0.00934   -0.00682
 45 O     0.00633    0.01322    0.00215
 46 O    -0.00633    0.01322    0.00215
 47 O    -0.00000    0.00285    0.01946
 48 O     0.00000   -0.00139    2.33840
 49 Ti   -0.00000    0.00371   -3.83530
 50 Ti    0.00000   -0.00018    2.86760
 51 O    -2.46699   -0.00017   -0.90855
 52 O     2.46699   -0.00017   -0.90855
 53 O     0.00000   -0.00895    1.61595
 54 O     0.00000   -0.00146   -1.38028
 55 Ti    0.00000   -0.00418    1.86554
 56 Ti    0.00000   -0.00965   -1.64835
 57 O    -0.94818   -0.03556    0.25866
 58 O     0.94818   -0.03556    0.25866
 59 O     0.00000   -0.05985   -0.79857
 60 O     0.00000   -0.01439    0.01466
 61 Ti   -0.00000    0.00050   -0.01067
 62 Ti   -0.00000    0.00095   -0.00499
 63 O    -0.00800    0.03391   -0.00417
 64 O     0.00800    0.03391   -0.00417
 65 O    -0.00000    0.01498   -0.00577
 66 O     0.00000   -0.00582   -0.01376
 67 Ti    0.00000   -0.00008   -0.04401
 68 Ti   -0.00000    0.01403   -0.00716
 69 O     0.00662   -0.01574    0.01085
 70 O    -0.00662   -0.01574    0.01085
 71 O    -0.00000    0.01338    0.00413
 72 O     0.00000   -0.09021    0.23280
 73 N    -0.00000    0.04074   -0.17804
 74 O    -0.00000    0.03603    0.13741
 75 N     0.00000   -0.03398   -0.11729

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.447690   16.685414    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.052732   17.872644    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.451367   18.120680    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302078   -0.040852   17.987073    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255271   -0.040852   17.987073    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.424747   19.287279    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.457666   19.995318    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.143623   21.523969    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.403049   21.114489    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508593   -0.091186   21.469921    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048757   -0.091186   21.469921    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.395618   22.613710    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.428471   16.686493    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.929140   17.879493    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435337   18.125366    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302859    2.943282   17.988885    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254490    2.943282   17.988885    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.420578   19.289618    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.447222   20.000404    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.839418   21.518578    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.387535   21.116704    ( 0.0000,  0.0000,  0.0000)
  45 O      4.510649    2.891443   21.452313    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046701    2.891443   21.452313    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.368944   22.615646    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.411377   16.682949    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.909575   17.871519    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.416684   18.126860    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302196    5.924074   17.987200    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255154    5.924074   17.987200    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.394586   19.285715    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.427982   20.001564    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.822513   21.529605    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.368257   21.107231    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508251    5.878196   21.469511    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049099    5.878196   21.469511    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.354661   22.616431    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.595302   25.565160    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.864726   24.447106    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.219853   25.547920    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.925198   24.423254    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:18:35  -2.76   +inf  -622.433911    3      1      
iter:   2  18:21:10  -3.44  -3.40  -622.424549    3      1      
iter:   3  18:23:44  -3.72  -3.50  -622.405451    3      1      
iter:   4  18:26:17  -4.23  -3.62  -622.416123    3      1      
iter:   5  18:28:50  -3.86  -3.81  -622.417413    3      1      
iter:   6  18:31:22  -3.88  -3.82  -622.413699    3      1      
iter:   7  18:33:55  -4.00  -4.08  -622.410499    3      1      
iter:   8  18:36:29  -4.07  -4.16  -622.413937    3      1      
iter:   9  18:39:02  -4.31  -4.29  -622.411495    3      1      
iter:  10  18:41:35  -4.54  -4.44  -622.412071    2      1      
iter:  11  18:44:09  -4.38  -4.51  -622.411907    2      1      
iter:  12  18:46:43  -4.63  -4.43  -622.411940    2      1      
iter:  13  18:49:17  -4.76  -4.46  -622.412013    2      1      
iter:  14  18:51:51  -4.47  -4.42  -622.412010    2      1      
iter:  15  18:54:25  -4.57  -4.42  -622.412052    2      1      
iter:  16  18:56:58  -4.64  -4.39  -622.411998    2      1      
iter:  17  18:59:32  -5.16  -4.38  -622.412054    2      1      
iter:  18  19:02:06  -5.25  -4.40  -622.412164    2      1      
iter:  19  19:04:40  -5.51  -4.37  -622.411966    2      1      
iter:  20  19:07:14  -4.83  -4.35  -622.412305    2      1      
iter:  21  19:09:46  -5.65  -4.27  -622.411939    2      1      
iter:  22  19:12:17  -5.03  -4.37  -622.412072    2      1      
iter:  23  19:14:47  -5.50  -4.30  -622.412074    2      1      
iter:  24  19:17:17  -5.20  -4.29  -622.411748    2      1      
iter:  25  19:19:47  -5.09  -4.32  -622.411878    2      1      
iter:  26  19:22:17  -5.69  -4.30  -622.412059    2      1      
iter:  27  19:24:47  -5.16  -4.59  -622.412049    2      1      
iter:  28  19:27:17  -5.65  -4.73  -622.412020    2      1      
iter:  29  19:29:46  -6.08  -4.78  -622.412021    2      1      
iter:  30  19:32:16  -6.18  -4.85  -622.412041    2      1      
iter:  31  19:34:46  -6.23  -4.92  -622.412029    2      1      
iter:  32  19:37:16  -6.23  -4.96  -622.411957    2      1      
iter:  33  19:39:46  -6.44  -5.11  -622.411946    2      1      
iter:  34  19:42:16  -6.70  -5.14  -622.411961    1      1      
iter:  35  19:44:47  -6.83  -5.26  -622.411944    1      1      
iter:  36  19:47:17  -6.92  -5.50  -622.411935    2      1      
iter:  37  19:49:47  -6.95  -5.70  -622.411933    1      1      
iter:  38  19:52:17  -6.98  -5.72  -622.411935    2      1      
iter:  39  19:54:48  -7.25  -5.54  -622.411932    2      1      
iter:  40  19:57:18  -7.63  -6.02  -622.411936    1      1      

Converged after 40 iterations.

Dipole moment: (-53.305219, -8.715348, 0.564106) |e|*Ang

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

Kinetic:       +670.282843
Potential:     -830.012802
External:        +0.000000
XC:            -494.804196
Entropy (-ST):   -0.189405
Local:          +32.216922
--------------------------
Free energy:   -622.506638
Extrapolated:  -622.411936

Fermi level: -5.46213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.41577    0.22221
  0   298     -5.64059    0.19028
  0   299     -5.25392    0.02463
  0   300     -5.21076    0.01665

  1   297     -6.44159    0.44442
  1   298     -5.63839    0.37935
  1   299     -5.25416    0.04937
  1   300     -4.99494    0.00412



Forces in eV/Ang:
  0 O     0.00000   -0.00072    2.33889
  1 Ti    0.00000   -0.00032   -3.83457
  2 Ti    0.00000   -0.00040    2.86763
  3 O    -2.46763    0.00011   -0.90870
  4 O     2.46763    0.00011   -0.90870
  5 O     0.00000   -0.00840    1.61980
  6 O     0.00000   -0.00309   -1.38004
  7 Ti    0.00000   -0.02006    1.85497
  8 Ti    0.00000   -0.00776   -1.64444
  9 O    -0.94373   -0.02734    0.25726
 10 O     0.94373   -0.02734    0.25726
 11 O     0.00000   -0.05878   -0.78381
 12 O    -0.00000    0.00570    0.01368
 13 Ti    0.00000   -0.00648   -0.01673
 14 Ti   -0.00000    0.00638   -0.00141
 15 O     0.00454   -0.00137   -0.00625
 16 O    -0.00454   -0.00137   -0.00625
 17 O    -0.00000    0.00797    0.01960
 18 O     0.00000   -0.01125    0.00632
 19 Ti    0.00000   -0.00588    0.02247
 20 Ti    0.00000   -0.01200   -0.00776
 21 O    -0.00663   -0.00278   -0.00228
 22 O     0.00663   -0.00278   -0.00228
 23 O     0.00000   -0.03883    0.00671
 24 O     0.00000   -0.00155    2.33918
 25 Ti   -0.00000    0.00025   -3.83634
 26 Ti    0.00000   -0.00009    2.86815
 27 O    -2.46738   -0.00027   -0.90862
 28 O     2.46738   -0.00027   -0.90862
 29 O     0.00000   -0.00952    1.62338
 30 O     0.00000   -0.00721   -1.38174
 31 Ti   -0.00000    0.01303    1.85253
 32 Ti    0.00000   -0.00792   -1.65273
 33 O    -0.94508   -0.03061    0.25843
 34 O     0.94508   -0.03061    0.25843
 35 O     0.00000   -0.06592   -0.80210
 36 O     0.00000   -0.01832   -0.01706
 37 Ti    0.00000   -0.00404    0.00339
 38 Ti    0.00000   -0.00171    0.01175
 39 O     0.01445   -0.00721   -0.00280
 40 O    -0.01445   -0.00721   -0.00280
 41 O     0.00000   -0.01180    0.01644
 42 O     0.00000   -0.00227   -0.01021
 43 Ti   -0.00000    0.00955   -0.04112
 44 Ti    0.00000   -0.00060   -0.00826
 45 O    -0.00249    0.01675   -0.00377
 46 O     0.00249    0.01675   -0.00377
 47 O     0.00000   -0.00081    0.02327
 48 O     0.00000   -0.00145    2.33856
 49 Ti   -0.00000    0.00415   -3.83543
 50 Ti    0.00000   -0.00014    2.86823
 51 O    -2.46750   -0.00034   -0.90861
 52 O     2.46750   -0.00034   -0.90861
 53 O     0.00000   -0.00924    1.61485
 54 O     0.00000   -0.00210   -1.38196
 55 Ti   -0.00000    0.00337    1.86617
 56 Ti    0.00000   -0.00805   -1.64478
 57 O    -0.94744   -0.03678    0.25744
 58 O     0.94744   -0.03678    0.25744
 59 O     0.00000   -0.05940   -0.80658
 60 O     0.00000   -0.00479    0.01551
 61 Ti   -0.00000    0.01340   -0.00207
 62 Ti    0.00000   -0.00405   -0.01603
 63 O    -0.00213    0.01741    0.00100
 64 O     0.00213    0.01741    0.00100
 65 O    -0.00000    0.00646   -0.02211
 66 O     0.00000   -0.00687    0.00169
 67 Ti    0.00000   -0.00609   -0.03388
 68 Ti   -0.00000    0.00432    0.01044
 69 O     0.00435   -0.01246    0.00652
 70 O    -0.00435   -0.01246    0.00652
 71 O    -0.00000    0.02209   -0.01317
 72 O     0.00000   -0.17480    0.57306
 73 N    -0.00000    0.12346   -0.53218
 74 O     0.00000   -0.10544   -0.42337
 75 N    -0.00000    0.10783    0.43354

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.446468   16.685147    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.052956   17.873260    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.450005   18.121157    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302319   -0.041330   17.987166    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255030   -0.041330   17.987166    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.423740   19.286738    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.458234   19.995287    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.143161   21.523634    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.401900   21.114640    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508593   -0.091871   21.470321    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048756   -0.091871   21.470321    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.395470   22.614436    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.429613   16.686186    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.929103   17.879387    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435978   18.124850    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303269    2.943616   17.989552    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254080    2.943616   17.989552    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.421913   19.289914    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.446459   20.001871    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.839954   21.518831    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.386914   21.117455    ( 0.0000,  0.0000,  0.0000)
  45 O      4.510766    2.890442   21.453069    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046583    2.890442   21.453069    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.369259   22.615545    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.410910   16.682935    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.909049   17.870892    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.416619   18.127561    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301837    5.924891   17.986821    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255512    5.924891   17.986821    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.395465   19.286385    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.427697   20.000785    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.822674   21.529407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.367741   21.106978    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508244    5.877605   21.469738    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049106    5.877605   21.469738    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.354894   22.616582    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.596480   25.563241    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.864137   24.448437    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.220068   25.549444    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.922468   24.419245    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:02:52  -2.92   +inf  -622.422370    3      1      
iter:   2  20:05:26  -3.60  -3.47  -622.414675    3      1      
iter:   3  20:08:00  -3.87  -3.57  -622.399653    3      1      
iter:   4  20:10:32  -4.38  -3.68  -622.410566    3      1      
iter:   5  20:13:05  -4.04  -3.83  -622.410574    2      1      
iter:   6  20:15:39  -3.97  -3.86  -622.405459    3      1      
iter:   7  20:18:12  -4.27  -4.16  -622.404087    2      1      
iter:   8  20:20:44  -4.13  -4.21  -622.406370    3      1      
iter:   9  20:23:17  -4.51  -4.40  -622.404859    2      1      
iter:  10  20:25:51  -4.71  -4.54  -622.405298    2      1      
iter:  11  20:28:24  -4.81  -4.61  -622.405250    2      1      
iter:  12  20:30:57  -4.73  -4.56  -622.405180    1      1      
iter:  13  20:33:32  -4.68  -4.56  -622.405244    2      1      
iter:  14  20:36:06  -4.91  -4.52  -622.405208    2      1      
iter:  15  20:38:40  -5.28  -4.59  -622.405176    2      1      
iter:  16  20:41:14  -5.11  -4.58  -622.405229    2      1      
iter:  17  20:43:49  -5.24  -4.52  -622.405242    2      1      
iter:  18  20:46:23  -5.40  -4.52  -622.405255    2      1      
iter:  19  20:48:57  -5.06  -4.52  -622.405327    2      1      
iter:  20  20:51:29  -5.67  -4.43  -622.405185    2      1      
iter:  21  20:53:59  -5.45  -4.82  -622.405189    2      1      
iter:  22  20:56:30  -6.41  -5.06  -622.405229    2      1      
iter:  23  20:59:00  -5.86  -5.09  -622.405235    2      1      
iter:  24  21:01:30  -6.04  -5.31  -622.405228    2      1      
iter:  25  21:04:01  -6.42  -5.47  -622.405231    1      1      
iter:  26  21:06:31  -6.59  -5.52  -622.405233    2      1      
iter:  27  21:09:01  -6.98  -5.54  -622.405244    2      1      
iter:  28  21:11:31  -7.30  -5.56  -622.405242    2      1      
iter:  29  21:14:02  -7.04  -5.66  -622.405242    2      1      
iter:  30  21:16:32  -7.35  -5.82  -622.405245    2      1      
iter:  31  21:19:03  -6.96  -5.91  -622.405242    2      1      
iter:  32  21:21:33  -7.25  -6.03  -622.405242    2      1      
iter:  33  21:24:04  -7.50  -6.12  -622.405241    2      1      

Converged after 33 iterations.

Dipole moment: (-53.305462, -8.558851, 0.556790) |e|*Ang

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

Kinetic:       +669.919817
Potential:     -829.721934
External:        +0.000000
XC:            -494.725744
Entropy (-ST):   -0.188695
Local:          +32.216967
--------------------------
Free energy:   -622.499589
Extrapolated:  -622.405241

Fermi level: -5.47100

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.42251    0.22221
  0   298     -5.64986    0.19039
  0   299     -5.26292    0.02466
  0   300     -5.21788    0.01638

  1   297     -6.44831    0.44442
  1   298     -5.64764    0.37956
  1   299     -5.26316    0.04943
  1   300     -5.00189    0.00404



Forces in eV/Ang:
  0 O     0.00000   -0.00062    2.33901
  1 Ti    0.00000   -0.00041   -3.83407
  2 Ti    0.00000   -0.00052    2.86807
  3 O    -2.46810    0.00019   -0.90868
  4 O     2.46810    0.00019   -0.90868
  5 O     0.00000   -0.00831    1.61888
  6 O     0.00000   -0.00174   -1.38098
  7 Ti    0.00000   -0.02351    1.85817
  8 Ti    0.00000   -0.01123   -1.64231
  9 O    -0.94372   -0.02755    0.25611
 10 O     0.94372   -0.02755    0.25611
 11 O     0.00000   -0.05697   -0.78183
 12 O    -0.00000    0.03672    0.01983
 13 Ti    0.00000   -0.00814   -0.02330
 14 Ti   -0.00000    0.02987   -0.00398
 15 O    -0.00449    0.00931   -0.00581
 16 O     0.00449    0.00931   -0.00581
 17 O    -0.00000    0.01868    0.03189
 18 O     0.00000   -0.02085    0.00376
 19 Ti    0.00000   -0.01047    0.04622
 20 Ti   -0.00000    0.00446   -0.01446
 21 O    -0.00629    0.00730   -0.00592
 22 O     0.00629    0.00730   -0.00592
 23 O     0.00000   -0.04355   -0.00714
 24 O     0.00000   -0.00161    2.33938
 25 Ti    0.00000   -0.00005   -3.83627
 26 Ti    0.00000   -0.00000    2.86841
 27 O    -2.46783   -0.00020   -0.90859
 28 O     2.46783   -0.00020   -0.90859
 29 O     0.00000   -0.00945    1.62332
 30 O     0.00000   -0.00795   -1.38209
 31 Ti   -0.00000    0.00935    1.85188
 32 Ti    0.00000   -0.00598   -1.65749
 33 O    -0.94502   -0.02968    0.25966
 34 O     0.94502   -0.02968    0.25966
 35 O     0.00000   -0.06734   -0.79546
 36 O     0.00000   -0.04553   -0.01378
 37 Ti    0.00000   -0.01326    0.00620
 38 Ti    0.00000   -0.01690    0.02581
 39 O     0.01179   -0.00763   -0.00829
 40 O    -0.01179   -0.00763   -0.00829
 41 O     0.00000   -0.02553    0.01649
 42 O    -0.00000    0.00653   -0.03790
 43 Ti   -0.00000    0.01047   -0.03345
 44 Ti   -0.00000    0.00670   -0.00971
 45 O    -0.00940    0.02231   -0.00891
 46 O     0.00940    0.02231   -0.00891
 47 O     0.00000   -0.00447    0.02687
 48 O     0.00000   -0.00151    2.33866
 49 Ti   -0.00000    0.00456   -3.83521
 50 Ti    0.00000   -0.00011    2.86898
 51 O    -2.46796   -0.00049   -0.90859
 52 O     2.46796   -0.00049   -0.90859
 53 O     0.00000   -0.00950    1.61392
 54 O     0.00000   -0.00271   -1.38344
 55 Ti   -0.00000    0.01043    1.86696
 56 Ti    0.00000   -0.00656   -1.64155
 57 O    -0.94675   -0.03786    0.25646
 58 O     0.94675   -0.03786    0.25646
 59 O     0.00000   -0.05905   -0.81417
 60 O    -0.00000    0.00403    0.01656
 61 Ti   -0.00000    0.02438    0.00563
 62 Ti    0.00000   -0.00820   -0.02633
 63 O     0.00326    0.00300    0.00539
 64 O    -0.00326    0.00300    0.00539
 65 O     0.00000   -0.00007   -0.03634
 66 O     0.00000   -0.00761    0.01542
 67 Ti    0.00000   -0.01173   -0.02513
 68 Ti    0.00000   -0.00342    0.02622
 69 O     0.00272   -0.00947    0.00285
 70 O    -0.00272   -0.00947    0.00285
 71 O    -0.00000    0.02899   -0.02769
 72 O     0.00000   -0.24046    0.85487
 73 N    -0.00000    0.19582   -0.82889
 74 O     0.00000   -0.22306   -0.88271
 75 N    -0.00000    0.21722    0.88438

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.445305   16.684887    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.053256   17.873890    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.448696   18.121629    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302547   -0.041816   17.987290    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254803   -0.041816   17.987290    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.422790   19.286186    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.458708   19.995274    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.142652   21.523293    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.400814   21.114754    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508601   -0.092505   21.470681    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048748   -0.092505   21.470681    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.395323   22.615103    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.430649   16.685869    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.928956   17.879224    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436542   18.124346    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303671    2.943889   17.990165    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253678    2.943889   17.990165    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.423162   19.290211    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.445620   20.003220    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.840527   21.519064    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.386329   21.118151    ( 0.0000,  0.0000,  0.0000)
  45 O      4.510863    2.889488   21.453795    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046486    2.889488   21.453795    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.369586   22.615451    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.410462   16.682938    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.908481   17.870264    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.416505   18.128179    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301494    5.925619   17.986421    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255856    5.925619   17.986421    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.396227   19.287018    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.427290   19.999999    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.822887   21.529176    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.367250   21.106770    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508240    5.877043   21.469940    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049109    5.877043   21.469940    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.355162   22.616650    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.597816   25.561356    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.863744   24.449195    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.220086   25.550412    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.919724   24.415148    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:29:37  -3.03   +inf  -622.410871    3      1      
iter:   2  21:32:11  -3.70  -3.51  -622.403909    3      1      
iter:   3  21:34:45  -3.96  -3.61  -622.390473    3      1      
iter:   4  21:37:18  -4.46  -3.71  -622.401396    3      1      
iter:   5  21:39:52  -4.13  -3.84  -622.401091    2      1      
iter:   6  21:42:26  -4.06  -3.88  -622.396040    3      1      
iter:   7  21:44:59  -4.40  -4.19  -622.394659    2      1      
iter:   8  21:47:32  -4.19  -4.23  -622.396672    3      1      
iter:   9  21:50:05  -4.60  -4.45  -622.395495    2      1      
iter:  10  21:52:38  -4.81  -4.55  -622.395805    2      1      
iter:  11  21:55:12  -4.91  -4.62  -622.395776    2      1      
iter:  12  21:57:45  -4.81  -4.58  -622.395692    2      1      
iter:  13  22:00:19  -4.70  -4.59  -622.395741    2      1      
iter:  14  22:02:53  -5.28  -4.53  -622.395692    2      1      
iter:  15  22:05:27  -5.58  -4.79  -622.395669    2      1      
iter:  16  22:08:01  -5.79  -4.86  -622.395682    2      1      
iter:  17  22:10:35  -5.99  -4.85  -622.395653    2      1      
iter:  18  22:13:08  -6.17  -4.87  -622.395636    2      1      
iter:  19  22:15:42  -6.41  -4.91  -622.395678    2      1      
iter:  20  22:18:13  -6.73  -4.87  -622.395645    2      1      
iter:  21  22:20:43  -6.64  -4.93  -622.395685    2      1      
iter:  22  22:23:11  -6.53  -4.91  -622.395718    2      1      
iter:  23  22:25:42  -6.95  -5.01  -622.395726    2      1      
iter:  24  22:28:12  -7.01  -5.26  -622.395719    2      1      
iter:  25  22:30:41  -7.56  -5.34  -622.395701    1      1      

Converged after 25 iterations.

Dipole moment: (-53.305700, -8.405424, 0.549048) |e|*Ang

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

Kinetic:       +669.574584
Potential:     -829.443186
External:        +0.000000
XC:            -494.649760
Entropy (-ST):   -0.187967
Local:          +32.216644
--------------------------
Free energy:   -622.489684
Extrapolated:  -622.395701

Fermi level: -5.48027

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.42962    0.22221
  0   298     -5.65953    0.19050
  0   299     -5.27229    0.02468
  0   300     -5.22544    0.01612

  1   297     -6.45539    0.44442
  1   298     -5.65731    0.37978
  1   299     -5.27252    0.04947
  1   300     -5.00927    0.00397



Forces in eV/Ang:
  0 O     0.00000   -0.00055    2.33909
  1 Ti    0.00000   -0.00049   -3.83379
  2 Ti    0.00000   -0.00062    2.86846
  3 O    -2.46859    0.00025   -0.90871
  4 O     2.46859    0.00025   -0.90871
  5 O     0.00000   -0.00824    1.61789
  6 O     0.00000   -0.00055   -1.38204
  7 Ti    0.00000   -0.02665    1.86139
  8 Ti    0.00000   -0.01450   -1.64016
  9 O    -0.94368   -0.02789    0.25489
 10 O     0.94368   -0.02789    0.25489
 11 O     0.00000   -0.05552   -0.78019
 12 O    -0.00000    0.06596    0.02581
 13 Ti    0.00000   -0.00967   -0.02963
 14 Ti   -0.00000    0.05164   -0.00605
 15 O    -0.01280    0.01937   -0.00599
 16 O     0.01280    0.01937   -0.00599
 17 O    -0.00000    0.02953    0.04408
 18 O     0.00000   -0.02987    0.00155
 19 Ti    0.00000   -0.01422    0.06850
 20 Ti   -0.00000    0.02031   -0.02031
 21 O    -0.00610    0.01668   -0.00951
 22 O     0.00610    0.01668   -0.00951
 23 O     0.00000   -0.04831   -0.02033
 24 O     0.00000   -0.00164    2.33954
 25 Ti    0.00000   -0.00032   -3.83638
 26 Ti   -0.00000    0.00007    2.86863
 27 O    -2.46831   -0.00013   -0.90862
 28 O     2.46831   -0.00013   -0.90862
 29 O     0.00000   -0.00939    1.62312
 30 O     0.00000   -0.00855   -1.38255
 31 Ti   -0.00000    0.00586    1.85145
 32 Ti    0.00000   -0.00424   -1.66193
 33 O    -0.94493   -0.02879    0.26064
 34 O     0.94493   -0.02879    0.26064
 35 O     0.00000   -0.06859   -0.78942
 36 O     0.00000   -0.06882   -0.01077
 37 Ti    0.00000   -0.02137    0.00911
 38 Ti    0.00000   -0.03128    0.03936
 39 O     0.00952   -0.00743   -0.01309
 40 O    -0.00952   -0.00743   -0.01309
 41 O     0.00000   -0.03972    0.01561
 42 O    -0.00000    0.01219   -0.06280
 43 Ti   -0.00000    0.01017   -0.02616
 44 Ti   -0.00000    0.01282   -0.01124
 45 O    -0.01508    0.02760   -0.01388
 46 O     0.01508    0.02760   -0.01388
 47 O     0.00000   -0.00794    0.02869
 48 O     0.00000   -0.00157    2.33875
 49 Ti   -0.00000    0.00492   -3.83520
 50 Ti    0.00000   -0.00008    2.86964
 51 O    -2.46843   -0.00062   -0.90862
 52 O     2.46843   -0.00062   -0.90862
 53 O     0.00000   -0.00975    1.61292
 54 O     0.00000   -0.00329   -1.38494
 55 Ti   -0.00000    0.01698    1.86778
 56 Ti    0.00000   -0.00509   -1.63840
 57 O    -0.94611   -0.03879    0.25538
 58 O     0.94611   -0.03879    0.25538
 59 O     0.00000   -0.05883   -0.82161
 60 O    -0.00000    0.01214    0.01722
 61 Ti   -0.00000    0.03483    0.01372
 62 Ti    0.00000   -0.01158   -0.03587
 63 O     0.00809   -0.00981    0.00924
 64 O    -0.00809   -0.00981    0.00924
 65 O     0.00000   -0.00484   -0.04866
 66 O     0.00000   -0.00803    0.02785
 67 Ti    0.00000   -0.01666   -0.01729
 68 Ti    0.00000   -0.01040    0.04055
 69 O     0.00140   -0.00626   -0.00102
 70 O    -0.00140   -0.00626   -0.00102
 71 O    -0.00000    0.03527   -0.04122
 72 O     0.00000   -0.29370    1.09152
 73 N    -0.00000    0.25101   -1.07835
 74 O     0.00000   -0.32866   -1.28548
 75 N    -0.00000    0.33453    1.27362

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.444338   16.684625    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.053702   17.874546    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.447568   18.122068    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302731   -0.042288   17.987469    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254618   -0.042288   17.987469    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.421941   19.285554    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.458988   19.995303    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.142037   21.522846    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.399893   21.114772    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508644   -0.093020   21.470949    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048706   -0.093020   21.470949    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.395262   22.615632    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.431469   16.685584    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.928592   17.878927    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436891   18.123861    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304056    2.944064   17.990644    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253294    2.944064   17.990644    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.424230   19.290467    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.444593   20.004253    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.841146   21.519258    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.385790   21.118655    ( 0.0000,  0.0000,  0.0000)
  45 O      4.510930    2.888584   21.454449    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046420    2.888584   21.454449    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.369907   22.615306    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.410102   16.682920    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.907814   17.869658    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.416286   18.128622    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301214    5.926099   17.985965    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256135    5.926099   17.985965    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.396741   19.287609    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.426616   19.999238    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.823238   21.528864    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.366850   21.106662    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508242    5.876569   21.470051    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049107    5.876569   21.470051    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.355438   22.616556    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.599685   25.558524    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.863351   24.449832    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.219889   25.551238    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.917389   24.409863    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:36:15  -2.89   +inf  -622.396355    3      1      
iter:   2  22:38:48  -3.57  -3.47  -622.389172    3      1      
iter:   3  22:41:22  -3.84  -3.57  -622.375136    3      1      
iter:   4  22:43:55  -4.32  -3.71  -622.384547    3      1      
iter:   5  22:46:29  -4.04  -3.86  -622.384873    2      1      
iter:   6  22:49:02  -4.00  -3.89  -622.380119    3      1      
iter:   7  22:51:35  -4.13  -4.18  -622.379326    2      1      
iter:   8  22:54:08  -4.08  -4.26  -622.381349    3      1      
iter:   9  22:56:41  -4.43  -4.44  -622.379919    2      1      
iter:  10  22:59:14  -4.65  -4.64  -622.380261    2      1      
iter:  11  23:01:47  -4.40  -4.64  -622.380140    2      1      
iter:  12  23:04:20  -4.62  -4.53  -622.380175    2      1      
iter:  13  23:06:54  -4.75  -4.50  -622.380217    2      1      
iter:  14  23:09:28  -5.01  -4.50  -622.380188    2      1      
iter:  15  23:12:02  -4.69  -4.54  -622.380365    2      1      
iter:  16  23:14:35  -4.97  -4.44  -622.380221    2      1      
iter:  17  23:17:09  -4.66  -4.42  -622.380493    2      1      
iter:  18  23:19:43  -5.17  -4.38  -622.380439    2      1      
iter:  19  23:22:17  -4.83  -4.44  -622.380541    1      1      
iter:  20  23:24:51  -5.26  -4.35  -622.380420    2      1      
iter:  21  23:27:22  -5.55  -4.42  -622.380386    2      1      
iter:  22  23:29:52  -5.78  -4.44  -622.380414    2      1      
iter:  23  23:32:22  -5.44  -4.43  -622.380093    2      1      
iter:  24  23:34:52  -5.32  -4.55  -622.379991    2      1      
iter:  25  23:37:22  -5.45  -4.63  -622.379997    2      1      
iter:  26  23:39:53  -5.07  -4.73  -622.380150    2      1      
iter:  27  23:42:23  -5.76  -4.92  -622.380186    2      1      
iter:  28  23:44:53  -6.27  -5.03  -622.380170    2      1      
iter:  29  23:47:23  -6.03  -5.07  -622.380183    2      1      
iter:  30  23:49:53  -6.10  -5.26  -622.380198    2      1      
iter:  31  23:52:23  -6.47  -5.32  -622.380223    2      1      
iter:  32  23:54:53  -6.09  -5.54  -622.380219    1      1      
iter:  33  23:57:23  -6.46  -5.57  -622.380219    2      1      
iter:  34  23:59:53  -6.72  -5.62  -622.380225    2      1      
iter:  35  00:02:23  -7.27  -5.77  -622.380227    2      1      
iter:  36  00:04:54  -7.38  -5.75  -622.380222    1      1      
iter:  37  00:07:24  -7.60  -5.92  -622.380222    2      1      

Converged after 37 iterations.

Dipole moment: (-53.305917, -8.271579, 0.542112) |e|*Ang

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

Kinetic:       +669.295503
Potential:     -829.215950
External:        +0.000000
XC:            -494.583680
Entropy (-ST):   -0.187097
Local:          +32.217454
--------------------------
Free energy:   -622.473771
Extrapolated:  -622.380222

Fermi level: -5.48890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.43601    0.22221
  0   298     -5.66869    0.19064
  0   299     -5.28091    0.02468
  0   300     -5.23220    0.01584

  1   297     -6.46176    0.44442
  1   298     -5.66647    0.38007
  1   299     -5.28115    0.04947
  1   300     -5.01583    0.00389



Forces in eV/Ang:
  0 O     0.00000   -0.00046    2.33924
  1 Ti    0.00000   -0.00052   -3.83333
  2 Ti    0.00000   -0.00071    2.86898
  3 O    -2.46911    0.00032   -0.90873
  4 O     2.46911    0.00032   -0.90873
  5 O     0.00000   -0.00818    1.61693
  6 O    -0.00000    0.00053   -1.38312
  7 Ti    0.00000   -0.02900    1.86399
  8 Ti    0.00000   -0.01741   -1.63848
  9 O    -0.94364   -0.02802    0.25388
 10 O     0.94364   -0.02802    0.25388
 11 O     0.00000   -0.05424   -0.77899
 12 O    -0.00000    0.09029    0.03103
 13 Ti    0.00000   -0.01004   -0.03605
 14 Ti   -0.00000    0.06864   -0.00808
 15 O    -0.01998    0.02846   -0.00660
 16 O     0.01998    0.02846   -0.00660
 17 O    -0.00000    0.04169    0.05609
 18 O     0.00000   -0.03797   -0.00127
 19 Ti    0.00000   -0.01909    0.08786
 20 Ti   -0.00000    0.03472   -0.02576
 21 O    -0.00630    0.02508   -0.01238
 22 O     0.00630    0.02508   -0.01238
 23 O     0.00000   -0.05285   -0.03239
 24 O     0.00000   -0.00170    2.33976
 25 Ti    0.00000   -0.00057   -3.83623
 26 Ti   -0.00000    0.00012    2.86900
 27 O    -2.46879   -0.00008   -0.90863
 28 O     2.46879   -0.00008   -0.90863
 29 O     0.00000   -0.00937    1.62286
 30 O     0.00000   -0.00914   -1.38310
 31 Ti   -0.00000    0.00276    1.85112
 32 Ti    0.00000   -0.00278   -1.66571
 33 O    -0.94485   -0.02808    0.26152
 34 O     0.94485   -0.02808    0.26152
 35 O     0.00000   -0.07015   -0.78518
 36 O     0.00000   -0.08904   -0.00910
 37 Ti    0.00000   -0.02737    0.01210
 38 Ti    0.00000   -0.04198    0.05009
 39 O     0.00603   -0.00786   -0.01770
 40 O    -0.00603   -0.00786   -0.01770
 41 O     0.00000   -0.05567    0.01389
 42 O    -0.00000    0.01593   -0.08651
 43 Ti   -0.00000    0.01317   -0.01952
 44 Ti   -0.00000    0.02032   -0.00935
 45 O    -0.02018    0.03477   -0.01919
 46 O     0.02018    0.03477   -0.01919
 47 O     0.00000   -0.01073    0.03055
 48 O     0.00000   -0.00161    2.33888
 49 Ti   -0.00000    0.00523   -3.83498
 50 Ti    0.00000   -0.00004    2.87038
 51 O    -2.46895   -0.00074   -0.90864
 52 O     2.46895   -0.00074   -0.90864
 53 O     0.00000   -0.00999    1.61205
 54 O     0.00000   -0.00383   -1.38643
 55 Ti   -0.00000    0.02231    1.86838
 56 Ti    0.00000   -0.00373   -1.63545
 57 O    -0.94548   -0.03972    0.25466
 58 O     0.94548   -0.03972    0.25466
 59 O     0.00000   -0.05856   -0.82763
 60 O    -0.00000    0.01878    0.01808
 61 Ti   -0.00000    0.04378    0.02023
 62 Ti    0.00000   -0.01432   -0.04444
 63 O     0.01238   -0.02057    0.01341
 64 O    -0.01238   -0.02057    0.01341
 65 O     0.00000   -0.00961   -0.06123
 66 O     0.00000   -0.00810    0.03929
 67 Ti    0.00000   -0.02373   -0.00883
 68 Ti    0.00000   -0.01894    0.05215
 69 O     0.00006   -0.00312   -0.00375
 70 O    -0.00006   -0.00312   -0.00375
 71 O    -0.00000    0.04031   -0.05283
 72 O     0.00000   -0.35946    1.41678
 73 N    -0.00000    0.33078   -1.41549
 74 O     0.00000   -0.43817   -1.72999
 75 N    -0.00000    0.47459    1.69928

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.443354   16.684421    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.054148   17.875126    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.446424   18.122530    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302940   -0.042763   17.987612    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254409   -0.042763   17.987612    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.421285   19.285094    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.459190   19.995338    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.141461   21.522526    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.399047   21.114844    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508660   -0.093494   21.471170    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048689   -0.093494   21.471170    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.395074   22.616123    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.432299   16.685237    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.928255   17.878667    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437278   18.123439    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304408    2.944181   17.991086    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252941    2.944181   17.991086    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.425031   19.290700    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.443516   20.005288    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.841732   21.519387    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.385352   21.119197    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511012    2.887898   21.455019    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046337    2.887898   21.455019    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.370237   22.615201    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.409696   16.682971    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.907193   17.869116    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.416102   18.129004    ( 0.0000,  0.0000,  0.0000)
  63 O      1.300912    5.926648   17.985555    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256437    5.926648   17.985555    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.397216   19.288113    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.425994   19.998473    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.823540   21.528559    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.366478   21.106525    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508255    5.876149   21.470190    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049094    5.876149   21.470190    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.355760   22.616448    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.601539   25.556757    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.863325   24.449315    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.219530   25.551286    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.915741   24.405187    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:12:57  -3.27   +inf  -622.381679    3      1      
iter:   2  00:15:30  -3.92  -3.58  -622.375331    3      1      
iter:   3  00:18:04  -4.07  -3.70  -622.362549    3      1      
iter:   4  00:20:38  -4.53  -3.74  -622.373327    3      1      
iter:   5  00:23:10  -4.41  -3.90  -622.373516    2      1      
iter:   6  00:25:43  -4.44  -3.92  -622.370178    3      1      
iter:   7  00:28:15  -4.58  -4.15  -622.366370    3      1      
iter:   8  00:30:49  -4.51  -4.22  -622.369290    3      1      
iter:   9  00:33:22  -4.83  -4.42  -622.368236    2      1      
iter:  10  00:35:55  -5.05  -4.55  -622.367940    2      1      
iter:  11  00:38:28  -5.19  -4.60  -622.368049    2      1      
iter:  12  00:41:02  -5.41  -4.63  -622.367927    2      1      
iter:  13  00:43:36  -5.25  -4.63  -622.367883    2      1      
iter:  14  00:46:09  -5.94  -4.61  -622.367855    2      1      
iter:  15  00:48:43  -6.26  -4.77  -622.367751    2      1      
iter:  16  00:51:17  -6.32  -4.88  -622.367701    2      1      
iter:  17  00:53:51  -6.57  -4.98  -622.367722    2      1      
iter:  18  00:56:25  -6.70  -5.20  -622.367746    2      1      
iter:  19  00:58:59  -6.98  -5.34  -622.367761    2      1      
iter:  20  01:01:33  -7.20  -5.46  -622.367752    2      1      
iter:  21  01:04:04  -7.55  -5.54  -622.367750    2      1      

Converged after 21 iterations.

Dipole moment: (-53.306140, -8.135589, 0.533269) |e|*Ang

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

Kinetic:       +668.918991
Potential:     -828.913708
External:        +0.000000
XC:            -494.497328
Entropy (-ST):   -0.186067
Local:          +32.217329
--------------------------
Free energy:   -622.460784
Extrapolated:  -622.367750

Fermi level: -5.49953

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.44410    0.22220
  0   298     -5.67998    0.19082
  0   299     -5.29148    0.02467
  0   300     -5.24076    0.01554

  1   297     -6.46981    0.44442
  1   298     -5.67775    0.38043
  1   299     -5.29172    0.04944
  1   300     -5.02418    0.00380



Forces in eV/Ang:
  0 O     0.00000   -0.00042    2.33940
  1 Ti    0.00000   -0.00054   -3.83310
  2 Ti    0.00000   -0.00078    2.86962
  3 O    -2.46964    0.00037   -0.90888
  4 O     2.46964    0.00037   -0.90888
  5 O     0.00000   -0.00816    1.61605
  6 O    -0.00000    0.00145   -1.38452
  7 Ti    0.00000   -0.03102    1.86697
  8 Ti    0.00000   -0.02002   -1.63657
  9 O    -0.94371   -0.02837    0.25281
 10 O     0.94371   -0.02837    0.25281
 11 O     0.00000   -0.05337   -0.77837
 12 O    -0.00000    0.11303    0.03535
 13 Ti    0.00000   -0.00992   -0.04099
 14 Ti   -0.00000    0.08610   -0.00940
 15 O    -0.02691    0.03742   -0.00733
 16 O     0.02691    0.03742   -0.00733
 17 O    -0.00000    0.05097    0.06488
 18 O     0.00000   -0.04496   -0.00386
 19 Ti    0.00000   -0.02231    0.10481
 20 Ti   -0.00000    0.04788   -0.02924
 21 O    -0.00652    0.03228   -0.01551
 22 O     0.00652    0.03228   -0.01551
 23 O     0.00000   -0.05476   -0.04446
 24 O     0.00000   -0.00173    2.33996
 25 Ti    0.00000   -0.00071   -3.83623
 26 Ti   -0.00000    0.00017    2.86948
 27 O    -2.46932   -0.00003   -0.90878
 28 O     2.46932   -0.00003   -0.90878
 29 O     0.00000   -0.00932    1.62236
 30 O     0.00000   -0.00959   -1.38399
 31 Ti    0.00000   -0.00031    1.85137
 32 Ti    0.00000   -0.00139   -1.66894
 33 O    -0.94482   -0.02751    0.26215
 34 O     0.94482   -0.02751    0.26215
 35 O     0.00000   -0.07127   -0.78091
 36 O     0.00000   -0.10699   -0.00613
 37 Ti    0.00000   -0.03280    0.01511
 38 Ti    0.00000   -0.05390    0.06043
 39 O     0.00304   -0.00724   -0.02175
 40 O    -0.00304   -0.00724   -0.02175
 41 O     0.00000   -0.06790    0.01121
 42 O    -0.00000    0.01740   -0.10844
 43 Ti   -0.00000    0.01336   -0.01196
 44 Ti   -0.00000    0.02488   -0.01011
 45 O    -0.02448    0.03840   -0.02305
 46 O     0.02448    0.03840   -0.02305
 47 O     0.00000   -0.01361    0.03091
 48 O     0.00000   -0.00165    2.33904
 49 Ti   -0.00000    0.00541   -3.83491
 50 Ti    0.00000   -0.00002    2.87120
 51 O    -2.46947   -0.00084   -0.90881
 52 O     2.46947   -0.00084   -0.90881
 53 O     0.00000   -0.01019    1.61128
 54 O     0.00000   -0.00431   -1.38819
 55 Ti   -0.00000    0.02730    1.86928
 56 Ti    0.00000   -0.00261   -1.63278
 57 O    -0.94494   -0.04032    0.25368
 58 O     0.94494   -0.04032    0.25368
 59 O     0.00000   -0.05839   -0.83382
 60 O    -0.00000    0.02580    0.01773
 61 Ti   -0.00000    0.05125    0.02720
 62 Ti    0.00000   -0.01681   -0.05114
 63 O     0.01683   -0.03159    0.01678
 64 O    -0.01683   -0.03159    0.01678
 65 O     0.00000   -0.01320   -0.07157
 66 O     0.00000   -0.00824    0.04998
 67 Ti    0.00000   -0.02816   -0.00108
 68 Ti    0.00000   -0.02462    0.06357
 69 O    -0.00098    0.00001   -0.00678
 70 O     0.00098    0.00001   -0.00678
 71 O    -0.00000    0.04290   -0.06327
 72 O     0.00000   -0.37684    1.53998
 73 N    -0.00000    0.36047   -1.53961
 74 O     0.00000   -0.51839   -2.05778
 75 N    -0.00000    0.56472    2.00676

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.442487   16.684196    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.054652   17.875760    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.445340   18.122982    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303098   -0.043211   17.987797    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254251   -0.043211   17.987797    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.420548   19.284501    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.459331   19.995359    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.140806   21.522162    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.398216   21.114818    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508696   -0.093939   21.471386    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048654   -0.093939   21.471386    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.394958   22.616540    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.433042   16.684915    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.927794   17.878343    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437556   18.122989    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304761    2.944314   17.991499    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252588    2.944314   17.991499    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.425882   19.290928    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.442308   20.006170    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.842381   21.519578    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.384877   21.119682    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511053    2.887099   21.455622    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046296    2.887099   21.455622    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.370572   22.615063    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.409342   16.682993    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.906515   17.868529    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.415844   18.129335    ( 0.0000,  0.0000,  0.0000)
  63 O      1.300639    5.927067   17.985089    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256711    5.927067   17.985089    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.397645   19.288647    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.425225   19.997738    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.823903   21.528237    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.366060   21.106454    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508270    5.875707   21.470265    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049079    5.875707   21.470265    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.356075   22.616236    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.603858   25.554396    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.863238   24.448812    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.218983   25.550966    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.914242   24.400015    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:09:39  -3.19   +inf  -622.363116    3      1      
iter:   2  01:12:13  -3.83  -3.59  -622.357820    2      1      
iter:   3  01:14:47  -4.09  -3.70  -622.347852    3      1      
iter:   4  01:17:21  -4.59  -3.80  -622.356884    3      1      
iter:   5  01:19:55  -4.38  -3.91  -622.356282    2      1      
iter:   6  01:22:29  -4.28  -3.96  -622.351702    3      1      
iter:   7  01:25:02  -4.60  -4.23  -622.351575    2      1      
iter:   8  01:27:36  -4.32  -4.36  -622.352411    2      1      
iter:   9  01:30:09  -4.83  -4.56  -622.352070    2      1      
iter:  10  01:32:43  -4.99  -4.71  -622.352049    2      1      
iter:  11  01:35:17  -4.98  -4.72  -622.351991    2      1      
iter:  12  01:37:51  -5.15  -4.67  -622.352081    2      1      
iter:  13  01:40:26  -5.33  -4.74  -622.352099    2      1      
iter:  14  01:43:00  -5.62  -4.79  -622.352151    1      1      
iter:  15  01:45:35  -5.80  -4.75  -622.352081    2      1      
iter:  16  01:48:10  -5.69  -4.76  -622.352146    1      1      
iter:  17  01:50:43  -5.33  -4.76  -622.352121    2      1      
iter:  18  01:53:17  -5.86  -4.67  -622.352116    2      1      
iter:  19  01:55:50  -6.09  -4.76  -622.352149    2      1      
iter:  20  01:58:24  -6.57  -4.78  -622.352082    2      1      
iter:  21  02:00:58  -6.54  -4.76  -622.352117    2      1      
iter:  22  02:03:30  -5.90  -4.75  -622.352087    2      1      
iter:  23  02:06:01  -6.31  -4.81  -622.352037    2      1      
iter:  24  02:08:32  -6.56  -4.94  -622.352023    2      1      
iter:  25  02:11:01  -5.94  -5.01  -622.351998    2      1      
iter:  26  02:13:32  -6.77  -5.22  -622.351991    2      1      
iter:  27  02:16:02  -7.21  -5.39  -622.352022    2      1      
iter:  28  02:18:32  -7.35  -5.48  -622.352022    2      1      
iter:  29  02:21:03  -7.44  -5.54  -622.352012    2      1      

Converged after 29 iterations.

Dipole moment: (-53.306324, -8.010537, 0.526610) |e|*Ang

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

Kinetic:       +668.659049
Potential:     -828.701533
External:        +0.000000
XC:            -494.434570
Entropy (-ST):   -0.185054
Local:          +32.217570
--------------------------
Free energy:   -622.444539
Extrapolated:  -622.352012

Fermi level: -5.50798

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.45024    0.22220
  0   298     -5.68911    0.19100
  0   299     -5.29973    0.02462
  0   300     -5.24730    0.01527

  1   297     -6.47593    0.44442
  1   298     -5.68689    0.38081
  1   299     -5.29997    0.04936
  1   300     -5.03051    0.00372



Forces in eV/Ang:
  0 O     0.00000   -0.00037    2.33953
  1 Ti    0.00000   -0.00055   -3.83269
  2 Ti    0.00000   -0.00086    2.87019
  3 O    -2.47012    0.00042   -0.90884
  4 O     2.47012    0.00042   -0.90884
  5 O     0.00000   -0.00812    1.61504
  6 O    -0.00000    0.00231   -1.38575
  7 Ti    0.00000   -0.03285    1.86967
  8 Ti    0.00000   -0.02257   -1.63493
  9 O    -0.94367   -0.02865    0.25191
 10 O     0.94367   -0.02865    0.25191
 11 O     0.00000   -0.05252   -0.77768
 12 O    -0.00000    0.13217    0.03984
 13 Ti    0.00000   -0.00960   -0.04683
 14 Ti   -0.00000    0.10194   -0.01093
 15 O    -0.03278    0.04555   -0.00827
 16 O     0.03278    0.04555   -0.00827
 17 O    -0.00000    0.06264    0.07543
 18 O     0.00000   -0.05159   -0.00515
 19 Ti    0.00000   -0.02577    0.11988
 20 Ti   -0.00000    0.05980   -0.03191
 21 O    -0.00690    0.03876   -0.01820
 22 O     0.00690    0.03876   -0.01820
 23 O     0.00000   -0.05748   -0.05413
 24 O     0.00000   -0.00177    2.34015
 25 Ti    0.00000   -0.00087   -3.83606
 26 Ti   -0.00000    0.00023    2.86991
 27 O    -2.46978    0.00003   -0.90874
 28 O     2.46978    0.00003   -0.90874
 29 O     0.00000   -0.00928    1.62184
 30 O     0.00000   -0.01000   -1.38472
 31 Ti    0.00000   -0.00326    1.85146
 32 Ti    0.00000   -0.00011   -1.67214
 33 O    -0.94472   -0.02694    0.26280
 34 O     0.94472   -0.02694    0.26280
 35 O     0.00000   -0.07259   -0.77735
 36 O     0.00000   -0.12346   -0.00400
 37 Ti    0.00000   -0.03717    0.01802
 38 Ti    0.00000   -0.06437    0.06954
 39 O     0.00013   -0.00744   -0.02561
 40 O    -0.00013   -0.00744   -0.02561
 41 O     0.00000   -0.08217    0.00942
 42 O    -0.00000    0.01745   -0.12883
 43 Ti   -0.00000    0.01371   -0.00729
 44 Ti   -0.00000    0.02974   -0.01102
 45 O    -0.02814    0.04427   -0.02688
 46 O     0.02814    0.04427   -0.02688
 47 O     0.00000   -0.01653    0.03229
 48 O     0.00000   -0.00168    2.33918
 49 Ti   -0.00000    0.00561   -3.83467
 50 Ti    0.00000   -0.00000    2.87197
 51 O    -2.46994   -0.00094   -0.90877
 52 O     2.46994   -0.00094   -0.90877
 53 O     0.00000   -0.01040    1.61043
 54 O     0.00000   -0.00481   -1.38966
 55 Ti   -0.00000    0.03196    1.86993
 56 Ti    0.00000   -0.00142   -1.63017
 57 O    -0.94430   -0.04096    0.25287
 58 O     0.94430   -0.04096    0.25287
 59 O     0.00000   -0.05817   -0.83940
 60 O    -0.00000    0.03207    0.01800
 61 Ti   -0.00000    0.05842    0.03369
 62 Ti    0.00000   -0.01886   -0.05798
 63 O     0.02084   -0.04094    0.02065
 64 O    -0.02084   -0.04094    0.02065
 65 O     0.00000   -0.01695   -0.08162
 66 O     0.00000   -0.00744    0.06147
 67 Ti    0.00000   -0.03236    0.00475
 68 Ti    0.00000   -0.02905    0.07327
 69 O    -0.00189    0.00331   -0.00888
 70 O     0.00189    0.00331   -0.00888
 71 O    -0.00000    0.04514   -0.07189
 72 O     0.00000   -0.41119    1.73730
 73 N    -0.00000    0.40465   -1.74102
 74 O     0.00000   -0.59459   -2.37531
 75 N    -0.00000    0.64533    2.32498

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.441604   16.684020    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.055158   17.876232    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.444323   18.123459    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303268   -0.043643   17.987875    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254081   -0.043643   17.987875    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.420092   19.284222    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.459399   19.995387    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.140221   21.521916    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.397473   21.114926    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508763   -0.094374   21.471528    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048586   -0.094374   21.471528    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.394723   22.616928    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.433775   16.684567    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.927372   17.878054    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437834   18.122598    ( 0.0000,  0.0000,  0.0000)
  39 O      1.305084    2.944403   17.991902    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252265    2.944403   17.991902    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.426385   19.291090    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.441026   20.006984    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.842931   21.519703    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.384475   21.120120    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511112    2.886500   21.456089    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046237    2.886500   21.456089    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.370884   22.614940    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.408978   16.683009    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.905932   17.868060    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.415621   18.129607    ( 0.0000,  0.0000,  0.0000)
  63 O      1.300374    5.927527   17.984707    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256976    5.927527   17.984707    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.398017   19.289037    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.424522   19.997041    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.824222   21.527934    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.365706   21.106358    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508250    5.875361   21.470409    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049099    5.875361   21.470409    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.356386   22.616016    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.606286   25.552683    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.863597   24.447524    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.218321   25.549999    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.912882   24.395558    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:26:36  -3.52   +inf  -622.350126    3      1      
iter:   2  02:29:10  -4.14  -3.73  -622.345511    2      1      
iter:   3  02:31:44  -4.35  -3.84  -622.337709    3      1      
iter:   4  02:34:16  -4.70  -3.91  -622.346259    3      1      
iter:   5  02:36:49  -4.99  -3.95  -622.344607    3      1      
iter:   6  02:39:22  -4.94  -4.05  -622.340754    3      1      
iter:   7  02:41:56  -5.00  -4.32  -622.340496    2      1      
iter:   8  02:44:29  -4.86  -4.47  -622.340954    2      1      
iter:   9  02:47:03  -5.36  -4.66  -622.340891    2      1      
iter:  10  02:49:37  -5.49  -4.83  -622.340778    2      1      
iter:  11  02:52:10  -5.56  -4.90  -622.340771    2      1      
iter:  12  02:54:45  -5.63  -4.92  -622.340752    2      1      
iter:  13  02:57:19  -5.80  -4.88  -622.340761    2      1      
iter:  14  02:59:53  -6.01  -4.91  -622.340790    2      1      
iter:  15  03:02:28  -5.82  -4.90  -622.340791    2      1      
iter:  16  03:05:03  -5.53  -4.89  -622.340819    2      1      
iter:  17  03:07:37  -6.13  -4.81  -622.340784    2      1      
iter:  18  03:10:12  -6.59  -4.95  -622.340769    2      1      
iter:  19  03:12:46  -6.97  -5.04  -622.340786    2      1      
iter:  20  03:15:20  -7.39  -5.03  -622.340769    2      1      
iter:  21  03:17:54  -6.41  -5.05  -622.340764    2      1      
iter:  22  03:20:27  -7.00  -5.12  -622.340792    1      1      
iter:  23  03:22:58  -7.66  -5.30  -622.340785    2      1      

Converged after 23 iterations.

Dipole moment: (-53.306512, -7.881707, 0.519301) |e|*Ang

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

Kinetic:       +668.364525
Potential:     -828.462691
External:        +0.000000
XC:            -494.367441
Entropy (-ST):   -0.183936
Local:          +32.216790
--------------------------
Free energy:   -622.432753
Extrapolated:  -622.340785

Fermi level: -5.51721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.45696    0.22220
  0   298     -5.69913    0.19122
  0   299     -5.30865    0.02456
  0   300     -5.25448    0.01498

  1   297     -6.48261    0.44442
  1   298     -5.69691    0.38124
  1   299     -5.30889    0.04922
  1   300     -5.03753    0.00364



Forces in eV/Ang:
  0 O     0.00000   -0.00033    2.33965
  1 Ti    0.00000   -0.00060   -3.83274
  2 Ti    0.00000   -0.00093    2.87040
  3 O    -2.47079    0.00047   -0.90911
  4 O     2.47079    0.00047   -0.90911
  5 O     0.00000   -0.00813    1.61406
  6 O    -0.00000    0.00314   -1.38707
  7 Ti    0.00000   -0.03425    1.87179
  8 Ti    0.00000   -0.02492   -1.63413
  9 O    -0.94381   -0.02892    0.25085
 10 O     0.94381   -0.02892    0.25085
 11 O     0.00000   -0.05186   -0.77812
 12 O    -0.00000    0.14889    0.04357
 13 Ti    0.00000   -0.00827   -0.05040
 14 Ti   -0.00000    0.11629   -0.01226
 15 O    -0.03801    0.05313   -0.00835
 16 O     0.03801    0.05313   -0.00835
 17 O    -0.00000    0.06872    0.07980
 18 O     0.00000   -0.05752   -0.00693
 19 Ti    0.00000   -0.02873    0.13203
 20 Ti   -0.00000    0.07033   -0.03338
 21 O    -0.00835    0.04425   -0.02038
 22 O     0.00835    0.04425   -0.02038
 23 O     0.00000   -0.05852   -0.06289
 24 O     0.00000   -0.00182    2.34028
 25 Ti    0.00000   -0.00092   -3.83632
 26 Ti   -0.00000    0.00029    2.87002
 27 O    -2.47044    0.00007   -0.90902
 28 O     2.47044    0.00007   -0.90902
 29 O     0.00000   -0.00925    1.62098
 30 O     0.00000   -0.01039   -1.38562
 31 Ti    0.00000   -0.00631    1.85116
 32 Ti   -0.00000    0.00140   -1.67518
 33 O    -0.94464   -0.02655    0.26305
 34 O     0.94464   -0.02655    0.26305
 35 O     0.00000   -0.07355   -0.77362
 36 O     0.00000   -0.13571   -0.00175
 37 Ti    0.00000   -0.04078    0.02084
 38 Ti    0.00000   -0.07437    0.07650
 39 O    -0.00161   -0.00679   -0.02938
 40 O     0.00161   -0.00679   -0.02938
 41 O     0.00000   -0.08965    0.00753
 42 O    -0.00000    0.01420   -0.14561
 43 Ti   -0.00000    0.01533   -0.00206
 44 Ti   -0.00000    0.03327   -0.01190
 45 O    -0.03084    0.04740   -0.02822
 46 O     0.03084    0.04740   -0.02822
 47 O     0.00000   -0.01913    0.03323
 48 O     0.00000   -0.00170    2.33930
 49 Ti   -0.00000    0.00572   -3.83482
 50 Ti    0.00000   -0.00000    2.87241
 51 O    -2.47062   -0.00104   -0.90906
 52 O     2.47062   -0.00104   -0.90906
 53 O     0.00000   -0.01058    1.60951
 54 O     0.00000   -0.00527   -1.39127
 55 Ti   -0.00000    0.03626    1.87010
 56 Ti    0.00000   -0.00062   -1.62872
 57 O    -0.94385   -0.04145    0.25193
 58 O     0.94385   -0.04145    0.25193
 59 O     0.00000   -0.05823   -0.84508
 60 O    -0.00000    0.03751    0.01780
 61 Ti   -0.00000    0.06332    0.03875
 62 Ti    0.00000   -0.02071   -0.06315
 63 O     0.02421   -0.04983    0.02279
 64 O    -0.02421   -0.04983    0.02279
 65 O     0.00000   -0.01890   -0.08855
 66 O     0.00000   -0.00788    0.07097
 67 Ti    0.00000   -0.03631    0.01083
 68 Ti    0.00000   -0.03158    0.08174
 69 O    -0.00195    0.00529   -0.01142
 70 O     0.00195    0.00529   -0.01142
 71 O    -0.00000    0.04520   -0.07893
 72 O     0.00000   -0.42225    1.80300
 73 N    -0.00000    0.42128   -1.79005
 74 O     0.00000   -0.64669   -2.58989
 75 N    -0.00000    0.70326    2.55071

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.440806   16.683893    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.055619   17.876611    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.443387   18.123934    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303423   -0.044022   17.987899    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253926   -0.044022   17.987899    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.419677   19.284032    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.459433   19.995401    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.139696   21.521775    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.396742   21.115064    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508819   -0.094814   21.471649    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048530   -0.094814   21.471649    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.394414   22.617298    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.434491   16.684211    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.926987   17.877817    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438082   18.122244    ( 0.0000,  0.0000,  0.0000)
  39 O      1.305423    2.944526   17.992301    ( 0.0000,  0.0000,  0.0000)
  40 O      5.251927    2.944526   17.992301    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.426792   19.291248    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.439692   20.007749    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.843450   21.519799    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.384071   21.120526    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511170    2.885953   21.456533    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046179    2.885953   21.456533    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.371164   22.614864    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.408625   16.683029    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.905429   17.867628    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.415411   18.129849    ( 0.0000,  0.0000,  0.0000)
  63 O      1.300120    5.928011   17.984355    ( 0.0000,  0.0000,  0.0000)
  64 O      5.257230    5.928011   17.984355    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.398438   19.289369    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.423874   19.996425    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.824478   21.527634    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.365361   21.106278    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508231    5.875005   21.470567    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049119    5.875005   21.470567    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.356672   22.615784    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.608857   25.551018    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.864157   24.446315    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.217592   25.548957    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.911696   24.391481    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:28:30  -3.58   +inf  -622.337141    3      1      
iter:   2  03:31:04  -4.20  -3.79  -622.333438    3      1      
iter:   3  03:33:38  -4.47  -3.90  -622.327661    3      1      
iter:   4  03:36:12  -4.92  -3.99  -622.333629    3      1      
iter:   5  03:38:45  -5.07  -4.06  -622.332605    2      1      
iter:   6  03:41:18  -5.05  -4.15  -622.329726    3      1      
iter:   7  03:43:50  -5.00  -4.34  -622.330183    2      1      
iter:   8  03:46:23  -5.04  -4.58  -622.330021    2      1      
iter:   9  03:48:56  -5.51  -4.71  -622.330109    2      1      
iter:  10  03:51:28  -5.65  -4.90  -622.329983    2      1      
iter:  11  03:54:00  -5.78  -4.96  -622.329995    2      1      
iter:  12  03:56:33  -5.83  -4.97  -622.329962    2      1      
iter:  13  03:59:06  -5.98  -4.92  -622.329981    2      1      
iter:  14  04:01:39  -6.06  -4.96  -622.329999    2      1      
iter:  15  04:04:12  -6.20  -4.94  -622.330001    2      1      
iter:  16  04:06:45  -6.49  -4.97  -622.329982    2      1      
iter:  17  04:09:19  -7.04  -5.02  -622.330015    2      1      
iter:  18  04:11:52  -7.51  -5.16  -622.330004    2      1      

Converged after 18 iterations.

Dipole moment: (-53.306662, -7.759655, 0.513397) |e|*Ang

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

Kinetic:       +668.136549
Potential:     -828.275247
External:        +0.000000
XC:            -494.315322
Entropy (-ST):   -0.182870
Local:          +32.215451
--------------------------
Free energy:   -622.421439
Extrapolated:  -622.330004

Fermi level: -5.52485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.46248    0.22220
  0   298     -5.70753    0.19142
  0   299     -5.31601    0.02449
  0   300     -5.26021    0.01471

  1   297     -6.48813    0.44442
  1   298     -5.70531    0.38165
  1   299     -5.31625    0.04910
  1   300     -5.04303    0.00356



Forces in eV/Ang:
  0 O     0.00000   -0.00033    2.33980
  1 Ti    0.00000   -0.00058   -3.83193
  2 Ti    0.00000   -0.00095    2.87128
  3 O    -2.47121    0.00051   -0.90869
  4 O     2.47121    0.00051   -0.90869
  5 O     0.00000   -0.00813    1.61383
  6 O    -0.00000    0.00390   -1.38796
  7 Ti    0.00000   -0.03533    1.87491
  8 Ti    0.00000   -0.02631   -1.63205
  9 O    -0.94389   -0.02911    0.25049
 10 O     0.94389   -0.02911    0.25049
 11 O     0.00000   -0.05055   -0.77774
 12 O    -0.00000    0.16322    0.04660
 13 Ti    0.00000   -0.00733   -0.05392
 14 Ti   -0.00000    0.13160   -0.01533
 15 O    -0.04291    0.06013   -0.00836
 16 O     0.04291    0.06013   -0.00836
 17 O    -0.00000    0.07538    0.08378
 18 O     0.00000   -0.06218   -0.00786
 19 Ti    0.00000   -0.03183    0.14062
 20 Ti   -0.00000    0.08212   -0.03603
 21 O    -0.00914    0.04922   -0.02169
 22 O     0.00914    0.04922   -0.02169
 23 O     0.00000   -0.05687   -0.07198
 24 O     0.00000   -0.00184    2.34044
 25 Ti    0.00000   -0.00091   -3.83554
 26 Ti   -0.00000    0.00029    2.87075
 27 O    -2.47086    0.00010   -0.90858
 28 O     2.47086    0.00010   -0.90858
 29 O     0.00000   -0.00923    1.62067
 30 O     0.00000   -0.01075   -1.38591
 31 Ti    0.00000   -0.00897    1.85271
 32 Ti   -0.00000    0.00178   -1.67679
 33 O    -0.94469   -0.02627    0.26430
 34 O     0.94469   -0.02627    0.26430
 35 O     0.00000   -0.07518   -0.77001
 36 O     0.00000   -0.14725    0.00060
 37 Ti    0.00000   -0.04295    0.02267
 38 Ti    0.00000   -0.08468    0.08498
 39 O    -0.00455   -0.00614   -0.03300
 40 O     0.00455   -0.00614   -0.03300
 41 O     0.00000   -0.09580    0.00607
 42 O    -0.00000    0.01087   -0.16271
 43 Ti   -0.00000    0.01265    0.00441
 44 Ti   -0.00000    0.03568   -0.01372
 45 O    -0.03345    0.04931   -0.02978
 46 O     0.03345    0.04931   -0.02978
 47 O     0.00000   -0.02194    0.03498
 48 O     0.00000   -0.00169    2.33940
 49 Ti   -0.00000    0.00572   -3.83401
 50 Ti   -0.00000    0.00001    2.87333
 51 O    -2.47106   -0.00111   -0.90864
 52 O     2.47106   -0.00111   -0.90864
 53 O     0.00000   -0.01071    1.60920
 54 O     0.00000   -0.00572   -1.39222
 55 Ti   -0.00000    0.03984    1.87099
 56 Ti   -0.00000    0.00031   -1.62685
 57 O    -0.94300   -0.04179    0.25117
 58 O     0.94300   -0.04179    0.25117
 59 O     0.00000   -0.05795   -0.85036
 60 O    -0.00000    0.04356    0.01757
 61 Ti   -0.00000    0.06762    0.04663
 62 Ti    0.00000   -0.02117   -0.06805
 63 O     0.02774   -0.05902    0.02612
 64 O    -0.02774   -0.05902    0.02612
 65 O     0.00000   -0.02237   -0.09510
 66 O     0.00000   -0.00831    0.08064
 67 Ti    0.00000   -0.03768    0.01556
 68 Ti    0.00000   -0.03550    0.09000
 69 O    -0.00192    0.00785   -0.01400
 70 O     0.00192    0.00785   -0.01400
 71 O    -0.00000    0.04350   -0.08404
 72 O     0.00000   -0.44821    1.88244
 73 N    -0.00000    0.43046   -1.84126
 74 O     0.00000   -0.68925   -2.77491
 75 N    -0.00000    0.76345    2.70927

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.440194   16.683866    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.055993   17.876791    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.442613   18.124372    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303557   -0.044299   17.987805    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253792   -0.044299   17.987805    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.419310   19.284013    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.459456   19.995393    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.139297   21.521846    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.395981   21.115212    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508843   -0.095303   21.471762    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048507   -0.095303   21.471762    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393943   22.617634    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.435147   16.683821    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.926713   17.877693    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438283   18.122011    ( 0.0000,  0.0000,  0.0000)
  39 O      1.305819    2.944739   17.992721    ( 0.0000,  0.0000,  0.0000)
  40 O      5.251531    2.944739   17.992721    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.427072   19.291449    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.438308   20.008423    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.843855   21.519806    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.383594   21.120867    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511224    2.885481   21.456934    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046125    2.885481   21.456934    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.371374   22.614927    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.408302   16.683077    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.905117   17.867290    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.415249   18.130046    ( 0.0000,  0.0000,  0.0000)
  63 O      1.299888    5.928599   17.984071    ( 0.0000,  0.0000,  0.0000)
  64 O      5.257461    5.928599   17.984071    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.399013   19.289561    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.423335   19.995961    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.824626   21.527249    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.364975   21.106264    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508223    5.874570   21.470759    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049126    5.874570   21.470759    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.356923   22.615534    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.611158   25.550454    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.865030   24.444557    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.216630   25.547202    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.911190   24.388180    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:23:31  -3.90   +inf  -622.334601    3      1      
iter:   2  04:26:06  -4.67  -3.87  -622.330856    3      1      
iter:   3  04:28:40  -4.73  -4.03  -622.326115    3      1      
iter:   4  04:31:14  -5.21  -4.13  -622.330292    3      1      
iter:   5  04:33:47  -5.32  -4.15  -622.328024    3      1      
iter:   6  04:36:21  -5.46  -4.37  -622.326538    3      1      
iter:   7  04:38:54  -5.85  -4.47  -622.327617    2      1      
iter:   8  04:41:27  -6.09  -4.66  -622.326808    2      1      
iter:   9  04:44:01  -6.49  -4.78  -622.327129    2      1      
iter:  10  04:46:34  -6.78  -5.00  -622.327082    2      1      
iter:  11  04:49:08  -7.19  -5.11  -622.327077    2      1      
iter:  12  04:51:42  -7.33  -5.16  -622.327096    2      1      
iter:  13  04:54:16  -7.64  -5.30  -622.327082    2      1      

Converged after 13 iterations.

Dipole moment: (-53.306852, -7.640734, 0.506736) |e|*Ang

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

Kinetic:       +667.849381
Potential:     -828.046228
External:        +0.000000
XC:            -494.254518
Entropy (-ST):   -0.181795
Local:          +32.215181
--------------------------
Free energy:   -622.417979
Extrapolated:  -622.327082

Fermi level: -5.53296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.46856    0.22220
  0   298     -5.71645    0.19163
  0   299     -5.32366    0.02440
  0   300     -5.26673    0.01450

  1   297     -6.49418    0.44441
  1   298     -5.71424    0.38209
  1   299     -5.32391    0.04890
  1   300     -5.04936    0.00350



Forces in eV/Ang:
  0 O     0.00000   -0.00035    2.34001
  1 Ti    0.00000   -0.00066   -3.83200
  2 Ti    0.00000   -0.00098    2.87157
  3 O    -2.47130    0.00052   -0.90885
  4 O     2.47130    0.00052   -0.90885
  5 O     0.00000   -0.00820    1.61354
  6 O    -0.00000    0.00439   -1.38889
  7 Ti    0.00000   -0.03633    1.87727
  8 Ti    0.00000   -0.02773   -1.63135
  9 O    -0.94431   -0.02951    0.25002
 10 O     0.94431   -0.02951    0.25002
 11 O     0.00000   -0.04956   -0.77760
 12 O    -0.00000    0.17542    0.04842
 13 Ti    0.00000   -0.00597   -0.05381
 14 Ti   -0.00000    0.14226   -0.01678
 15 O    -0.04772    0.06720   -0.00706
 16 O     0.04772    0.06720   -0.00706
 17 O    -0.00000    0.08051    0.08615
 18 O     0.00000   -0.06568   -0.00903
 19 Ti    0.00000   -0.03385    0.14549
 20 Ti   -0.00000    0.09119   -0.03543
 21 O    -0.01006    0.05458   -0.02395
 22 O     0.01006    0.05458   -0.02395
 23 O     0.00000   -0.04992   -0.08203
 24 O     0.00000   -0.00187    2.34061
 25 Ti    0.00000   -0.00075   -3.83560
 26 Ti   -0.00000    0.00033    2.87094
 27 O    -2.47099    0.00013   -0.90876
 28 O     2.47099    0.00013   -0.90876
 29 O     0.00000   -0.00917    1.61980
 30 O     0.00000   -0.01094   -1.38650
 31 Ti    0.00000   -0.01141    1.85288
 32 Ti   -0.00000    0.00296   -1.67812
 33 O    -0.94474   -0.02624    0.26439
 34 O     0.94474   -0.02624    0.26439
 35 O     0.00000   -0.07566   -0.76692
 36 O     0.00000   -0.15743    0.00531
 37 Ti    0.00000   -0.04453    0.02498
 38 Ti    0.00000   -0.09169    0.08946
 39 O    -0.01080   -0.00658   -0.03776
 40 O     0.01080   -0.00658   -0.03776
 41 O     0.00000   -0.10092    0.00229
 42 O    -0.00000    0.01171   -0.17903
 43 Ti   -0.00000    0.01086    0.01392
 44 Ti   -0.00000    0.03815   -0.01517
 45 O    -0.03489    0.05148   -0.03198
 46 O     0.03489    0.05148   -0.03198
 47 O     0.00000   -0.02406    0.03221
 48 O     0.00000   -0.00166    2.33962
 49 Ti   -0.00000    0.00566   -3.83400
 50 Ti    0.00000    0.00000    2.87374
 51 O    -2.47118   -0.00115   -0.90883
 52 O     2.47118   -0.00115   -0.90883
 53 O     0.00000   -0.01078    1.60895
 54 O     0.00000   -0.00603   -1.39340
 55 Ti   -0.00000    0.04323    1.87190
 56 Ti   -0.00000    0.00041   -1.62613
 57 O    -0.94263   -0.04160    0.25060
 58 O     0.94263   -0.04160    0.25060
 59 O     0.00000   -0.05804   -0.85489
 60 O    -0.00000    0.04940    0.01527
 61 Ti   -0.00000    0.06991    0.05191
 62 Ti    0.00000   -0.02058   -0.07093
 63 O     0.03166   -0.07036    0.02834
 64 O    -0.03166   -0.07036    0.02834
 65 O     0.00000   -0.02758   -0.09914
 66 O     0.00000   -0.00528    0.08997
 67 Ti    0.00000   -0.03953    0.02360
 68 Ti    0.00000   -0.03590    0.09413
 69 O    -0.00161    0.01221   -0.01710
 70 O     0.00161    0.01221   -0.01710
 71 O    -0.00000    0.03817   -0.08652
 72 O     0.00000   -0.44738    1.79694
 73 N    -0.00000    0.40373   -1.74100
 74 O     0.00000   -0.70948   -2.87737
 75 N    -0.00000    0.78647    2.78424

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.439624   16.683827    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.056462   17.877000    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.441949   18.124803    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303645   -0.044557   17.987753    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253705   -0.044557   17.987753    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.419065   19.284015    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.459352   19.995404    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.138847   21.521854    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.395372   21.115354    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508910   -0.095700   21.471816    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048439   -0.095700   21.471816    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393581   22.617850    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.435670   16.683468    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.926302   17.877487    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438367   18.121776    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306121    2.944863   17.993048    ( 0.0000,  0.0000,  0.0000)
  40 O      5.251228    2.944863   17.993048    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.427232   19.291589    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.436821   20.008843    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.844268   21.519887    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.383195   21.121118    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511245    2.885036   21.457278    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046104    2.885036   21.457278    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.371591   22.614933    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.408036   16.683086    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.904742   17.866995    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.415040   18.130140    ( 0.0000,  0.0000,  0.0000)
  63 O      1.299700    5.928971   17.983785    ( 0.0000,  0.0000,  0.0000)
  64 O      5.257649    5.928971   17.983785    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.399360   19.289721    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.422682   19.995549    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.824851   21.526917    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.364644   21.106277    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508203    5.874247   21.470909    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049146    5.874247   21.470909    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.357139   22.615207    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.613656   25.548934    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.865861   24.443174    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.215576   25.545006    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.910671   24.384232    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:16:09  -3.83   +inf  -622.323624    3      1      
iter:   2  05:18:43  -4.52  -4.04  -622.322101    3      1      
iter:   3  05:21:17  -4.85  -4.13  -622.320270    3      1      
iter:   4  05:23:51  -5.20  -4.25  -622.321728    2      1      
iter:   5  05:26:24  -5.48  -4.40  -622.321640    2      1      
iter:   6  05:28:57  -5.96  -4.43  -622.321137    2      1      
iter:   7  05:31:30  -5.58  -4.53  -622.321146    2      1      
iter:   8  05:34:04  -6.04  -4.81  -622.321149    2      1      
iter:   9  05:36:36  -6.24  -4.89  -622.321140    2      1      
iter:  10  05:39:10  -6.50  -5.13  -622.321128    2      1      
iter:  11  05:41:43  -6.60  -5.26  -622.321122    2      1      
iter:  12  05:44:17  -6.89  -5.29  -622.321122    2      1      
iter:  13  05:46:51  -6.82  -5.26  -622.321123    2      1      
iter:  14  05:49:25  -7.05  -5.31  -622.321153    2      1      
iter:  15  05:51:58  -7.21  -5.36  -622.321152    1      1      
iter:  16  05:54:32  -7.34  -5.38  -622.321151    2      1      
iter:  17  05:57:07  -6.90  -5.45  -622.321146    2      1      
iter:  18  05:59:41  -7.52  -5.30  -622.321160    2      1      

Converged after 18 iterations.

Dipole moment: (-53.306976, -7.539149, 0.503625) |e|*Ang

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

Kinetic:       +667.735218
Potential:     -827.951462
External:        +0.000000
XC:            -494.230608
Entropy (-ST):   -0.180797
Local:          +32.216090
--------------------------
Free energy:   -622.411559
Extrapolated:  -622.321160

Fermi level: -5.53740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.47141    0.22220
  0   298     -5.72172    0.19185
  0   299     -5.32752    0.02427
  0   300     -5.26974    0.01430

  1   297     -6.49701    0.44441
  1   298     -5.71950    0.38253
  1   299     -5.32778    0.04865
  1   300     -5.05228    0.00345



Forces in eV/Ang:
  0 O     0.00000   -0.00039    2.34007
  1 Ti    0.00000   -0.00073   -3.83189
  2 Ti    0.00000   -0.00102    2.87198
  3 O    -2.47162    0.00052   -0.90887
  4 O     2.47162    0.00052   -0.90887
  5 O     0.00000   -0.00828    1.61325
  6 O    -0.00000    0.00473   -1.38974
  7 Ti    0.00000   -0.03662    1.87907
  8 Ti    0.00000   -0.02891   -1.63101
  9 O    -0.94448   -0.02977    0.24961
 10 O     0.94448   -0.02977    0.24961
 11 O     0.00000   -0.04910   -0.77822
 12 O    -0.00000    0.18301    0.05012
 13 Ti    0.00000   -0.00385   -0.05464
 14 Ti   -0.00000    0.15052   -0.01869
 15 O    -0.05059    0.07219   -0.00636
 16 O     0.05059    0.07219   -0.00636
 17 O    -0.00000    0.08314    0.08706
 18 O     0.00000   -0.06879   -0.00907
 19 Ti    0.00000   -0.03628    0.14863
 20 Ti   -0.00000    0.09914   -0.03647
 21 O    -0.01131    0.05832   -0.02432
 22 O     0.01131    0.05832   -0.02432
 23 O     0.00000   -0.04734   -0.08547
 24 O     0.00000   -0.00187    2.34063
 25 Ti    0.00000   -0.00059   -3.83547
 26 Ti   -0.00000    0.00037    2.87126
 27 O    -2.47134    0.00014   -0.90879
 28 O     2.47134    0.00014   -0.90879
 29 O     0.00000   -0.00912    1.61894
 30 O     0.00000   -0.01101   -1.38709
 31 Ti    0.00000   -0.01379    1.85314
 32 Ti   -0.00000    0.00396   -1.67906
 33 O    -0.94475   -0.02631    0.26464
 34 O     0.94475   -0.02631    0.26464
 35 O     0.00000   -0.07620   -0.76443
 36 O     0.00000   -0.16360    0.00861
 37 Ti    0.00000   -0.04500    0.02703
 38 Ti    0.00000   -0.09783    0.09161
 39 O    -0.01354   -0.00678   -0.04093
 40 O     0.01354   -0.00678   -0.04093
 41 O     0.00000   -0.10334   -0.00003
 42 O    -0.00000    0.00760   -0.18515
 43 Ti   -0.00000    0.01315    0.01675
 44 Ti   -0.00000    0.04051   -0.01524
 45 O    -0.03520    0.05360   -0.03192
 46 O     0.03520    0.05360   -0.03192
 47 O     0.00000   -0.02628    0.03052
 48 O     0.00000   -0.00163    2.33968
 49 Ti   -0.00000    0.00558   -3.83379
 50 Ti    0.00000   -0.00001    2.87425
 51 O    -2.47151   -0.00116   -0.90887
 52 O     2.47151   -0.00116   -0.90887
 53 O     0.00000   -0.01084    1.60871
 54 O     0.00000   -0.00631   -1.39435
 55 Ti   -0.00000    0.04580    1.87213
 56 Ti   -0.00000    0.00056   -1.62591
 57 O    -0.94221   -0.04152    0.25011
 58 O     0.94221   -0.04152    0.25011
 59 O     0.00000   -0.05816   -0.85811
 60 O    -0.00000    0.05331    0.01468
 61 Ti   -0.00000    0.07074    0.05452
 62 Ti    0.00000   -0.02131   -0.07319
 63 O     0.03396   -0.07704    0.02985
 64 O    -0.03396   -0.07704    0.02985
 65 O     0.00000   -0.02957   -0.10097
 66 O     0.00000   -0.00433    0.09661
 67 Ti    0.00000   -0.04172    0.02799
 68 Ti    0.00000   -0.03617    0.09619
 69 O    -0.00102    0.01502   -0.01911
 70 O     0.00102    0.01502   -0.01911
 71 O    -0.00000    0.03450   -0.08709
 72 O     0.00000   -0.47401    1.84964
 73 N    -0.00000    0.41472   -1.78891
 74 O     0.00000   -0.72964   -2.96512
 75 N    -0.00000    0.79822    2.85707

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.439183   16.683851    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.056812   17.877124    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.441353   18.125211    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303702   -0.044722   17.987657    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253647   -0.044722   17.987657    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.418738   19.284055    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.459287   19.995381    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.138490   21.522037    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.394710   21.115481    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508932   -0.096121   21.471908    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048418   -0.096121   21.471908    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393134   22.618069    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.436177   16.683120    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.926002   17.877401    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438459   18.121589    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306444    2.945079   17.993398    ( 0.0000,  0.0000,  0.0000)
  40 O      5.250906    2.945079   17.993398    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.427441   19.291772    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.435385   20.009296    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.844644   21.519941    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.382753   21.121392    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511254    2.884598   21.457653    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046095    2.884598   21.457653    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.371764   22.615017    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.407788   16.683119    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.904508   17.866710    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.414868   18.130246    ( 0.0000,  0.0000,  0.0000)
  63 O      1.299514    5.929420   17.983536    ( 0.0000,  0.0000,  0.0000)
  64 O      5.257836    5.929420   17.983536    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.399881   19.289856    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.422192   19.995277    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.824961   21.526586    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.364266   21.106300    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508206    5.873840   21.471064    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049144    5.873840   21.471064    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.357317   22.614911    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.615721   25.548186    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.866797   24.441470    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.214449   25.542602    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.910299   24.381002    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:06:20  -3.97   +inf  -622.323911    3      1      
iter:   2  06:08:54  -4.76  -4.03  -622.321867    3      1      
iter:   3  06:11:28  -5.06  -4.15  -622.319696    3      1      
iter:   4  06:14:02  -5.35  -4.27  -622.320985    2      1      
iter:   5  06:16:35  -5.34  -4.43  -622.320360    2      1      
iter:   6  06:19:09  -5.93  -4.53  -622.319807    2      1      
iter:   7  06:21:43  -5.92  -4.60  -622.320236    2      1      
iter:   8  06:24:17  -6.54  -4.87  -622.320074    2      1      
iter:   9  06:26:51  -6.71  -4.99  -622.320097    2      1      
iter:  10  06:29:24  -7.09  -5.17  -622.320117    2      1      
iter:  11  06:31:58  -7.35  -5.25  -622.320118    1      1      
iter:  12  06:34:32  -7.63  -5.30  -622.320128    2      1      

Converged after 12 iterations.

Dipole moment: (-53.307103, -7.447876, 0.499439) |e|*Ang

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

Kinetic:       +667.562256
Potential:     -827.811226
External:        +0.000000
XC:            -494.196139
Entropy (-ST):   -0.179874
Local:          +32.214919
--------------------------
Free energy:   -622.410065
Extrapolated:  -622.320128

Fermi level: -5.54279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.47523    0.22220
  0   298     -5.72786    0.19204
  0   299     -5.33242    0.02416
  0   300     -5.27390    0.01414

  1   297     -6.50083    0.44441
  1   298     -5.72564    0.38293
  1   299     -5.33268    0.04844
  1   300     -5.05627    0.00340



Forces in eV/Ang:
  0 O     0.00000   -0.00040    2.34016
  1 Ti    0.00000   -0.00076   -3.83182
  2 Ti    0.00000   -0.00103    2.87259
  3 O    -2.47190    0.00056   -0.90887
  4 O     2.47190    0.00056   -0.90887
  5 O     0.00000   -0.00833    1.61325
  6 O    -0.00000    0.00518   -1.39078
  7 Ti    0.00000   -0.03717    1.88107
  8 Ti    0.00000   -0.02952   -1.63011
  9 O    -0.94488   -0.02988    0.24941
 10 O     0.94488   -0.02988    0.24941
 11 O     0.00000   -0.04779   -0.77831
 12 O    -0.00000    0.18958    0.05044
 13 Ti    0.00000   -0.00231   -0.05491
 14 Ti   -0.00000    0.15953   -0.02124
 15 O    -0.05294    0.07649   -0.00569
 16 O     0.05294    0.07649   -0.00569
 17 O    -0.00000    0.08743    0.08759
 18 O     0.00000   -0.07097   -0.00838
 19 Ti    0.00000   -0.03847    0.14725
 20 Ti   -0.00000    0.10645   -0.03519
 21 O    -0.01224    0.06117   -0.02547
 22 O     0.01224    0.06117   -0.02547
 23 O     0.00000   -0.04072   -0.09062
 24 O     0.00000   -0.00192    2.34068
 25 Ti    0.00000   -0.00037   -3.83532
 26 Ti   -0.00000    0.00040    2.87182
 27 O    -2.47163    0.00016   -0.90880
 28 O     2.47163    0.00016   -0.90880
 29 O     0.00000   -0.00909    1.61824
 30 O     0.00000   -0.01120   -1.38774
 31 Ti    0.00000   -0.01568    1.85405
 32 Ti   -0.00000    0.00424   -1.67980
 33 O    -0.94485   -0.02641    0.26508
 34 O     0.94485   -0.02641    0.26508
 35 O     0.00000   -0.07731   -0.76185
 36 O     0.00000   -0.16913    0.01203
 37 Ti    0.00000   -0.04407    0.02751
 38 Ti    0.00000   -0.10337    0.09489
 39 O    -0.01680   -0.00701   -0.04452
 40 O     0.01680   -0.00701   -0.04452
 41 O     0.00000   -0.10578   -0.00195
 42 O    -0.00000    0.00559   -0.19178
 43 Ti   -0.00000    0.00813    0.02274
 44 Ti   -0.00000    0.04202   -0.01749
 45 O    -0.03502    0.05469   -0.03249
 46 O     0.03502    0.05469   -0.03249
 47 O     0.00000   -0.02844    0.02891
 48 O     0.00000   -0.00158    2.33977
 49 Ti   -0.00000    0.00541   -3.83355
 50 Ti    0.00000   -0.00003    2.87494
 51 O    -2.47183   -0.00122   -0.90889
 52 O     2.47183   -0.00122   -0.90889
 53 O     0.00000   -0.01088    1.60850
 54 O     0.00000   -0.00658   -1.39531
 55 Ti   -0.00000    0.04810    1.87244
 56 Ti   -0.00000    0.00078   -1.62576
 57 O    -0.94168   -0.04137    0.24931
 58 O     0.94168   -0.04137    0.24931
 59 O     0.00000   -0.05802   -0.86175
 60 O    -0.00000    0.05738    0.01306
 61 Ti   -0.00000    0.07065    0.06026
 62 Ti    0.00000   -0.01948   -0.07406
 63 O     0.03663   -0.08464    0.03193
 64 O    -0.03663   -0.08464    0.03193
 65 O     0.00000   -0.03311   -0.10224
 66 O     0.00000   -0.00454    0.10137
 67 Ti    0.00000   -0.04049    0.03168
 68 Ti    0.00000   -0.03528    0.09819
 69 O    -0.00065    0.01841   -0.02149
 70 O     0.00065    0.01841   -0.02149
 71 O    -0.00000    0.02815   -0.08643
 72 O     0.00000   -0.47451    1.77989
 73 N    -0.00000    0.39797   -1.71618
 74 O     0.00000   -0.73225   -3.00186
 75 N    -0.00000    0.80635    2.91677

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.438865   16.683878    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057148   17.877242    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.440867   18.125586    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303725   -0.044833   17.987567    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253624   -0.044833   17.987567    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.418379   19.284049    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.459215   19.995367    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.138149   21.522181    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.394072   21.115576    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508955   -0.096532   21.472005    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048394   -0.096532   21.472005    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.392765   22.618258    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.436601   16.682820    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.925694   17.877310    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438471   18.121416    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306767    2.945328   17.993728    ( 0.0000,  0.0000,  0.0000)
  40 O      5.250583    2.945328   17.993728    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.427685   19.291968    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.433943   20.009662    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.844995   21.520038    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.382277   21.121605    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511252    2.884108   21.458048    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046098    2.884108   21.458048    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.371904   22.615113    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.407600   16.683124    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.904277   17.866442    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.414689   18.130342    ( 0.0000,  0.0000,  0.0000)
  63 O      1.299368    5.929784   17.983287    ( 0.0000,  0.0000,  0.0000)
  64 O      5.257981    5.929784   17.983287    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.400395   19.289996    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.421676   19.995086    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.825086   21.526252    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.363885   21.106367    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508212    5.873426   21.471189    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049137    5.873426   21.471189    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.357424   22.614611    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.617811   25.547066    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.867719   24.439961    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.213323   25.540246    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.909996   24.377825    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:56:08  -4.00   +inf  -622.319297    3      1      
iter:   2  06:58:42  -4.79  -4.17  -622.318502    2      1      
iter:   3  07:01:16  -5.17  -4.24  -622.317598    2      1      
iter:   4  07:03:50  -5.34  -4.39  -622.318149    2      1      
iter:   5  07:06:23  -5.49  -4.55  -622.318124    2      1      
iter:   6  07:08:56  -6.14  -4.60  -622.317877    2      1      
iter:   7  07:11:28  -6.07  -4.75  -622.317960    2      1      
iter:   8  07:14:01  -6.59  -4.99  -622.317961    2      1      
iter:   9  07:16:35  -6.81  -5.10  -622.317987    2      1      
iter:  10  07:19:08  -7.13  -5.24  -622.317982    2      1      
iter:  11  07:21:42  -7.44  -5.33  -622.317968    2      1      

Converged after 11 iterations.

Dipole moment: (-53.307213, -7.368254, 0.496858) |e|*Ang

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

Kinetic:       +667.462688
Potential:     -827.728835
External:        +0.000000
XC:            -494.177904
Entropy (-ST):   -0.179092
Local:          +32.215629
--------------------------
Free energy:   -622.407513
Extrapolated:  -622.317968

Fermi level: -5.54619

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.47762    0.22220
  0   298     -5.73194    0.19222
  0   299     -5.33525    0.02404
  0   300     -5.27636    0.01402

  1   297     -6.50320    0.44441
  1   298     -5.72973    0.38329
  1   299     -5.33551    0.04820
  1   300     -5.05869    0.00337



Forces in eV/Ang:
  0 O     0.00000   -0.00043    2.34022
  1 Ti    0.00000   -0.00077   -3.83202
  2 Ti    0.00000   -0.00101    2.87263
  3 O    -2.47217    0.00058   -0.90902
  4 O     2.47217    0.00058   -0.90902
  5 O     0.00000   -0.00834    1.61298
  6 O    -0.00000    0.00549   -1.39150
  7 Ti    0.00000   -0.03741    1.88232
  8 Ti    0.00000   -0.03001   -1.62996
  9 O    -0.94521   -0.02997    0.24909
 10 O     0.94521   -0.02997    0.24909
 11 O     0.00000   -0.04669   -0.77810
 12 O    -0.00000    0.19426    0.05035
 13 Ti    0.00000   -0.00063   -0.05549
 14 Ti   -0.00000    0.16664   -0.02367
 15 O    -0.05462    0.07971   -0.00471
 16 O     0.05462    0.07971   -0.00471
 17 O    -0.00000    0.09292    0.08892
 18 O     0.00000   -0.07301   -0.00737
 19 Ti    0.00000   -0.04077    0.14637
 20 Ti   -0.00000    0.11346   -0.03416
 21 O    -0.01266    0.06421   -0.02609
 22 O     0.01266    0.06421   -0.02609
 23 O     0.00000   -0.03527   -0.09433
 24 O     0.00000   -0.00195    2.34070
 25 Ti    0.00000   -0.00018   -3.83539
 26 Ti   -0.00000    0.00040    2.87180
 27 O    -2.47190    0.00017   -0.90895
 28 O     2.47190    0.00017   -0.90895
 29 O     0.00000   -0.00910    1.61742
 30 O     0.00000   -0.01131   -1.38813
 31 Ti    0.00000   -0.01739    1.85431
 32 Ti   -0.00000    0.00444   -1.68088
 33 O    -0.94492   -0.02649    0.26524
 34 O     0.94492   -0.02649    0.26524
 35 O     0.00000   -0.07810   -0.75988
 36 O     0.00000   -0.17483    0.01559
 37 Ti    0.00000   -0.04286    0.02858
 38 Ti    0.00000   -0.10709    0.09774
 39 O    -0.02096   -0.00877   -0.04853
 40 O     0.02096   -0.00877   -0.04853
 41 O     0.00000   -0.10962   -0.00480
 42 O    -0.00000    0.00884   -0.19654
 43 Ti   -0.00000    0.00599    0.02711
 44 Ti   -0.00000    0.04401   -0.01791
 45 O    -0.03491    0.05675   -0.03361
 46 O     0.03491    0.05675   -0.03361
 47 O     0.00000   -0.02980    0.02651
 48 O     0.00000   -0.00154    2.33981
 49 Ti   -0.00000    0.00523   -3.83358
 50 Ti    0.00000   -0.00005    2.87500
 51 O    -2.47213   -0.00124   -0.90904
 52 O     2.47213   -0.00124   -0.90904
 53 O     0.00000   -0.01091    1.60814
 54 O     0.00000   -0.00680   -1.39601
 55 Ti   -0.00000    0.04996    1.87225
 56 Ti   -0.00000    0.00091   -1.62626
 57 O    -0.94125   -0.04122    0.24859
 58 O     0.94125   -0.04122    0.24859
 59 O     0.00000   -0.05798   -0.86451
 60 O    -0.00000    0.06068    0.01195
 61 Ti   -0.00000    0.07065    0.06496
 62 Ti    0.00000   -0.01803   -0.07480
 63 O     0.03888   -0.09142    0.03429
 64 O    -0.03888   -0.09142    0.03429
 65 O     0.00000   -0.03773   -0.10333
 66 O     0.00000   -0.00240    0.10568
 67 Ti    0.00000   -0.04174    0.03547
 68 Ti    0.00000   -0.03525    0.09892
 69 O    -0.00042    0.02276   -0.02376
 70 O     0.00042    0.02276   -0.02376
 71 O    -0.00000    0.02356   -0.08496
 72 O     0.00000   -0.48457    1.76316
 73 N    -0.00000    0.39517   -1.71723
 74 O     0.00000   -0.73489   -3.03646
 75 N    -0.00000    0.81130    2.98437

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.438600   16.683966    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057451   17.877233    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.440503   18.125939    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303751   -0.044898   17.987420    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253598   -0.044898   17.987420    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.418223   19.284249    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.459065   19.995384    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.137902   21.522430    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.393531   21.115747    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508962   -0.096912   21.472060    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048387   -0.096912   21.472060    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.392327   22.618407    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.436939   16.682514    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.925454   17.877279    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438459   18.121342    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307046    2.945528   17.993997    ( 0.0000,  0.0000,  0.0000)
  40 O      5.250304    2.945528   17.993997    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.427693   19.292140    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.432541   20.009977    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.845250   21.520074    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.381859   21.121783    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511266    2.883796   21.458356    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046083    2.883796   21.458356    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.372011   22.615256    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.407422   16.683162    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.904134   17.866298    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.414564   18.130378    ( 0.0000,  0.0000,  0.0000)
  63 O      1.299241    5.930148   17.983119    ( 0.0000,  0.0000,  0.0000)
  64 O      5.258108    5.930148   17.983119    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.400856   19.290028    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.421256   19.994981    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.825143   21.525911    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.363558   21.106431    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508226    5.873083   21.471337    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049123    5.873083   21.471337    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.357492   22.614339    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.619690   25.546247    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.868934   24.437818    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.212200   25.537554    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.909917   24.375543    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:43:40  -3.96   +inf  -622.323149    3      1      
iter:   2  07:46:13  -4.65  -4.13  -622.322518    2      1      
iter:   3  07:48:47  -4.79  -4.19  -622.321090    2      1      
iter:   4  07:51:21  -5.65  -4.41  -622.321738    2      1      
iter:   5  07:53:55  -5.84  -4.51  -622.321770    2      1      
iter:   6  07:56:28  -5.62  -4.54  -622.321458    2      1      
iter:   7  07:59:01  -5.88  -4.83  -622.321580    2      1      
iter:   8  08:01:35  -6.10  -4.92  -622.321604    2      1      
iter:   9  08:04:08  -6.44  -5.18  -622.321610    2      1      
iter:  10  08:06:42  -6.63  -5.23  -622.321606    2      1      
iter:  11  08:09:15  -6.83  -5.28  -622.321605    1      1      
iter:  12  08:11:49  -7.02  -5.27  -622.321605    2      1      
iter:  13  08:14:23  -7.36  -5.36  -622.321615    2      1      
iter:  14  08:16:57  -7.36  -5.35  -622.321624    2      1      
iter:  15  08:19:32  -7.54  -5.35  -622.321623    2      1      

Converged after 15 iterations.

Dipole moment: (-53.307304, -7.294380, 0.494288) |e|*Ang

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

Kinetic:       +667.359607
Potential:     -827.646097
External:        +0.000000
XC:            -494.161671
Entropy (-ST):   -0.178253
Local:          +32.215665
--------------------------
Free energy:   -622.410749
Extrapolated:  -622.321623

Fermi level: -5.54958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.48002    0.22220
  0   298     -5.73608    0.19242
  0   299     -5.33802    0.02391
  0   300     -5.27890    0.01391

  1   297     -6.50559    0.44441
  1   298     -5.73387    0.38368
  1   299     -5.33828    0.04793
  1   300     -5.06116    0.00334



Forces in eV/Ang:
  0 O     0.00000   -0.00048    2.34030
  1 Ti    0.00000   -0.00083   -3.83206
  2 Ti    0.00000   -0.00100    2.87277
  3 O    -2.47231    0.00057   -0.90902
  4 O     2.47231    0.00057   -0.90902
  5 O     0.00000   -0.00843    1.61306
  6 O    -0.00000    0.00561   -1.39205
  7 Ti    0.00000   -0.03712    1.88385
  8 Ti    0.00000   -0.03027   -1.62994
  9 O    -0.94547   -0.03014    0.24911
 10 O     0.94547   -0.03014    0.24911
 11 O     0.00000   -0.04627   -0.77959
 12 O    -0.00000    0.19733    0.04981
 13 Ti   -0.00000    0.00146   -0.05261
 14 Ti   -0.00000    0.16847   -0.02315
 15 O    -0.05629    0.08256   -0.00360
 16 O     0.05629    0.08256   -0.00360
 17 O    -0.00000    0.09333    0.08668
 18 O     0.00000   -0.07440   -0.00870
 19 Ti    0.00000   -0.04181    0.14645
 20 Ti   -0.00000    0.11821   -0.03168
 21 O    -0.01362    0.06598   -0.02635
 22 O     0.01362    0.06598   -0.02635
 23 O     0.00000   -0.03148   -0.09576
 24 O     0.00000   -0.00195    2.34071
 25 Ti   -0.00000    0.00010   -3.83528
 26 Ti   -0.00000    0.00041    2.87192
 27 O    -2.47207    0.00017   -0.90898
 28 O     2.47207    0.00017   -0.90898
 29 O     0.00000   -0.00905    1.61649
 30 O     0.00000   -0.01130   -1.38856
 31 Ti    0.00000   -0.01912    1.85465
 32 Ti   -0.00000    0.00526   -1.68041
 33 O    -0.94491   -0.02682    0.26523
 34 O     0.94491   -0.02682    0.26523
 35 O     0.00000   -0.07828   -0.75792
 36 O     0.00000   -0.17556    0.01849
 37 Ti    0.00000   -0.04270    0.03026
 38 Ti    0.00000   -0.11011    0.09711
 39 O    -0.02314   -0.00824   -0.04986
 40 O     0.02314   -0.00824   -0.04986
 41 O     0.00000   -0.10871   -0.00707
 42 O    -0.00000    0.00744   -0.19641
 43 Ti   -0.00000    0.00681    0.02978
 44 Ti   -0.00000    0.04605   -0.01766
 45 O    -0.03436    0.05794   -0.03214
 46 O     0.03436    0.05794   -0.03214
 47 O     0.00000   -0.03127    0.02362
 48 O     0.00000   -0.00148    2.33987
 49 Ti   -0.00000    0.00502   -3.83343
 50 Ti    0.00000   -0.00007    2.87518
 51 O    -2.47229   -0.00123   -0.90908
 52 O     2.47229   -0.00123   -0.90908
 53 O     0.00000   -0.01090    1.60817
 54 O     0.00000   -0.00693   -1.39661
 55 Ti   -0.00000    0.05133    1.87280
 56 Ti   -0.00000    0.00046   -1.62674
 57 O    -0.94103   -0.04082    0.24839
 58 O     0.94103   -0.04082    0.24839
 59 O     0.00000   -0.05815   -0.86652
 60 O    -0.00000    0.06242    0.01056
 61 Ti   -0.00000    0.06919    0.06535
 62 Ti    0.00000   -0.01783   -0.07403
 63 O     0.03980   -0.09581    0.03454
 64 O    -0.03980   -0.09581    0.03454
 65 O     0.00000   -0.03813   -0.10243
 66 O     0.00000   -0.00482    0.10586
 67 Ti    0.00000   -0.04030    0.04127
 68 Ti    0.00000   -0.03151    0.09876
 69 O    -0.00028    0.02551   -0.02473
 70 O     0.00028    0.02551   -0.02473
 71 O    -0.00000    0.01805   -0.08400
 72 O     0.00000   -0.46083    1.65421
 73 N    -0.00000    0.38700   -1.62303
 74 O     0.00000   -0.72667   -2.99798
 75 N    -0.00000    0.79707    2.97029

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.438202   16.684110    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.057712   17.877067    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.440086   18.126306    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303850   -0.045005   17.987170    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253499   -0.045005   17.987170    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.418244   19.284727    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.458965   19.995422    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.137747   21.522797    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.392951   21.116031    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508963   -0.097338   21.472082    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048387   -0.097338   21.472082    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.391724   22.618599    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.437379   16.682136    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.925365   17.877319    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438597   18.121352    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307330    2.945701   17.994299    ( 0.0000,  0.0000,  0.0000)
  40 O      5.250019    2.945701   17.994299    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.427482   19.292304    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.431255   20.010410    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.845359   21.520032    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.381470   21.122007    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511328    2.883654   21.458547    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046022    2.883654   21.458547    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.372122   22.615464    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.407165   16.683252    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.904111   17.866257    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.414540   18.130439    ( 0.0000,  0.0000,  0.0000)
  63 O      1.299077    5.930723   17.983039    ( 0.0000,  0.0000,  0.0000)
  64 O      5.258272    5.930723   17.983039    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.401359   19.289960    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.421071   19.994861    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.825090   21.525538    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.363226   21.106422    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508232    5.872762   21.471570    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049118    5.872762   21.471570    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.357631   22.614148    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.621226   25.546550    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.870159   24.435361    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.211123   25.534575    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.910034   24.373831    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:31:10  -3.60   +inf  -622.335925    3      1      
iter:   2  08:33:44  -4.17  -3.85  -622.333432    3      1      
iter:   3  08:36:18  -4.52  -3.94  -622.328330    3      1      
iter:   4  08:38:52  -5.14  -4.10  -622.331158    3      1      
iter:   5  08:41:26  -5.30  -4.26  -622.330945    2      1      
iter:   6  08:43:59  -5.31  -4.29  -622.329814    2      1      
iter:   7  08:46:32  -4.84  -4.40  -622.329892    2      1      
iter:   8  08:49:08  -5.05  -4.65  -622.329938    2      1      
iter:   9  08:51:41  -5.39  -4.78  -622.329972    2      1      
iter:  10  08:54:14  -5.54  -5.00  -622.329951    2      1      
iter:  11  08:56:48  -5.72  -5.08  -622.329954    1      1      
iter:  12  08:59:22  -5.64  -5.06  -622.329926    2      1      
iter:  13  09:01:56  -5.81  -5.02  -622.329926    2      1      
iter:  14  09:04:30  -5.81  -5.09  -622.329935    2      1      
iter:  15  09:07:05  -5.90  -5.10  -622.329945    2      1      
iter:  16  09:09:38  -6.18  -5.08  -622.329959    2      1      
iter:  17  09:12:09  -6.21  -5.03  -622.329955    2      1      
iter:  18  09:14:40  -6.31  -5.02  -622.329931    2      1      
iter:  19  09:17:10  -6.52  -4.98  -622.329953    2      1      
iter:  20  09:19:41  -6.55  -5.02  -622.329954    2      1      
iter:  21  09:22:12  -5.87  -5.01  -622.329954    2      1      
iter:  22  09:24:42  -6.72  -4.79  -622.329973    2      1      
iter:  23  09:27:12  -7.16  -4.95  -622.329971    1      1      
iter:  24  09:29:43  -7.24  -4.94  -622.329971    2      1      
iter:  25  09:32:14  -7.46  -4.93  -622.329967    2      1      

Converged after 25 iterations.

Dipole moment: (-53.307446, -7.200832, 0.489909) |e|*Ang

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

Kinetic:       +667.129733
Potential:     -827.464076
External:        +0.000000
XC:            -494.122303
Entropy (-ST):   -0.177386
Local:          +32.215372
--------------------------
Free energy:   -622.418660
Extrapolated:  -622.329967

Fermi level: -5.55474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.48387    0.22220
  0   298     -5.74194    0.19260
  0   299     -5.34267    0.02380
  0   300     -5.28339    0.01382

  1   297     -6.50943    0.44441
  1   298     -5.73973    0.38405
  1   299     -5.34293    0.04771
  1   300     -5.06531    0.00330



Forces in eV/Ang:
  0 O     0.00000   -0.00050    2.34032
  1 Ti    0.00000   -0.00090   -3.83168
  2 Ti    0.00000   -0.00105    2.87448
  3 O    -2.47223    0.00059   -0.90886
  4 O     2.47223    0.00059   -0.90886
  5 O     0.00000   -0.00850    1.61333
  6 O    -0.00000    0.00579   -1.39366
  7 Ti    0.00000   -0.03738    1.88638
  8 Ti    0.00000   -0.03044   -1.62826
  9 O    -0.94597   -0.03034    0.24934
 10 O     0.94597   -0.03034    0.24934
 11 O     0.00000   -0.04545   -0.78061
 12 O    -0.00000    0.20223    0.04916
 13 Ti   -0.00000    0.00370   -0.04925
 14 Ti   -0.00000    0.17382   -0.02492
 15 O    -0.05899    0.08649   -0.00221
 16 O     0.05899    0.08649   -0.00221
 17 O    -0.00000    0.09112    0.08087
 18 O     0.00000   -0.07470   -0.01038
 19 Ti    0.00000   -0.04376    0.14449
 20 Ti   -0.00000    0.12404   -0.02855
 21 O    -0.01463    0.06799   -0.02721
 22 O     0.01463    0.06799   -0.02721
 23 O     0.00000   -0.02169   -0.09943
 24 O     0.00000   -0.00201    2.34066
 25 Ti   -0.00000    0.00048   -3.83468
 26 Ti   -0.00000    0.00049    2.87361
 27 O    -2.47203    0.00016   -0.90885
 28 O     2.47203    0.00016   -0.90885
 29 O     0.00000   -0.00904    1.61546
 30 O     0.00000   -0.01134   -1.38998
 31 Ti    0.00000   -0.02069    1.85634
 32 Ti   -0.00000    0.00587   -1.67861
 33 O    -0.94505   -0.02727    0.26564
 34 O     0.94505   -0.02727    0.26564
 35 O     0.00000   -0.07868   -0.75564
 36 O     0.00000   -0.17767    0.02347
 37 Ti    0.00000   -0.04238    0.03148
 38 Ti    0.00000   -0.11499    0.09683
 39 O    -0.02677   -0.00747   -0.05234
 40 O     0.02677   -0.00747   -0.05234
 41 O     0.00000   -0.10482   -0.01059
 42 O    -0.00000    0.01262   -0.20019
 43 Ti   -0.00000    0.00630    0.03771
 44 Ti   -0.00000    0.04618   -0.01960
 45 O    -0.03417    0.05797   -0.03119
 46 O     0.03417    0.05797   -0.03119
 47 O     0.00000   -0.03297    0.01988
 48 O     0.00000   -0.00141    2.33990
 49 Ti   -0.00000    0.00472   -3.83270
 50 Ti    0.00000   -0.00011    2.87700
 51 O    -2.47224   -0.00124   -0.90894
 52 O     2.47224   -0.00124   -0.90894
 53 O     0.00000   -0.01086    1.60838
 54 O     0.00000   -0.00705   -1.39821
 55 Ti   -0.00000    0.05311    1.87411
 56 Ti    0.00000   -0.00005   -1.62652
 57 O    -0.94073   -0.04028    0.24804
 58 O     0.94073   -0.04028    0.24804
 59 O     0.00000   -0.05806   -0.86949
 60 O    -0.00000    0.06587    0.00787
 61 Ti   -0.00000    0.06673    0.06782
 62 Ti    0.00000   -0.01716   -0.07297
 63 O     0.04204   -0.10364    0.03496
 64 O    -0.04204   -0.10364    0.03496
 65 O     0.00000   -0.04173   -0.10092
 66 O     0.00000   -0.00703    0.10564
 67 Ti    0.00000   -0.03813    0.04869
 68 Ti    0.00000   -0.02855    0.09923
 69 O    -0.00008    0.02856   -0.02712
 70 O     0.00008    0.02856   -0.02712
 71 O    -0.00000    0.00962   -0.08331
 72 O     0.00000   -0.40713    1.40731
 73 N    -0.00000    0.33903   -1.39826
 74 O     0.00000   -0.70827   -2.92340
 75 N    -0.00000    0.77822    2.90544

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.437802   16.684219    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.058012   17.877007    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.439650   18.126693    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303933   -0.045115   17.986984    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253417   -0.045115   17.986984    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.418238   19.285080    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.458785   19.995460    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.137528   21.523085    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.392435   21.116279    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508954   -0.097723   21.472104    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048396   -0.097723   21.472104    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.391185   22.618772    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.437792   16.681772    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.925187   17.877314    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438668   18.121310    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307593    2.945843   17.994560    ( 0.0000,  0.0000,  0.0000)
  40 O      5.249756    2.945843   17.994560    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.427316   19.292448    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.429810   20.010825    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.845556   21.519995    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.381122   21.122233    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511387    2.883483   21.458783    ( 0.0000,  0.0000,  0.0000)
  46 O      2.045962    2.883483   21.458783    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.372236   22.615609    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.406920   16.683335    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.903981   17.866164    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.414469   18.130474    ( 0.0000,  0.0000,  0.0000)
  63 O      1.298916    5.931195   17.982909    ( 0.0000,  0.0000,  0.0000)
  64 O      5.258434    5.931195   17.982909    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.401801   19.289943    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.420728   19.994706    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.825116   21.525187    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.362944   21.106421    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508251    5.872472   21.471759    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049098    5.872472   21.471759    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.357734   22.613923    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.623002   25.546269    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.871565   24.432835    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.210019   25.531746    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.909998   24.371820    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:37:46  -3.56   +inf  -622.341075    3      1      
iter:   2  09:40:21  -4.14  -3.85  -622.338719    3      1      
iter:   3  09:42:56  -4.54  -3.94  -622.333902    3      1      
iter:   4  09:45:30  -5.16  -4.11  -622.336578    3      1      
iter:   5  09:48:05  -5.37  -4.30  -622.336412    2      1      
iter:   6  09:50:39  -5.37  -4.33  -622.335446    2      1      
iter:   7  09:53:13  -4.84  -4.45  -622.335266    2      1      
iter:   8  09:55:45  -5.06  -4.70  -622.335427    2      1      
iter:   9  09:58:20  -5.47  -4.80  -622.335524    2      1      
iter:  10  10:00:55  -5.66  -5.02  -622.335498    2      1      
iter:  11  10:03:29  -5.69  -5.08  -622.335443    2      1      
iter:  12  10:06:03  -5.93  -5.13  -622.335468    2      1      
iter:  13  10:08:39  -5.70  -5.14  -622.335410    2      1      
iter:  14  10:11:13  -6.08  -5.04  -622.335424    2      1      
iter:  15  10:13:48  -5.84  -5.03  -622.335438    2      1      
iter:  16  10:16:21  -6.01  -4.97  -622.335423    2      1      
iter:  17  10:18:52  -6.16  -4.97  -622.335439    1      1      
iter:  18  10:21:23  -5.90  -4.98  -622.335422    1      1      
iter:  19  10:23:53  -6.22  -4.91  -622.335439    2      1      
iter:  20  10:26:24  -6.70  -4.93  -622.335468    2      1      
iter:  21  10:28:55  -7.03  -5.00  -622.335473    2      1      
iter:  22  10:31:26  -6.13  -5.09  -622.335523    2      1      
iter:  23  10:33:57  -6.69  -5.32  -622.335510    2      1      
iter:  24  10:36:26  -6.80  -5.39  -622.335489    2      1      
iter:  25  10:38:57  -7.33  -5.48  -622.335496    2      1      
iter:  26  10:41:27  -7.34  -5.52  -622.335504    1      1      
iter:  27  10:43:59  -7.07  -5.62  -622.335504    2      1      
iter:  28  10:46:30  -7.90  -5.71  -622.335490    2      1      

Converged after 28 iterations.

Dipole moment: (-53.307541, -7.115948, 0.486197) |e|*Ang

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

Kinetic:       +666.939302
Potential:     -827.314248
External:        +0.000000
XC:            -494.089043
Entropy (-ST):   -0.176427
Local:          +32.216713
--------------------------
Free energy:   -622.423703
Extrapolated:  -622.335490

Fermi level: -5.55984

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.48744    0.22220
  0   298     -5.74788    0.19281
  0   299     -5.34715    0.02367
  0   300     -5.28680    0.01360

  1   297     -6.51299    0.44441
  1   298     -5.74566    0.38449
  1   299     -5.34741    0.04745
  1   300     -5.06883    0.00325



Forces in eV/Ang:
  0 O     0.00000   -0.00059    2.34052
  1 Ti    0.00000   -0.00090   -3.83250
  2 Ti    0.00000   -0.00101    2.87346
  3 O    -2.47281    0.00061   -0.90905
  4 O     2.47281    0.00061   -0.90905
  5 O     0.00000   -0.00862    1.61339
  6 O    -0.00000    0.00601   -1.39370
  7 Ti    0.00000   -0.03710    1.88704
  8 Ti    0.00000   -0.03043   -1.62896
  9 O    -0.94639   -0.03054    0.24902
 10 O     0.94639   -0.03054    0.24902
 11 O     0.00000   -0.04463   -0.78083
 12 O    -0.00000    0.20755    0.04831
 13 Ti   -0.00000    0.00637   -0.04606
 14 Ti   -0.00000    0.17969   -0.02608
 15 O    -0.06165    0.09012   -0.00045
 16 O     0.06165    0.09012   -0.00045
 17 O    -0.00000    0.08934    0.07614
 18 O     0.00000   -0.07586   -0.01058
 19 Ti    0.00000   -0.04544    0.14259
 20 Ti   -0.00000    0.12900   -0.02539
 21 O    -0.01494    0.07048   -0.02732
 22 O     0.01494    0.07048   -0.02732
 23 O     0.00000   -0.01177   -0.10232
 24 O     0.00000   -0.00200    2.34074
 25 Ti   -0.00000    0.00082   -3.83525
 26 Ti   -0.00000    0.00048    2.87255
 27 O    -2.47263    0.00016   -0.90904
 28 O     2.47263    0.00016   -0.90904
 29 O     0.00000   -0.00900    1.61457
 30 O     0.00000   -0.01141   -1.38970
 31 Ti    0.00000   -0.02242    1.85631
 32 Ti   -0.00000    0.00605   -1.67990
 33 O    -0.94512   -0.02762    0.26560
 34 O     0.94512   -0.02762    0.26560
 35 O     0.00000   -0.07910   -0.75335
 36 O     0.00000   -0.18179    0.02900
 37 Ti    0.00000   -0.04207    0.03213
 38 Ti    0.00000   -0.11955    0.09844
 39 O    -0.03128   -0.00778   -0.05535
 40 O     0.03128   -0.00778   -0.05535
 41 O     0.00000   -0.10078   -0.01385
 42 O    -0.00000    0.02499   -0.20550
 43 Ti   -0.00000    0.00479    0.04566
 44 Ti   -0.00000    0.04634   -0.02016
 45 O    -0.03465    0.05687   -0.03042
 46 O     0.03465    0.05687   -0.03042
 47 O     0.00000   -0.03467    0.01546
 48 O     0.00000   -0.00134    2.34007
 49 Ti   -0.00000    0.00439   -3.83325
 50 Ti    0.00000   -0.00014    2.87597
 51 O    -2.47287   -0.00127   -0.90915
 52 O     2.47287   -0.00127   -0.90915
 53 O     0.00000   -0.01085    1.60831
 54 O     0.00000   -0.00722   -1.39818
 55 Ti   -0.00000    0.05449    1.87336
 56 Ti    0.00000   -0.00030   -1.62843
 57 O    -0.94034   -0.03987    0.24720
 58 O     0.94034   -0.03987    0.24720
 59 O     0.00000   -0.05808   -0.87196
 60 O    -0.00000    0.06951    0.00508
 61 Ti   -0.00000    0.06484    0.07121
 62 Ti    0.00000   -0.01565   -0.07105
 63 O     0.04465   -0.11242    0.03585
 64 O    -0.04465   -0.11242    0.03585
 65 O     0.00000   -0.04671   -0.09941
 66 O     0.00000   -0.00660    0.10818
 67 Ti    0.00000   -0.03709    0.05556
 68 Ti    0.00000   -0.02634    0.10053
 69 O    -0.00027    0.03192   -0.03007
 70 O     0.00027    0.03192   -0.03007
 71 O    -0.00000    0.00215   -0.08182
 72 O     0.00000   -0.36222    1.20246
 73 N    -0.00000    0.28271   -1.21255
 74 O     0.00000   -0.68794   -2.86796
 75 N    -0.00000    0.75792    2.86458

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.437455   16.684298    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.058346   17.877064    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.439234   18.127099    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303986   -0.045206   17.986877    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253363   -0.045206   17.986877    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.418192   19.285278    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.458478   19.995515    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.137245   21.523287    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.391994   21.116474    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508927   -0.098048   21.472128    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048422   -0.098048   21.472128    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.390734   22.618913    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.438116   16.681438    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.924907   17.877257    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438633   18.121243    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307819    2.945939   17.994747    ( 0.0000,  0.0000,  0.0000)
  40 O      5.249531    2.945939   17.994747    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.427195   19.292571    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.428264   20.011168    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.845848   21.519964    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.380811   21.122454    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511440    2.883273   21.459069    ( 0.0000,  0.0000,  0.0000)
  46 O      2.045910    2.883273   21.459069    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.372340   22.615680    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.406705   16.683416    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.903732   17.866028    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.414355   18.130476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.298776    5.931512   17.982723    ( 0.0000,  0.0000,  0.0000)
  64 O      5.258574    5.931512   17.982723    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.402149   19.289978    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.420224   19.994570    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.825222   21.524848    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.362721   21.106451    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508294    5.872218   21.471874    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049056    5.872218   21.471874    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.357777   22.613661    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.625154   25.545242    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.873047   24.430088    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.208884   25.528966    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.909838   24.369545    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:52:05  -3.86   +inf  -622.341800    3      1      
iter:   2  10:54:40  -4.50  -4.06  -622.340535    2      1      
iter:   3  10:57:13  -4.80  -4.13  -622.338140    3      1      
iter:   4  10:59:47  -5.33  -4.29  -622.339303    2      1      
iter:   5  11:02:22  -5.47  -4.45  -622.339245    2      1      
iter:   6  11:04:56  -5.83  -4.49  -622.338828    2      1      
iter:   7  11:07:30  -5.35  -4.60  -622.338916    2      1      
iter:   8  11:10:04  -5.87  -4.84  -622.338920    2      1      
iter:   9  11:12:37  -6.09  -4.94  -622.338954    2      1      
iter:  10  11:15:11  -6.44  -5.14  -622.338966    2      1      
iter:  11  11:17:46  -6.54  -5.28  -622.338952    2      1      
iter:  12  11:20:19  -6.74  -5.34  -622.338952    1      1      
iter:  13  11:22:54  -6.78  -5.33  -622.338953    1      1      
iter:  14  11:25:29  -6.50  -5.31  -622.338950    1      1      
iter:  15  11:28:03  -6.69  -5.22  -622.338953    2      1      
iter:  16  11:30:38  -6.87  -5.21  -622.338955    2      1      
iter:  17  11:33:09  -7.13  -5.19  -622.338965    2      1      
iter:  18  11:35:39  -7.50  -5.24  -622.338960    2      1      

Converged after 18 iterations.

Dipole moment: (-53.307634, -7.044753, 0.482753) |e|*Ang

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

Kinetic:       +666.803377
Potential:     -827.204735
External:        +0.000000
XC:            -494.066105
Entropy (-ST):   -0.175463
Local:          +32.216235
--------------------------
Free energy:   -622.426691
Extrapolated:  -622.338960

Fermi level: -5.56442

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.49059    0.22220
  0   298     -5.75330    0.19302
  0   299     -5.35110    0.02354
  0   300     -5.29016    0.01345

  1   297     -6.51613    0.44441
  1   298     -5.75108    0.38492
  1   299     -5.35137    0.04718
  1   300     -5.07209    0.00321



Forces in eV/Ang:
  0 O     0.00000   -0.00062    2.34061
  1 Ti    0.00000   -0.00092   -3.83241
  2 Ti    0.00000   -0.00100    2.87394
  3 O    -2.47305    0.00062   -0.90905
  4 O     2.47305    0.00062   -0.90905
  5 O     0.00000   -0.00869    1.61340
  6 O    -0.00000    0.00622   -1.39464
  7 Ti    0.00000   -0.03673    1.88864
  8 Ti    0.00000   -0.03066   -1.62837
  9 O    -0.94683   -0.03073    0.24895
 10 O     0.94683   -0.03073    0.24895
 11 O     0.00000   -0.04404   -0.78180
 12 O    -0.00000    0.20993    0.04796
 13 Ti   -0.00000    0.00819   -0.04538
 14 Ti   -0.00000    0.18522   -0.02854
 15 O    -0.06337    0.09262    0.00057
 16 O     0.06337    0.09262    0.00057
 17 O    -0.00000    0.08908    0.07475
 18 O     0.00000   -0.07704   -0.01049
 19 Ti    0.00000   -0.04791    0.14066
 20 Ti   -0.00000    0.13375   -0.02370
 21 O    -0.01467    0.07181   -0.02829
 22 O     0.01467    0.07181   -0.02829
 23 O     0.00000   -0.00521   -0.10599
 24 O     0.00000   -0.00203    2.34078
 25 Ti   -0.00000    0.00108   -3.83501
 26 Ti   -0.00000    0.00049    2.87297
 27 O    -2.47288    0.00017   -0.90904
 28 O     2.47288    0.00017   -0.90904
 29 O     0.00000   -0.00899    1.61370
 30 O     0.00000   -0.01142   -1.39035
 31 Ti    0.00000   -0.02407    1.85731
 32 Ti   -0.00000    0.00627   -1.68013
 33 O    -0.94529   -0.02789    0.26574
 34 O     0.94529   -0.02789    0.26574
 35 O     0.00000   -0.07965   -0.75165
 36 O     0.00000   -0.18460    0.03203
 37 Ti    0.00000   -0.04129    0.03231
 38 Ti    0.00000   -0.12215    0.09937
 39 O    -0.03416   -0.00780   -0.05744
 40 O     0.03416   -0.00780   -0.05744
 41 O     0.00000   -0.09864   -0.01544
 42 O    -0.00000    0.03864   -0.20864
 43 Ti   -0.00000    0.00256    0.05153
 44 Ti   -0.00000    0.04743   -0.02194
 45 O    -0.03511    0.05655   -0.03035
 46 O     0.03511    0.05655   -0.03035
 47 O     0.00000   -0.03584    0.01334
 48 O     0.00000   -0.00128    2.34016
 49 Ti   -0.00000    0.00416   -3.83297
 50 Ti    0.00000   -0.00016    2.87646
 51 O    -2.47314   -0.00128   -0.90916
 52 O     2.47314   -0.00128   -0.90916
 53 O     0.00000   -0.01086    1.60824
 54 O     0.00000   -0.00744   -1.39897
 55 Ti   -0.00000    0.05564    1.87369
 56 Ti    0.00000   -0.00040   -1.62846
 57 O    -0.94002   -0.03951    0.24668
 58 O     0.94002   -0.03951    0.24668
 59 O     0.00000   -0.05811   -0.87409
 60 O    -0.00000    0.07215    0.00350
 61 Ti   -0.00000    0.06435    0.07417
 62 Ti    0.00000   -0.01481   -0.07036
 63 O     0.04602   -0.11796    0.03703
 64 O    -0.04602   -0.11796    0.03703
 65 O     0.00000   -0.04991   -0.09873
 66 O     0.00000   -0.00667    0.10991
 67 Ti    0.00000   -0.03650    0.06016
 68 Ti    0.00000   -0.02604    0.10063
 69 O    -0.00083    0.03371   -0.03170
 70 O     0.00083    0.03371   -0.03170
 71 O     0.00000   -0.00314   -0.08098
 72 O     0.00000   -0.33135    1.05407
 73 N    -0.00000    0.23172   -1.07071
 74 O     0.00000   -0.66926   -2.83608
 75 N    -0.00000    0.75030    2.83714

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O N               
                 N                
          O         Ti            
           Ti   O     O           
        OTi O O   TiO             
          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    1.437127   16.684393    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.058640   17.877019    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.438892   18.127473    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304036   -0.045274   17.986717    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253313   -0.045274   17.986717    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.418171   19.285603    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.458177   19.995580    ( 0.0000,  0.0000,  0.0000)
  19 Ti     0.000000   -0.137040   21.523514    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.391535   21.116694    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508936   -0.098408   21.472136    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048414   -0.098408   21.472136    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.390260   22.619041    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.438414   16.681109    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.924689   17.877221    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438623   18.121210    ( 0.0000,  0.0000,  0.0000)
  39 O      1.308049    2.946068   17.994953    ( 0.0000,  0.0000,  0.0000)
  40 O      5.249301    2.946068   17.994953    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.427038   19.292710    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.426989   20.011501    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.846050   21.519947    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.380485   21.122638    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511483    2.883053   21.459316    ( 0.0000,  0.0000,  0.0000)
  46 O      2.045866    2.883053   21.459316    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.372418   22.615782    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.406507   16.683475    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.903574   17.865943    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.414270   18.130492    ( 0.0000,  0.0000,  0.0000)
  63 O      1.298644    5.931857   17.982585    ( 0.0000,  0.0000,  0.0000)
  64 O      5.258705    5.931857   17.982585    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.402530   19.289971    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.419814   19.994509    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.825265   21.524504    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.362449   21.106470    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508306    5.871943   21.472013    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049044    5.871943   21.472013    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.357796   22.613425    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.627301   25.544403    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.874264   24.427275    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.207890   25.526074    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.909810   24.367496    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:50:13  -3.78   +inf  -622.345942    3      1      
iter:   2  11:52:48  -4.40  -4.03  -622.344866    2      1      
iter:   3  11:55:22  -4.63  -4.09  -622.342346    3      1      
iter:   4  11:57:56  -5.48  -4.30  -622.343542    2      1      
iter:   5  12:00:29  -5.72  -4.43  -622.343552    2      1      
iter:   6  12:03:03  -5.41  -4.46  -622.343115    2      1      
iter:   7  12:05:37  -5.30  -4.63  -622.343230    2      1      
iter:   8  12:08:11  -5.53  -4.83  -622.343240    2      1      
iter:   9  12:10:45  -5.92  -5.06  -622.343276    2      1      
iter:  10  12:13:19  -6.18  -5.14  -622.343258    2      1      
iter:  11  12:15:52  -6.32  -5.22  -622.343276    2      1      
iter:  12  12:18:26  -6.44  -5.15  -622.343241    1      1      
iter:  13  12:21:01  -6.81  -5.28  -622.343254    2      1      
iter:  14  12:23:35  -6.55  -5.28  -622.343231    2      1      
iter:  15  12:26:09  -6.71  -5.26  -622.343226    1      1      
iter:  16  12:28:42  -6.83  -5.25  -622.343234    2      1      
iter:  17  12:31:11  -7.02  -5.24  -622.343238    2      1      
