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

User:   hao@node044.cluster
Date:   Tue Mar 22 16:35:02 2022
Arch:   x86_64
Pid:    32139
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

Input parameters:
  h: 0.18
  kpts: [3 3 1]
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

O-setup:
  name: Oxygen
  id: 08071ca1eed670e7821b24b7eb4d558c
  Z: 8
  valence: 6
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz
  cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -24.041   0.688
    2p(4.00)    -8.984   0.598
    *s           3.170   0.688
    *p          18.228   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

Ti-setup:
  name: Titanium
  id: 1b6312fe6618ebc651a5d1ca323325ce
  Z: 22
  valence: 12
  core: 10
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz
  cutoffs: 1.22(comp), 2.23(filt), 1.02(core), lmax=2
  valence states:
                energy  radius
    3s(2.00)   -62.726   1.270
    4s(2.00)    -4.420   1.270
    3p(6.00)   -38.898   1.058
    4p(0.00)    -1.472   1.058
    3d(2.00)    -4.207   1.058
    *d          23.004   1.058

  Using partial waves for Ti as LCAO basis

N-setup:
  name: Nitrogen
  id: ee8436d228dc42b9589ef0e60c8ce05c
  Z: 7
  valence: 5
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/N.RPBE.gz
  cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -18.658   0.603
    2p(3.00)    -7.050   0.529
    *s           8.553   0.603
    *p          20.161   0.529
    *d           0.000   0.577

  Using partial waves for N as LCAO basis

Reference energy: -662607.151383

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 2

  ( 1  0  0)  (-1  0  0)
  ( 0  1  0)  ( 0  1  0)
  ( 0  0  1)  ( 0  0  1)

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/9
   1:     0.00000000    0.33333333    0.00000000          2/9
   2:     0.33333333    0.00000000    0.00000000          2/9
   3:     0.33333333    0.33333333    0.00000000          4/9

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 36*48*180 grid
  Fine grid: 72*96*360 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 72*96*360 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    6*3+1=19 point O(h^6) finite-difference Laplacian stencil;
    FFT axes: [0, 1];
    FST axes: [2].
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 137.69 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                 
          O     NN                
           Ti   O TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O   O Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        O Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.626524   25.111431    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.885366   23.980475    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.434136   24.568821    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.564617   23.718541    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:37:19  +0.73   +inf  -738.806884    4      1      
iter:   2  16:38:59  -0.12  -0.89  -698.804408    5      1      
iter:   3  16:40:40  +0.86  -0.94  -641.088027    37     1      
iter:   4  16:42:20  +0.27  -1.17  -622.100069    34     1      
iter:   5  16:44:00  -0.20  -1.31  -620.270262    30     1      
iter:   6  16:45:40  -0.09  -1.32  -645.411896    36     1      
iter:   7  16:47:21  -0.45  -1.17  -624.624172    5      1      
iter:   8  16:49:02  -0.01  -1.37  -688.135650    37     1      
iter:   9  16:50:42  -0.59  -1.01  -625.003129    5      1      
iter:  10  16:52:22  -0.90  -1.55  -622.724207    4      1      
iter:  11  16:54:04  -0.59  -1.56  -622.864275    33     1      
iter:  12  16:56:10  -0.78  -1.52  -624.107034    35     1      
iter:  13  16:57:59  -1.17  -1.80  -621.146816    33     1      
iter:  14  16:59:39  -1.22  -1.86  -620.666447    3      1      
iter:  15  17:01:19  -1.67  -2.10  -620.455500    4      1      
iter:  16  17:02:52  -1.90  -2.11  -620.452783    2      1      
iter:  17  17:04:29  -1.86  -2.13  -620.362200    3      1      
iter:  18  17:06:05  -2.06  -2.08  -620.330523    3      1      
iter:  19  17:07:41  -2.04  -2.27  -620.164153    4      1      
iter:  20  17:09:17  -1.97  -2.40  -620.102846    4      1      
iter:  21  17:10:52  -2.32  -2.43  -620.121629    3      1      
iter:  22  17:12:28  -2.60  -2.51  -620.118640    3      1      
iter:  23  17:14:04  -2.56  -2.60  -620.123273    4      1      
iter:  24  17:15:40  -2.97  -2.69  -620.097575    3      1      
iter:  25  17:17:16  -3.15  -2.73  -620.107359    3      1      
iter:  26  17:18:52  -3.33  -2.95  -620.099990    3      1      
iter:  27  17:20:28  -3.76  -2.99  -620.102817    2      1      
iter:  28  17:22:04  -3.49  -2.98  -620.117905    3      1      
iter:  29  17:23:40  -3.69  -3.03  -620.121298    3      1      
iter:  30  17:25:16  -3.58  -3.14  -620.106793    3      1      
iter:  31  17:26:52  -3.72  -3.33  -620.108493    2      1      
iter:  32  17:28:48  -4.05  -3.50  -620.106418    3      1      
iter:  33  17:30:36  -4.19  -3.52  -620.109824    2      1      
iter:  34  17:32:13  -4.48  -3.61  -620.108465    3      1      
iter:  35  17:33:49  -4.70  -3.64  -620.108861    2      1      
iter:  36  17:35:24  -5.13  -3.69  -620.108303    3      1      
iter:  37  17:37:00  -5.26  -3.99  -620.108869    3      1      
iter:  38  17:38:37  -5.42  -4.26  -620.108819    2      1      
iter:  39  17:40:13  -5.63  -4.37  -620.108950    2      1      
iter:  40  17:41:48  -5.86  -4.41  -620.108912    2      1      
iter:  41  17:43:24  -5.98  -4.48  -620.109088    2      1      
iter:  42  17:45:00  -6.16  -4.56  -620.108606    2      1      
iter:  43  17:46:37  -6.46  -4.69  -620.108708    2      1      
iter:  44  17:48:13  -6.55  -4.74  -620.108793    2      1      
iter:  45  17:49:48  -6.77  -4.82  -620.108922    2      1      
iter:  46  17:51:24  -6.87  -4.90  -620.108870    2      1      
iter:  47  17:53:00  -6.92  -5.12  -620.108915    2      1      
iter:  48  17:54:37  -7.00  -5.25  -620.108918    2      1      
iter:  49  17:56:12  -7.43  -5.27  -620.108887    2      1      

Converged after 49 iterations.

Dipole moment: (-53.281341, -46.930917, 0.391347) |e|*Ang

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

Kinetic:       +667.186971
Potential:     -825.041729
External:        +0.000000
XC:            -494.215057
Entropy (-ST):   -0.367872
Local:          +32.144864
--------------------------
Free energy:   -620.292823
Extrapolated:  -620.108887

Fermi level: -6.38095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.56885    0.19278
  0   298     -6.45436    0.15016
  0   299     -6.30946    0.07300
  0   300     -5.25472    0.00000

  1   297     -6.62735    0.40959
  1   298     -6.51239    0.35033
  1   299     -6.30943    0.14598
  1   300     -5.24461    0.00001



Forces in eV/Ang:
  0 O    -0.00000    0.00028    1.97679
  1 Ti   -0.00000    0.00060   -3.04444
  2 Ti    0.00000   -0.00114    3.27191
  3 O    -2.35561   -0.00016   -1.02523
  4 O     2.35561   -0.00016   -1.02523
  5 O     0.00000   -0.00628    0.72367
  6 O    -0.00000    0.00411   -1.93600
  7 Ti    0.00000   -0.00213    2.36906
  8 Ti   -0.00000    0.09189   -0.45708
  9 O    -0.69451    0.00970   -0.06593
 10 O     0.69451    0.00970   -0.06593
 11 O    -0.00000    0.02171   -1.17880
 12 O     0.00000   -0.03040    0.31003
 13 Ti    0.00000   -0.00990   -0.55186
 14 Ti    0.00000   -0.07178   -0.61484
 15 O     0.02460    0.02475    0.09965
 16 O    -0.02460    0.02475    0.09965
 17 O    -0.00000    0.08346    0.89486
 18 O    -0.00000    0.15665    0.82087
 19 Ti    0.00000   -0.15784   -0.70955
 20 Ti    0.00000   -1.35111   -1.32672
 21 O    -0.26610    0.08649    0.20402
 22 O     0.26610    0.08649    0.20402
 23 O    -0.00000    0.36534    0.23358
 24 O    -0.00000    0.00094    1.97441
 25 Ti    0.00000   -0.00041   -3.03108
 26 Ti    0.00000   -0.00003    3.26950
 27 O    -2.35517    0.00074   -1.02481
 28 O     2.35517    0.00074   -1.02481
 29 O    -0.00000    0.00543    0.71172
 30 O    -0.00000    0.00283   -1.93309
 31 Ti   -0.00000    0.00701    2.38147
 32 Ti    0.00000   -0.03593   -0.47150
 33 O    -0.73090    0.00651   -0.04206
 34 O     0.73090    0.00651   -0.04206
 35 O    -0.00000    0.02509   -1.16568
 36 O     0.00000   -0.01527    0.37146
 37 Ti   -0.00000    0.07390   -0.58080
 38 Ti   -0.00000    0.04326   -0.63710
 39 O     0.00962   -0.01132    0.09260
 40 O    -0.00962   -0.01132    0.09260
 41 O     0.00000   -0.04144    0.62852
 42 O     0.00000   -0.07080    0.88714
 43 Ti    0.00000   -0.38346   -0.99166
 44 Ti    0.00000   -0.28574   -2.65056
 45 O    -0.50579    1.17387    0.29017
 46 O     0.50579    1.17387    0.29017
 47 O     0.00000   -0.08222    0.60643
 48 O    -0.00000    0.00033    1.97735
 49 Ti    0.00000   -0.00179   -3.03395
 50 Ti   -0.00000    0.00177    3.27103
 51 O    -2.35517   -0.00046   -1.02470
 52 O     2.35517   -0.00046   -1.02470
 53 O    -0.00000    0.01415    0.72679
 54 O     0.00000   -0.00091   -1.93517
 55 Ti    0.00000   -0.00014    2.38377
 56 Ti    0.00000   -0.05390   -0.51842
 57 O    -0.73335    0.02444   -0.03371
 58 O     0.73335    0.02444   -0.03371
 59 O    -0.00000    0.04207   -1.20167
 60 O    -0.00000    0.05205    0.29784
 61 Ti    0.00000   -0.02683   -0.54878
 62 Ti   -0.00000    0.03515   -0.58794
 63 O     0.01891    0.00087    0.09377
 64 O    -0.01891    0.00087    0.09377
 65 O     0.00000   -0.03309    0.90689
 66 O     0.00000   -0.14068    0.78586
 67 Ti   -0.00000    0.64351   -0.86787
 68 Ti   -0.00000    1.05146   -1.09611
 69 O    -0.72228   -1.29006    0.85810
 70 O     0.72228   -1.29006    0.85810
 71 O     0.00000   -0.26649    0.06070
 72 O     0.00000   -0.31484    0.48300
 73 N     0.00000   -0.35089    0.24391
 74 O     0.00000   -0.31371    0.97159
 75 N    -0.00000    1.38720   -0.52706

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.625104   25.113801    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.883742   23.982128    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.433342   24.570778    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.566604   23.717281    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:26:56  -4.00   +inf  -620.102541    3      1      
iter:   2  18:28:34  -4.22  -3.45  -620.154446    3      1      
iter:   3  18:30:12  -4.76  -3.27  -620.118145    3      1      
iter:   4  18:31:50  -5.13  -4.24  -620.115887    2      1      
iter:   5  18:33:28  -5.42  -4.38  -620.120887    1      1      
iter:   6  18:35:21  -5.52  -4.10  -620.116962    2      1      
iter:   7  18:37:14  -5.88  -4.63  -620.117421    2      1      
iter:   8  18:38:53  -5.89  -4.66  -620.116745    2      1      
iter:   9  18:40:30  -6.32  -4.84  -620.116870    2      1      
iter:  10  18:42:09  -6.55  -5.00  -620.116932    2      1      
iter:  11  18:43:47  -6.92  -5.18  -620.116955    2      1      
iter:  12  18:45:25  -7.15  -5.21  -620.116814    2      1      
iter:  13  18:47:03  -7.42  -5.31  -620.116911    2      1      

Converged after 13 iterations.

Dipole moment: (-53.281315, -46.932757, 0.392538) |e|*Ang

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

Kinetic:       +667.137435
Potential:     -825.030247
External:        +0.000000
XC:            -494.184136
Entropy (-ST):   -0.367588
Local:          +32.143831
--------------------------
Free energy:   -620.300705
Extrapolated:  -620.116911

Fermi level: -6.37963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.56756    0.19279
  0   298     -6.45319    0.15023
  0   299     -6.30797    0.07292
  0   300     -5.25383    0.00000

  1   297     -6.62605    0.40960
  1   298     -6.51120    0.35042
  1   299     -6.30789    0.14576
  1   300     -5.24808    0.00001



Forces in eV/Ang:
  0 O    -0.00000    0.00029    1.97733
  1 Ti   -0.00000    0.00060   -3.04392
  2 Ti    0.00000   -0.00113    3.27243
  3 O    -2.35539   -0.00016   -1.02450
  4 O     2.35539   -0.00016   -1.02450
  5 O     0.00000   -0.00628    0.72432
  6 O    -0.00000    0.00410   -1.93605
  7 Ti    0.00000   -0.00212    2.36969
  8 Ti   -0.00000    0.09179   -0.45685
  9 O    -0.69457    0.00971   -0.06566
 10 O     0.69457    0.00971   -0.06566
 11 O    -0.00000    0.02169   -1.17715
 12 O     0.00000   -0.03034    0.31138
 13 Ti    0.00000   -0.01019   -0.55275
 14 Ti    0.00000   -0.07178   -0.61527
 15 O     0.02453    0.02484    0.10052
 16 O    -0.02453    0.02484    0.10052
 17 O    -0.00000    0.08288    0.89786
 18 O    -0.00000    0.15655    0.82366
 19 Ti    0.00000   -0.15823   -0.70962
 20 Ti    0.00000   -1.35228   -1.33087
 21 O    -0.26582    0.08696    0.20479
 22 O     0.26582    0.08696    0.20479
 23 O    -0.00000    0.36525    0.23388
 24 O    -0.00000    0.00094    1.97497
 25 Ti    0.00000   -0.00040   -3.03054
 26 Ti    0.00000   -0.00004    3.27003
 27 O    -2.35496    0.00074   -1.02407
 28 O     2.35496    0.00074   -1.02407
 29 O    -0.00000    0.00543    0.71235
 30 O    -0.00000    0.00283   -1.93316
 31 Ti   -0.00000    0.00705    2.38207
 32 Ti    0.00000   -0.03590   -0.47130
 33 O    -0.73086    0.00651   -0.04192
 34 O     0.73086    0.00651   -0.04192
 35 O    -0.00000    0.02509   -1.16403
 36 O     0.00000   -0.01536    0.37289
 37 Ti   -0.00000    0.07571   -0.58083
 38 Ti   -0.00000    0.04344   -0.63741
 39 O     0.00950   -0.01139    0.09316
 40 O    -0.00950   -0.01139    0.09316
 41 O     0.00000   -0.04144    0.62875
 42 O     0.00000   -0.07096    0.88970
 43 Ti    0.00000   -0.38316   -0.99103
 44 Ti    0.00000   -0.26918   -2.68425
 45 O    -0.50638    1.17180    0.29233
 46 O     0.50638    1.17180    0.29233
 47 O     0.00000   -0.08234    0.60663
 48 O    -0.00000    0.00033    1.97789
 49 Ti    0.00000   -0.00180   -3.03341
 50 Ti   -0.00000    0.00176    3.27155
 51 O    -2.35496   -0.00046   -1.02396
 52 O     2.35496   -0.00046   -1.02396
 53 O    -0.00000    0.01415    0.72743
 54 O     0.00000   -0.00091   -1.93523
 55 Ti    0.00000   -0.00018    2.38439
 56 Ti    0.00000   -0.05383   -0.51814
 57 O    -0.73335    0.02444   -0.03353
 58 O     0.73335    0.02444   -0.03353
 59 O    -0.00000    0.04212   -1.20006
 60 O    -0.00000    0.05215    0.29906
 61 Ti    0.00000   -0.02817   -0.54862
 62 Ti   -0.00000    0.03504   -0.58810
 63 O     0.01875    0.00088    0.09439
 64 O    -0.01875    0.00088    0.09439
 65 O     0.00000   -0.03253    0.90882
 66 O     0.00000   -0.14047    0.78849
 67 Ti   -0.00000    0.64355   -0.86769
 68 Ti   -0.00000    1.05078   -1.09624
 69 O    -0.72156   -1.28826    0.85915
 70 O     0.72156   -1.28826    0.85915
 71 O     0.00000   -0.26626    0.06117
 72 O     0.00000   -0.27205    0.37645
 73 N     0.00000   -0.34269    0.30784
 74 O     0.00000   -0.32516    0.91769
 75 N    -0.00000    1.34876   -0.38764

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.621521   25.119540    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.879369   23.987100    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.430919   24.575777    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.572120   23.714873    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:46:23  -3.21   +inf  -620.120916    3      1      
iter:   2  19:48:01  -3.76  -3.39  -620.177421    3      1      
iter:   3  19:49:38  -4.19  -3.23  -620.137897    3      1      
iter:   4  19:51:16  -4.49  -4.00  -620.135063    3      1      
iter:   5  19:52:55  -4.68  -4.11  -620.143520    2      1      
iter:   6  19:54:32  -4.89  -3.85  -620.136699    2      1      
iter:   7  19:56:10  -5.14  -4.27  -620.136881    3      1      
iter:   8  19:57:48  -5.26  -4.42  -620.135899    2      1      
iter:   9  19:59:26  -5.76  -4.59  -620.136198    2      1      
iter:  10  20:01:04  -5.94  -4.76  -620.136259    2      1      
iter:  11  20:02:42  -6.29  -4.87  -620.136391    2      1      
iter:  12  20:04:19  -6.59  -4.87  -620.135863    2      1      
iter:  13  20:05:57  -6.76  -4.93  -620.136096    2      1      
iter:  14  20:07:36  -6.78  -5.14  -620.136123    2      1      
iter:  15  20:09:14  -7.21  -5.30  -620.136168    2      1      
iter:  16  20:10:51  -7.45  -5.37  -620.136173    2      1      

Converged after 16 iterations.

Dipole moment: (-53.281354, -46.938987, 0.401537) |e|*Ang

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

Kinetic:       +667.025388
Potential:     -824.996873
External:        +0.000000
XC:            -494.127073
Entropy (-ST):   -0.366692
Local:          +32.145731
--------------------------
Free energy:   -620.319519
Extrapolated:  -620.136173

Fermi level: -6.37128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.55931    0.19281
  0   298     -6.44542    0.15051
  0   299     -6.29909    0.07266
  0   300     -5.25872    0.00000

  1   297     -6.61778    0.40962
  1   298     -6.50337    0.35081
  1   299     -6.29882    0.14506
  1   300     -5.25333    0.00001



Forces in eV/Ang:
  0 O    -0.00000    0.00028    1.97709
  1 Ti   -0.00000    0.00059   -3.04394
  2 Ti    0.00000   -0.00114    3.27265
  3 O    -2.35552   -0.00016   -1.02451
  4 O     2.35552   -0.00016   -1.02451
  5 O     0.00000   -0.00628    0.72456
  6 O    -0.00000    0.00411   -1.93571
  7 Ti    0.00000   -0.00214    2.36958
  8 Ti   -0.00000    0.09173   -0.45831
  9 O    -0.69474    0.00972   -0.06542
 10 O     0.69474    0.00972   -0.06542
 11 O    -0.00000    0.02170   -1.17639
 12 O     0.00000   -0.03079    0.31325
 13 Ti    0.00000   -0.01080   -0.55608
 14 Ti    0.00000   -0.07174   -0.61919
 15 O     0.02462    0.02496    0.10132
 16 O    -0.02462    0.02496    0.10132
 17 O    -0.00000    0.08286    0.90330
 18 O    -0.00000    0.15679    0.82767
 19 Ti    0.00000   -0.15880   -0.71363
 20 Ti    0.00000   -1.35455   -1.34224
 21 O    -0.26653    0.08877    0.20727
 22 O     0.26653    0.08877    0.20727
 23 O    -0.00000    0.36555    0.23617
 24 O    -0.00000    0.00094    1.97470
 25 Ti    0.00000   -0.00038   -3.03056
 26 Ti    0.00000   -0.00003    3.27022
 27 O    -2.35509    0.00074   -1.02409
 28 O     2.35509    0.00074   -1.02409
 29 O    -0.00000    0.00542    0.71253
 30 O    -0.00000    0.00283   -1.93281
 31 Ti   -0.00000    0.00695    2.38189
 32 Ti    0.00000   -0.03592   -0.47261
 33 O    -0.73101    0.00647   -0.04171
 34 O     0.73101    0.00647   -0.04171
 35 O    -0.00000    0.02508   -1.16325
 36 O     0.00000   -0.01546    0.37408
 37 Ti   -0.00000    0.07888   -0.58266
 38 Ti   -0.00000    0.04366   -0.64128
 39 O     0.00934   -0.01165    0.09391
 40 O    -0.00934   -0.01165    0.09391
 41 O     0.00000   -0.04166    0.62676
 42 O     0.00000   -0.07150    0.89375
 43 Ti    0.00000   -0.38191   -0.99341
 44 Ti    0.00000   -0.23978   -2.76061
 45 O    -0.51207    1.17000    0.30148
 46 O     0.51207    1.17000    0.30148
 47 O     0.00000   -0.08311    0.60724
 48 O    -0.00000    0.00033    1.97764
 49 Ti    0.00000   -0.00180   -3.03342
 50 Ti   -0.00000    0.00177    3.27177
 51 O    -2.35509   -0.00046   -1.02398
 52 O     2.35509   -0.00046   -1.02398
 53 O    -0.00000    0.01416    0.72766
 54 O     0.00000   -0.00092   -1.93489
 55 Ti    0.00000   -0.00007    2.38420
 56 Ti    0.00000   -0.05377   -0.51957
 57 O    -0.73350    0.02447   -0.03332
 58 O     0.73350    0.02447   -0.03332
 59 O    -0.00000    0.04216   -1.19937
 60 O    -0.00000    0.05279    0.30076
 61 Ti    0.00000   -0.03034   -0.54987
 62 Ti   -0.00000    0.03487   -0.59166
 63 O     0.01842    0.00093    0.09512
 64 O    -0.01842    0.00093    0.09512
 65 O     0.00000   -0.03211    0.91210
 66 O     0.00000   -0.14046    0.79212
 67 Ti   -0.00000    0.64274   -0.87142
 68 Ti   -0.00000    1.04928   -1.09985
 69 O    -0.72195   -1.28612    0.86184
 70 O     0.72195   -1.28612    0.86184
 71 O     0.00000   -0.26566    0.06297
 72 O     0.00000   -0.19286    0.22264
 73 N     0.00000   -0.35141    0.33320
 74 O     0.00000   -0.31605    0.84028
 75 N    -0.00000    1.29053   -0.18759

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O                 
          O     NN                
           Ti   O TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O   O Ti              
         Ti   O     O             
          O Ti  Ti                
       Ti   O O   OOi   O         
        O Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.617888   25.125221    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.874229   23.993057    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.427852   24.580962    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.578625   23.713513    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:03:42  -3.16   +inf  -620.169197    3      1      
iter:   2  21:05:20  -3.73  -3.58  -620.139395    3      1      
iter:   3  21:06:58  -4.15  -3.38  -620.157581    2      1      
iter:   4  21:08:37  -4.46  -3.99  -620.156620    2      1      
iter:   5  21:10:15  -4.58  -4.06  -620.156446    3      1      
iter:   6  21:11:53  -4.96  -4.25  -620.156121    2      1      
iter:   7  21:13:30  -5.04  -4.40  -620.155575    2      1      
iter:   8  21:15:08  -5.49  -4.63  -620.155794    2      1      
iter:   9  21:16:46  -5.70  -4.74  -620.155656    2      1      
iter:  10  21:18:24  -5.95  -4.83  -620.156042    2      1      
iter:  11  21:20:02  -6.41  -4.86  -620.155814    2      1      
iter:  12  21:21:40  -6.65  -4.95  -620.155714    2      1      
iter:  13  21:23:18  -6.74  -5.12  -620.155728    2      1      
iter:  14  21:24:56  -7.31  -5.29  -620.155796    2      1      
iter:  15  21:26:34  -7.32  -5.41  -620.155790    2      1      
iter:  16  21:28:12  -7.58  -5.75  -620.155810    2      1      

Converged after 16 iterations.

Dipole moment: (-53.281416, -46.947883, 0.418106) |e|*Ang

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

Kinetic:       +667.208449
Potential:     -825.198493
External:        +0.000000
XC:            -494.130591
Entropy (-ST):   -0.365305
Local:          +32.147477
--------------------------
Free energy:   -620.338463
Extrapolated:  -620.155810

Fermi level: -6.35576

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.54402    0.19287
  0   298     -6.43091    0.15100
  0   299     -6.28278    0.07228
  0   300     -5.25960    0.00000

  1   297     -6.60243    0.40968
  1   298     -6.48877    0.35149
  1   299     -6.28223    0.14402
  1   300     -5.25458    0.00001



Forces in eV/Ang:
  0 O    -0.00000    0.00028    1.97708
  1 Ti   -0.00000    0.00059   -3.04437
  2 Ti    0.00000   -0.00115    3.27317
  3 O    -2.35567   -0.00016   -1.02452
  4 O     2.35567   -0.00016   -1.02452
  5 O     0.00000   -0.00629    0.72503
  6 O    -0.00000    0.00411   -1.93553
  7 Ti    0.00000   -0.00220    2.36913
  8 Ti   -0.00000    0.09172   -0.46115
  9 O    -0.69520    0.00973   -0.06522
 10 O     0.69520    0.00973   -0.06522
 11 O    -0.00000    0.02170   -1.17546
 12 O     0.00000   -0.03161    0.31632
 13 Ti    0.00000   -0.01136   -0.56222
 14 Ti    0.00000   -0.07175   -0.62594
 15 O     0.02429    0.02503    0.10257
 16 O    -0.02429    0.02503    0.10257
 17 O    -0.00000    0.08263    0.91249
 18 O    -0.00000    0.15687    0.83431
 19 Ti    0.00000   -0.15957   -0.72199
 20 Ti    0.00000   -1.35570   -1.36264
 21 O    -0.26663    0.09052    0.20998
 22 O     0.26663    0.09052    0.20998
 23 O    -0.00000    0.36562    0.24131
 24 O    -0.00000    0.00094    1.97469
 25 Ti    0.00000   -0.00036   -3.03098
 26 Ti    0.00000   -0.00003    3.27073
 27 O    -2.35524    0.00075   -1.02411
 28 O     2.35524    0.00075   -1.02411
 29 O    -0.00000    0.00542    0.71296
 30 O    -0.00000    0.00284   -1.93262
 31 Ti   -0.00000    0.00689    2.38134
 32 Ti    0.00000   -0.03592   -0.47530
 33 O    -0.73147    0.00645   -0.04154
 34 O     0.73147    0.00645   -0.04154
 35 O    -0.00000    0.02508   -1.16232
 36 O     0.00000   -0.01547    0.37648
 37 Ti   -0.00000    0.08295   -0.58655
 38 Ti   -0.00000    0.04385   -0.64825
 39 O     0.00885   -0.01200    0.09511
 40 O    -0.00885   -0.01200    0.09511
 41 O     0.00000   -0.04186    0.62515
 42 O     0.00000   -0.07222    0.90035
 43 Ti    0.00000   -0.38103   -1.00067
 44 Ti    0.00000   -0.20609   -2.85465
 45 O    -0.51652    1.16725    0.31068
 46 O     0.51652    1.16725    0.31068
 47 O     0.00000   -0.08354    0.61101
 48 O    -0.00000    0.00033    1.97763
 49 Ti    0.00000   -0.00182   -3.03383
 50 Ti   -0.00000    0.00177    3.27230
 51 O    -2.35524   -0.00046   -1.02399
 52 O     2.35524   -0.00046   -1.02399
 53 O    -0.00000    0.01416    0.72812
 54 O     0.00000   -0.00093   -1.93472
 55 Ti   -0.00000    0.00004    2.38367
 56 Ti    0.00000   -0.05377   -0.52238
 57 O    -0.73397    0.02448   -0.03316
 58 O     0.73397    0.02448   -0.03316
 59 O    -0.00000    0.04222   -1.19849
 60 O    -0.00000    0.05369    0.30366
 61 Ti    0.00000   -0.03335   -0.55347
 62 Ti   -0.00000    0.03488   -0.59847
 63 O     0.01775    0.00112    0.09620
 64 O    -0.01775    0.00112    0.09620
 65 O     0.00000   -0.03142    0.91827
 66 O     0.00000   -0.14028    0.79850
 67 Ti   -0.00000    0.64235   -0.87883
 68 Ti   -0.00000    1.04695   -1.10778
 69 O    -0.72246   -1.28361    0.86569
 70 O     0.72246   -1.28361    0.86569
 71 O     0.00000   -0.26511    0.06703
 72 O     0.00000   -0.11420    0.17577
 73 N     0.00000   -0.38407    0.33596
 74 O     0.00000   -0.26343    0.86645
 75 N    -0.00000    1.16739   -0.05663

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
            O   O                 
          O     NN                
           Ti   O TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O   O Ti              
         Ti   O     O             
          O Ti  Ti                
       Ti   O O   OOi   O         
        O Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.614541   25.131256    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.868033   23.999862    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.424496   24.587372    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.585817   23.713072    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:07:47  -3.07   +inf  -620.200003    3      1      
iter:   2  22:09:25  -3.59  -3.41  -620.154574    3      1      
iter:   3  22:11:03  -4.06  -3.20  -620.180040    3      1      
iter:   4  22:13:02  -4.40  -3.90  -620.178204    2      1      
iter:   5  22:14:50  -4.41  -3.99  -620.176817    3      1      
iter:   6  22:16:28  -4.75  -4.22  -620.177304    2      1      
iter:   7  22:18:07  -5.11  -4.34  -620.177805    2      1      
iter:   8  22:19:45  -5.31  -4.42  -620.177128    2      1      
iter:   9  22:21:22  -5.84  -4.68  -620.177434    2      1      
iter:  10  22:23:00  -5.99  -4.70  -620.177111    2      1      
iter:  11  22:24:39  -6.30  -4.83  -620.177178    2      1      
iter:  12  22:26:17  -6.38  -5.00  -620.177130    2      1      
iter:  13  22:27:56  -6.73  -5.11  -620.177112    2      1      
iter:  14  22:29:34  -7.01  -5.13  -620.177045    2      1      
iter:  15  22:31:12  -7.12  -5.40  -620.177180    2      1      
iter:  16  22:32:51  -7.49  -5.50  -620.177119    2      1      

Converged after 16 iterations.

Dipole moment: (-53.281495, -46.959013, 0.438719) |e|*Ang

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

Kinetic:       +667.476004
Potential:     -825.469395
External:        +0.000000
XC:            -494.150488
Entropy (-ST):   -0.363787
Local:          +32.148653
--------------------------
Free energy:   -620.359012
Extrapolated:  -620.177119

Fermi level: -6.33650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.52502    0.19293
  0   298     -6.41285    0.15158
  0   299     -6.26264    0.07185
  0   300     -5.25881    0.00000

  1   297     -6.58336    0.40974
  1   298     -6.47060    0.35229
  1   299     -6.26179    0.14286
  1   300     -5.25418    0.00001



Forces in eV/Ang:
  0 O    -0.00000    0.00028    1.97694
  1 Ti   -0.00000    0.00058   -3.04481
  2 Ti    0.00000   -0.00113    3.27372
  3 O    -2.35587   -0.00016   -1.02463
  4 O     2.35587   -0.00016   -1.02463
  5 O     0.00000   -0.00629    0.72554
  6 O    -0.00000    0.00414   -1.93531
  7 Ti    0.00000   -0.00224    2.36887
  8 Ti   -0.00000    0.09179   -0.46425
  9 O    -0.69572    0.00974   -0.06494
 10 O     0.69572    0.00974   -0.06494
 11 O    -0.00000    0.02175   -1.17408
 12 O     0.00000   -0.03253    0.32018
 13 Ti    0.00000   -0.01192   -0.56950
 14 Ti    0.00000   -0.07149   -0.63423
 15 O     0.02399    0.02503    0.10408
 16 O    -0.02399    0.02503    0.10408
 17 O    -0.00000    0.08221    0.92303
 18 O    -0.00000    0.15678    0.84256
 19 Ti    0.00000   -0.16054   -0.73141
 20 Ti    0.00000   -1.35589   -1.38510
 21 O    -0.26702    0.09245    0.21408
 22 O     0.26702    0.09245    0.21408
 23 O    -0.00000    0.36539    0.24783
 24 O    -0.00000    0.00094    1.97455
 25 Ti    0.00000   -0.00033   -3.03138
 26 Ti    0.00000   -0.00003    3.27130
 27 O    -2.35544    0.00075   -1.02421
 28 O     2.35544    0.00075   -1.02421
 29 O    -0.00000    0.00542    0.71341
 30 O    -0.00000    0.00283   -1.93237
 31 Ti   -0.00000    0.00696    2.38110
 32 Ti    0.00000   -0.03592   -0.47815
 33 O    -0.73196    0.00645   -0.04123
 34 O     0.73196    0.00645   -0.04123
 35 O    -0.00000    0.02509   -1.16081
 36 O     0.00000   -0.01548    0.37961
 37 Ti   -0.00000    0.08790   -0.59116
 38 Ti   -0.00000    0.04412   -0.65675
 39 O     0.00829   -0.01229    0.09646
 40 O    -0.00829   -0.01229    0.09646
 41 O     0.00000   -0.04203    0.62346
 42 O     0.00000   -0.07280    0.90865
 43 Ti    0.00000   -0.37951   -1.00896
 44 Ti    0.00000   -0.17708   -2.94655
 45 O    -0.52234    1.16444    0.32280
 46 O     0.52234    1.16444    0.32280
 47 O     0.00000   -0.08386    0.61538
 48 O    -0.00000    0.00034    1.97749
 49 Ti    0.00000   -0.00184   -3.03422
 50 Ti   -0.00000    0.00176    3.27285
 51 O    -2.35544   -0.00047   -1.02409
 52 O     2.35544   -0.00047   -1.02409
 53 O    -0.00000    0.01416    0.72861
 54 O     0.00000   -0.00094   -1.93450
 55 Ti   -0.00000    0.00002    2.38345
 56 Ti    0.00000   -0.05386   -0.52543
 57 O    -0.73447    0.02448   -0.03284
 58 O     0.73447    0.02448   -0.03284
 59 O    -0.00000    0.04224   -1.19717
 60 O    -0.00000    0.05468    0.30736
 61 Ti    0.00000   -0.03719   -0.55772
 62 Ti   -0.00000    0.03459   -0.60687
 63 O     0.01699    0.00129    0.09754
 64 O    -0.01699    0.00129    0.09754
 65 O     0.00000   -0.03071    0.92587
 66 O     0.00000   -0.14024    0.80662
 67 Ti   -0.00000    0.64155   -0.88753
 68 Ti   -0.00000    1.04460   -1.11680
 69 O    -0.72299   -1.28082    0.87042
 70 O     0.72299   -1.28082    0.87042
 71 O     0.00000   -0.26431    0.07189
 72 O     0.00000   -0.05060    0.17372
 73 N     0.00000   -0.44325    0.28081
 74 O     0.00000   -0.20674    0.94854
 75 N    -0.00000    1.02255    0.04028

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.611397   25.138337    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.860062   24.007258    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.420920   24.596095    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.593505   23.713414    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:08:03  -2.95   +inf  -620.205336    3      1      
iter:   2  23:09:40  -3.61  -3.80  -620.193476    2      1      
iter:   3  23:11:18  -4.00  -3.68  -620.201080    2      1      
iter:   4  23:12:56  -4.27  -3.96  -620.200901    2      1      
iter:   5  23:14:35  -4.28  -4.00  -620.202218    2      1      
iter:   6  23:16:13  -4.61  -4.14  -620.201272    2      1      
iter:   7  23:17:50  -4.88  -4.36  -620.200653    2      1      
iter:   8  23:19:29  -5.32  -4.58  -620.200505    2      1      
iter:   9  23:21:07  -5.56  -4.70  -620.200734    2      1      
iter:  10  23:22:46  -5.89  -4.78  -620.200277    2      1      
iter:  11  23:24:24  -6.20  -4.80  -620.200885    2      1      
iter:  12  23:26:03  -6.38  -4.91  -620.200635    2      1      
iter:  13  23:27:40  -6.59  -5.19  -620.200628    2      1      
iter:  14  23:29:19  -6.95  -5.34  -620.200587    2      1      
iter:  15  23:31:18  -7.20  -5.38  -620.200603    2      1      
iter:  16  23:33:10  -7.41  -5.51  -620.200533    2      1      

Converged after 16 iterations.

Dipole moment: (-53.281574, -46.971830, 0.459781) |e|*Ang

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

Kinetic:       +667.617017
Potential:     -825.648486
External:        +0.000000
XC:            -494.137437
Entropy (-ST):   -0.362357
Local:          +32.149551
--------------------------
Free energy:   -620.381712
Extrapolated:  -620.200533

Fermi level: -6.31697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.50568    0.19298
  0   298     -6.39451    0.15216
  0   299     -6.24222    0.07142
  0   300     -5.26047    0.00001

  1   297     -6.56395    0.40978
  1   298     -6.45213    0.35306
  1   299     -6.24105    0.14171
  1   300     -5.25627    0.00001



Forces in eV/Ang:
  0 O    -0.00000    0.00027    1.97663
  1 Ti   -0.00000    0.00058   -3.04522
  2 Ti    0.00000   -0.00114    3.27393
  3 O    -2.35623   -0.00016   -1.02480
  4 O     2.35623   -0.00016   -1.02480
  5 O     0.00000   -0.00630    0.72607
  6 O    -0.00000    0.00415   -1.93482
  7 Ti    0.00000   -0.00226    2.36873
  8 Ti   -0.00000    0.09172   -0.46739
  9 O    -0.69622    0.00975   -0.06455
 10 O     0.69622    0.00975   -0.06455
 11 O    -0.00000    0.02178   -1.17250
 12 O     0.00000   -0.03350    0.32431
 13 Ti    0.00000   -0.01250   -0.57621
 14 Ti    0.00000   -0.07134   -0.64188
 15 O     0.02374    0.02502    0.10583
 16 O    -0.02374    0.02502    0.10583
 17 O    -0.00000    0.08160    0.93427
 18 O    -0.00000    0.15658    0.85122
 19 Ti    0.00000   -0.16169   -0.74208
 20 Ti    0.00000   -1.35503   -1.41069
 21 O    -0.26749    0.09469    0.21842
 22 O     0.26749    0.09469    0.21842
 23 O    -0.00000    0.36486    0.25387
 24 O    -0.00000    0.00094    1.97420
 25 Ti    0.00000   -0.00030   -3.03179
 26 Ti    0.00000   -0.00003    3.27148
 27 O    -2.35580    0.00075   -1.02438
 28 O     2.35580    0.00075   -1.02438
 29 O    -0.00000    0.00542    0.71388
 30 O    -0.00000    0.00283   -1.93186
 31 Ti   -0.00000    0.00685    2.38088
 32 Ti    0.00000   -0.03593   -0.48106
 33 O    -0.73244    0.00641   -0.04086
 34 O     0.73244    0.00641   -0.04086
 35 O    -0.00000    0.02510   -1.15916
 36 O     0.00000   -0.01552    0.38286
 37 Ti   -0.00000    0.09327   -0.59485
 38 Ti   -0.00000    0.04443   -0.66447
 39 O     0.00771   -0.01265    0.09805
 40 O    -0.00771   -0.01265    0.09805
 41 O     0.00000   -0.04217    0.62167
 42 O     0.00000   -0.07339    0.91733
 43 Ti    0.00000   -0.37745   -1.01787
 44 Ti    0.00000   -0.15073   -3.03372
 45 O    -0.52930    1.16124    0.33612
 46 O     0.52930    1.16124    0.33612
 47 O     0.00000   -0.08407    0.61840
 48 O    -0.00000    0.00034    1.97718
 49 Ti    0.00000   -0.00187   -3.03464
 50 Ti   -0.00000    0.00177    3.27306
 51 O    -2.35580   -0.00047   -1.02426
 52 O     2.35580   -0.00047   -1.02426
 53 O    -0.00000    0.01418    0.72913
 54 O     0.00000   -0.00096   -1.93401
 55 Ti   -0.00000    0.00015    2.38324
 56 Ti    0.00000   -0.05381   -0.52850
 57 O    -0.73495    0.02451   -0.03246
 58 O     0.73495    0.02451   -0.03246
 59 O    -0.00000    0.04228   -1.19569
 60 O    -0.00000    0.05577    0.31132
 61 Ti    0.00000   -0.04138   -0.56100
 62 Ti   -0.00000    0.03437   -0.61462
 63 O     0.01620    0.00151    0.09912
 64 O    -0.01620    0.00151    0.09912
 65 O     0.00000   -0.02986    0.93392
 66 O     0.00000   -0.14010    0.81526
 67 Ti   -0.00000    0.64034   -0.89699
 68 Ti   -0.00000    1.04178   -1.12663
 69 O    -0.72417   -1.27821    0.87519
 70 O     0.72417   -1.27821    0.87519
 71 O     0.00000   -0.26327    0.07637
 72 O     0.00000   -0.01858    0.15185
 73 N     0.00000   -0.39433    0.22137
 74 O     0.00000   -0.13796    0.94361
 75 N    -0.00000    0.88837    0.16693

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.608144   25.146122    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.851680   24.014794    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.417530   24.605949    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.601241   23.714918    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:03:31  -2.92   +inf  -620.219009    3      1      
iter:   2  00:05:09  -3.61  -3.78  -620.231027    3      1      
iter:   3  00:06:47  -4.02  -3.72  -620.222706    2      1      
iter:   4  00:08:26  -4.29  -3.95  -620.223804    2      1      
iter:   5  00:10:04  -4.23  -4.00  -620.224554    2      1      
iter:   6  00:11:42  -4.70  -4.13  -620.223849    2      1      
iter:   7  00:13:21  -4.89  -4.37  -620.223037    2      1      
iter:   8  00:15:00  -5.31  -4.51  -620.223328    2      1      
iter:   9  00:16:38  -5.59  -4.70  -620.223512    2      1      
iter:  10  00:18:16  -5.96  -4.75  -620.223167    2      1      
iter:  11  00:19:55  -6.15  -4.80  -620.223793    2      1      
iter:  12  00:21:34  -6.36  -4.74  -620.223220    2      1      
iter:  13  00:23:13  -6.67  -5.10  -620.223293    2      1      
iter:  14  00:24:51  -7.00  -5.26  -620.223336    2      1      
iter:  15  00:26:30  -7.17  -5.37  -620.223348    2      1      
iter:  16  00:28:08  -7.51  -5.47  -620.223331    2      1      

Converged after 16 iterations.

Dipole moment: (-53.281643, -46.983644, 0.478965) |e|*Ang

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

Kinetic:       +667.642127
Potential:     -825.737539
External:        +0.000000
XC:            -494.099360
Entropy (-ST):   -0.360833
Local:          +32.151857
--------------------------
Free energy:   -620.403747
Extrapolated:  -620.223331

Fermi level: -6.29897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.48802    0.19307
  0   298     -6.37768    0.15271
  0   299     -6.22325    0.07095
  0   300     -5.26431    0.00001

  1   297     -6.54624    0.40987
  1   298     -6.43520    0.35384
  1   299     -6.22178    0.14048
  1   300     -5.26053    0.00001



Forces in eV/Ang:
  0 O    -0.00000    0.00027    1.97684
  1 Ti   -0.00000    0.00058   -3.04526
  2 Ti    0.00000   -0.00114    3.27448
  3 O    -2.35654   -0.00016   -1.02482
  4 O     2.35654   -0.00016   -1.02482
  5 O     0.00000   -0.00630    0.72672
  6 O    -0.00000    0.00417   -1.93450
  7 Ti    0.00000   -0.00234    2.36837
  8 Ti   -0.00000    0.09172   -0.47045
  9 O    -0.69675    0.00975   -0.06429
 10 O     0.69675    0.00975   -0.06429
 11 O    -0.00000    0.02180   -1.17114
 12 O     0.00000   -0.03450    0.32812
 13 Ti    0.00000   -0.01301   -0.58309
 14 Ti    0.00000   -0.07117   -0.64928
 15 O     0.02339    0.02492    0.10743
 16 O    -0.02339    0.02492    0.10743
 17 O    -0.00000    0.08101    0.94499
 18 O    -0.00000    0.15616    0.85912
 19 Ti    0.00000   -0.16225   -0.75185
 20 Ti    0.00000   -1.35273   -1.43547
 21 O    -0.26772    0.09635    0.22220
 22 O     0.26772    0.09635    0.22220
 23 O    -0.00000    0.36418    0.25942
 24 O    -0.00000    0.00093    1.97441
 25 Ti    0.00000   -0.00028   -3.03181
 26 Ti    0.00000   -0.00003    3.27201
 27 O    -2.35611    0.00075   -1.02440
 28 O     2.35611    0.00075   -1.02440
 29 O    -0.00000    0.00542    0.71444
 30 O    -0.00000    0.00283   -1.93152
 31 Ti   -0.00000    0.00684    2.38044
 32 Ti    0.00000   -0.03590   -0.48386
 33 O    -0.73295    0.00638   -0.04060
 34 O     0.73295    0.00638   -0.04060
 35 O    -0.00000    0.02511   -1.15773
 36 O     0.00000   -0.01549    0.38585
 37 Ti   -0.00000    0.09846   -0.59865
 38 Ti   -0.00000    0.04473   -0.67201
 39 O     0.00709   -0.01299    0.09948
 40 O    -0.00709   -0.01299    0.09948
 41 O     0.00000   -0.04220    0.61936
 42 O     0.00000   -0.07371    0.92535
 43 Ti    0.00000   -0.37554   -1.02537
 44 Ti    0.00000   -0.13105   -3.10949
 45 O    -0.53625    1.15858    0.34968
 46 O     0.53625    1.15858    0.34968
 47 O     0.00000   -0.08367    0.62141
 48 O    -0.00000    0.00034    1.97739
 49 Ti    0.00000   -0.00189   -3.03464
 50 Ti   -0.00000    0.00177    3.27361
 51 O    -2.35611   -0.00047   -1.02428
 52 O     2.35611   -0.00047   -1.02428
 53 O    -0.00000    0.01418    0.72976
 54 O     0.00000   -0.00097   -1.93369
 55 Ti   -0.00000    0.00023    2.38288
 56 Ti    0.00000   -0.05386   -0.53148
 57 O    -0.73548    0.02454   -0.03218
 58 O     0.73548    0.02454   -0.03218
 59 O    -0.00000    0.04232   -1.19435
 60 O    -0.00000    0.05680    0.31500
 61 Ti    0.00000   -0.04553   -0.56466
 62 Ti   -0.00000    0.03414   -0.62239
 63 O     0.01539    0.00182    0.10056
 64 O    -0.01539    0.00182    0.10056
 65 O     0.00000   -0.02912    0.94183
 66 O     0.00000   -0.14002    0.82336
 67 Ti   -0.00000    0.63853   -0.90516
 68 Ti   -0.00000    1.03935   -1.13632
 69 O    -0.72612   -1.27644    0.88003
 70 O     0.72612   -1.27644    0.88003
 71 O     0.00000   -0.26274    0.08055
 72 O     0.00000   -0.00905    0.12296
 73 N     0.00000   -0.36761    0.18524
 74 O     0.00000   -0.08634    0.89227
 75 N    -0.00000    0.80912    0.27449

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.604777   25.154020    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.843031   24.022515    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.414505   24.615837    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.609193   23.717687    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:56:31  -2.93   +inf  -620.244323    3      1      
iter:   2  00:58:10  -3.65  -3.89  -620.246187    3      1      
iter:   3  00:59:48  -4.05  -3.93  -620.243681    2      1      
iter:   4  01:01:27  -4.24  -3.93  -620.247812    2      1      
iter:   5  01:03:06  -4.31  -3.97  -620.245898    2      1      
iter:   6  01:04:44  -4.76  -4.17  -620.244874    2      1      
iter:   7  01:06:23  -4.99  -4.47  -620.244817    2      1      
iter:   8  01:08:10  -5.51  -4.57  -620.244859    2      1      
iter:   9  01:10:09  -5.68  -4.67  -620.245457    2      1      
iter:  10  01:11:50  -5.98  -4.69  -620.245060    2      1      
iter:  11  01:13:28  -6.30  -4.85  -620.245207    2      1      
iter:  12  01:15:07  -6.42  -4.89  -620.244940    2      1      
iter:  13  01:16:45  -6.84  -5.11  -620.245187    1      1      
iter:  14  01:18:25  -6.87  -5.16  -620.245129    2      1      
iter:  15  01:20:04  -7.17  -5.40  -620.245082    2      1      
iter:  16  01:21:43  -7.36  -5.63  -620.245054    2      1      
iter:  17  01:23:21  -7.69  -5.72  -620.245052    2      1      

Converged after 17 iterations.

Dipole moment: (-53.281720, -46.995392, 0.499753) |e|*Ang

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

Kinetic:       +667.707582
Potential:     -825.853874
External:        +0.000000
XC:            -494.073726
Entropy (-ST):   -0.359408
Local:          +32.154669
--------------------------
Free energy:   -620.424756
Extrapolated:  -620.245052

Fermi level: -6.27955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.46890    0.19315
  0   298     -6.35948    0.15329
  0   299     -6.20289    0.07049
  0   300     -5.26800    0.00001

  1   297     -6.52705    0.40994
  1   298     -6.41689    0.35463
  1   299     -6.20113    0.13930
  1   300     -5.26460    0.00002



Forces in eV/Ang:
  0 O    -0.00000    0.00027    1.97664
  1 Ti   -0.00000    0.00057   -3.04591
  2 Ti    0.00000   -0.00114    3.27479
  3 O    -2.35686   -0.00016   -1.02498
  4 O     2.35686   -0.00016   -1.02498
  5 O     0.00000   -0.00631    0.72736
  6 O    -0.00000    0.00419   -1.93409
  7 Ti    0.00000   -0.00231    2.36837
  8 Ti   -0.00000    0.09173   -0.47356
  9 O    -0.69726    0.00979   -0.06384
 10 O     0.69726    0.00979   -0.06384
 11 O    -0.00000    0.02184   -1.16951
 12 O     0.00000   -0.03554    0.33228
 13 Ti    0.00000   -0.01321   -0.59052
 14 Ti    0.00000   -0.07086   -0.65755
 15 O     0.02300    0.02483    0.10907
 16 O    -0.02300    0.02483    0.10907
 17 O    -0.00000    0.08028    0.95600
 18 O    -0.00000    0.15573    0.86731
 19 Ti    0.00000   -0.16263   -0.76222
 20 Ti    0.00000   -1.34997   -1.46080
 21 O    -0.26812    0.09783    0.22645
 22 O     0.26812    0.09783    0.22645
 23 O    -0.00000    0.36346    0.26544
 24 O    -0.00000    0.00093    1.97419
 25 Ti    0.00000   -0.00025   -3.03245
 26 Ti    0.00000   -0.00004    3.27230
 27 O    -2.35643    0.00076   -1.02455
 28 O     2.35643    0.00076   -1.02455
 29 O    -0.00000    0.00540    0.71501
 30 O    -0.00000    0.00281   -1.93109
 31 Ti   -0.00000    0.00675    2.38041
 32 Ti    0.00000   -0.03595   -0.48673
 33 O    -0.73343    0.00634   -0.04015
 34 O     0.73343    0.00634   -0.04015
 35 O    -0.00000    0.02509   -1.15602
 36 O     0.00000   -0.01549    0.38918
 37 Ti   -0.00000    0.10363   -0.60297
 38 Ti   -0.00000    0.04483   -0.68046
 39 O     0.00639   -0.01332    0.10094
 40 O    -0.00639   -0.01332    0.10094
 41 O     0.00000   -0.04218    0.61732
 42 O     0.00000   -0.07395    0.93375
 43 Ti    0.00000   -0.37402   -1.03407
 44 Ti    0.00000   -0.11677   -3.17430
 45 O    -0.54317    1.15687    0.36376
 46 O     0.54317    1.15687    0.36376
 47 O     0.00000   -0.08291    0.62548
 48 O    -0.00000    0.00035    1.97718
 49 Ti    0.00000   -0.00192   -3.03529
 50 Ti   -0.00000    0.00177    3.27392
 51 O    -2.35643   -0.00048   -1.02444
 52 O     2.35643   -0.00048   -1.02444
 53 O    -0.00000    0.01420    0.73037
 54 O     0.00000   -0.00097   -1.93329
 55 Ti   -0.00000    0.00029    2.38282
 56 Ti    0.00000   -0.05385   -0.53459
 57 O    -0.73598    0.02455   -0.03173
 58 O     0.73598    0.02455   -0.03173
 59 O    -0.00000    0.04238   -1.19281
 60 O    -0.00000    0.05792    0.31904
 61 Ti    0.00000   -0.05000   -0.56891
 62 Ti   -0.00000    0.03399   -0.63124
 63 O     0.01448    0.00212    0.10207
 64 O    -0.01448    0.00212    0.10207
 65 O     0.00000   -0.02837    0.95035
 66 O     0.00000   -0.14006    0.83202
 67 Ti   -0.00000    0.63697   -0.91403
 68 Ti   -0.00000    1.03769   -1.14660
 69 O    -0.72837   -1.27532    0.88534
 70 O     0.72837   -1.27532    0.88534
 71 O     0.00000   -0.26255    0.08547
 72 O     0.00000   -0.00788    0.09826
 73 N     0.00000   -0.32129    0.11861
 74 O     0.00000   -0.06088    0.93996
 75 N    -0.00000    0.71177    0.31303

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.601007   25.162634    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.833902   24.030330    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.411484   24.627166    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.616578   23.721001    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:52:42  -2.88   +inf  -620.247711    3      1      
iter:   2  01:54:21  -3.49  -3.26  -620.322773    3      1      
iter:   3  01:56:00  -3.99  -3.14  -620.269954    3      1      
iter:   4  01:57:38  -4.26  -3.84  -620.264245    3      1      
iter:   5  01:59:17  -4.29  -3.90  -620.285498    3      1      
iter:   6  02:00:56  -4.48  -3.53  -620.271449    3      1      
iter:   7  02:02:34  -4.95  -3.95  -620.267395    2      1      
iter:   8  02:04:13  -5.08  -4.26  -620.265947    2      1      
iter:   9  02:05:51  -5.46  -4.35  -620.266855    2      1      
iter:  10  02:07:30  -5.84  -4.56  -620.266880    2      1      
iter:  11  02:09:08  -5.95  -4.67  -620.267478    2      1      
iter:  12  02:10:47  -6.28  -4.68  -620.266848    2      1      
iter:  13  02:12:26  -6.58  -4.95  -620.266869    2      1      
iter:  14  02:14:04  -6.74  -5.01  -620.267061    2      1      
iter:  15  02:15:43  -7.27  -5.18  -620.267060    2      1      
iter:  16  02:17:22  -7.34  -5.37  -620.266958    2      1      
iter:  17  02:19:15  -7.72  -5.48  -620.266999    2      1      

Converged after 17 iterations.

Dipole moment: (-53.281785, -47.006121, 0.516379) |e|*Ang

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

Kinetic:       +667.549799
Potential:     -825.794372
External:        +0.000000
XC:            -493.999770
Entropy (-ST):   -0.358274
Local:          +32.156480
--------------------------
Free energy:   -620.446136
Extrapolated:  -620.266999

Fermi level: -6.26406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.45364    0.19320
  0   298     -6.34499    0.15377
  0   299     -6.18658    0.07010
  0   300     -5.27506    0.00001

  1   297     -6.51174    0.41000
  1   298     -6.40230    0.35527
  1   299     -6.18458    0.13828
  1   300     -5.27201    0.00002



Forces in eV/Ang:
  0 O    -0.00000    0.00027    1.97658
  1 Ti   -0.00000    0.00056   -3.04586
  2 Ti    0.00000   -0.00115    3.27517
  3 O    -2.35720   -0.00016   -1.02496
  4 O     2.35720   -0.00016   -1.02496
  5 O     0.00000   -0.00631    0.72809
  6 O    -0.00000    0.00420   -1.93363
  7 Ti    0.00000   -0.00240    2.36815
  8 Ti   -0.00000    0.09170   -0.47615
  9 O    -0.69767    0.00978   -0.06349
 10 O     0.69767    0.00978   -0.06349
 11 O    -0.00000    0.02185   -1.16824
 12 O     0.00000   -0.03650    0.33583
 13 Ti    0.00000   -0.01343   -0.59645
 14 Ti    0.00000   -0.07056   -0.66345
 15 O     0.02281    0.02465    0.11055
 16 O    -0.02281    0.02465    0.11055
 17 O    -0.00000    0.07959    0.96559
 18 O    -0.00000    0.15520    0.87440
 19 Ti    0.00000   -0.16219   -0.77086
 20 Ti    0.00000   -1.34628   -1.48287
 21 O    -0.26880    0.09931    0.23036
 22 O     0.26880    0.09931    0.23036
 23 O    -0.00000    0.36246    0.26993
 24 O    -0.00000    0.00093    1.97414
 25 Ti    0.00000   -0.00021   -3.03239
 26 Ti    0.00000   -0.00002    3.27268
 27 O    -2.35677    0.00076   -1.02454
 28 O     2.35677    0.00076   -1.02454
 29 O    -0.00000    0.00541    0.71567
 30 O    -0.00000    0.00282   -1.93060
 31 Ti   -0.00000    0.00675    2.38013
 32 Ti    0.00000   -0.03592   -0.48908
 33 O    -0.73383    0.00632   -0.03982
 34 O     0.73383    0.00632   -0.03982
 35 O    -0.00000    0.02513   -1.15468
 36 O     0.00000   -0.01544    0.39188
 37 Ti   -0.00000    0.10843   -0.60582
 38 Ti   -0.00000    0.04486   -0.68673
 39 O     0.00588   -0.01359    0.10223
 40 O    -0.00588   -0.01359    0.10223
 41 O     0.00000   -0.04201    0.61514
 42 O     0.00000   -0.07405    0.94097
 43 Ti    0.00000   -0.37265   -1.04053
 44 Ti    0.00000   -0.11006   -3.22043
 45 O    -0.55065    1.15547    0.37731
 46 O     0.55065    1.15547    0.37731
 47 O     0.00000   -0.08199    0.62743
 48 O    -0.00000    0.00035    1.97714
 49 Ti    0.00000   -0.00194   -3.03521
 50 Ti   -0.00000    0.00176    3.27432
 51 O    -2.35677   -0.00048   -1.02442
 52 O     2.35677   -0.00048   -1.02442
 53 O    -0.00000    0.01419    0.73111
 54 O     0.00000   -0.00099   -1.93282
 55 Ti   -0.00000    0.00038    2.38259
 56 Ti    0.00000   -0.05388   -0.53712
 57 O    -0.73638    0.02458   -0.03138
 58 O     0.73638    0.02458   -0.03138
 59 O    -0.00000    0.04240   -1.19155
 60 O    -0.00000    0.05889    0.32248
 61 Ti    0.00000   -0.05412   -0.57197
 62 Ti   -0.00000    0.03386   -0.63803
 63 O     0.01383    0.00245    0.10339
 64 O    -0.01383    0.00245    0.10339
 65 O     0.00000   -0.02773    0.95784
 66 O     0.00000   -0.14003    0.83947
 67 Ti   -0.00000    0.63473   -0.92133
 68 Ti   -0.00000    1.03682   -1.15541
 69 O    -0.73129   -1.27495    0.88982
 70 O     0.73129   -1.27495    0.88982
 71 O     0.00000   -0.26222    0.08909
 72 O    -0.00000    0.04947    0.00344
 73 N     0.00000   -0.29735    0.20946
 74 O     0.00000   -0.09038    0.91863
 75 N    -0.00000    0.63477    0.37756

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.597693   25.170943    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.823645   24.040759    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.407602   24.640028    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.624270   23.725732    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:43:43  -2.80   +inf  -620.306854    3      1      
iter:   2  02:45:21  -3.48  -3.49  -620.275236    3      1      
iter:   3  02:47:00  -3.92  -3.35  -620.292688    2      1      
iter:   4  02:48:39  -3.99  -3.82  -620.288833    3      1      
iter:   5  02:50:16  -4.35  -3.88  -620.293198    2      1      
iter:   6  02:51:55  -4.31  -3.94  -620.293486    2      1      
iter:   7  02:53:33  -4.65  -4.04  -620.290826    2      1      
iter:   8  02:55:11  -5.01  -4.37  -620.290608    2      1      
iter:   9  02:56:50  -5.47  -4.57  -620.290515    2      1      
iter:  10  02:58:28  -5.61  -4.61  -620.290675    2      1      
iter:  11  03:00:07  -5.83  -4.77  -620.291026    2      1      
iter:  12  03:01:46  -6.08  -4.85  -620.290329    2      1      
iter:  13  03:03:23  -6.30  -4.87  -620.290923    2      1      
iter:  14  03:05:02  -6.49  -5.07  -620.290648    2      1      
iter:  15  03:06:41  -6.78  -5.22  -620.290737    2      1      
iter:  16  03:08:19  -7.07  -5.40  -620.290751    2      1      
iter:  17  03:09:58  -7.33  -5.45  -620.290695    2      1      
iter:  18  03:11:36  -7.60  -5.66  -620.290685    2      1      

Converged after 18 iterations.

Dipole moment: (-53.281883, -47.023568, 0.543311) |e|*Ang

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

Kinetic:       +667.787342
Potential:     -826.045728
External:        +0.000000
XC:            -494.011304
Entropy (-ST):   -0.356706
Local:          +32.157358
--------------------------
Free energy:   -620.469038
Extrapolated:  -620.290685

Fermi level: -6.23889

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.42882    0.19329
  0   298     -6.32129    0.15446
  0   299     -6.16032    0.06957
  0   300     -5.27200    0.00001

  1   297     -6.48682    0.41008
  1   298     -6.37844    0.35621
  1   299     -6.15800    0.13694
  1   300     -5.26930    0.00003



Forces in eV/Ang:
  0 O    -0.00000    0.00026    1.97639
  1 Ti   -0.00000    0.00056   -3.04687
  2 Ti    0.00000   -0.00114    3.27568
  3 O    -2.35746   -0.00016   -1.02517
  4 O     2.35746   -0.00016   -1.02517
  5 O     0.00000   -0.00632    0.72869
  6 O    -0.00000    0.00422   -1.93331
  7 Ti    0.00000   -0.00239    2.36783
  8 Ti   -0.00000    0.09174   -0.48024
  9 O    -0.69834    0.00980   -0.06309
 10 O     0.69834    0.00980   -0.06309
 11 O    -0.00000    0.02188   -1.16644
 12 O     0.00000   -0.03770    0.34065
 13 Ti    0.00000   -0.01350   -0.60562
 14 Ti    0.00000   -0.07017   -0.67384
 15 O     0.02231    0.02444    0.11245
 16 O    -0.02231    0.02444    0.11245
 17 O    -0.00000    0.07854    0.97838
 18 O    -0.00000    0.15434    0.88398
 19 Ti    0.00000   -0.16289   -0.78373
 20 Ti    0.00000   -1.34063   -1.51293
 21 O    -0.26902    0.10091    0.23558
 22 O     0.26902    0.10091    0.23558
 23 O    -0.00000    0.36087    0.27874
 24 O    -0.00000    0.00093    1.97390
 25 Ti    0.00000   -0.00018   -3.03338
 26 Ti    0.00000   -0.00004    3.27316
 27 O    -2.35704    0.00076   -1.02474
 28 O     2.35704    0.00076   -1.02474
 29 O    -0.00000    0.00540    0.71619
 30 O    -0.00000    0.00282   -1.93026
 31 Ti   -0.00000    0.00668    2.37979
 32 Ti    0.00000   -0.03596   -0.49291
 33 O    -0.73447    0.00629   -0.03940
 34 O     0.73447    0.00629   -0.03940
 35 O    -0.00000    0.02514   -1.15279
 36 O     0.00000   -0.01538    0.39589
 37 Ti   -0.00000    0.11420   -0.61143
 38 Ti   -0.00000    0.04504   -0.69715
 39 O     0.00511   -0.01394    0.10390
 40 O    -0.00511   -0.01394    0.10390
 41 O     0.00000   -0.04188    0.61312
 42 O     0.00000   -0.07415    0.95083
 43 Ti    0.00000   -0.36941   -1.05100
 44 Ti    0.00000   -0.10961   -3.25600
 45 O    -0.55763    1.15289    0.39221
 46 O     0.55763    1.15289    0.39221
 47 O     0.00000   -0.08097    0.63201
 48 O    -0.00000    0.00035    1.97693
 49 Ti    0.00000   -0.00198   -3.03621
 50 Ti   -0.00000    0.00177    3.27480
 51 O    -2.35704   -0.00048   -1.02463
 52 O     2.35704   -0.00048   -1.02463
 53 O    -0.00000    0.01421    0.73168
 54 O     0.00000   -0.00100   -1.93251
 55 Ti   -0.00000    0.00044    2.38225
 56 Ti    0.00000   -0.05391   -0.54119
 57 O    -0.73704    0.02460   -0.03096
 58 O     0.73704    0.02460   -0.03096
 59 O    -0.00000    0.04244   -1.18981
 60 O    -0.00000    0.06008    0.32717
 61 Ti    0.00000   -0.05927   -0.57774
 62 Ti   -0.00000    0.03359   -0.64925
 63 O     0.01285    0.00285    0.10513
 64 O    -0.01285    0.00285    0.10513
 65 O     0.00000   -0.02694    0.96828
 66 O     0.00000   -0.13997    0.84980
 67 Ti   -0.00000    0.63181   -0.93167
 68 Ti   -0.00000    1.03451   -1.16824
 69 O    -0.73426   -1.27411    0.89501
 70 O     0.73426   -1.27411    0.89501
 71 O     0.00000   -0.26150    0.09548
 72 O    -0.00000    0.04286    0.19530
 73 N     0.00000   -0.20578   -0.02516
 74 O     0.00000   -0.08584    0.91128
 75 N    -0.00000    0.56807    0.44555

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.593947   25.183536    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.812572   24.050146    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.403081   24.654978    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.632407   23.732550    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:41:18  -2.66   +inf  -620.291424    4      1      
iter:   2  03:42:56  -3.15  -2.97  -620.446128    3      1      
iter:   3  03:44:35  -3.76  -2.91  -620.332978    3      1      
iter:   4  03:46:14  -3.75  -3.46  -620.292717    3      1      
iter:   5  03:47:53  -4.40  -3.21  -620.312376    2      1      
iter:   6  03:49:31  -4.39  -3.80  -620.331382    2      1      
iter:   7  03:51:10  -4.51  -3.57  -620.320355    2      1      
iter:   8  03:52:48  -4.97  -3.90  -620.320891    2      1      
iter:   9  03:54:27  -5.21  -3.93  -620.316860    2      1      
iter:  10  03:56:06  -5.40  -4.32  -620.316028    2      1      
iter:  11  03:57:44  -5.73  -4.59  -620.316042    2      1      
iter:  12  03:59:23  -6.04  -4.65  -620.315998    2      1      
iter:  13  04:01:07  -6.35  -4.72  -620.316274    2      1      
iter:  14  04:03:06  -6.46  -4.76  -620.315949    2      1      
iter:  15  04:04:56  -6.88  -4.82  -620.316086    2      1      
iter:  16  04:06:34  -7.10  -4.89  -620.315866    2      1      
iter:  17  04:08:12  -7.29  -5.15  -620.315927    2      1      
iter:  18  04:09:51  -7.51  -5.29  -620.315940    2      1      

Converged after 18 iterations.

Dipole moment: (-53.281975, -47.030021, 0.558150) |e|*Ang

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

Kinetic:       +667.343112
Potential:     -825.760776
External:        +0.000000
XC:            -493.878497
Entropy (-ST):   -0.355543
Local:          +32.157993
--------------------------
Free energy:   -620.493711
Extrapolated:  -620.315940

Fermi level: -6.22500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.41518    0.19335
  0   298     -6.30852    0.15499
  0   299     -6.14552    0.06914
  0   300     -5.28648    0.00002

  1   297     -6.47312    0.41014
  1   298     -6.36555    0.35691
  1   299     -6.14296    0.13586
  1   300     -5.28409    0.00004



Forces in eV/Ang:
  0 O    -0.00000    0.00026    1.97674
  1 Ti   -0.00000    0.00056   -3.04674
  2 Ti    0.00000   -0.00115    3.27595
  3 O    -2.35785   -0.00016   -1.02523
  4 O     2.35785   -0.00016   -1.02523
  5 O     0.00000   -0.00633    0.72942
  6 O    -0.00000    0.00423   -1.93291
  7 Ti    0.00000   -0.00242    2.36769
  8 Ti   -0.00000    0.09171   -0.48310
  9 O    -0.69894    0.00981   -0.06278
 10 O     0.69894    0.00981   -0.06278
 11 O    -0.00000    0.02189   -1.16464
 12 O     0.00000   -0.03881    0.34506
 13 Ti    0.00000   -0.01324   -0.61271
 14 Ti    0.00000   -0.06967   -0.68091
 15 O     0.02212    0.02412    0.11401
 16 O    -0.02212    0.02412    0.11401
 17 O    -0.00000    0.07766    0.98886
 18 O    -0.00000    0.15377    0.89186
 19 Ti    0.00000   -0.16098   -0.79183
 20 Ti    0.00000   -1.33686   -1.53448
 21 O    -0.27048    0.10191    0.23949
 22 O     0.27048    0.10191    0.23949
 23 O    -0.00000    0.35993    0.28107
 24 O    -0.00000    0.00093    1.97425
 25 Ti    0.00000   -0.00017   -3.03324
 26 Ti    0.00000   -0.00003    3.27342
 27 O    -2.35744    0.00076   -1.02480
 28 O     2.35744    0.00076   -1.02480
 29 O    -0.00000    0.00541    0.71685
 30 O    -0.00000    0.00281   -1.92984
 31 Ti   -0.00000    0.00660    2.37962
 32 Ti    0.00000   -0.03598   -0.49556
 33 O    -0.73505    0.00626   -0.03909
 34 O     0.73505    0.00626   -0.03909
 35 O    -0.00000    0.02517   -1.15093
 36 O     0.00000   -0.01531    0.39947
 37 Ti   -0.00000    0.11904   -0.61507
 38 Ti   -0.00000    0.04488   -0.70466
 39 O     0.00459   -0.01421    0.10532
 40 O    -0.00459   -0.01421    0.10532
 41 O     0.00000   -0.04151    0.61149
 42 O     0.00000   -0.07382    0.95925
 43 Ti    0.00000   -0.36967   -1.05762
 44 Ti    0.00000   -0.11690   -3.27707
 45 O    -0.56730    1.15483    0.40902
 46 O     0.56730    1.15483    0.40902
 47 O     0.00000   -0.07871    0.63487
 48 O    -0.00000    0.00035    1.97729
 49 Ti    0.00000   -0.00198   -3.03608
 50 Ti   -0.00000    0.00177    3.27508
 51 O    -2.35743   -0.00049   -1.02469
 52 O     2.35743   -0.00049   -1.02469
 53 O    -0.00000    0.01422    0.73241
 54 O     0.00000   -0.00101   -1.93211
 55 Ti   -0.00000    0.00055    2.38207
 56 Ti    0.00000   -0.05389   -0.54407
 57 O    -0.73763    0.02463   -0.03064
 58 O     0.73763    0.02463   -0.03064
 59 O    -0.00000    0.04249   -1.18805
 60 O    -0.00000    0.06118    0.33150
 61 Ti    0.00000   -0.06400   -0.58192
 62 Ti   -0.00000    0.03347   -0.65771
 63 O     0.01218    0.00331    0.10666
 64 O    -0.01218    0.00331    0.10666
 65 O     0.00000   -0.02650    0.97766
 66 O     0.00000   -0.14053    0.85856
 67 Ti   -0.00000    0.62961   -0.93915
 68 Ti   -0.00000    1.03730   -1.17799
 69 O    -0.73979   -1.27735    0.90108
 70 O     0.73979   -1.27735    0.90108
 71 O     0.00000   -0.26277    0.09911
 72 O    -0.00000    0.08256   -0.06488
 73 N     0.00000   -0.14468    0.25006
 74 O     0.00000   -0.02053    0.89563
 75 N    -0.00000    0.50437    0.47935

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.590089   25.196019    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.799900   24.065563    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.398826   24.673283    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.641089   23.742323    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:32:33  -2.54   +inf  -620.361358    3      1      
iter:   2  04:34:11  -3.30  -3.47  -620.335419    3      1      
iter:   3  04:35:50  -3.76  -3.40  -620.351747    2      1      
iter:   4  04:37:28  -3.76  -3.67  -620.345110    3      1      
iter:   5  04:39:07  -4.31  -3.83  -620.349235    3      1      
iter:   6  04:40:45  -4.08  -3.85  -620.348377    2      1      
iter:   7  04:42:24  -4.62  -3.98  -620.346572    2      1      
iter:   8  04:44:20  -4.85  -4.27  -620.345405    2      1      
iter:   9  04:46:11  -5.13  -4.42  -620.346471    2      1      
iter:  10  04:47:49  -5.48  -4.58  -620.345690    2      1      
iter:  11  04:49:27  -5.69  -4.67  -620.346354    2      1      
iter:  12  04:51:05  -6.00  -4.73  -620.345852    2      1      
iter:  13  04:52:43  -6.21  -4.76  -620.346239    2      1      
iter:  14  04:54:22  -6.63  -4.95  -620.345902    2      1      
iter:  15  04:56:01  -6.51  -4.96  -620.346087    2      1      
iter:  16  04:57:39  -6.85  -5.07  -620.346140    2      1      
iter:  17  04:59:16  -7.09  -5.39  -620.346046    2      1      
iter:  18  05:00:55  -7.25  -5.49  -620.346070    2      1      
iter:  19  05:02:33  -7.49  -5.59  -620.346065    1      1      

Converged after 19 iterations.

Dipole moment: (-53.282091, -47.050495, 0.591180) |e|*Ang

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

Kinetic:       +667.530540
Potential:     -825.976538
External:        +0.000000
XC:            -493.881059
Entropy (-ST):   -0.353666
Local:          +32.157825
--------------------------
Free energy:   -620.522898
Extrapolated:  -620.346065

Fermi level: -6.19415

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.38480    0.19347
  0   298     -6.27953    0.15586
  0   299     -6.11328    0.06848
  0   300     -5.28040    0.00002

  1   297     -6.44263    0.41025
  1   298     -6.33635    0.35807
  1   299     -6.11036    0.13422
  1   300     -5.27833    0.00005



Forces in eV/Ang:
  0 O    -0.00000    0.00026    1.97637
  1 Ti   -0.00000    0.00056   -3.04789
  2 Ti    0.00000   -0.00114    3.27657
  3 O    -2.35823   -0.00016   -1.02536
  4 O     2.35823   -0.00016   -1.02536
  5 O     0.00000   -0.00633    0.73041
  6 O    -0.00000    0.00427   -1.93224
  7 Ti    0.00000   -0.00248    2.36718
  8 Ti   -0.00000    0.09168   -0.48858
  9 O    -0.69972    0.00983   -0.06210
 10 O     0.69972    0.00983   -0.06210
 11 O    -0.00000    0.02193   -1.16248
 12 O     0.00000   -0.04036    0.35119
 13 Ti    0.00000   -0.01299   -0.62392
 14 Ti    0.00000   -0.06935   -0.69286
 15 O     0.02145    0.02369    0.11660
 16 O    -0.02145    0.02369    0.11660
 17 O    -0.00000    0.07614    1.00449
 18 O    -0.00000    0.15247    0.90371
 19 Ti    0.00000   -0.16018   -0.80795
 20 Ti    0.00000   -1.32797   -1.56984
 21 O    -0.27083    0.10306    0.24563
 22 O     0.27083    0.10306    0.24563
 23 O    -0.00000    0.35790    0.29148
 24 O    -0.00000    0.00093    1.97384
 25 Ti    0.00000   -0.00013   -3.03437
 26 Ti    0.00000   -0.00004    3.27401
 27 O    -2.35782    0.00077   -1.02494
 28 O     2.35782    0.00077   -1.02494
 29 O    -0.00000    0.00540    0.71780
 30 O    -0.00000    0.00281   -1.92915
 31 Ti   -0.00000    0.00653    2.37899
 32 Ti    0.00000   -0.03598   -0.50083
 33 O    -0.73578    0.00624   -0.03842
 34 O     0.73578    0.00624   -0.03842
 35 O    -0.00000    0.02520   -1.14865
 36 O     0.00000   -0.01512    0.40478
 37 Ti   -0.00000    0.12552   -0.62203
 38 Ti   -0.00000    0.04484   -0.71729
 39 O     0.00365   -0.01459    0.10754
 40 O    -0.00365   -0.01459    0.10754
 41 O     0.00000   -0.04110    0.60979
 42 O     0.00000   -0.07351    0.97132
 43 Ti    0.00000   -0.36757   -1.07057
 44 Ti    0.00000   -0.14013   -3.26621
 45 O    -0.57642    1.15419    0.42802
 46 O     0.57642    1.15419    0.42802
 47 O     0.00000   -0.07647    0.64060
 48 O    -0.00000    0.00035    1.97691
 49 Ti    0.00000   -0.00202   -3.03721
 50 Ti   -0.00000    0.00178    3.27570
 51 O    -2.35781   -0.00049   -1.02483
 52 O     2.35781   -0.00049   -1.02483
 53 O    -0.00000    0.01422    0.73338
 54 O     0.00000   -0.00103   -1.93145
 55 Ti   -0.00000    0.00067    2.38148
 56 Ti    0.00000   -0.05391   -0.54950
 57 O    -0.73839    0.02463   -0.02996
 58 O     0.73839    0.02463   -0.02996
 59 O    -0.00000    0.04252   -1.18589
 60 O    -0.00000    0.06254    0.33752
 61 Ti    0.00000   -0.07016   -0.58981
 62 Ti   -0.00000    0.03359   -0.67160
 63 O     0.01103    0.00391    0.10895
 64 O    -0.01103    0.00391    0.10895
 65 O     0.00000   -0.02559    0.99133
 66 O     0.00000   -0.14062    0.87168
 67 Ti   -0.00000    0.62635   -0.95200
 68 Ti   -0.00000    1.03747   -1.19453
 69 O    -0.74501   -1.27929    0.90737
 70 O     0.74501   -1.27929    0.90737
 71 O     0.00000   -0.26283    0.10690
 72 O    -0.00000    0.01249    0.22660
 73 N     0.00000   -0.06724   -0.04282
 74 O     0.00000   -0.03217    0.93151
 75 N    -0.00000    0.46447    0.49508

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.584530   25.215929    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.784841   24.082671    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.393758   24.697141    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.650922   23.756129    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:43:54  -2.29   +inf  -620.364763    4      1      
iter:   2  05:45:31  -2.82  -2.79  -620.598940    2      1      
iter:   3  05:47:09  -3.51  -2.79  -620.424590    3      1      
iter:   4  05:48:46  -3.44  -3.20  -620.354276    3      1      
iter:   5  05:50:23  -3.92  -2.96  -620.356148    3      1      
iter:   6  05:52:00  -3.97  -3.08  -620.405091    3      1      
iter:   7  05:53:37  -4.29  -3.44  -620.372567    2      1      
iter:   8  05:55:14  -4.72  -3.59  -620.385422    2      1      
iter:   9  05:56:51  -4.80  -3.99  -620.380752    2      1      
iter:  10  05:58:29  -5.22  -4.10  -620.382083    2      1      
iter:  11  06:00:10  -5.61  -4.34  -620.382865    2      1      
iter:  12  06:01:51  -5.79  -4.49  -620.382931    2      1      
iter:  13  06:03:33  -5.88  -4.65  -620.382998    2      1      
iter:  14  06:05:14  -6.46  -4.68  -620.382650    2      1      
iter:  15  06:06:56  -6.48  -4.81  -620.382685    2      1      
iter:  16  06:08:37  -7.04  -4.91  -620.382675    2      1      
iter:  17  06:10:19  -7.02  -4.96  -620.382870    1      1      
iter:  18  06:12:00  -7.06  -5.15  -620.382820    2      1      
iter:  19  06:13:42  -7.51  -5.25  -620.382831    2      1      

Converged after 19 iterations.

Dipole moment: (-53.282219, -47.060588, 0.611919) |e|*Ang

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

Kinetic:       +666.822445
Potential:     -825.495754
External:        +0.000000
XC:            -493.688004
Entropy (-ST):   -0.352117
Local:          +32.154541
--------------------------
Free energy:   -620.558889
Extrapolated:  -620.382831

Fermi level: -6.17460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.36567    0.19358
  0   298     -6.26157    0.15660
  0   299     -6.09243    0.06787
  0   300     -5.29371    0.00003

  1   297     -6.42343    0.41036
  1   298     -6.31822    0.35905
  1   299     -6.08924    0.13275
  1   300     -5.29194    0.00007



Forces in eV/Ang:
  0 O    -0.00000    0.00026    1.97728
  1 Ti   -0.00000    0.00055   -3.04795
  2 Ti    0.00000   -0.00114    3.27722
  3 O    -2.35844   -0.00016   -1.02536
  4 O     2.35844   -0.00016   -1.02536
  5 O     0.00000   -0.00633    0.73122
  6 O    -0.00000    0.00428   -1.93163
  7 Ti    0.00000   -0.00263    2.36615
  8 Ti   -0.00000    0.09164   -0.49376
  9 O    -0.70060    0.00982   -0.06176
 10 O     0.70060    0.00982   -0.06176
 11 O    -0.00000    0.02191   -1.16071
 12 O     0.00000   -0.04190    0.35682
 13 Ti    0.00000   -0.01245   -0.63373
 14 Ti    0.00000   -0.06894   -0.70168
 15 O     0.02132    0.02303    0.11874
 16 O    -0.02132    0.02303    0.11874
 17 O    -0.00000    0.07479    1.01844
 18 O    -0.00000    0.15127    0.91384
 19 Ti    0.00000   -0.15628   -0.81929
 20 Ti    0.00000   -1.32010   -1.59746
 21 O    -0.27285    0.10375    0.25061
 22 O     0.27285    0.10375    0.25061
 23 O    -0.00000    0.35627    0.29554
 24 O    -0.00000    0.00092    1.97477
 25 Ti    0.00000   -0.00010   -3.03441
 26 Ti    0.00000   -0.00002    3.27468
 27 O    -2.35803    0.00077   -1.02493
 28 O     2.35803    0.00077   -1.02493
 29 O    -0.00000    0.00541    0.71854
 30 O    -0.00000    0.00280   -1.92850
 31 Ti   -0.00000    0.00660    2.37784
 32 Ti    0.00000   -0.03592   -0.50579
 33 O    -0.73664    0.00623   -0.03813
 34 O     0.73664    0.00623   -0.03813
 35 O    -0.00000    0.02527   -1.14669
 36 O     0.00000   -0.01485    0.40962
 37 Ti   -0.00000    0.13146   -0.62741
 38 Ti   -0.00000    0.04460   -0.72725
 39 O     0.00326   -0.01480    0.10942
 40 O    -0.00326   -0.01480    0.10942
 41 O     0.00000   -0.04023    0.60872
 42 O     0.00000   -0.07247    0.98230
 43 Ti    0.00000   -0.36857   -1.07897
 44 Ti    0.00000   -0.17604   -3.22424
 45 O    -0.58979    1.15857    0.45064
 46 O     0.58979    1.15857    0.45064
 47 O     0.00000   -0.07250    0.64423
 48 O    -0.00000    0.00037    1.97783
 49 Ti    0.00000   -0.00204   -3.03721
 50 Ti   -0.00000    0.00176    3.27638
 51 O    -2.35803   -0.00050   -1.02481
 52 O     2.35803   -0.00050   -1.02481
 53 O    -0.00000    0.01423    0.73419
 54 O     0.00000   -0.00104   -1.93084
 55 Ti   -0.00000    0.00075    2.38043
 56 Ti    0.00000   -0.05397   -0.55463
 57 O    -0.73927    0.02465   -0.02962
 58 O     0.73927    0.02465   -0.02962
 59 O    -0.00000    0.04256   -1.18405
 60 O    -0.00000    0.06388    0.34314
 61 Ti    0.00000   -0.07619   -0.59656
 62 Ti   -0.00000    0.03375   -0.68308
 63 O     0.01052    0.00460    0.11097
 64 O    -0.01052    0.00460    0.11097
 65 O     0.00000   -0.02524    1.00467
 66 O     0.00000   -0.14149    0.88361
 67 Ti   -0.00000    0.62287   -0.96202
 68 Ti   -0.00000    1.04327   -1.20864
 69 O    -0.75430   -1.28675    0.91417
 70 O     0.75430   -1.28675    0.91417
 71 O     0.00000   -0.26531    0.11182
 72 O    -0.00000    0.07952    0.02640
 73 N     0.00000    0.00001    0.08235
 74 O     0.00000   -0.04636    0.88311
 75 N    -0.00000    0.46285    0.45651

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.579586   25.237486    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.769632   24.102245    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.388462   24.722221    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.660488   23.772069    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:34:15  -2.25   +inf  -620.395917    4      1      
iter:   2  06:35:57  -2.86  -2.86  -620.594637    2      1      
iter:   3  06:37:39  -3.50  -2.83  -620.448670    3      1      
iter:   4  06:39:20  -3.26  -3.29  -620.401992    3      1      
iter:   5  06:41:02  -3.93  -2.74  -620.390007    3      1      
iter:   6  06:42:44  -3.93  -2.97  -620.427650    3      1      
iter:   7  06:44:25  -4.19  -3.66  -620.395559    3      1      
iter:   8  06:46:07  -4.35  -3.21  -620.426125    2      1      
iter:   9  06:47:48  -4.57  -3.78  -620.426932    2      1      
iter:  10  06:49:30  -4.97  -3.76  -620.416524    3      1      
iter:  11  06:51:11  -5.55  -4.16  -620.419072    2      1      
iter:  12  06:52:53  -5.71  -4.46  -620.418867    2      1      
iter:  13  06:54:35  -5.82  -4.66  -620.419064    2      1      
iter:  14  06:56:16  -6.23  -4.68  -620.418706    2      1      
iter:  15  06:57:58  -6.51  -4.69  -620.418730    2      1      
iter:  16  06:59:39  -6.89  -4.92  -620.418767    2      1      
iter:  17  07:01:22  -6.94  -4.97  -620.418953    1      1      
iter:  18  07:03:03  -6.98  -5.22  -620.418961    2      1      
iter:  19  07:04:45  -7.35  -5.31  -620.418993    2      1      
iter:  20  07:06:27  -7.67  -5.43  -620.418882    2      1      

Converged after 20 iterations.

Dipole moment: (-53.282357, -47.071571, 0.635994) |e|*Ang

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

Kinetic:       +666.204494
Potential:     -825.081384
External:        +0.000000
XC:            -493.519911
Entropy (-ST):   -0.350739
Local:          +32.153289
--------------------------
Free energy:   -620.594251
Extrapolated:  -620.418882

Fermi level: -6.15216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.34352    0.19365
  0   298     -6.24087    0.15740
  0   299     -6.06873    0.06728
  0   300     -5.30247    0.00005

  1   297     -6.40115    0.41042
  1   298     -6.29729    0.36009
  1   299     -6.06528    0.13134
  1   300     -5.30095    0.00009



Forces in eV/Ang:
  0 O    -0.00000    0.00026    1.97647
  1 Ti   -0.00000    0.00055   -3.04983
  2 Ti    0.00000   -0.00115    3.27729
  3 O    -2.35898   -0.00015   -1.02558
  4 O     2.35898   -0.00015   -1.02558
  5 O     0.00000   -0.00633    0.73227
  6 O    -0.00000    0.00430   -1.93101
  7 Ti    0.00000   -0.00252    2.36585
  8 Ti   -0.00000    0.09161   -0.49862
  9 O    -0.70139    0.00986   -0.06101
 10 O     0.70139    0.00986   -0.06101
 11 O    -0.00000    0.02194   -1.15833
 12 O     0.00000   -0.04336    0.36315
 13 Ti    0.00000   -0.01142   -0.64535
 14 Ti    0.00000   -0.06821   -0.71383
 15 O     0.02083    0.02240    0.12100
 16 O    -0.02083    0.02240    0.12100
 17 O    -0.00000    0.07311    1.03314
 18 O    -0.00000    0.15001    0.92404
 19 Ti    0.00000   -0.15291   -0.83140
 20 Ti    0.00000   -1.31274   -1.62745
 21 O    -0.27483    0.10420    0.25582
 22 O     0.27483    0.10420    0.25582
 23 O    -0.00000    0.35446    0.30007
 24 O    -0.00000    0.00093    1.97393
 25 Ti    0.00000   -0.00008   -3.03629
 26 Ti    0.00000   -0.00004    3.27468
 27 O    -2.35858    0.00077   -1.02516
 28 O     2.35858    0.00077   -1.02516
 29 O    -0.00000    0.00540    0.71955
 30 O    -0.00000    0.00279   -1.92785
 31 Ti   -0.00000    0.00635    2.37753
 32 Ti    0.00000   -0.03604   -0.51053
 33 O    -0.73740    0.00618   -0.03734
 34 O     0.73740    0.00618   -0.03734
 35 O    -0.00000    0.02530   -1.14410
 36 O     0.00000   -0.01466    0.41521
 37 Ti   -0.00000    0.13685   -0.63516
 38 Ti   -0.00000    0.04418   -0.74007
 39 O     0.00242   -0.01506    0.11131
 40 O    -0.00242   -0.01506    0.11131
 41 O     0.00000   -0.03925    0.60810
 42 O     0.00000   -0.07133    0.99357
 43 Ti    0.00000   -0.36912   -1.08882
 44 Ti    0.00000   -0.21649   -3.15866
 45 O    -0.60238    1.16360    0.47312
 46 O     0.60238    1.16360    0.47312
 47 O     0.00000   -0.06820    0.64863
 48 O    -0.00000    0.00036    1.97701
 49 Ti    0.00000   -0.00206   -3.03913
 50 Ti   -0.00000    0.00179    3.27642
 51 O    -2.35858   -0.00050   -1.02505
 52 O     2.35858   -0.00050   -1.02505
 53 O    -0.00000    0.01424    0.73523
 54 O     0.00000   -0.00105   -1.93023
 55 Ti   -0.00000    0.00089    2.38003
 56 Ti    0.00000   -0.05389   -0.55956
 57 O    -0.74005    0.02467   -0.02888
 58 O     0.74005    0.02467   -0.02888
 59 O    -0.00000    0.04261   -1.18165
 60 O    -0.00000    0.06513    0.34943
 61 Ti    0.00000   -0.08220   -0.60555
 62 Ti   -0.00000    0.03380   -0.69782
 63 O     0.00951    0.00531    0.11315
 64 O    -0.00951    0.00531    0.11315
 65 O     0.00000   -0.02492    1.01913
 66 O     0.00000   -0.14251    0.89600
 67 Ti   -0.00000    0.61951   -0.97279
 68 Ti   -0.00000    1.05008   -1.22418
 69 O    -0.76394   -1.29518    0.92075
 70 O     0.76394   -1.29518    0.92075
 71 O     0.00000   -0.26805    0.11768
 72 O    -0.00000    0.05506   -0.09002
 73 N    -0.00000    0.02680    0.26194
 74 O     0.00000   -0.07071    0.89080
 75 N    -0.00000    0.40824    0.37524

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.574899   25.259010    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.753445   24.129374    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.382671   24.750731    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.669933   23.790419    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:24:40  -2.16   +inf  -620.491114    3      1      
iter:   2  07:26:21  -2.97  -3.25  -620.448939    3      1      
iter:   3  07:28:03  -3.46  -3.22  -620.474172    3      1      
iter:   4  07:29:45  -3.45  -3.43  -620.454578    3      1      
iter:   5  07:31:26  -4.11  -3.63  -620.463694    3      1      
iter:   6  07:33:08  -3.73  -3.65  -620.458628    2      1      
iter:   7  07:34:49  -4.36  -3.85  -620.459565    2      1      
iter:   8  07:36:31  -4.59  -3.93  -620.455129    3      1      
iter:   9  07:38:12  -4.91  -4.17  -620.457717    2      1      
iter:  10  07:39:54  -5.19  -4.31  -620.456075    2      1      
iter:  11  07:41:35  -5.29  -4.44  -620.457506    2      1      
iter:  12  07:43:16  -5.64  -4.54  -620.456887    2      1      
iter:  13  07:44:58  -5.99  -4.67  -620.456577    2      1      
iter:  14  07:46:40  -6.10  -4.75  -620.456782    2      1      
iter:  15  07:48:22  -6.24  -5.02  -620.456956    2      1      
iter:  16  07:50:03  -6.59  -5.12  -620.456828    2      1      
iter:  17  07:51:45  -6.83  -5.18  -620.456941    2      1      
iter:  18  07:53:26  -7.13  -5.27  -620.456718    2      1      
iter:  19  07:55:07  -7.23  -5.27  -620.456870    2      1      
iter:  20  07:56:49  -7.35  -5.44  -620.456877    2      1      
iter:  21  07:58:31  -7.71  -5.49  -620.456816    2      1      

Converged after 21 iterations.

Dipole moment: (-53.282521, -47.099494, 0.680452) |e|*Ang

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

Kinetic:       +666.384284
Potential:     -825.290760
External:        +0.000000
XC:            -493.521237
Entropy (-ST):   -0.348436
Local:          +32.145116
--------------------------
Free energy:   -620.631034
Extrapolated:  -620.456816

Fermi level: -6.11068

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.30272    0.19382
  0   298     -6.20193    0.15856
  0   299     -6.02535    0.06639
  0   300     -5.28476    0.00006

  1   297     -6.36020    0.41058
  1   298     -6.25801    0.36159
  1   299     -6.02153    0.12925
  1   300     -5.28351    0.00011



Forces in eV/Ang:
  0 O    -0.00000    0.00026    1.97633
  1 Ti   -0.00000    0.00055   -3.05050
  2 Ti    0.00000   -0.00114    3.27787
  3 O    -2.35971   -0.00016   -1.02576
  4 O     2.35971   -0.00016   -1.02576
  5 O     0.00000   -0.00633    0.73403
  6 O    -0.00000    0.00434   -1.92996
  7 Ti    0.00000   -0.00260    2.36571
  8 Ti   -0.00000    0.09160   -0.50541
  9 O    -0.70247    0.00986   -0.06011
 10 O     0.70247    0.00986   -0.06011
 11 O    -0.00000    0.02200   -1.15476
 12 O     0.00000   -0.04523    0.37205
 13 Ti    0.00000   -0.01056   -0.65904
 14 Ti    0.00000   -0.06745   -0.72835
 15 O     0.01991    0.02171    0.12463
 16 O    -0.01991    0.02171    0.12463
 17 O    -0.00000    0.07105    1.05271
 18 O    -0.00000    0.14831    0.93998
 19 Ti    0.00000   -0.15022   -0.85125
 20 Ti    0.00000   -1.29892   -1.66867
 21 O    -0.27593    0.10581    0.26423
 22 O     0.27593    0.10581    0.26423
 23 O    -0.00000    0.35133    0.31179
 24 O    -0.00000    0.00093    1.97377
 25 Ti    0.00000   -0.00004   -3.03694
 26 Ti    0.00000   -0.00004    3.27525
 27 O    -2.35931    0.00079   -1.02532
 28 O     2.35931    0.00079   -1.02532
 29 O    -0.00000    0.00541    0.72130
 30 O    -0.00000    0.00280   -1.92677
 31 Ti   -0.00000    0.00633    2.37734
 32 Ti    0.00000   -0.03605   -0.51721
 33 O    -0.73844    0.00621   -0.03641
 34 O     0.73844    0.00621   -0.03641
 35 O    -0.00000    0.02537   -1.14044
 36 O     0.00000   -0.01440    0.42345
 37 Ti   -0.00000    0.14437   -0.64335
 38 Ti   -0.00000    0.04385   -0.75528
 39 O     0.00134   -0.01540    0.11451
 40 O    -0.00134   -0.01540    0.11451
 41 O     0.00000   -0.03856    0.60884
 42 O     0.00000   -0.07057    1.00997
 43 Ti    0.00000   -0.36626   -1.10476
 44 Ti    0.00000   -0.26501   -3.05757
 45 O    -0.61400    1.16521    0.49763
 46 O     0.61400    1.16521    0.49763
 47 O     0.00000   -0.06457    0.65495
 48 O    -0.00000    0.00036    1.97687
 49 Ti    0.00000   -0.00209   -3.03978
 50 Ti   -0.00000    0.00177    3.27701
 51 O    -2.35930   -0.00051   -1.02521
 52 O     2.35930   -0.00051   -1.02521
 53 O    -0.00000    0.01423    0.73700
 54 O     0.00000   -0.00110   -1.92918
 55 Ti   -0.00000    0.00100    2.37986
 56 Ti    0.00000   -0.05393   -0.56635
 57 O    -0.74111    0.02466   -0.02793
 58 O     0.74111    0.02466   -0.02793
 59 O    -0.00000    0.04262   -1.17817
 60 O    -0.00000    0.06672    0.35814
 61 Ti    0.00000   -0.08985   -0.61560
 62 Ti   -0.00000    0.03386   -0.71538
 63 O     0.00820    0.00606    0.11644
 64 O    -0.00820    0.00606    0.11644
 65 O     0.00000   -0.02413    1.03752
 66 O     0.00000   -0.14295    0.91362
 67 Ti   -0.00000    0.61377   -0.98832
 68 Ti   -0.00000    1.05244   -1.24453
 69 O    -0.77255   -1.30224    0.92820
 70 O     0.77255   -1.30224    0.92820
 71 O     0.00000   -0.26867    0.12721
 72 O     0.00000   -0.02267    0.52602
 73 N    -0.00000    0.12380   -0.34308
 74 O     0.00000   -0.13358    0.81241
 75 N    -0.00000    0.48095    0.27322

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.568521   25.293649    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.735305   24.156119    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.375058   24.784644    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.682307   23.811763    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:10:07  -1.94   +inf  -620.602157    5      1      
iter:   2  08:11:49  -2.34  -2.48  -620.983278    3      1      
iter:   3  08:13:30  -3.17  -2.63  -620.673239    4      1      
iter:   4  08:15:12  -2.92  -2.81  -620.488087    3      1      
iter:   5  08:16:54  -3.66  -2.70  -620.491063    3      1      
iter:   6  08:18:36  -3.43  -3.42  -620.629641    3      1      
iter:   7  08:20:17  -3.58  -2.89  -620.499805    3      1      
iter:   8  08:21:59  -3.62  -3.54  -620.469977    3      1      
iter:   9  08:23:40  -3.98  -3.08  -620.551330    3      1      
iter:  10  08:25:22  -4.22  -3.18  -620.491452    3      1      
iter:  11  08:27:03  -4.46  -3.74  -620.502022    3      1      
iter:  12  08:28:45  -4.89  -3.82  -620.503492    3      1      
iter:  13  08:30:26  -5.37  -3.87  -620.496634    2      1      
iter:  14  08:32:08  -5.77  -4.29  -620.499290    2      1      
iter:  15  08:33:50  -5.59  -4.22  -620.497053    2      1      
iter:  16  08:35:31  -6.10  -4.49  -620.496885    2      1      
iter:  17  08:37:12  -6.40  -4.63  -620.496912    2      1      
iter:  18  08:38:53  -6.49  -4.64  -620.496887    2      1      
iter:  19  08:40:34  -6.73  -4.98  -620.497012    2      1      
iter:  20  08:42:16  -7.13  -5.08  -620.496940    2      1      
iter:  21  08:43:57  -7.35  -5.11  -620.497085    2      1      
iter:  22  08:45:38  -7.70  -5.27  -620.497039    2      1      

Converged after 22 iterations.

Dipole moment: (-53.282656, -47.099705, 0.692481) |e|*Ang

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

Kinetic:       +664.810812
Potential:     -824.142136
External:        +0.000000
XC:            -493.134506
Entropy (-ST):   -0.347566
Local:          +32.142574
--------------------------
Free energy:   -620.670822
Extrapolated:  -620.497039

Fermi level: -6.09936

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.29168    0.19389
  0   298     -6.19205    0.15921
  0   299     -6.01281    0.06582
  0   300     -5.31409    0.00009

  1   297     -6.34909    0.41065
  1   298     -6.24793    0.36242
  1   299     -6.00882    0.12797
  1   300     -5.31307    0.00017



Forces in eV/Ang:
  0 O    -0.00000    0.00026    1.97678
  1 Ti   -0.00000    0.00054   -3.05047
  2 Ti    0.00000   -0.00115    3.27781
  3 O    -2.36009   -0.00016   -1.02576
  4 O     2.36009   -0.00016   -1.02576
  5 O     0.00000   -0.00633    0.73524
  6 O    -0.00000    0.00437   -1.92908
  7 Ti    0.00000   -0.00267    2.36539
  8 Ti   -0.00000    0.09152   -0.50939
  9 O    -0.70324    0.00985   -0.05957
 10 O     0.70324    0.00985   -0.05957
 11 O    -0.00000    0.02198   -1.15262
 12 O     0.00000   -0.04659    0.37775
 13 Ti    0.00000   -0.00936   -0.66804
 14 Ti    0.00000   -0.06682   -0.73567
 15 O     0.01994    0.02087    0.12668
 16 O    -0.01994    0.02087    0.12668
 17 O    -0.00000    0.06945    1.06504
 18 O    -0.00000    0.14704    0.94800
 19 Ti    0.00000   -0.14276   -0.85671
 20 Ti    0.00000   -1.29228   -1.68885
 21 O    -0.27974    0.10605    0.26888
 22 O     0.27974    0.10605    0.26888
 23 O    -0.00000    0.35002    0.31027
 24 O    -0.00000    0.00093    1.97420
 25 Ti    0.00000   -0.00004   -3.03692
 26 Ti    0.00000   -0.00003    3.27518
 27 O    -2.35969    0.00079   -1.02532
 28 O     2.35969    0.00079   -1.02532
 29 O    -0.00000    0.00541    0.72247
 30 O    -0.00000    0.00280   -1.92586
 31 Ti   -0.00000    0.00623    2.37690
 32 Ti    0.00000   -0.03604   -0.52110
 33 O    -0.73917    0.00619   -0.03592
 34 O     0.73917    0.00619   -0.03592
 35 O    -0.00000    0.02545   -1.13812
 36 O     0.00000   -0.01416    0.42855
 37 Ti   -0.00000    0.14894   -0.64834
 38 Ti   -0.00000    0.04323   -0.76407
 39 O     0.00105   -0.01555    0.11630
 40 O    -0.00105   -0.01555    0.11630
 41 O     0.00000   -0.03707    0.60914
 42 O     0.00000   -0.06861    1.01964
 43 Ti    0.00000   -0.37101   -1.10767
 44 Ti    0.00000   -0.30649   -2.95506
 45 O    -0.63013    1.17457    0.52417
 46 O     0.63013    1.17457    0.52417
 47 O     0.00000   -0.05863    0.65737
 48 O    -0.00000    0.00036    1.97731
 49 Ti    0.00000   -0.00210   -3.03975
 50 Ti   -0.00000    0.00178    3.27697
 51 O    -2.35969   -0.00051   -1.02521
 52 O     2.35969   -0.00051   -1.02521
 53 O    -0.00000    0.01423    0.73822
 54 O     0.00000   -0.00111   -1.92830
 55 Ti   -0.00000    0.00116    2.37944
 56 Ti    0.00000   -0.05389   -0.57035
 57 O    -0.74188    0.02469   -0.02742
 58 O     0.74188    0.02469   -0.02742
 59 O    -0.00000    0.04265   -1.17592
 60 O    -0.00000    0.06782    0.36389
 61 Ti    0.00000   -0.09532   -0.62263
 62 Ti   -0.00000    0.03416   -0.72619
 63 O     0.00786    0.00692    0.11853
 64 O    -0.00786    0.00692    0.11853
 65 O     0.00000   -0.02446    1.05116
 66 O     0.00000   -0.14467    0.92432
 67 Ti   -0.00000    0.61036   -0.99488
 68 Ti   -0.00000    1.06502   -1.25615
 69 O    -0.78646   -1.31651    0.93395
 70 O     0.78646   -1.31651    0.93395
 71 O     0.00000   -0.27396    0.13041
 72 O    -0.00000    0.11450   -0.13496
 73 N    -0.00000    0.07781    0.22058
 74 O     0.00000   -0.14846    0.69580
 75 N    -0.00000    0.44873    0.28807

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.564224   25.321724    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.716774   24.191090    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.367160   24.817447    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.694918   23.833780    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:00:06  -2.01   +inf  -620.621856    3      1      
iter:   2  09:01:47  -2.78  -2.98  -620.512662    4      1      
iter:   3  09:03:28  -3.31  -2.88  -620.551301    3      1      
iter:   4  09:05:09  -3.30  -3.34  -620.515143    3      1      
iter:   5  09:06:50  -3.92  -3.33  -620.539513    3      1      
iter:   6  09:08:31  -3.64  -3.52  -620.529889    3      1      
iter:   7  09:10:12  -4.16  -3.75  -620.532043    3      1      
iter:   8  09:11:54  -4.39  -3.78  -620.528696    3      1      
iter:   9  09:13:35  -4.64  -4.09  -620.526890    2      1      
iter:  10  09:15:16  -5.29  -4.16  -620.527883    2      1      
iter:  11  09:16:57  -5.54  -4.20  -620.527529    2      1      
iter:  12  09:18:38  -5.22  -4.25  -620.528977    2      1      
iter:  13  09:20:19  -5.67  -4.46  -620.528802    2      1      
iter:  14  09:22:00  -5.98  -4.60  -620.528714    2      1      
iter:  15  09:23:41  -5.99  -4.62  -620.528456    2      1      
iter:  16  09:25:23  -6.17  -4.67  -620.529044    2      1      
iter:  17  09:27:04  -6.30  -4.78  -620.528598    2      1      
iter:  18  09:28:46  -6.66  -5.05  -620.528585    2      1      
iter:  19  09:30:27  -7.04  -5.09  -620.528422    2      1      
iter:  20  09:32:08  -7.21  -5.23  -620.528453    2      1      
iter:  21  09:33:50  -7.52  -5.30  -620.528466    2      1      

Converged after 21 iterations.

Dipole moment: (-53.282827, -47.131829, 0.748328) |e|*Ang

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

Kinetic:       +665.314555
Potential:     -824.619206
External:        +0.000000
XC:            -493.193336
Entropy (-ST):   -0.345272
Local:          +32.142156
--------------------------
Free energy:   -620.701102
Extrapolated:  -620.528466

Fermi level: -6.04722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.24026    0.19406
  0   298     -6.14298    0.16058
  0   299     -5.95846    0.06480
  0   300     -5.28975    0.00011

  1   297     -6.29748    0.41081
  1   298     -6.19835    0.36411
  1   299     -5.95408    0.12561
  1   300     -5.28900    0.00023



Forces in eV/Ang:
  0 O    -0.00000    0.00026    1.97634
  1 Ti   -0.00000    0.00055   -3.05231
  2 Ti    0.00000   -0.00117    3.27916
  3 O    -2.36081   -0.00015   -1.02584
  4 O     2.36081   -0.00015   -1.02584
  5 O     0.00000   -0.00633    0.73684
  6 O    -0.00000    0.00439   -1.92819
  7 Ti    0.00000   -0.00274    2.36405
  8 Ti   -0.00000    0.09145   -0.51847
  9 O    -0.70452    0.00987   -0.05868
 10 O     0.70452    0.00987   -0.05868
 11 O    -0.00000    0.02201   -1.14904
 12 O     0.00000   -0.04876    0.38751
 13 Ti    0.00000   -0.00828   -0.68478
 14 Ti    0.00000   -0.06612   -0.75402
 15 O     0.01878    0.02006    0.13049
 16 O    -0.01878    0.02006    0.13049
 17 O    -0.00000    0.06671    1.08616
 18 O    -0.00000    0.14501    0.96570
 19 Ti    0.00000   -0.13938   -0.88038
 20 Ti    0.00000   -1.27729   -1.73484
 21 O    -0.28081    0.10757    0.27802
 22 O     0.28081    0.10757    0.27802
 23 O    -0.00000    0.34587    0.32443
 24 O    -0.00000    0.00092    1.97374
 25 Ti    0.00000   -0.00001   -3.03879
 26 Ti    0.00000   -0.00004    3.27648
 27 O    -2.36041    0.00080   -1.02541
 28 O     2.36041    0.00080   -1.02541
 29 O    -0.00000    0.00542    0.72405
 30 O    -0.00000    0.00279   -1.92493
 31 Ti   -0.00000    0.00608    2.37545
 32 Ti    0.00000   -0.03606   -0.53012
 33 O    -0.74043    0.00618   -0.03500
 34 O     0.74043    0.00618   -0.03500
 35 O    -0.00000    0.02553   -1.13431
 36 O     0.00000   -0.01382    0.43774
 37 Ti   -0.00000    0.15683   -0.65937
 38 Ti   -0.00000    0.04291   -0.78304
 39 O    -0.00019   -0.01590    0.11951
 40 O     0.00019   -0.01590    0.11951
 41 O     0.00000   -0.03599    0.61018
 42 O     0.00000   -0.06748    1.03784
 43 Ti    0.00000   -0.36891   -1.12817
 44 Ti    0.00000   -0.34409   -2.84037
 45 O    -0.63965    1.17535    0.54902
 46 O     0.63965    1.17535    0.54902
 47 O     0.00000   -0.05419    0.66606
 48 O    -0.00000    0.00036    1.97688
 49 Ti    0.00000   -0.00213   -3.04162
 50 Ti   -0.00000    0.00179    3.27832
 51 O    -2.36041   -0.00052   -1.02530
 52 O     2.36041   -0.00052   -1.02530
 53 O    -0.00000    0.01423    0.73981
 54 O     0.00000   -0.00114   -1.92742
 55 Ti   -0.00000    0.00138    2.37804
 56 Ti    0.00000   -0.05390   -0.57940
 57 O    -0.74316    0.02469   -0.02649
 58 O     0.74316    0.02469   -0.02649
 59 O    -0.00000    0.04271   -1.17235
 60 O    -0.00000    0.06953    0.37358
 61 Ti    0.00000   -0.10348   -0.63589
 62 Ti   -0.00000    0.03431   -0.74787
 63 O     0.00645    0.00778    0.12195
 64 O    -0.00645    0.00778    0.12195
 65 O     0.00000   -0.02375    1.07205
 66 O     0.00000   -0.14537    0.94415
 67 Ti   -0.00000    0.60480   -1.01514
 68 Ti   -0.00000    1.06752   -1.28005
 69 O    -0.79501   -1.32399    0.93948
 70 O     0.79501   -1.32399    0.93948
 71 O     0.00000   -0.27474    0.14199
 72 O    -0.00000    0.06745    0.55699
 73 N    -0.00000    0.23234   -0.53878
 74 O     0.00000   -0.05537    0.71373
 75 N    -0.00000    0.31577    0.10406

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.560183   25.359019    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.699911   24.219994    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.360402   24.851379    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.706589   23.854151    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:09:07  -1.91   +inf  -620.740021    5      1      
iter:   2  10:10:48  -2.24  -2.42  -621.121446    4      1      
iter:   3  10:12:29  -3.13  -2.61  -620.782246    4      1      
iter:   4  10:14:11  -2.79  -2.76  -620.579365    3      1      
iter:   5  10:15:52  -3.57  -2.58  -620.539244    4      1      
iter:   6  10:17:33  -3.30  -3.23  -620.722248    3      1      
iter:   7  10:19:14  -3.48  -2.83  -620.581873    3      1      
iter:   8  10:20:55  -3.51  -3.27  -620.524683    3      1      
iter:   9  10:22:37  -3.90  -3.07  -620.604409    2      1      
iter:  10  10:24:18  -4.53  -3.19  -620.582040    2      1      
iter:  11  10:25:59  -4.07  -3.36  -620.535749    3      1      
iter:  12  10:27:40  -4.50  -3.34  -620.551211    2      1      
iter:  13  10:29:21  -4.88  -4.11  -620.556531    2      1      
iter:  14  10:31:02  -5.56  -4.03  -620.553742    2      1      
iter:  15  10:32:43  -5.91  -4.39  -620.551945    2      1      
iter:  16  10:34:23  -6.13  -4.41  -620.554009    2      1      
iter:  17  10:36:04  -6.19  -4.53  -620.552995    2      1      
iter:  18  10:37:46  -6.56  -4.78  -620.552987    2      1      
iter:  19  10:39:27  -7.01  -4.88  -620.553064    2      1      
iter:  20  10:41:07  -6.94  -4.96  -620.553165    2      1      
iter:  21  10:42:49  -7.50  -5.14  -620.553185    2      1      

Converged after 21 iterations.

Dipole moment: (-53.282909, -47.130272, 0.750814) |e|*Ang

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

Kinetic:       +663.464341
Potential:     -823.238641
External:        +0.000000
XC:            -492.747385
Entropy (-ST):   -0.345044
Local:          +32.141022
--------------------------
Free energy:   -620.725707
Extrapolated:  -620.553185

Fermi level: -6.04464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.23802    0.19415
  0   298     -6.14114    0.16092
  0   299     -5.95492    0.06436
  0   300     -5.32232    0.00016

  1   297     -6.29520    0.41091
  1   298     -6.19648    0.36458
  1   299     -5.95045    0.12467
  1   300     -5.32173    0.00032



Forces in eV/Ang:
  0 O    -0.00000    0.00026    1.97722
  1 Ti   -0.00000    0.00054   -3.05185
  2 Ti    0.00000   -0.00116    3.27881
  3 O    -2.36112   -0.00015   -1.02586
  4 O     2.36112   -0.00015   -1.02586
  5 O     0.00000   -0.00632    0.73770
  6 O    -0.00000    0.00441   -1.92743
  7 Ti    0.00000   -0.00275    2.36416
  8 Ti   -0.00000    0.09140   -0.52050
  9 O    -0.70493    0.00988   -0.05851
 10 O     0.70493    0.00988   -0.05851
 11 O    -0.00000    0.02200   -1.14797
 12 O     0.00000   -0.04953    0.39086
 13 Ti    0.00000   -0.00717   -0.68900
 14 Ti    0.00000   -0.06566   -0.75584
 15 O     0.01912    0.01937    0.13149
 16 O    -0.01912    0.01937    0.13149
 17 O    -0.00000    0.06548    1.09287
 18 O    -0.00000    0.14394    0.96894
 19 Ti    0.00000   -0.13201   -0.88094
 20 Ti    0.00000   -1.27057   -1.74692
 21 O    -0.28431    0.10767    0.28042
 22 O     0.28431    0.10767    0.28042
 23 O    -0.00000    0.34466    0.31923
 24 O    -0.00000    0.00093    1.97464
 25 Ti    0.00000   -0.00000   -3.03829
 26 Ti    0.00000   -0.00003    3.27614
 27 O    -2.36073    0.00079   -1.02542
 28 O     2.36073    0.00079   -1.02542
 29 O    -0.00000    0.00542    0.72491
 30 O    -0.00000    0.00279   -1.92416
 31 Ti   -0.00000    0.00609    2.37552
 32 Ti    0.00000   -0.03609   -0.53219
 33 O    -0.74079    0.00619   -0.03485
 34 O     0.74079    0.00619   -0.03485
 35 O    -0.00000    0.02557   -1.13315
 36 O     0.00000   -0.01370    0.44080
 37 Ti   -0.00000    0.15919   -0.66117
 38 Ti   -0.00000    0.04220   -0.78625
 39 O    -0.00001   -0.01587    0.12041
 40 O     0.00001   -0.01587    0.12041
 41 O     0.00000   -0.03480    0.61133
 42 O     0.00000   -0.06558    1.04220
 43 Ti    0.00000   -0.37322   -1.12515
 44 Ti    0.00000   -0.37033   -2.72004
 45 O    -0.65265    1.18373    0.56988
 46 O     0.65265    1.18373    0.56988
 47 O     0.00000   -0.04875    0.66505
 48 O    -0.00000    0.00036    1.97775
 49 Ti    0.00000   -0.00214   -3.04112
 50 Ti   -0.00000    0.00178    3.27797
 51 O    -2.36073   -0.00052   -1.02531
 52 O     2.36073   -0.00052   -1.02531
 53 O    -0.00000    0.01422    0.74068
 54 O     0.00000   -0.00115   -1.92666
 55 Ti   -0.00000    0.00138    2.37807
 56 Ti    0.00000   -0.05385   -0.58152
 57 O    -0.74353    0.02468   -0.02635
 58 O     0.74353    0.02468   -0.02635
 59 O    -0.00000    0.04271   -1.17116
 60 O    -0.00000    0.07012    0.37693
 61 Ti    0.00000   -0.10677   -0.63973
 62 Ti   -0.00000    0.03469   -0.75273
 63 O     0.00660    0.00837    0.12304
 64 O    -0.00660    0.00837    0.12304
 65 O     0.00000   -0.02430    1.08030
 66 O     0.00000   -0.14671    0.94959
 67 Ti   -0.00000    0.60107   -1.01563
 68 Ti   -0.00000    1.07827   -1.28504
 69 O    -0.80725   -1.33733    0.94241
 70 O     0.80725   -1.33733    0.94241
 71 O     0.00000   -0.27972    0.14245
 72 O    -0.00000    0.14767   -0.14865
 73 N    -0.00000    0.24994    0.14549
 74 O     0.00000   -0.20183    0.49934
 75 N    -0.00000    0.31584    0.28442

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.556496   25.391314    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.684166   24.250170    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.353067   24.882726    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.718125   23.874466    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:10:17  -2.00   +inf  -620.556371    4      1      
iter:   2  11:11:58  -2.65  -2.76  -620.798184    2      1      
iter:   3  11:13:40  -3.30  -2.77  -620.620755    3      1      
iter:   4  11:15:22  -3.02  -3.13  -620.582136    3      1      
iter:   5  11:17:03  -3.55  -2.61  -620.544869    3      1      
iter:   6  11:18:45  -3.59  -2.78  -620.598181    3      1      
iter:   7  11:20:27  -4.12  -3.35  -620.550149    2      1      
iter:   8  11:22:08  -4.48  -3.30  -620.562069    2      1      
iter:   9  11:23:50  -4.41  -3.72  -620.567374    2      1      
iter:  10  11:25:31  -4.82  -3.96  -620.571724    3      1      
iter:  11  11:27:13  -5.27  -4.11  -620.569406    2      1      
iter:  12  11:28:54  -5.50  -4.35  -620.568636    2      1      
iter:  13  11:30:36  -5.77  -4.50  -620.569536    2      1      
iter:  14  11:32:17  -6.03  -4.64  -620.569542    2      1      
iter:  15  11:33:58  -6.30  -4.69  -620.569698    2      1      
iter:  16  11:35:40  -6.51  -4.82  -620.569600    2      1      
iter:  17  11:37:22  -6.84  -4.90  -620.569609    2      1      
iter:  18  11:39:03  -7.09  -4.98  -620.569522    2      1      
iter:  19  11:40:44  -7.16  -5.17  -620.569764    2      1      
iter:  20  11:42:26  -7.41  -5.23  -620.569665    2      1      

Converged after 20 iterations.

Dipole moment: (-53.283010, -47.140049, 0.772533) |e|*Ang

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

Kinetic:       +662.666093
Potential:     -822.668253
External:        +0.000000
XC:            -492.533881
Entropy (-ST):   -0.344542
Local:          +32.138649
--------------------------
Free energy:   -620.741936
Extrapolated:  -620.569665

Fermi level: -6.02430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.21800    0.19423
  0   298     -6.12225    0.16156
  0   299     -5.93338    0.06382
  0   300     -5.33058    0.00022

  1   297     -6.27509    0.41098
  1   298     -6.17736    0.36538
  1   299     -5.92875    0.12347
  1   300     -5.33014    0.00043



Forces in eV/Ang:
  0 O    -0.00000    0.00026    1.97720
  1 Ti   -0.00000    0.00054   -3.05381
  2 Ti    0.00000   -0.00116    3.27921
  3 O    -2.36121   -0.00015   -1.02599
  4 O     2.36121   -0.00015   -1.02599
  5 O     0.00000   -0.00632    0.73806
  6 O    -0.00000    0.00442   -1.92725
  7 Ti    0.00000   -0.00277    2.36318
  8 Ti   -0.00000    0.09142   -0.52525
  9 O    -0.70575    0.00988   -0.05787
 10 O     0.70575    0.00988   -0.05787
 11 O    -0.00000    0.02200   -1.14632
 12 O     0.00000   -0.05062    0.39579
 13 Ti    0.00000   -0.00612   -0.69875
 14 Ti    0.00000   -0.06546   -0.76557
 15 O     0.01878    0.01873    0.13322
 16 O    -0.01878    0.01873    0.13322
 17 O    -0.00000    0.06379    1.10314
 18 O    -0.00000    0.14273    0.97603
 19 Ti    0.00000   -0.12727   -0.88885
 20 Ti    0.00000   -1.26386   -1.76810
 21 O    -0.28641    0.10802    0.28422
 22 O     0.28641    0.10802    0.28422
 23 O    -0.00000    0.34269    0.32172
 24 O    -0.00000    0.00093    1.97460
 25 Ti    0.00000   -0.00000   -3.04027
 26 Ti    0.00000   -0.00004    3.27652
 27 O    -2.36082    0.00080   -1.02555
 28 O     2.36082    0.00080   -1.02555
 29 O    -0.00000    0.00543    0.72530
 30 O    -0.00000    0.00279   -1.92395
 31 Ti   -0.00000    0.00601    2.37448
 32 Ti    0.00000   -0.03609   -0.53689
 33 O    -0.74163    0.00619   -0.03417
 34 O     0.74163    0.00619   -0.03417
 35 O    -0.00000    0.02564   -1.13136
 36 O     0.00000   -0.01348    0.44560
 37 Ti   -0.00000    0.16223   -0.66868
 38 Ti   -0.00000    0.04200   -0.79670
 39 O    -0.00031   -0.01589    0.12182
 40 O     0.00031   -0.01589    0.12182
 41 O     0.00000   -0.03372    0.61236
 42 O     0.00000   -0.06414    1.05021
 43 Ti    0.00000   -0.37523   -1.13056
 44 Ti    0.00000   -0.38919   -2.60662
 45 O    -0.66102    1.18862    0.58779
 46 O     0.66102    1.18862    0.58779
 47 O     0.00000   -0.04421    0.66883
 48 O    -0.00000    0.00036    1.97773
 49 Ti    0.00000   -0.00213   -3.04312
 50 Ti   -0.00000    0.00179    3.27837
 51 O    -2.36081   -0.00052   -1.02545
 52 O     2.36081   -0.00052   -1.02545
 53 O    -0.00000    0.01423    0.74105
 54 O     0.00000   -0.00116   -1.92648
 55 Ti   -0.00000    0.00148    2.37708
 56 Ti    0.00000   -0.05393   -0.58626
 57 O    -0.74439    0.02468   -0.02564
 58 O     0.74439    0.02468   -0.02564
 59 O    -0.00000    0.04273   -1.16951
 60 O    -0.00000    0.07089    0.38189
 61 Ti    0.00000   -0.11050   -0.64906
 62 Ti   -0.00000    0.03494   -0.76489
 63 O     0.00621    0.00891    0.12466
 64 O    -0.00621    0.00891    0.12466
 65 O     0.00000   -0.02462    1.09194
 66 O     0.00000   -0.14783    0.95892
 67 Ti   -0.00000    0.59808   -1.02290
 68 Ti   -0.00000    1.08586   -1.29602
 69 O    -0.81637   -1.34744    0.94439
 70 O     0.81637   -1.34744    0.94439
 71 O     0.00000   -0.28322    0.14750
 72 O    -0.00000    0.17477   -0.29491
 73 N    -0.00000    0.35642    0.23637
 74 O     0.00000   -0.12701    0.38538
 75 N    -0.00000    0.29161    0.28348

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.554191   25.422036    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.672617   24.280612    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.347325   24.911088    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.729529   23.893966    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:00:31  -2.06   +inf  -620.563019    4      1      
iter:   2  12:02:13  -2.86  -3.01  -620.685781    3      1      
iter:   3  12:03:54  -3.43  -2.96  -620.595921    3      1      
iter:   4  12:05:35  -3.27  -3.44  -620.556581    3      1      
iter:   5  12:07:17  -3.81  -3.16  -620.626485    3      1      
iter:   6  12:08:58  -3.94  -3.23  -620.589110    3      1      
iter:   7  12:10:40  -4.42  -3.70  -620.582917    3      1      
iter:   8  12:12:21  -4.46  -3.81  -620.571404    2      1      
iter:   9  12:14:03  -4.86  -3.61  -620.581889    3      1      
iter:  10  12:15:44  -5.26  -4.19  -620.578823    2      1      
iter:  11  12:17:26  -5.35  -4.06  -620.581686    2      1      
iter:  12  12:19:07  -5.52  -4.52  -620.582530    2      1      
iter:  13  12:20:48  -5.86  -4.56  -620.582574    2      1      
iter:  14  12:22:30  -6.31  -4.62  -620.582240    2      1      
iter:  15  12:24:10  -6.58  -4.82  -620.581799    2      1      
iter:  16  12:25:51  -6.82  -4.91  -620.582455    2      1      
iter:  17  12:27:33  -7.13  -5.01  -620.582112    2      1      
iter:  18  12:29:14  -7.37  -5.31  -620.582149    2      1      
iter:  19  12:30:55  -7.80  -5.38  -620.582081    2      1      

Converged after 19 iterations.

Dipole moment: (-53.283107, -47.149474, 0.796691) |e|*Ang

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

Kinetic:       +662.180077
Potential:     -822.325317
External:        +0.000000
XC:            -492.398811
Entropy (-ST):   -0.344278
Local:          +32.134110
--------------------------
Free energy:   -620.754220
Extrapolated:  -620.582081

Fermi level: -6.00190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.19583    0.19428
  0   298     -6.10124    0.16217
  0   299     -5.90995    0.06335
  0   300     -5.33015    0.00027

  1   297     -6.25283    0.41102
  1   298     -6.15610    0.36611
  1   299     -5.90519    0.12242
  1   300     -5.32982    0.00054



Forces in eV/Ang:
  0 O    -0.00000    0.00026    1.97649
  1 Ti   -0.00000    0.00056   -3.05433
  2 Ti    0.00000   -0.00116    3.27950
  3 O    -2.36179   -0.00015   -1.02597
  4 O     2.36179   -0.00015   -1.02597
  5 O     0.00000   -0.00631    0.73948
  6 O    -0.00000    0.00444   -1.92635
  7 Ti    0.00000   -0.00273    2.36331
  8 Ti   -0.00000    0.09133   -0.52932
  9 O    -0.70623    0.00991   -0.05705
 10 O     0.70623    0.00991   -0.05705
 11 O    -0.00000    0.02202   -1.14416
 12 O     0.00000   -0.05159    0.40102
 13 Ti    0.00000   -0.00505   -0.70555
 14 Ti    0.00000   -0.06482   -0.77214
 15 O     0.01827    0.01819    0.13533
 16 O    -0.01827    0.01819    0.13533
 17 O    -0.00000    0.06229    1.11276
 18 O    -0.00000    0.14181    0.98397
 19 Ti    0.00000   -0.12156   -0.89747
 20 Ti    0.00000   -1.25635   -1.78619
 21 O    -0.28845    0.10879    0.28857
 22 O     0.28845    0.10879    0.28857
 23 O    -0.00000    0.34096    0.32365
 24 O    -0.00000    0.00092    1.97386
 25 Ti    0.00000   -0.00001   -3.04080
 26 Ti    0.00000   -0.00005    3.27678
 27 O    -2.36140    0.00080   -1.02553
 28 O     2.36140    0.00080   -1.02553
 29 O    -0.00000    0.00543    0.72671
 30 O    -0.00000    0.00277   -1.92304
 31 Ti   -0.00000    0.00588    2.37459
 32 Ti    0.00000   -0.03618   -0.54112
 33 O    -0.74206    0.00619   -0.03334
 34 O     0.74206    0.00619   -0.03334
 35 O    -0.00000    0.02566   -1.12905
 36 O     0.00000   -0.01335    0.45085
 37 Ti   -0.00000    0.16542   -0.67241
 38 Ti   -0.00000    0.04125   -0.80417
 39 O    -0.00085   -0.01600    0.12368
 40 O     0.00085   -0.01600    0.12368
 41 O     0.00000   -0.03275    0.61539
 42 O     0.00000   -0.06297    1.05886
 43 Ti    0.00000   -0.37772   -1.13759
 44 Ti    0.00000   -0.40342   -2.50252
 45 O    -0.66936    1.19321    0.60550
 46 O     0.66936    1.19321    0.60550
 47 O     0.00000   -0.04054    0.67162
 48 O    -0.00000    0.00036    1.97702
 49 Ti    0.00000   -0.00214   -3.04367
 50 Ti   -0.00000    0.00180    3.27865
 51 O    -2.36140   -0.00053   -1.02543
 52 O     2.36140   -0.00053   -1.02543
 53 O    -0.00000    0.01423    0.74247
 54 O     0.00000   -0.00116   -1.92559
 55 Ti   -0.00000    0.00157    2.37711
 56 Ti    0.00000   -0.05381   -0.59040
 57 O    -0.74485    0.02466   -0.02485
 58 O     0.74485    0.02466   -0.02485
 59 O    -0.00000    0.04275   -1.16729
 60 O    -0.00000    0.07161    0.38715
 61 Ti    0.00000   -0.11436   -0.65490
 62 Ti   -0.00000    0.03529   -0.77420
 63 O     0.00568    0.00940    0.12666
 64 O    -0.00568    0.00940    0.12666
 65 O     0.00000   -0.02480    1.10297
 66 O     0.00000   -0.14879    0.96832
 67 Ti   -0.00000    0.59470   -1.03157
 68 Ti   -0.00000    1.09207   -1.30643
 69 O    -0.82439   -1.35688    0.94591
 70 O     0.82439   -1.35688    0.94591
 71 O     0.00000   -0.28585    0.15144
 72 O    -0.00000    0.23223   -0.29867
 73 N    -0.00000    0.33417    0.22736
 74 O     0.00000   -0.08084    0.36978
 75 N    -0.00000    0.20919    0.23615

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.552206   25.451909    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.660858   24.309865    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.342078   24.939191    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.740386   23.912627    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:52:16  -2.08   +inf  -620.571465    4      1      
iter:   2  12:53:57  -2.81  -2.91  -620.737592    3      1      
iter:   3  12:55:39  -3.43  -2.88  -620.614146    3      1      
iter:   4  12:57:20  -3.17  -3.34  -620.561892    3      1      
iter:   5  12:59:02  -3.94  -2.85  -620.570812    3      1      
iter:   6  13:00:43  -3.97  -3.28  -620.598219    3      1      
iter:   7  13:02:25  -4.19  -3.70  -620.588107    2      1      
iter:   8  13:04:07  -4.49  -3.84  -620.605409    2      1      
iter:   9  13:05:48  -4.86  -3.59  -620.601121    2      1      
iter:  10  13:07:29  -4.91  -3.71  -620.588393    3      1      
iter:  11  13:09:10  -5.61  -4.17  -620.591171    2      1      
iter:  12  13:10:52  -5.73  -4.52  -620.590874    2      1      
iter:  13  13:12:33  -5.85  -4.67  -620.591202    2      1      
iter:  14  13:14:15  -6.17  -4.71  -620.591046    2      1      
iter:  15  13:15:56  -6.56  -4.76  -620.591048    2      1      
iter:  16  13:17:37  -6.97  -4.88  -620.591074    2      1      
iter:  17  13:19:19  -6.84  -4.94  -620.591200    2      1      
iter:  18  13:21:01  -7.21  -5.27  -620.591222    2      1      
iter:  19  13:22:42  -7.61  -5.29  -620.591082    2      1      

Converged after 19 iterations.

Dipole moment: (-53.283200, -47.159192, 0.816435) |e|*Ang

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

Kinetic:       +661.562721
Potential:     -821.881831
External:        +0.000000
XC:            -492.231753
Entropy (-ST):   -0.344219
Local:          +32.131891
--------------------------
Free energy:   -620.763191
Extrapolated:  -620.591082

Fermi level: -5.98346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.17766    0.19435
  0   298     -6.08399    0.16269
  0   299     -5.89056    0.06292
  0   300     -5.33282    0.00033

  1   297     -6.23458    0.41108
  1   298     -6.13864    0.36674
  1   299     -5.88569    0.12149
  1   300     -5.33258    0.00066



Forces in eV/Ang:
  0 O    -0.00000    0.00026    1.97674
  1 Ti   -0.00000    0.00054   -3.05447
  2 Ti    0.00000   -0.00117    3.27991
  3 O    -2.36207   -0.00015   -1.02612
  4 O     2.36207   -0.00015   -1.02612
  5 O     0.00000   -0.00631    0.74015
  6 O    -0.00000    0.00447   -1.92605
  7 Ti    0.00000   -0.00279    2.36268
  8 Ti   -0.00000    0.09130   -0.53268
  9 O    -0.70698    0.00991   -0.05684
 10 O     0.70698    0.00991   -0.05684
 11 O    -0.00000    0.02203   -1.14274
 12 O     0.00000   -0.05236    0.40515
 13 Ti    0.00000   -0.00416   -0.71225
 14 Ti    0.00000   -0.06460   -0.77871
 15 O     0.01802    0.01764    0.13646
 16 O    -0.01802    0.01764    0.13646
 17 O    -0.00000    0.06083    1.11998
 18 O    -0.00000    0.14082    0.98946
 19 Ti    0.00000   -0.11758   -0.90350
 20 Ti    0.00000   -1.25014   -1.80124
 21 O    -0.29020    0.10911    0.29198
 22 O     0.29020    0.10911    0.29198
 23 O    -0.00000    0.33913    0.32509
 24 O    -0.00000    0.00093    1.97413
 25 Ti    0.00000   -0.00000   -3.04096
 26 Ti    0.00000   -0.00004    3.27718
 27 O    -2.36168    0.00080   -1.02567
 28 O     2.36168    0.00080   -1.02567
 29 O    -0.00000    0.00544    0.72745
 30 O    -0.00000    0.00277   -1.92272
 31 Ti   -0.00000    0.00585    2.37389
 32 Ti    0.00000   -0.03616   -0.54458
 33 O    -0.74280    0.00620   -0.03313
 34 O     0.74280    0.00620   -0.03313
 35 O    -0.00000    0.02572   -1.12750
 36 O     0.00000   -0.01320    0.45503
 37 Ti   -0.00000    0.16723   -0.67743
 38 Ti   -0.00000    0.04103   -0.81132
 39 O    -0.00104   -0.01596    0.12462
 40 O     0.00104   -0.01596    0.12462
 41 O     0.00000   -0.03177    0.61763
 42 O     0.00000   -0.06169    1.06503
 43 Ti    0.00000   -0.37908   -1.14140
 44 Ti    0.00000   -0.41213   -2.39587
 45 O    -0.67612    1.19714    0.62064
 46 O     0.67612    1.19714    0.62064
 47 O     0.00000   -0.03699    0.67389
 48 O    -0.00000    0.00036    1.97727
 49 Ti    0.00000   -0.00213   -3.04383
 50 Ti   -0.00000    0.00180    3.27907
 51 O    -2.36167   -0.00053   -1.02558
 52 O     2.36167   -0.00053   -1.02558
 53 O    -0.00000    0.01422    0.74317
 54 O     0.00000   -0.00118   -1.92529
 55 Ti   -0.00000    0.00165    2.37645
 56 Ti    0.00000   -0.05383   -0.59379
 57 O    -0.74560    0.02465   -0.02463
 58 O     0.74560    0.02465   -0.02463
 59 O    -0.00000    0.04276   -1.16583
 60 O    -0.00000    0.07208    0.39131
 61 Ti    0.00000   -0.11681   -0.66159
 62 Ti   -0.00000    0.03548   -0.78280
 63 O     0.00541    0.00983    0.12777
 64 O    -0.00541    0.00983    0.12777
 65 O     0.00000   -0.02512    1.11167
 66 O     0.00000   -0.14970    0.97550
 67 Ti   -0.00000    0.59192   -1.03691
 68 Ti   -0.00000    1.09719   -1.31402
 69 O    -0.83147   -1.36539    0.94627
 70 O     0.83147   -1.36539    0.94627
 71 O     0.00000   -0.28835    0.15518
 72 O    -0.00000    0.25780   -0.28123
 73 N    -0.00000    0.37441    0.23984
 74 O     0.00000   -0.07815    0.21761
 75 N    -0.00000    0.12220    0.24906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.551053   25.480686    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.650963   24.337734    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.337045   24.965415    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.750352   23.930927    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:49  -2.13   +inf  -620.574568    4      1      
iter:   2  13:45:30  -2.87  -2.95  -620.724326    3      1      
iter:   3  13:47:12  -3.47  -2.91  -620.614647    3      1      
iter:   4  13:48:53  -3.26  -3.38  -620.563949    3      1      
iter:   5  13:50:34  -3.93  -2.97  -620.605125    2      1      
iter:   6  13:52:15  -4.05  -3.62  -620.601359    3      1      
iter:   7  13:53:56  -4.45  -3.74  -620.608019    2      1      
iter:   8  13:55:37  -4.54  -3.64  -620.597395    3      1      
iter:   9  13:57:18  -4.99  -4.02  -620.590907    2      1      
iter:  10  13:58:59  -5.42  -4.05  -620.595220    2      1      
iter:  11  14:00:40  -5.60  -4.49  -620.594861    2      1      
iter:  12  14:02:22  -5.86  -4.68  -620.595196    2      1      
iter:  13  14:04:03  -6.21  -4.72  -620.594912    2      1      
iter:  14  14:05:44  -6.51  -4.85  -620.594930    2      1      
iter:  15  14:07:26  -7.00  -4.97  -620.594978    2      1      
iter:  16  14:09:07  -6.91  -5.03  -620.595098    2      1      
iter:  17  14:10:48  -7.22  -5.33  -620.595117    2      1      
iter:  18  14:12:29  -7.61  -5.35  -620.595004    2      1      

Converged after 18 iterations.

Dipole moment: (-53.283267, -47.165533, 0.834011) |e|*Ang

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

Kinetic:       +661.013881
Potential:     -821.487844
External:        +0.000000
XC:            -492.080652
Entropy (-ST):   -0.344153
Local:          +32.131687
--------------------------
Free energy:   -620.767081
Extrapolated:  -620.595004

Fermi level: -5.96699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.16149    0.19442
  0   298     -6.06863    0.16317
  0   299     -5.87316    0.06250
  0   300     -5.33429    0.00040

  1   297     -6.21835    0.41115
  1   298     -6.12310    0.36734
  1   299     -5.86821    0.12060
  1   300     -5.33412    0.00079



Forces in eV/Ang:
  0 O    -0.00000    0.00027    1.97680
  1 Ti   -0.00000    0.00055   -3.05485
  2 Ti    0.00000   -0.00117    3.28018
  3 O    -2.36243   -0.00015   -1.02611
  4 O     2.36243   -0.00015   -1.02611
  5 O     0.00000   -0.00630    0.74098
  6 O    -0.00000    0.00448   -1.92546
  7 Ti    0.00000   -0.00280    2.36252
  8 Ti   -0.00000    0.09122   -0.53596
  9 O    -0.70743    0.00990   -0.05648
 10 O     0.70743    0.00990   -0.05648
 11 O    -0.00000    0.02204   -1.14119
 12 O     0.00000   -0.05304    0.40919
 13 Ti    0.00000   -0.00327   -0.71790
 14 Ti    0.00000   -0.06428   -0.78418
 15 O     0.01778    0.01715    0.13792
 16 O    -0.01778    0.01715    0.13792
 17 O    -0.00000    0.05964    1.12692
 18 O    -0.00000    0.14014    0.99520
 19 Ti    0.00000   -0.11306   -0.90863
 20 Ti    0.00000   -1.24571   -1.81332
 21 O    -0.29206    0.10959    0.29518
 22 O     0.29206    0.10959    0.29518
 23 O    -0.00000    0.33780    0.32565
 24 O    -0.00000    0.00093    1.97419
 25 Ti    0.00000   -0.00002   -3.04136
 26 Ti    0.00000   -0.00004    3.27744
 27 O    -2.36204    0.00081   -1.02567
 28 O     2.36204    0.00081   -1.02567
 29 O    -0.00000    0.00544    0.72835
 30 O    -0.00000    0.00278   -1.92212
 31 Ti   -0.00000    0.00577    2.37370
 32 Ti    0.00000   -0.03619   -0.54809
 33 O    -0.74323    0.00624   -0.03277
 34 O     0.74323    0.00624   -0.03277
 35 O    -0.00000    0.02575   -1.12582
 36 O     0.00000   -0.01309    0.45937
 37 Ti   -0.00000    0.16869   -0.68142
 38 Ti   -0.00000    0.04058   -0.81749
 39 O    -0.00117   -0.01594    0.12590
 40 O     0.00117   -0.01594    0.12590
 41 O     0.00000   -0.03087    0.62142
 42 O     0.00000   -0.06065    1.07145
 43 Ti    0.00000   -0.38139   -1.14525
 44 Ti    0.00000   -0.41724   -2.29853
 45 O    -0.68273    1.20179    0.63508
 46 O     0.68273    1.20179    0.63508
 47 O     0.00000   -0.03391    0.67584
 48 O    -0.00000    0.00036    1.97734
 49 Ti    0.00000   -0.00212   -3.04423
 50 Ti   -0.00000    0.00180    3.27934
 51 O    -2.36203   -0.00053   -1.02557
 52 O     2.36203   -0.00053   -1.02557
 53 O    -0.00000    0.01421    0.74403
 54 O     0.00000   -0.00120   -1.92471
 55 Ti   -0.00000    0.00175    2.37623
 56 Ti    0.00000   -0.05377   -0.59712
 57 O    -0.74604    0.02463   -0.02426
 58 O     0.74604    0.02463   -0.02426
 59 O    -0.00000    0.04275   -1.16421
 60 O    -0.00000    0.07248    0.39540
 61 Ti    0.00000   -0.11891   -0.66724
 62 Ti   -0.00000    0.03580   -0.79033
 63 O     0.00527    0.01021    0.12917
 64 O    -0.00527    0.01021    0.12917
 65 O     0.00000   -0.02549    1.12008
 66 O     0.00000   -0.15060    0.98261
 67 Ti   -0.00000    0.58966   -1.04250
 68 Ti   -0.00000    1.10309   -1.32119
 69 O    -0.83816   -1.37415    0.94617
 70 O     0.83816   -1.37415    0.94617
 71 O     0.00000   -0.29087    0.15791
 72 O    -0.00000    0.26841   -0.36428
 73 N    -0.00000    0.39927    0.23465
 74 O     0.00000   -0.15261    0.14933
 75 N    -0.00000    0.08054    0.22382

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.550247   25.510451    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.641210   24.366623    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.332614   24.992190    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.760470   23.949766    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:37:13  -2.11   +inf  -620.573639    4      1      
iter:   2  14:38:54  -2.82  -2.89  -620.748652    3      1      
iter:   3  14:40:36  -3.44  -2.86  -620.619500    3      1      
iter:   4  14:42:17  -3.13  -3.31  -620.568948    3      1      
iter:   5  14:43:58  -3.92  -2.76  -620.564642    3      1      
iter:   6  14:45:39  -3.96  -3.08  -620.598458    3      1      
iter:   7  14:47:20  -4.21  -3.74  -620.576846    2      1      
iter:   8  14:49:02  -4.33  -3.42  -620.606050    2      1      
iter:   9  14:50:43  -4.70  -3.62  -620.604535    2      1      
iter:  10  14:52:24  -4.78  -3.66  -620.589217    3      1      
iter:  11  14:54:06  -5.58  -4.06  -620.593213    2      1      
iter:  12  14:55:47  -5.90  -4.50  -620.592769    2      1      
iter:  13  14:57:29  -5.97  -4.65  -620.592796    2      1      
iter:  14  14:59:10  -6.22  -4.72  -620.592637    2      1      
iter:  15  15:00:52  -6.54  -4.73  -620.592795    2      1      
iter:  16  15:02:33  -6.97  -4.97  -620.592849    2      1      
iter:  17  15:04:16  -7.10  -5.03  -620.592949    2      1      
iter:  18  15:05:57  -7.30  -5.31  -620.592994    2      1      
iter:  19  15:07:39  -7.58  -5.45  -620.592940    2      1      

Converged after 19 iterations.

Dipole moment: (-53.283340, -47.172124, 0.850715) |e|*Ang

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

Kinetic:       +660.420477
Potential:     -821.057428
External:        +0.000000
XC:            -491.918177
Entropy (-ST):   -0.344199
Local:          +32.134287
--------------------------
Free energy:   -620.765040
Extrapolated:  -620.592940

Fermi level: -5.95128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.14612    0.19451
  0   298     -6.05407    0.16367
  0   299     -5.85653    0.06209
  0   300     -5.33604    0.00047

  1   297     -6.20291    0.41124
  1   298     -6.10835    0.36795
  1   299     -5.85151    0.11974
  1   300     -5.33592    0.00094



Forces in eV/Ang:
  0 O    -0.00000    0.00028    1.97687
  1 Ti   -0.00000    0.00055   -3.05567
  2 Ti    0.00000   -0.00117    3.28057
  3 O    -2.36272   -0.00015   -1.02606
  4 O     2.36272   -0.00015   -1.02606
  5 O     0.00000   -0.00628    0.74168
  6 O    -0.00000    0.00449   -1.92506
  7 Ti    0.00000   -0.00286    2.36177
  8 Ti   -0.00000    0.09118   -0.53937
  9 O    -0.70796    0.00988   -0.05612
 10 O     0.70796    0.00988   -0.05612
 11 O    -0.00000    0.02204   -1.14031
 12 O     0.00000   -0.05360    0.41264
 13 Ti    0.00000   -0.00247   -0.72386
 14 Ti    0.00000   -0.06434   -0.79011
 15 O     0.01764    0.01665    0.13917
 16 O    -0.01764    0.01665    0.13917
 17 O    -0.00000    0.05850    1.13313
 18 O    -0.00000    0.13930    1.00005
 19 Ti    0.00000   -0.10905   -0.91292
 20 Ti    0.00000   -1.24207   -1.82438
 21 O    -0.29372    0.10984    0.29786
 22 O     0.29372    0.10984    0.29786
 23 O    -0.00000    0.33664    0.32651
 24 O    -0.00000    0.00093    1.97429
 25 Ti    0.00000   -0.00003   -3.04221
 26 Ti    0.00000   -0.00004    3.27783
 27 O    -2.36233    0.00081   -1.02562
 28 O     2.36233    0.00081   -1.02562
 29 O    -0.00000    0.00546    0.72915
 30 O    -0.00000    0.00278   -1.92170
 31 Ti   -0.00000    0.00575    2.37286
 32 Ti    0.00000   -0.03617   -0.55173
 33 O    -0.74376    0.00628   -0.03240
 34 O     0.74376    0.00628   -0.03240
 35 O    -0.00000    0.02582   -1.12486
 36 O     0.00000   -0.01291    0.46320
 37 Ti   -0.00000    0.16938   -0.68662
 38 Ti   -0.00000    0.04044   -0.82408
 39 O    -0.00109   -0.01588    0.12696
 40 O     0.00109   -0.01588    0.12696
 41 O     0.00000   -0.03004    0.62470
 42 O     0.00000   -0.05948    1.07695
 43 Ti    0.00000   -0.38376   -1.14761
 44 Ti    0.00000   -0.41920   -2.19762
 45 O    -0.68915    1.20653    0.64913
 46 O     0.68915    1.20653    0.64913
 47 O     0.00000   -0.03083    0.67843
 48 O    -0.00000    0.00035    1.97741
 49 Ti    0.00000   -0.00211   -3.04508
 50 Ti   -0.00000    0.00180    3.27974
 51 O    -2.36232   -0.00054   -1.02552
 52 O     2.36232   -0.00054   -1.02552
 53 O    -0.00000    0.01419    0.74475
 54 O     0.00000   -0.00122   -1.92430
 55 Ti   -0.00000    0.00183    2.37546
 56 Ti    0.00000   -0.05379   -0.60056
 57 O    -0.74658    0.02461   -0.02387
 58 O     0.74658    0.02461   -0.02387
 59 O    -0.00000    0.04275   -1.16328
 60 O    -0.00000    0.07273    0.39894
 61 Ti    0.00000   -0.12018   -0.67401
 62 Ti   -0.00000    0.03616   -0.79802
 63 O     0.00529    0.01056    0.13036
 64 O    -0.00529    0.01056    0.13036
 65 O     0.00000   -0.02594    1.12775
 66 O     0.00000   -0.15148    0.98894
 67 Ti   -0.00000    0.58798   -1.04666
 68 Ti   -0.00000    1.10881   -1.32692
 69 O    -0.84444   -1.38267    0.94621
 70 O     0.84444   -1.38267    0.94621
 71 O     0.00000   -0.29357    0.16109
 72 O    -0.00000    0.23233   -0.43820
 73 N    -0.00000    0.41882    0.19908
 74 O     0.00000   -0.11538   -0.00863
 75 N    -0.00000    0.03771    0.28088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.550243   25.538022    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.634541   24.393899    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.329554   25.015509    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.769781   23.968840    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:30:23  -2.19   +inf  -620.574712    4      1      
iter:   2  15:32:04  -3.03  -3.18  -620.650724    3      1      
iter:   3  15:33:45  -3.60  -3.11  -620.596790    3      1      
iter:   4  15:35:26  -3.50  -3.56  -620.580154    3      1      
iter:   5  15:37:08  -3.93  -3.61  -620.599126    2      1      
iter:   6  15:38:50  -4.09  -3.67  -620.583965    3      1      
iter:   7  15:40:31  -4.74  -3.81  -620.595785    3      1      
iter:   8  15:42:13  -4.82  -3.83  -620.587933    3      1      
iter:   9  15:43:54  -5.16  -4.22  -620.588208    2      1      
iter:  10  15:45:36  -5.69  -4.38  -620.588578    2      1      
iter:  11  15:47:17  -5.87  -4.64  -620.589045    2      1      
iter:  12  15:48:58  -6.35  -4.75  -620.588817    2      1      
iter:  13  15:50:40  -6.50  -4.90  -620.588871    2      1      
iter:  14  15:52:21  -6.67  -4.96  -620.588958    2      1      
iter:  15  15:54:03  -7.00  -5.14  -620.589071    2      1      
iter:  16  15:55:44  -7.55  -5.24  -620.588883    2      1      

Converged after 16 iterations.

Dipole moment: (-53.283403, -47.175283, 0.870718) |e|*Ang

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

Kinetic:       +660.162628
Potential:     -820.880779
External:        +0.000000
XC:            -491.836743
Entropy (-ST):   -0.344056
Local:          +32.138039
--------------------------
Free energy:   -620.760911
Extrapolated:  -620.588883

Fermi level: -5.93261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.12771    0.19457
  0   298     -6.03685    0.16429
  0   299     -5.83691    0.06166
  0   300     -5.33086    0.00054

  1   297     -6.18443    0.41129
  1   298     -6.09083    0.36868
  1   299     -5.83184    0.11886
  1   300     -5.33075    0.00108



Forces in eV/Ang:
  0 O    -0.00000    0.00028    1.97691
  1 Ti   -0.00000    0.00055   -3.05604
  2 Ti    0.00000   -0.00118    3.28071
  3 O    -2.36299   -0.00015   -1.02621
  4 O     2.36299   -0.00015   -1.02621
  5 O     0.00000   -0.00628    0.74247
  6 O    -0.00000    0.00450   -1.92459
  7 Ti    0.00000   -0.00287    2.36147
  8 Ti   -0.00000    0.09105   -0.54310
  9 O    -0.70860    0.00987   -0.05572
 10 O     0.70860    0.00987   -0.05572
 11 O    -0.00000    0.02207   -1.13810
 12 O     0.00000   -0.05437    0.41756
 13 Ti    0.00000   -0.00162   -0.73040
 14 Ti    0.00000   -0.06396   -0.79694
 15 O     0.01732    0.01626    0.14092
 16 O    -0.01732    0.01626    0.14092
 17 O    -0.00000    0.05750    1.14146
 18 O    -0.00000    0.13915    1.00741
 19 Ti    0.00000   -0.10499   -0.91901
 20 Ti    0.00000   -1.24091   -1.83584
 21 O    -0.29543    0.11069    0.30052
 22 O     0.29543    0.11069    0.30052
 23 O    -0.00000    0.33620    0.32639
 24 O    -0.00000    0.00093    1.97431
 25 Ti    0.00000   -0.00005   -3.04262
 26 Ti    0.00000   -0.00003    3.27794
 27 O    -2.36260    0.00082   -1.02577
 28 O     2.36260    0.00082   -1.02577
 29 O    -0.00000    0.00546    0.73003
 30 O    -0.00000    0.00279   -1.92122
 31 Ti   -0.00000    0.00561    2.37252
 32 Ti    0.00000   -0.03622   -0.55581
 33 O    -0.74437    0.00633   -0.03201
 34 O     0.74437    0.00633   -0.03201
 35 O    -0.00000    0.02586   -1.12256
 36 O     0.00000   -0.01284    0.46865
 37 Ti   -0.00000    0.17054   -0.69156
 38 Ti   -0.00000    0.03990   -0.83160
 39 O    -0.00130   -0.01588    0.12857
 40 O     0.00130   -0.01588    0.12857
 41 O     0.00000   -0.02932    0.63045
 42 O     0.00000   -0.05893    1.08492
 43 Ti    0.00000   -0.38711   -1.15412
 44 Ti    0.00000   -0.41876   -2.11796
 45 O    -0.69526    1.21185    0.66289
 46 O     0.69526    1.21185    0.66289
 47 O     0.00000   -0.02865    0.68147
 48 O    -0.00000    0.00034    1.97745
 49 Ti    0.00000   -0.00209   -3.04549
 50 Ti   -0.00000    0.00180    3.27989
 51 O    -2.36259   -0.00054   -1.02566
 52 O     2.36259   -0.00054   -1.02566
 53 O    -0.00000    0.01419    0.74557
 54 O     0.00000   -0.00124   -1.92383
 55 Ti   -0.00000    0.00198    2.37505
 56 Ti    0.00000   -0.05365   -0.60437
 57 O    -0.74720    0.02458   -0.02350
 58 O     0.74720    0.02458   -0.02350
 59 O    -0.00000    0.04274   -1.16114
 60 O    -0.00000    0.07326    0.40389
 61 Ti    0.00000   -0.12190   -0.68042
 62 Ti   -0.00000    0.03653   -0.80679
 63 O     0.00508    0.01083    0.13202
 64 O    -0.00508    0.01083    0.13202
 65 O     0.00000   -0.02626    1.13678
 66 O     0.00000   -0.15246    0.99729
 67 Ti   -0.00000    0.58740   -1.05469
 68 Ti   -0.00000    1.11522   -1.33540
 69 O    -0.85022   -1.39179    0.94582
 70 O     0.85022   -1.39179    0.94582
 71 O     0.00000   -0.29597    0.16346
 72 O    -0.00000    0.28280   -0.41269
 73 N    -0.00000    0.36332    0.14421
 74 O     0.00000   -0.05736    0.08501
 75 N     0.00000   -0.07565    0.12424

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.551730   25.565426    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.628522   24.421204    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.328246   25.039098    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.777575   23.986134    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:21:54  -2.20   +inf  -620.564426    4      1      
iter:   2  16:23:35  -2.85  -2.83  -620.766573    2      1      
iter:   3  16:25:16  -3.55  -2.82  -620.613529    3      1      
iter:   4  16:26:58  -3.25  -3.26  -620.554827    3      1      
iter:   5  16:28:39  -4.00  -2.78  -620.555296    3      1      
iter:   6  16:30:21  -3.92  -3.17  -620.589477    3      1      
iter:   7  16:32:03  -4.29  -3.69  -620.564964    2      1      
iter:   8  16:33:44  -4.54  -3.45  -620.590720    2      1      
iter:   9  16:35:25  -4.80  -3.71  -620.590626    2      1      
iter:  10  16:37:07  -5.01  -3.72  -620.580209    3      1      
iter:  11  16:38:48  -5.63  -4.44  -620.580709    2      1      
iter:  12  16:40:29  -5.80  -4.52  -620.580691    2      1      
iter:  13  16:42:10  -6.06  -4.73  -620.580685    2      1      
iter:  14  16:43:51  -6.54  -4.80  -620.580441    2      1      
iter:  15  16:45:32  -6.77  -4.87  -620.580685    2      1      
iter:  16  16:47:13  -7.12  -4.97  -620.580549    2      1      
iter:  17  16:48:53  -7.02  -5.03  -620.580787    2      1      
iter:  18  16:50:34  -7.44  -5.24  -620.580607    2      1      

Converged after 18 iterations.

Dipole moment: (-53.283483, -47.180688, 0.882981) |e|*Ang

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

Kinetic:       +659.582317
Potential:     -820.444746
External:        +0.000000
XC:            -491.687073
Entropy (-ST):   -0.344176
Local:          +32.140983
--------------------------
Free energy:   -620.752695
Extrapolated:  -620.580607

Fermi level: -5.92106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.11644    0.19463
  0   298     -6.02619    0.16467
  0   299     -5.82470    0.06137
  0   300     -5.32977    0.00060

  1   297     -6.17310    0.41136
  1   298     -6.08003    0.36914
  1   299     -5.81961    0.11827
  1   300     -5.32969    0.00120



Forces in eV/Ang:
  0 O    -0.00000    0.00029    1.97794
  1 Ti   -0.00000    0.00053   -3.05649
  2 Ti    0.00000   -0.00118    3.28116
  3 O    -2.36308   -0.00015   -1.02598
  4 O     2.36308   -0.00015   -1.02598
  5 O     0.00000   -0.00627    0.74268
  6 O    -0.00000    0.00452   -1.92432
  7 Ti    0.00000   -0.00290    2.36079
  8 Ti   -0.00000    0.09099   -0.54621
  9 O    -0.70926    0.00988   -0.05542
 10 O     0.70926    0.00988   -0.05542
 11 O    -0.00000    0.02209   -1.13703
 12 O     0.00000   -0.05471    0.42066
 13 Ti    0.00000   -0.00108   -0.73470
 14 Ti    0.00000   -0.06394   -0.80121
 15 O     0.01723    0.01589    0.14184
 16 O    -0.01723    0.01589    0.14184
 17 O    -0.00000    0.05675    1.14574
 18 O    -0.00000    0.13871    1.01072
 19 Ti    0.00000   -0.10128   -0.92230
 20 Ti    0.00000   -1.23891   -1.84330
 21 O    -0.29702    0.11076    0.30252
 22 O     0.29702    0.11076    0.30252
 23 O    -0.00000    0.33556    0.32617
 24 O    -0.00000    0.00093    1.97538
 25 Ti    0.00000   -0.00005   -3.04311
 26 Ti    0.00000   -0.00003    3.27839
 27 O    -2.36269    0.00082   -1.02554
 28 O     2.36269    0.00082   -1.02554
 29 O    -0.00000    0.00547    0.73035
 30 O    -0.00000    0.00279   -1.92094
 31 Ti   -0.00000    0.00559    2.37179
 32 Ti    0.00000   -0.03624   -0.55927
 33 O    -0.74501    0.00636   -0.03170
 34 O     0.74501    0.00636   -0.03170
 35 O    -0.00000    0.02588   -1.12132
 36 O     0.00000   -0.01273    0.47236
 37 Ti   -0.00000    0.17069   -0.69564
 38 Ti   -0.00000    0.03968   -0.83645
 39 O    -0.00114   -0.01577    0.12937
 40 O     0.00114   -0.01577    0.12937
 41 O     0.00000   -0.02875    0.63477
 42 O     0.00000   -0.05809    1.08875
 43 Ti    0.00000   -0.38901   -1.15516
 44 Ti    0.00000   -0.41834   -2.02906
 45 O    -0.70179    1.21697    0.67521
 46 O     0.70179    1.21697    0.67521
 47 O     0.00000   -0.02651    0.68183
 48 O    -0.00000    0.00034    1.97849
 49 Ti    0.00000   -0.00207   -3.04600
 50 Ti   -0.00000    0.00180    3.28035
 51 O    -2.36267   -0.00054   -1.02543
 52 O     2.36267   -0.00054   -1.02543
 53 O    -0.00000    0.01418    0.74579
 54 O     0.00000   -0.00125   -1.92358
 55 Ti   -0.00000    0.00202    2.37433
 56 Ti    0.00000   -0.05362   -0.60753
 57 O    -0.74785    0.02454   -0.02320
 58 O     0.74785    0.02454   -0.02320
 59 O    -0.00000    0.04275   -1.16000
 60 O    -0.00000    0.07336    0.40706
 61 Ti    0.00000   -0.12242   -0.68565
 62 Ti   -0.00000    0.03685   -0.81249
 63 O     0.00520    0.01102    0.13289
 64 O    -0.00520    0.01102    0.13289
 65 O     0.00000   -0.02661    1.14266
 66 O     0.00000   -0.15328    1.00172
 67 Ti   -0.00000    0.58565   -1.05761
 68 Ti   -0.00000    1.12030   -1.33977
 69 O    -0.85524   -1.39920    0.94492
 70 O     0.85524   -1.39920    0.94492
 71 O     0.00000   -0.29818    0.16504
 72 O    -0.00000    0.29627   -0.41559
 73 N    -0.00000    0.41044    0.18243
 74 O     0.00000   -0.08656   -0.09329
 75 N     0.00000   -0.08627    0.19219

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.557792   25.588123    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.631125   24.447581    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.325921   25.054924    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.782620   24.002420    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:30:39  -2.36   +inf  -620.654444    3      1      
iter:   2  17:32:23  -3.16  -3.05  -620.551923    3      1      
iter:   3  17:34:07  -3.73  -2.93  -620.598479    3      1      
iter:   4  17:35:50  -4.00  -3.45  -620.575467    3      1      
iter:   5  17:37:32  -4.09  -3.71  -620.588293    3      1      
iter:   6  17:39:15  -4.09  -3.69  -620.577371    3      1      
iter:   7  17:40:57  -5.14  -4.04  -620.578825    2      1      
iter:   8  17:42:39  -4.95  -4.13  -620.577832    3      1      
iter:   9  17:44:20  -5.55  -4.27  -620.578423    2      1      
iter:  10  17:46:06  -5.92  -4.43  -620.578327    2      1      
iter:  11  17:47:53  -6.02  -4.60  -620.579577    2      1      
iter:  12  17:49:39  -6.63  -4.61  -620.578487    2      1      
iter:  13  17:51:25  -6.88  -4.88  -620.578677    2      1      
iter:  14  17:53:10  -7.06  -4.98  -620.578590    2      1      
iter:  15  17:54:56  -7.13  -5.17  -620.578642    2      1      
iter:  16  17:56:43  -7.40  -5.24  -620.578697    2      1      

Converged after 16 iterations.

Dipole moment: (-53.283587, -47.183455, 0.910730) |e|*Ang

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

Kinetic:       +660.110676
Potential:     -820.852549
External:        +0.000000
XC:            -491.803325
Entropy (-ST):   -0.342412
Local:          +32.137708
--------------------------
Free energy:   -620.749903
Extrapolated:  -620.578697

Fermi level: -5.89491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.09096    0.19480
  0   298     -6.00228    0.16562
  0   299     -5.79709    0.06072
  0   300     -5.30346    0.00060

  1   297     -6.14749    0.41152
  1   298     -6.05568    0.37026
  1   299     -5.79193    0.11694
  1   300     -5.30334    0.00120



Forces in eV/Ang:
  0 O    -0.00000    0.00030    1.97724
  1 Ti   -0.00000    0.00056   -3.05785
  2 Ti    0.00000   -0.00119    3.28109
  3 O    -2.36383   -0.00016   -1.02613
  4 O     2.36383   -0.00016   -1.02613
  5 O     0.00000   -0.00625    0.74460
  6 O    -0.00000    0.00454   -1.92325
  7 Ti    0.00000   -0.00301    2.36063
  8 Ti   -0.00000    0.09094   -0.55133
  9 O    -0.70985    0.00987   -0.05470
 10 O     0.70985    0.00987   -0.05470
 11 O    -0.00000    0.02212   -1.13479
 12 O     0.00000   -0.05542    0.42650
 13 Ti    0.00000   -0.00059   -0.74341
 14 Ti    0.00000   -0.06429   -0.81153
 15 O     0.01641    0.01557    0.14429
 16 O    -0.01641    0.01557    0.14429
 17 O    -0.00000    0.05614    1.15550
 18 O    -0.00000    0.13871    1.02009
 19 Ti    0.00000   -0.09938   -0.93076
 20 Ti    0.00000   -1.24016   -1.85649
 21 O    -0.29775    0.11133    0.30546
 22 O     0.29775    0.11133    0.30546
 23 O    -0.00000    0.33668    0.33108
 24 O    -0.00000    0.00093    1.97466
 25 Ti    0.00000   -0.00010   -3.04449
 26 Ti    0.00000   -0.00003    3.27832
 27 O    -2.36343    0.00083   -1.02569
 28 O     2.36343    0.00083   -1.02569
 29 O    -0.00000    0.00547    0.73238
 30 O    -0.00000    0.00279   -1.91984
 31 Ti   -0.00000    0.00556    2.37150
 32 Ti    0.00000   -0.03620   -0.56471
 33 O    -0.74561    0.00641   -0.03097
 34 O     0.74561    0.00641   -0.03097
 35 O    -0.00000    0.02593   -1.11899
 36 O     0.00000   -0.01257    0.47880
 37 Ti   -0.00000    0.17192   -0.70337
 38 Ti   -0.00000    0.03989   -0.84743
 39 O    -0.00149   -0.01586    0.13156
 40 O     0.00149   -0.01586    0.13156
 41 O     0.00000   -0.02838    0.64026
 42 O     0.00000   -0.05776    1.09888
 43 Ti    0.00000   -0.39201   -1.16376
 44 Ti    0.00000   -0.41584   -1.97322
 45 O    -0.70746    1.22261    0.68889
 46 O     0.70746    1.22261    0.68889
 47 O     0.00000   -0.02539    0.69016
 48 O    -0.00000    0.00032    1.97779
 49 Ti    0.00000   -0.00205   -3.04736
 50 Ti   -0.00000    0.00181    3.28029
 51 O    -2.36343   -0.00055   -1.02558
 52 O     2.36343   -0.00055   -1.02558
 53 O    -0.00000    0.01415    0.74772
 54 O     0.00000   -0.00127   -1.92249
 55 Ti   -0.00000    0.00217    2.37414
 56 Ti    0.00000   -0.05365   -0.61264
 57 O    -0.74848    0.02450   -0.02242
 58 O     0.74848    0.02450   -0.02242
 59 O    -0.00000    0.04277   -1.15781
 60 O    -0.00000    0.07375    0.41293
 61 Ti    0.00000   -0.12382   -0.69428
 62 Ti   -0.00000    0.03732   -0.82388
 63 O     0.00469    0.01123    0.13515
 64 O    -0.00469    0.01123    0.13515
 65 O     0.00000   -0.02685    1.15284
 66 O     0.00000   -0.15432    1.01184
 67 Ti   -0.00000    0.58720   -1.06686
 68 Ti   -0.00000    1.12457   -1.34871
 69 O    -0.85929   -1.40689    0.94777
 70 O     0.85929   -1.40689    0.94777
 71 O     0.00000   -0.30067    0.17045
 72 O    -0.00000    0.29371   -0.04990
 73 N    -0.00000    0.40754   -0.20748
 74 O    -0.00000    0.11472    0.11755
 75 N     0.00000   -0.17989   -0.06423

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.565957   25.609493    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.638050   24.471626    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.324784   25.068580    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.785463   24.015853    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:24:47  -2.43   +inf  -620.598346    3      1      
iter:   2  18:26:36  -3.36  -3.41  -620.567987    3      1      
iter:   3  18:28:26  -3.94  -3.38  -620.594834    3      1      
iter:   4  18:30:16  -4.10  -3.51  -620.578988    3      1      
iter:   5  18:32:03  -4.04  -3.92  -620.578078    3      1      
iter:   6  18:33:53  -4.20  -4.07  -620.578143    2      1      
iter:   7  18:35:43  -5.25  -4.12  -620.577498    3      1      
iter:   8  18:37:33  -5.22  -4.28  -620.576416    3      1      
iter:   9  18:39:23  -5.53  -4.34  -620.579167    2      1      
iter:  10  18:41:11  -5.84  -4.32  -620.576240    2      1      
iter:  11  18:43:01  -6.02  -4.47  -620.577367    2      1      
iter:  12  18:44:52  -6.45  -4.84  -620.577389    2      1      
iter:  13  18:46:39  -6.94  -4.88  -620.577132    2      1      
iter:  14  18:48:28  -7.02  -4.99  -620.577087    2      1      
iter:  15  18:50:19  -6.87  -5.05  -620.577558    2      1      
iter:  16  18:52:07  -7.28  -5.08  -620.577029    2      1      
iter:  17  18:53:55  -7.49  -5.12  -620.577271    2      1      

Converged after 17 iterations.

Dipole moment: (-53.283648, -47.181791, 0.927922) |e|*Ang

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

Kinetic:       +660.389119
Potential:     -821.066164
External:        +0.000000
XC:            -491.865853
Entropy (-ST):   -0.341400
Local:          +32.136327
--------------------------
Free energy:   -620.747971
Extrapolated:  -620.577271

Fermi level: -5.87892

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.07516    0.19484
  0   298     -5.98765    0.16619
  0   299     -5.78039    0.06041
  0   300     -5.28248    0.00057

  1   297     -6.13161    0.41156
  1   298     -6.04072    0.37090
  1   299     -5.77521    0.11632
  1   300     -5.28230    0.00114



Forces in eV/Ang:
  0 O    -0.00000    0.00030    1.97722
  1 Ti   -0.00000    0.00056   -3.05828
  2 Ti    0.00000   -0.00119    3.28129
  3 O    -2.36410   -0.00015   -1.02624
  4 O     2.36410   -0.00015   -1.02624
  5 O     0.00000   -0.00625    0.74545
  6 O    -0.00000    0.00456   -1.92266
  7 Ti    0.00000   -0.00301    2.36023
  8 Ti   -0.00000    0.09088   -0.55500
  9 O    -0.71045    0.00987   -0.05416
 10 O     0.71045    0.00987   -0.05416
 11 O    -0.00000    0.02216   -1.13288
 12 O     0.00000   -0.05594    0.43105
 13 Ti    0.00000   -0.00025   -0.74926
 14 Ti    0.00000   -0.06429   -0.81828
 15 O     0.01600    0.01541    0.14589
 16 O    -0.01600    0.01541    0.14589
 17 O    -0.00000    0.05579    1.16274
 18 O    -0.00000    0.13893    1.02685
 19 Ti    0.00000   -0.09734   -0.93583
 20 Ti    0.00000   -1.24301   -1.86529
 21 O    -0.29872    0.11201    0.30730
 22 O     0.29872    0.11201    0.30730
 23 O    -0.00000    0.33791    0.33185
 24 O    -0.00000    0.00093    1.97463
 25 Ti    0.00000   -0.00013   -3.04495
 26 Ti    0.00000   -0.00003    3.27850
 27 O    -2.36371    0.00083   -1.02579
 28 O     2.36371    0.00083   -1.02579
 29 O    -0.00000    0.00547    0.73335
 30 O    -0.00000    0.00279   -1.91924
 31 Ti   -0.00000    0.00548    2.37106
 32 Ti    0.00000   -0.03625   -0.56875
 33 O    -0.74619    0.00645   -0.03041
 34 O     0.74619    0.00645   -0.03041
 35 O    -0.00000    0.02595   -1.11696
 36 O     0.00000   -0.01250    0.48397
 37 Ti   -0.00000    0.17264   -0.70864
 38 Ti   -0.00000    0.03976   -0.85464
 39 O    -0.00163   -0.01585    0.13304
 40 O     0.00163   -0.01585    0.13304
 41 O     0.00000   -0.02819    0.64546
 42 O     0.00000   -0.05774    1.10618
 43 Ti    0.00000   -0.39466   -1.16919
 44 Ti    0.00000   -0.41630   -1.93092
 45 O    -0.71306    1.22753    0.69957
 46 O     0.71306    1.22753    0.69957
 47 O     0.00000   -0.02494    0.69338
 48 O    -0.00000    0.00032    1.97778
 49 Ti    0.00000   -0.00203   -3.04783
 50 Ti   -0.00000    0.00181    3.28048
 51 O    -2.36370   -0.00055   -1.02568
 52 O     2.36370   -0.00055   -1.02568
 53 O    -0.00000    0.01414    0.74859
 54 O     0.00000   -0.00129   -1.92190
 55 Ti   -0.00000    0.00224    2.37368
 56 Ti    0.00000   -0.05358   -0.61637
 57 O    -0.74907    0.02446   -0.02187
 58 O     0.74907    0.02446   -0.02187
 59 O    -0.00000    0.04278   -1.15595
 60 O    -0.00000    0.07410    0.41748
 61 Ti    0.00000   -0.12465   -0.70017
 62 Ti   -0.00000    0.03764   -0.83145
 63 O     0.00445    0.01129    0.13662
 64 O    -0.00445    0.01129    0.13662
 65 O     0.00000   -0.02689    1.16007
 66 O     0.00000   -0.15504    1.01904
 67 Ti   -0.00000    0.58820   -1.07299
 68 Ti   -0.00000    1.12959   -1.35519
 69 O    -0.86235   -1.41312    0.94925
 70 O     0.86235   -1.41312    0.94925
 71 O     0.00000   -0.30264    0.17214
 72 O    -0.00000    0.30705    0.23828
 73 N    -0.00000    0.33278   -0.47922
 74 O    -0.00000    0.19139    0.21720
 75 N     0.00000   -0.22573   -0.16891

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.573837   25.632775    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.643209   24.495790    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.323635   25.083969    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.788738   24.030230    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:19:47  -2.38   +inf  -620.569206    4      1      
iter:   2  19:21:38  -3.30  -3.37  -620.600634    3      1      
iter:   3  19:23:29  -3.92  -3.36  -620.572347    3      1      
iter:   4  19:25:20  -3.81  -3.63  -620.576269    3      1      
iter:   5  19:27:10  -3.99  -3.91  -620.575147    3      1      
iter:   6  19:28:59  -4.26  -4.05  -620.573563    3      1      
iter:   7  19:30:50  -4.95  -4.20  -620.572625    2      1      
iter:   8  19:32:41  -5.36  -4.22  -620.572616    2      1      
iter:   9  19:34:32  -5.67  -4.38  -620.574010    2      1      
iter:  10  19:36:21  -6.27  -4.66  -620.573637    2      1      
iter:  11  19:38:10  -6.35  -4.78  -620.574112    2      1      
iter:  12  19:39:59  -6.62  -4.84  -620.573565    2      1      
iter:  13  19:41:50  -6.84  -4.96  -620.573736    2      1      
iter:  14  19:43:40  -7.05  -5.06  -620.573953    2      1      
iter:  15  19:45:29  -7.42  -5.30  -620.573864    2      1      

Converged after 15 iterations.

Dipole moment: (-53.283708, -47.177736, 0.940139) |e|*Ang

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

Kinetic:       +660.371572
Potential:     -821.048728
External:        +0.000000
XC:            -491.860307
Entropy (-ST):   -0.340406
Local:          +32.133803
--------------------------
Free energy:   -620.744067
Extrapolated:  -620.573864

Fermi level: -5.86739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.06393    0.19492
  0   298     -5.97742    0.16674
  0   299     -5.76805    0.06006
  0   300     -5.26896    0.00056

  1   297     -6.12032    0.41163
  1   298     -6.03021    0.37152
  1   299     -5.76287    0.11562
  1   300     -5.26872    0.00111



Forces in eV/Ang:
  0 O    -0.00000    0.00031    1.97773
  1 Ti   -0.00000    0.00056   -3.05867
  2 Ti    0.00000   -0.00120    3.28146
  3 O    -2.36445   -0.00015   -1.02626
  4 O     2.36445   -0.00015   -1.02626
  5 O     0.00000   -0.00623    0.74613
  6 O    -0.00000    0.00458   -1.92219
  7 Ti    0.00000   -0.00306    2.35956
  8 Ti   -0.00000    0.09078   -0.55850
  9 O    -0.71106    0.00988   -0.05381
 10 O     0.71106    0.00988   -0.05381
 11 O    -0.00000    0.02220   -1.13126
 12 O     0.00000   -0.05634    0.43516
 13 Ti   -0.00000    0.00007   -0.75459
 14 Ti    0.00000   -0.06447   -0.82424
 15 O     0.01577    0.01522    0.14736
 16 O    -0.01577    0.01522    0.14736
 17 O    -0.00000    0.05546    1.16896
 18 O    -0.00000    0.13919    1.03236
 19 Ti    0.00000   -0.09501   -0.93886
 20 Ti    0.00000   -1.24686   -1.87119
 21 O    -0.30017    0.11278    0.30878
 22 O     0.30017    0.11278    0.30878
 23 O    -0.00000    0.33930    0.33092
 24 O    -0.00000    0.00093    1.97516
 25 Ti    0.00000   -0.00015   -3.04538
 26 Ti    0.00000   -0.00003    3.27866
 27 O    -2.36405    0.00083   -1.02581
 28 O     2.36405    0.00083   -1.02581
 29 O    -0.00000    0.00547    0.73414
 30 O    -0.00000    0.00278   -1.91877
 31 Ti   -0.00000    0.00541    2.37030
 32 Ti    0.00000   -0.03625   -0.57262
 33 O    -0.74678    0.00649   -0.03006
 34 O     0.74678    0.00649   -0.03006
 35 O    -0.00000    0.02597   -1.11526
 36 O     0.00000   -0.01244    0.48870
 37 Ti   -0.00000    0.17268   -0.71398
 38 Ti   -0.00000    0.03974   -0.86114
 39 O    -0.00158   -0.01582    0.13439
 40 O     0.00158   -0.01582    0.13439
 41 O     0.00000   -0.02787    0.65079
 42 O     0.00000   -0.05757    1.11216
 43 Ti    0.00000   -0.39801   -1.17226
 44 Ti    0.00000   -0.41457   -1.88455
 45 O    -0.71930    1.23356    0.71061
 46 O     0.71930    1.23356    0.71061
 47 O     0.00000   -0.02438    0.69575
 48 O    -0.00000    0.00030    1.97828
 49 Ti    0.00000   -0.00200   -3.04826
 50 Ti   -0.00000    0.00182    3.28066
 51 O    -2.36404   -0.00056   -1.02570
 52 O     2.36404   -0.00056   -1.02570
 53 O    -0.00000    0.01412    0.74928
 54 O     0.00000   -0.00130   -1.92144
 55 Ti   -0.00000    0.00237    2.37294
 56 Ti    0.00000   -0.05351   -0.61989
 57 O    -0.74967    0.02441   -0.02152
 58 O     0.74967    0.02441   -0.02152
 59 O    -0.00000    0.04277   -1.15439
 60 O    -0.00000    0.07435    0.42160
 61 Ti    0.00000   -0.12481   -0.70600
 62 Ti   -0.00000    0.03801   -0.83823
 63 O     0.00438    0.01135    0.13800
 64 O    -0.00438    0.01135    0.13800
 65 O     0.00000   -0.02712    1.16658
 66 O     0.00000   -0.15590    1.02508
 67 Ti   -0.00000    0.58952   -1.07769
 68 Ti   -0.00000    1.13572   -1.36034
 69 O    -0.86627   -1.42059    0.94997
 70 O     0.86627   -1.42059    0.94997
 71 O     0.00000   -0.30492    0.17280
 72 O    -0.00000    0.31197    0.37380
 73 N    -0.00000    0.34009   -0.63307
 74 O    -0.00000    0.23055    0.25066
 75 N     0.00000   -0.28618   -0.27657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.583052   25.655195    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.650697   24.517939    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.322658   25.098012    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.790278   24.042785    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:10:23  -2.42   +inf  -620.549974    4      1      
iter:   2  20:12:12  -3.17  -3.04  -620.674396    3      1      
iter:   3  20:14:03  -3.86  -2.98  -620.585001    3      1      
iter:   4  20:15:54  -3.50  -3.52  -620.543334    3      1      
iter:   5  20:17:45  -4.23  -3.12  -620.581609    2      1      
iter:   6  20:19:36  -4.39  -3.70  -620.572127    3      1      
iter:   7  20:21:29  -4.75  -4.06  -620.581682    2      1      
iter:   8  20:23:19  -4.87  -3.76  -620.573038    3      1      
iter:   9  20:25:04  -5.34  -4.19  -620.569276    2      1      
iter:  10  20:26:53  -5.71  -4.28  -620.571679    2      1      
iter:  11  20:28:39  -5.99  -4.62  -620.571503    2      1      
iter:  12  20:30:28  -6.29  -4.80  -620.571629    2      1      
iter:  13  20:32:16  -6.57  -4.84  -620.571384    2      1      
iter:  14  20:34:03  -6.76  -4.99  -620.571509    2      1      
iter:  15  20:35:51  -7.27  -5.07  -620.571509    2      1      
iter:  16  20:37:39  -7.42  -5.14  -620.571645    2      1      

Converged after 16 iterations.

Dipole moment: (-53.283775, -47.170020, 0.943595) |e|*Ang

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

Kinetic:       +660.108117
Potential:     -820.839165
External:        +0.000000
XC:            -491.804824
Entropy (-ST):   -0.339461
Local:          +32.133958
--------------------------
Free energy:   -620.741376
Extrapolated:  -620.571645

Fermi level: -5.86401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.06082    0.19498
  0   298     -5.97501    0.16714
  0   299     -5.76407    0.05979
  0   300     -5.26070    0.00053

  1   297     -6.11716    0.41170
  1   298     -6.02761    0.37199
  1   299     -5.75891    0.11512
  1   300     -5.26038    0.00106



Forces in eV/Ang:
  0 O    -0.00000    0.00032    1.97841
  1 Ti   -0.00000    0.00056   -3.05882
  2 Ti    0.00000   -0.00119    3.28140
  3 O    -2.36449   -0.00015   -1.02596
  4 O     2.36449   -0.00015   -1.02596
  5 O     0.00000   -0.00622    0.74678
  6 O    -0.00000    0.00460   -1.92171
  7 Ti    0.00000   -0.00308    2.35932
  8 Ti   -0.00000    0.09074   -0.56118
  9 O    -0.71159    0.00987   -0.05349
 10 O     0.71159    0.00987   -0.05349
 11 O    -0.00000    0.02224   -1.13009
 12 O     0.00000   -0.05654    0.43831
 13 Ti   -0.00000    0.00023   -0.75807
 14 Ti    0.00000   -0.06476   -0.82773
 15 O     0.01571    0.01503    0.14848
 16 O    -0.01571    0.01503    0.14848
 17 O    -0.00000    0.05545    1.17340
 18 O    -0.00000    0.13949    1.03561
 19 Ti    0.00000   -0.09279   -0.93875
 20 Ti    0.00000   -1.25184   -1.87461
 21 O    -0.30170    0.11313    0.30924
 22 O     0.30170    0.11313    0.30924
 23 O    -0.00000    0.34090    0.32882
 24 O    -0.00000    0.00093    1.97585
 25 Ti    0.00000   -0.00017   -3.04556
 26 Ti    0.00000   -0.00003    3.27859
 27 O    -2.36409    0.00084   -1.02551
 28 O     2.36409    0.00084   -1.02551
 29 O    -0.00000    0.00547    0.73492
 30 O    -0.00000    0.00278   -1.91827
 31 Ti   -0.00000    0.00539    2.37002
 32 Ti    0.00000   -0.03625   -0.57565
 33 O    -0.74731    0.00654   -0.02974
 34 O     0.74731    0.00654   -0.02974
 35 O    -0.00000    0.02599   -1.11398
 36 O     0.00000   -0.01237    0.49255
 37 Ti   -0.00000    0.17216   -0.71788
 38 Ti   -0.00000    0.03985   -0.86512
 39 O    -0.00130   -0.01568    0.13541
 40 O     0.00130   -0.01568    0.13541
 41 O     0.00000   -0.02766    0.65571
 42 O     0.00000   -0.05728    1.11607
 43 Ti    0.00000   -0.40103   -1.17203
 44 Ti    0.00000   -0.41321   -1.84144
 45 O    -0.72581    1.24026    0.71990
 46 O     0.72581    1.24026    0.71990
 47 O     0.00000   -0.02360    0.69698
 48 O    -0.00000    0.00030    1.97896
 49 Ti    0.00000   -0.00198   -3.04844
 50 Ti   -0.00000    0.00181    3.28059
 51 O    -2.36408   -0.00056   -1.02540
 52 O     2.36408   -0.00056   -1.02540
 53 O    -0.00000    0.01411    0.74994
 54 O     0.00000   -0.00132   -1.92096
 55 Ti   -0.00000    0.00240    2.37270
 56 Ti    0.00000   -0.05349   -0.62257
 57 O    -0.75021    0.02437   -0.02118
 58 O     0.75021    0.02437   -0.02118
 59 O    -0.00000    0.04275   -1.15323
 60 O    -0.00000    0.07438    0.42479
 61 Ti    0.00000   -0.12436   -0.71020
 62 Ti   -0.00000    0.03831   -0.84222
 63 O     0.00455    0.01133    0.13908
 64 O    -0.00455    0.01133    0.13908
 65 O     0.00000   -0.02748    1.17121
 66 O     0.00000   -0.15680    1.02880
 67 Ti   -0.00000    0.59063   -1.07870
 68 Ti   -0.00000    1.14195   -1.36241
 69 O    -0.87015   -1.42768    0.95112
 70 O     0.87015   -1.42768    0.95112
 71 O     0.00000   -0.30753    0.17254
 72 O    -0.00000    0.34511    0.34892
 73 N    -0.00000    0.26540   -0.65659
 74 O    -0.00000    0.23053    0.20809
 75 N     0.00000   -0.24163   -0.23368

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.597674   25.666016    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.666550   24.527164    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.322710   25.098936    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.786016   24.047926    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:12:18  -2.79   +inf  -620.569400    3      1      
iter:   2  21:14:07  -3.64  -3.47  -620.600127    3      1      
iter:   3  21:15:57  -4.18  -3.42  -620.572365    2      1      
iter:   4  21:17:45  -4.54  -3.74  -620.579846    3      1      
iter:   5  21:19:33  -4.38  -3.93  -620.575827    3      1      
iter:   6  21:21:21  -4.93  -4.13  -620.577747    2      1      
iter:   7  21:23:10  -4.98  -4.25  -620.576082    3      1      
iter:   8  21:24:57  -5.44  -4.43  -620.577520    2      1      
iter:   9  21:26:46  -5.73  -4.48  -620.576837    2      1      
iter:  10  21:28:36  -5.95  -4.68  -620.576814    2      1      
iter:  11  21:30:24  -6.32  -4.87  -620.576881    2      1      
iter:  12  21:32:14  -6.64  -4.96  -620.577013    2      1      
iter:  13  21:34:03  -6.85  -5.08  -620.576892    2      1      
iter:  14  21:35:53  -7.24  -5.25  -620.576997    2      1      
iter:  15  21:37:42  -7.35  -5.31  -620.576834    2      1      
iter:  16  21:39:30  -7.75  -5.54  -620.576889    2      1      

Converged after 16 iterations.

Dipole moment: (-53.283804, -47.150366, 0.937352) |e|*Ang

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

Kinetic:       +660.145645
Potential:     -820.851335
External:        +0.000000
XC:            -491.836981
Entropy (-ST):   -0.338252
Local:          +32.134909
--------------------------
Free energy:   -620.746015
Extrapolated:  -620.576889

Fermi level: -5.86992

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.06661    0.19495
  0   298     -5.98144    0.16735
  0   299     -5.76981    0.05971
  0   300     -5.25101    0.00045

  1   297     -6.12291    0.41165
  1   298     -6.03385    0.37220
  1   299     -5.76470    0.11502
  1   300     -5.25053    0.00091



Forces in eV/Ang:
  0 O    -0.00000    0.00032    1.97793
  1 Ti   -0.00000    0.00056   -3.05975
  2 Ti    0.00000   -0.00119    3.28070
  3 O    -2.36466   -0.00015   -1.02616
  4 O     2.36466   -0.00015   -1.02616
  5 O     0.00000   -0.00621    0.74742
  6 O    -0.00000    0.00461   -1.92123
  7 Ti    0.00000   -0.00308    2.35906
  8 Ti   -0.00000    0.09073   -0.56284
  9 O    -0.71172    0.00988   -0.05317
 10 O     0.71172    0.00988   -0.05317
 11 O    -0.00000    0.02227   -1.12943
 12 O     0.00000   -0.05659    0.43989
 13 Ti   -0.00000    0.00018   -0.76104
 14 Ti    0.00000   -0.06503   -0.83110
 15 O     0.01550    0.01504    0.14879
 16 O    -0.01550    0.01504    0.14879
 17 O    -0.00000    0.05613    1.17623
 18 O    -0.00000    0.14042    1.03707
 19 Ti    0.00000   -0.09180   -0.93713
 20 Ti    0.00000   -1.26055   -1.87483
 21 O    -0.30264    0.11295    0.30735
 22 O     0.30264    0.11295    0.30735
 23 O    -0.00000    0.34453    0.32499
 24 O    -0.00000    0.00093    1.97536
 25 Ti    0.00000   -0.00019   -3.04651
 26 Ti    0.00000   -0.00003    3.27790
 27 O    -2.36426    0.00084   -1.02570
 28 O     2.36426    0.00084   -1.02570
 29 O    -0.00000    0.00547    0.73562
 30 O    -0.00000    0.00278   -1.91778
 31 Ti   -0.00000    0.00535    2.36972
 32 Ti    0.00000   -0.03627   -0.57758
 33 O    -0.74744    0.00657   -0.02939
 34 O     0.74744    0.00657   -0.02939
 35 O    -0.00000    0.02598   -1.11326
 36 O     0.00000   -0.01234    0.49466
 37 Ti   -0.00000    0.17151   -0.72174
 38 Ti   -0.00000    0.03988   -0.86901
 39 O    -0.00126   -0.01565    0.13575
 40 O     0.00126   -0.01565    0.13575
 41 O     0.00000   -0.02786    0.65872
 42 O     0.00000   -0.05746    1.11817
 43 Ti    0.00000   -0.40537   -1.17205
 44 Ti    0.00000   -0.41982   -1.84425
 45 O    -0.73068    1.24704    0.72418
 46 O     0.73068    1.24704    0.72418
 47 O     0.00000   -0.02380    0.69935
 48 O    -0.00000    0.00030    1.97849
 49 Ti    0.00000   -0.00197   -3.04940
 50 Ti   -0.00000    0.00181    3.27990
 51 O    -2.36424   -0.00057   -1.02559
 52 O     2.36424   -0.00057   -1.02559
 53 O    -0.00000    0.01410    0.75056
 54 O     0.00000   -0.00132   -1.92048
 55 Ti   -0.00000    0.00244    2.37238
 56 Ti    0.00000   -0.05346   -0.62427
 57 O    -0.75035    0.02433   -0.02084
 58 O     0.75035    0.02433   -0.02084
 59 O    -0.00000    0.04274   -1.15259
 60 O    -0.00000    0.07441    0.42635
 61 Ti    0.00000   -0.12366   -0.71376
 62 Ti   -0.00000    0.03865   -0.84563
 63 O     0.00449    0.01123    0.13939
 64 O    -0.00449    0.01123    0.13939
 65 O     0.00000   -0.02773    1.17353
 66 O     0.00000   -0.15767    1.03030
 67 Ti   -0.00000    0.59429   -1.07905
 68 Ti   -0.00000    1.14881   -1.36387
 69 O    -0.87249   -1.43319    0.95419
 70 O     0.87249   -1.43319    0.95419
 71 O     0.00000   -0.31080    0.17074
 72 O    -0.00000    0.34821    0.23009
 73 N    -0.00000    0.06988   -0.59278
 74 O    -0.00000    0.31144    0.33868
 75 N     0.00000   -0.29244   -0.34947

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.614579   25.660345    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.684043   24.518930    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.327750   25.088317    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.773693   24.039435    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:14:46  -2.58   +inf  -620.566097    3      1      
iter:   2  22:16:35  -2.96  -2.80  -620.802515    3      1      
iter:   3  22:18:25  -3.73  -2.80  -620.633585    3      1      
iter:   4  22:20:13  -3.99  -3.21  -620.602554    3      1      
iter:   5  22:22:02  -4.09  -3.53  -620.586156    2      1      
iter:   6  22:23:51  -4.29  -3.67  -620.583637    3      1      
iter:   7  22:25:40  -4.55  -3.67  -620.602931    2      1      
iter:   8  22:27:31  -4.68  -3.69  -620.584888    3      1      
iter:   9  22:29:21  -5.02  -3.78  -620.592109    2      1      
iter:  10  22:31:12  -5.50  -4.30  -620.591763    2      1      
iter:  11  22:33:02  -5.84  -4.36  -620.592429    2      1      
iter:  12  22:34:52  -5.98  -4.48  -620.591705    2      1      
iter:  13  22:36:41  -6.36  -4.63  -620.591872    2      1      
iter:  14  22:38:29  -6.35  -4.79  -620.591897    2      1      
iter:  15  22:40:17  -7.16  -4.85  -620.592101    2      1      
iter:  16  22:42:05  -7.13  -4.90  -620.592021    2      1      
iter:  17  22:43:53  -7.59  -5.23  -620.592011    2      1      

Converged after 17 iterations.

Dipole moment: (-53.283740, -47.132797, 0.901998) |e|*Ang

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

Kinetic:       +659.454020
Potential:     -820.283849
External:        +0.000000
XC:            -491.726005
Entropy (-ST):   -0.337796
Local:          +32.132721
--------------------------
Free energy:   -620.760909
Extrapolated:  -620.592011

Fermi level: -5.90298

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.09925    0.19485
  0   298     -6.01295    0.16671
  0   299     -5.80376    0.06011
  0   300     -5.25755    0.00035

  1   297     -6.15565    0.41155
  1   298     -6.06572    0.37147
  1   299     -5.79877    0.11589
  1   300     -5.25693    0.00069



Forces in eV/Ang:
  0 O    -0.00000    0.00032    1.97804
  1 Ti   -0.00000    0.00056   -3.05854
  2 Ti    0.00000   -0.00120    3.27987
  3 O    -2.36475   -0.00015   -1.02591
  4 O     2.36475   -0.00015   -1.02591
  5 O     0.00000   -0.00621    0.74739
  6 O    -0.00000    0.00459   -1.92132
  7 Ti    0.00000   -0.00305    2.36031
  8 Ti   -0.00000    0.09073   -0.55876
  9 O    -0.71115    0.00989   -0.05326
 10 O     0.71115    0.00989   -0.05326
 11 O    -0.00000    0.02229   -1.13078
 12 O     0.00000   -0.05567    0.43646
 13 Ti    0.00000   -0.00058   -0.75460
 14 Ti    0.00000   -0.06534   -0.82325
 15 O     0.01609    0.01530    0.14726
 16 O    -0.01609    0.01530    0.14726
 17 O    -0.00000    0.05748    1.17037
 18 O    -0.00000    0.14118    1.02935
 19 Ti    0.00000   -0.09384   -0.92561
 20 Ti    0.00000   -1.26785   -1.86339
 21 O    -0.30364    0.11277    0.30360
 22 O     0.30364    0.11277    0.30360
 23 O    -0.00000    0.34710    0.31708
 24 O    -0.00000    0.00093    1.97544
 25 Ti    0.00000   -0.00020   -3.04531
 26 Ti    0.00000   -0.00003    3.27706
 27 O    -2.36436    0.00084   -1.02546
 28 O     2.36436    0.00084   -1.02546
 29 O    -0.00000    0.00545    0.73555
 30 O    -0.00000    0.00277   -1.91789
 31 Ti   -0.00000    0.00536    2.37105
 32 Ti    0.00000   -0.03625   -0.57342
 33 O    -0.74687    0.00654   -0.02948
 34 O     0.74687    0.00654   -0.02948
 35 O    -0.00000    0.02594   -1.11461
 36 O     0.00000   -0.01245    0.49137
 37 Ti   -0.00000    0.16910   -0.71803
 38 Ti   -0.00000    0.04021   -0.86088
 39 O    -0.00066   -0.01542    0.13435
 40 O     0.00066   -0.01542    0.13435
 41 O     0.00000   -0.02848    0.65805
 42 O     0.00000   -0.05781    1.11042
 43 Ti    0.00000   -0.40406   -1.15973
 44 Ti    0.00000   -0.44180   -1.85734
 45 O    -0.73398    1.25048    0.71752
 46 O     0.73398    1.25048    0.71752
 47 O     0.00000   -0.02531    0.69032
 48 O    -0.00000    0.00029    1.97858
 49 Ti    0.00000   -0.00196   -3.04818
 50 Ti   -0.00000    0.00182    3.27906
 51 O    -2.36435   -0.00056   -1.02535
 52 O     2.36435   -0.00056   -1.02535
 53 O    -0.00000    0.01411    0.75050
 54 O     0.00000   -0.00130   -1.92057
 55 Ti   -0.00000    0.00239    2.37371
 56 Ti    0.00000   -0.05343   -0.62012
 57 O    -0.74979    0.02434   -0.02093
 58 O     0.74979    0.02434   -0.02093
 59 O    -0.00000    0.04270   -1.15395
 60 O    -0.00000    0.07378    0.42278
 61 Ti    0.00000   -0.12088   -0.70824
 62 Ti   -0.00000    0.03845   -0.83648
 63 O     0.00505    0.01084    0.13798
 64 O    -0.00505    0.01084    0.13798
 65 O     0.00000   -0.02787    1.16632
 66 O     0.00000   -0.15759    1.02202
 67 Ti   -0.00000    0.59512   -1.06695
 68 Ti   -0.00000    1.15138   -1.35507
 69 O    -0.87296   -1.43379    0.95447
 70 O     0.87296   -1.43379    0.95447
 71 O     0.00000   -0.31113    0.16287
 72 O    -0.00000    0.35858   -0.02454
 73 N    -0.00000    0.16510   -0.42555
 74 O    -0.00000    0.09946   -0.07153
 75 N     0.00000   -0.02537   -0.02570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.638351   25.635213    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.711512   24.489855    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.333640   25.056345    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.756372   24.021608    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:11:29  -1.97   +inf  -620.758232    3      1      
iter:   2  23:13:17  -2.74  -2.86  -620.590993    4      1      
iter:   3  23:15:05  -3.28  -2.79  -620.653073    3      1      
iter:   4  23:16:54  -3.43  -3.21  -620.599806    3      1      
iter:   5  23:18:41  -3.80  -3.34  -620.636412    3      1      
iter:   6  23:20:31  -3.81  -3.34  -620.606714    3      1      
iter:   7  23:22:21  -4.26  -3.66  -620.609303    3      1      
iter:   8  23:24:12  -4.44  -3.81  -620.611026    3      1      
iter:   9  23:26:02  -4.78  -4.03  -620.614153    3      1      
iter:  10  23:27:52  -5.15  -4.06  -620.611998    1      1      
iter:  11  23:29:42  -5.46  -4.28  -620.612143    2      1      
iter:  12  23:31:32  -5.55  -4.37  -620.610751    2      1      
iter:  13  23:33:21  -5.88  -4.44  -620.612006    2      1      
iter:  14  23:35:13  -6.04  -4.63  -620.611642    2      1      
iter:  15  23:37:02  -6.55  -4.74  -620.611629    2      1      
iter:  16  23:38:50  -6.55  -4.85  -620.611449    2      1      
iter:  17  23:40:40  -7.03  -5.14  -620.611606    1      1      
iter:  18  23:42:30  -7.24  -5.25  -620.611567    2      1      
iter:  19  23:44:19  -7.43  -5.35  -620.611614    2      1      

Converged after 19 iterations.

Dipole moment: (-53.283700, -47.097744, 0.862652) |e|*Ang

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

Kinetic:       +659.772928
Potential:     -820.477157
External:        +0.000000
XC:            -491.869078
Entropy (-ST):   -0.336820
Local:          +32.130104
--------------------------
Free energy:   -620.780024
Extrapolated:  -620.611614

Fermi level: -5.93958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.13539    0.19474
  0   298     -6.04816    0.16613
  0   299     -5.84132    0.06053
  0   300     -5.25443    0.00023

  1   297     -6.19189    0.41144
  1   298     -6.10121    0.37079
  1   299     -5.83644    0.11681
  1   300     -5.25353    0.00047



Forces in eV/Ang:
  0 O    -0.00000    0.00033    1.97852
  1 Ti   -0.00000    0.00055   -3.05901
  2 Ti    0.00000   -0.00120    3.27904
  3 O    -2.36354   -0.00015   -1.02571
  4 O     2.36354   -0.00015   -1.02571
  5 O     0.00000   -0.00623    0.74602
  6 O    -0.00000    0.00458   -1.92222
  7 Ti    0.00000   -0.00305    2.35978
  8 Ti   -0.00000    0.09075   -0.55598
  9 O    -0.71065    0.00988   -0.05401
 10 O     0.71065    0.00988   -0.05401
 11 O    -0.00000    0.02226   -1.13302
 12 O     0.00000   -0.05497    0.43211
 13 Ti    0.00000   -0.00150   -0.74929
 14 Ti    0.00000   -0.06579   -0.81647
 15 O     0.01662    0.01571    0.14574
 16 O    -0.01662    0.01571    0.14574
 17 O    -0.00000    0.05960    1.16457
 18 O    -0.00000    0.14288    1.02195
 19 Ti    0.00000   -0.09656   -0.91457
 20 Ti    0.00000   -1.28065   -1.84900
 21 O    -0.30357    0.11199    0.29757
 22 O     0.30357    0.11199    0.29757
 23 O    -0.00000    0.35176    0.31028
 24 O    -0.00000    0.00092    1.97596
 25 Ti    0.00000   -0.00019   -3.04580
 26 Ti    0.00000   -0.00003    3.27624
 27 O    -2.36314    0.00083   -1.02527
 28 O     2.36314    0.00083   -1.02527
 29 O    -0.00000    0.00545    0.73417
 30 O    -0.00000    0.00278   -1.91881
 31 Ti   -0.00000    0.00539    2.37052
 32 Ti    0.00000   -0.03621   -0.57059
 33 O    -0.74640    0.00653   -0.03024
 34 O     0.74640    0.00653   -0.03024
 35 O    -0.00000    0.02590   -1.11696
 36 O     0.00000   -0.01253    0.48697
 37 Ti   -0.00000    0.16684   -0.71517
 38 Ti   -0.00000    0.04049   -0.85410
 39 O    -0.00006   -0.01531    0.13321
 40 O     0.00006   -0.01531    0.13321
 41 O     0.00000   -0.02931    0.65582
 42 O     0.00000   -0.05875    1.10306
 43 Ti    0.00000   -0.40717   -1.15349
 44 Ti    0.00000   -0.46769   -1.93682
 45 O    -0.73283    1.25364    0.70492
 46 O     0.73283    1.25364    0.70492
 47 O     0.00000   -0.02763    0.68973
 48 O    -0.00000    0.00029    1.97908
 49 Ti    0.00000   -0.00195   -3.04866
 50 Ti   -0.00000    0.00182    3.27823
 51 O    -2.36313   -0.00056   -1.02516
 52 O     2.36313   -0.00056   -1.02516
 53 O    -0.00000    0.01412    0.74910
 54 O     0.00000   -0.00129   -1.92147
 55 Ti   -0.00000    0.00237    2.37320
 56 Ti    0.00000   -0.05345   -0.61728
 57 O    -0.74930    0.02435   -0.02168
 58 O     0.74930    0.02435   -0.02168
 59 O    -0.00000    0.04269   -1.15621
 60 O    -0.00000    0.07335    0.41829
 61 Ti    0.00000   -0.11809   -0.70323
 62 Ti   -0.00000    0.03846   -0.82812
 63 O     0.00564    0.01042    0.13667
 64 O    -0.00564    0.01042    0.13667
 65 O     0.00000   -0.02804    1.15817
 66 O     0.00000   -0.15775    1.01345
 67 Ti   -0.00000    0.60119   -1.05834
 68 Ti   -0.00000    1.15515   -1.34671
 69 O    -0.86994   -1.43163    0.95779
 70 O     0.86994   -1.43163    0.95779
 71 O     0.00000   -0.31250    0.15672
 72 O    -0.00000    0.38625   -0.27868
 73 N    -0.00000    0.01821   -0.02373
 74 O    -0.00000    0.16408    0.14077
 75 N    -0.00000    0.02332   -0.17431

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.655981   25.628839    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.722929   24.482570    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.340183   25.047808    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.749458   24.013552    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:07:19  -2.71   +inf  -620.591131    4      1      
iter:   2  00:09:09  -3.18  -2.94  -620.764739    3      1      
iter:   3  00:10:57  -3.85  -2.89  -620.636441    3      1      
iter:   4  00:12:47  -3.79  -3.46  -620.595549    3      1      
iter:   5  00:14:37  -4.53  -3.25  -620.615829    2      1      
iter:   6  00:16:27  -4.56  -3.84  -620.630364    3      1      
iter:   7  00:18:17  -4.74  -3.67  -620.623468    2      1      
iter:   8  00:20:08  -5.01  -3.96  -620.618881    2      1      
iter:   9  00:21:59  -5.35  -4.32  -620.617865    2      1      
iter:  10  00:23:50  -5.70  -4.36  -620.618510    2      1      
iter:  11  00:25:40  -6.06  -4.53  -620.619075    2      1      
iter:  12  00:27:31  -6.52  -4.74  -620.619102    2      1      
iter:  13  00:29:22  -6.71  -4.79  -620.618895    2      1      
iter:  14  00:31:12  -6.92  -5.06  -620.618973    2      1      
iter:  15  00:33:04  -7.25  -5.11  -620.618841    2      1      
iter:  16  00:34:54  -7.39  -5.25  -620.619015    2      1      
iter:  17  00:36:44  -7.87  -5.36  -620.618884    2      1      

Converged after 17 iterations.

Dipole moment: (-53.283641, -47.089762, 0.837051) |e|*Ang

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

Kinetic:       +659.318464
Potential:     -820.104481
External:        +0.000000
XC:            -491.792170
Entropy (-ST):   -0.337534
Local:          +32.128070
--------------------------
Free energy:   -620.787651
Extrapolated:  -620.618884

Fermi level: -5.96368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.15893    0.19460
  0   298     -6.07062    0.16544
  0   299     -5.86650    0.06100
  0   300     -5.25865    0.00019

  1   297     -6.21550    0.41129
  1   298     -6.12400    0.36998
  1   299     -5.86170    0.11781
  1   300     -5.25768    0.00038



Forces in eV/Ang:
  0 O    -0.00000    0.00032    1.97835
  1 Ti   -0.00000    0.00054   -3.05805
  2 Ti    0.00000   -0.00119    3.27853
  3 O    -2.36330   -0.00015   -1.02578
  4 O     2.36330   -0.00015   -1.02578
  5 O     0.00000   -0.00622    0.74529
  6 O    -0.00000    0.00457   -1.92268
  7 Ti    0.00000   -0.00300    2.36041
  8 Ti   -0.00000    0.09080   -0.55221
  9 O    -0.71013    0.00989   -0.05451
 10 O     0.71013    0.00989   -0.05451
 11 O    -0.00000    0.02226   -1.13461
 12 O     0.00000   -0.05417    0.42811
 13 Ti    0.00000   -0.00218   -0.74306
 14 Ti    0.00000   -0.06591   -0.80873
 15 O     0.01735    0.01593    0.14370
 16 O    -0.01735    0.01593    0.14370
 17 O    -0.00000    0.06042    1.15809
 18 O    -0.00000    0.14306    1.01439
 19 Ti    0.00000   -0.09851   -0.90536
 20 Ti    0.00000   -1.28280   -1.83917
 21 O    -0.30434    0.11239    0.29529
 22 O     0.30434    0.11239    0.29529
 23 O    -0.00000    0.35210    0.30579
 24 O    -0.00000    0.00093    1.97578
 25 Ti    0.00000   -0.00019   -3.04481
 26 Ti    0.00000   -0.00003    3.27575
 27 O    -2.36290    0.00083   -1.02533
 28 O     2.36290    0.00083   -1.02533
 29 O    -0.00000    0.00544    0.73339
 30 O    -0.00000    0.00278   -1.91928
 31 Ti   -0.00000    0.00547    2.37124
 32 Ti    0.00000   -0.03620   -0.56672
 33 O    -0.74589    0.00652   -0.03074
 34 O     0.74589    0.00652   -0.03074
 35 O    -0.00000    0.02587   -1.11861
 36 O     0.00000   -0.01269    0.48305
 37 Ti   -0.00000    0.16476   -0.71121
 38 Ti   -0.00000    0.04064   -0.84600
 39 O     0.00067   -0.01516    0.13128
 40 O    -0.00067   -0.01516    0.13128
 41 O     0.00000   -0.02966    0.65437
 42 O     0.00000   -0.05904    1.09522
 43 Ti    0.00000   -0.40416   -1.14338
 44 Ti    0.00000   -0.48103   -1.93913
 45 O    -0.73348    1.25308    0.69762
 46 O     0.73348    1.25308    0.69762
 47 O     0.00000   -0.02912    0.68092
 48 O    -0.00000    0.00030    1.97889
 49 Ti    0.00000   -0.00195   -3.04767
 50 Ti   -0.00000    0.00182    3.27771
 51 O    -2.36289   -0.00056   -1.02522
 52 O     2.36289   -0.00056   -1.02522
 53 O    -0.00000    0.01412    0.74833
 54 O     0.00000   -0.00128   -1.92192
 55 Ti   -0.00000    0.00224    2.37390
 56 Ti    0.00000   -0.05346   -0.61345
 57 O    -0.74879    0.02434   -0.02219
 58 O     0.74879    0.02434   -0.02219
 59 O    -0.00000    0.04265   -1.15780
 60 O    -0.00000    0.07282    0.41418
 61 Ti    0.00000   -0.11565   -0.69783
 62 Ti   -0.00000    0.03823   -0.81944
 63 O     0.00637    0.01014    0.13472
 64 O    -0.00637    0.01014    0.13472
 65 O     0.00000   -0.02812    1.15068
 66 O     0.00000   -0.15712    1.00540
 67 Ti   -0.00000    0.60014   -1.04845
 68 Ti   -0.00000    1.15403   -1.33839
 69 O    -0.86924   -1.42963    0.95511
 70 O     0.86924   -1.42963    0.95511
 71 O     0.00000   -0.31098    0.15079
 72 O    -0.00000    0.30446   -0.33989
 73 N    -0.00000    0.04093    0.03444
 74 O     0.00000   -0.05572   -0.19912
 75 N    -0.00000    0.31567    0.18524

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.690143   25.630254    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.739053   24.480703    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.349965   25.039060    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.748133   24.011866    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:07:51  -2.42   +inf  -620.633417    3      1      
iter:   2  01:09:32  -3.23  -3.61  -620.622933    3      1      
iter:   3  01:11:12  -3.66  -3.73  -620.639550    3      1      
iter:   4  01:12:48  -3.99  -3.61  -620.628872    2      1      
iter:   5  01:14:28  -4.15  -3.95  -620.625640    2      1      
iter:   6  01:16:16  -4.27  -4.00  -620.626820    3      1      
iter:   7  01:18:02  -4.73  -4.18  -620.628087    2      1      
iter:   8  01:19:50  -5.08  -4.53  -620.628140    2      1      
iter:   9  01:21:40  -5.52  -4.56  -620.627516    2      1      
iter:  10  01:23:29  -5.78  -4.61  -620.628561    2      1      
iter:  11  01:25:17  -6.22  -4.71  -620.627717    2      1      
iter:  12  01:27:05  -6.46  -4.80  -620.628322    2      1      
iter:  13  01:28:54  -6.75  -5.00  -620.628007    2      1      
iter:  14  01:30:41  -7.15  -5.33  -620.627967    2      1      
iter:  15  01:32:29  -7.35  -5.39  -620.628021    2      1      
iter:  16  01:34:16  -7.59  -5.67  -620.628067    2      1      

Converged after 16 iterations.

Dipole moment: (-53.283624, -47.068004, 0.820228) |e|*Ang

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

Kinetic:       +659.297459
Potential:     -820.071970
External:        +0.000000
XC:            -491.816669
Entropy (-ST):   -0.336929
Local:          +32.131578
--------------------------
Free energy:   -620.796531
Extrapolated:  -620.628067

Fermi level: -5.97925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.17443    0.19459
  0   298     -6.08559    0.16519
  0   299     -5.88217    0.06105
  0   300     -5.25746    0.00016

  1   297     -6.23105    0.41128
  1   298     -6.13914    0.36972
  1   299     -5.87743    0.11795
  1   300     -5.25636    0.00032



Forces in eV/Ang:
  0 O    -0.00000    0.00032    1.97865
  1 Ti   -0.00000    0.00054   -3.05810
  2 Ti    0.00000   -0.00119    3.27826
  3 O    -2.36312   -0.00015   -1.02551
  4 O     2.36312   -0.00015   -1.02551
  5 O     0.00000   -0.00622    0.74523
  6 O    -0.00000    0.00456   -1.92286
  7 Ti    0.00000   -0.00301    2.36041
  8 Ti   -0.00000    0.09082   -0.55106
  9 O    -0.70993    0.00989   -0.05457
 10 O     0.70993    0.00989   -0.05457
 11 O    -0.00000    0.02225   -1.13552
 12 O     0.00000   -0.05374    0.42651
 13 Ti    0.00000   -0.00262   -0.74067
 14 Ti    0.00000   -0.06618   -0.80516
 15 O     0.01753    0.01602    0.14324
 16 O    -0.01753    0.01602    0.14324
 17 O    -0.00000    0.06118    1.15614
 18 O    -0.00000    0.14374    1.01061
 19 Ti    0.00000   -0.09869   -0.89939
 20 Ti    0.00000   -1.28783   -1.83527
 21 O    -0.30520    0.11259    0.29330
 22 O     0.30520    0.11259    0.29330
 23 O    -0.00000    0.35428    0.30135
 24 O    -0.00000    0.00092    1.97609
 25 Ti    0.00000   -0.00019   -3.04487
 26 Ti    0.00000   -0.00003    3.27549
 27 O    -2.36272    0.00083   -1.02506
 28 O     2.36272    0.00083   -1.02506
 29 O    -0.00000    0.00543    0.73335
 30 O    -0.00000    0.00278   -1.91946
 31 Ti   -0.00000    0.00550    2.37124
 32 Ti    0.00000   -0.03619   -0.56560
 33 O    -0.74571    0.00653   -0.03078
 34 O     0.74571    0.00653   -0.03078
 35 O    -0.00000    0.02586   -1.11954
 36 O     0.00000   -0.01277    0.48158
 37 Ti   -0.00000    0.16339   -0.71045
 38 Ti   -0.00000    0.04066   -0.84269
 39 O     0.00095   -0.01506    0.13094
 40 O    -0.00095   -0.01506    0.13094
 41 O     0.00000   -0.02995    0.65444
 42 O     0.00000   -0.05924    1.09162
 43 Ti    0.00000   -0.40670   -1.13974
 44 Ti    0.00000   -0.48645   -1.95126
 45 O    -0.73486    1.25558    0.69633
 46 O     0.73486    1.25558    0.69633
 47 O     0.00000   -0.02956    0.68065
 48 O    -0.00000    0.00030    1.97919
 49 Ti    0.00000   -0.00195   -3.04772
 50 Ti   -0.00000    0.00182    3.27744
 51 O    -2.36271   -0.00055   -1.02496
 52 O     2.36271   -0.00055   -1.02496
 53 O    -0.00000    0.01412    0.74826
 54 O     0.00000   -0.00128   -1.92210
 55 Ti   -0.00000    0.00222    2.37390
 56 Ti    0.00000   -0.05349   -0.61225
 57 O    -0.74860    0.02433   -0.02224
 58 O     0.74860    0.02433   -0.02224
 59 O    -0.00000    0.04264   -1.15870
 60 O    -0.00000    0.07250    0.41244
 61 Ti    0.00000   -0.11396   -0.69618
 62 Ti   -0.00000    0.03839   -0.81563
 63 O     0.00664    0.01001    0.13432
 64 O    -0.00664    0.01001    0.13432
 65 O     0.00000   -0.02839    1.14756
 66 O     0.00000   -0.15738    1.00146
 67 Ti   -0.00000    0.60287   -1.04416
 68 Ti   -0.00000    1.15672   -1.33406
 69 O    -0.86948   -1.43088    0.95554
 70 O     0.86948   -1.43088    0.95554
 71 O     0.00000   -0.31244    0.14739
 72 O    -0.00000    0.25906   -0.51963
 73 N    -0.00000    0.04677    0.28970
 74 O     0.00000   -0.09447   -0.13773
 75 N    -0.00000    0.38726    0.05824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.721522   25.637034    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.752573   24.486141    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.358919   25.036703    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.749620   24.011824    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:18:17  -2.48   +inf  -620.612919    3      1      
iter:   2  02:20:06  -3.25  -3.27  -620.687134    3      1      
iter:   3  02:21:56  -3.74  -3.16  -620.636888    2      1      
iter:   4  02:23:45  -3.92  -3.83  -620.628224    3      1      
iter:   5  02:25:34  -4.14  -3.78  -620.649746    2      1      
iter:   6  02:27:24  -4.52  -3.59  -620.640613    2      1      
iter:   7  02:29:12  -4.85  -3.86  -620.636260    2      1      
iter:   8  02:31:01  -4.95  -4.15  -620.632778    2      1      
iter:   9  02:32:50  -5.39  -4.36  -620.634215    2      1      
iter:  10  02:34:39  -5.84  -4.61  -620.633745    2      1      
iter:  11  02:36:28  -6.13  -4.73  -620.634635    2      1      
iter:  12  02:38:17  -6.55  -4.67  -620.634252    2      1      
iter:  13  02:40:06  -6.87  -4.93  -620.634158    2      1      
iter:  14  02:41:54  -7.13  -5.10  -620.633987    2      1      
iter:  15  02:43:44  -7.56  -5.26  -620.634136    2      1      

Converged after 15 iterations.

Dipole moment: (-53.283588, -47.055596, 0.808261) |e|*Ang

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

Kinetic:       +659.143140
Potential:     -819.948084
External:        +0.000000
XC:            -491.796767
Entropy (-ST):   -0.336895
Local:          +32.136021
--------------------------
Free energy:   -620.802583
Extrapolated:  -620.634136

Fermi level: -5.99051

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.18551    0.19454
  0   298     -6.09613    0.16488
  0   299     -5.89366    0.06115
  0   300     -5.25598    0.00014

  1   297     -6.24217    0.41124
  1   298     -6.14986    0.36938
  1   299     -5.88895    0.11817
  1   300     -5.25482    0.00028



Forces in eV/Ang:
  0 O    -0.00000    0.00032    1.97883
  1 Ti   -0.00000    0.00053   -3.05756
  2 Ti    0.00000   -0.00119    3.27778
  3 O    -2.36305   -0.00015   -1.02551
  4 O     2.36305   -0.00015   -1.02551
  5 O     0.00000   -0.00622    0.74505
  6 O    -0.00000    0.00456   -1.92289
  7 Ti    0.00000   -0.00299    2.36127
  8 Ti   -0.00000    0.09085   -0.54892
  9 O    -0.70966    0.00990   -0.05456
 10 O     0.70966    0.00990   -0.05456
 11 O    -0.00000    0.02225   -1.13611
 12 O     0.00000   -0.05336    0.42520
 13 Ti    0.00000   -0.00295   -0.73767
 14 Ti    0.00000   -0.06637   -0.80092
 15 O     0.01786    0.01609    0.14264
 16 O    -0.01786    0.01609    0.14264
 17 O    -0.00000    0.06152    1.15411
 18 O    -0.00000    0.14381    1.00735
 19 Ti    0.00000   -0.09890   -0.89456
 20 Ti    0.00000   -1.28900   -1.83291
 21 O    -0.30584    0.11352    0.29161
 22 O     0.30584    0.11352    0.29161
 23 O    -0.00000    0.35587    0.29745
 24 O    -0.00000    0.00092    1.97627
 25 Ti    0.00000   -0.00019   -3.04433
 26 Ti    0.00000   -0.00004    3.27500
 27 O    -2.36265    0.00083   -1.02507
 28 O     2.36265    0.00083   -1.02507
 29 O    -0.00000    0.00543    0.73317
 30 O    -0.00000    0.00278   -1.91949
 31 Ti   -0.00000    0.00551    2.37213
 32 Ti    0.00000   -0.03618   -0.56347
 33 O    -0.74546    0.00653   -0.03076
 34 O     0.74546    0.00653   -0.03076
 35 O    -0.00000    0.02585   -1.12016
 36 O     0.00000   -0.01289    0.48036
 37 Ti   -0.00000    0.16250   -0.70857
 38 Ti   -0.00000    0.04074   -0.83855
 39 O     0.00140   -0.01497    0.13038
 40 O    -0.00140   -0.01497    0.13038
 41 O     0.00000   -0.03007    0.65459
 42 O     0.00000   -0.05933    1.08839
 43 Ti    0.00000   -0.40677   -1.13401
 44 Ti    0.00000   -0.48931   -1.94516
 45 O    -0.73701    1.25605    0.69682
 46 O     0.73701    1.25605    0.69682
 47 O     0.00000   -0.03043    0.67728
 48 O    -0.00000    0.00030    1.97937
 49 Ti    0.00000   -0.00194   -3.04717
 50 Ti   -0.00000    0.00182    3.27696
 51 O    -2.36264   -0.00055   -1.02496
 52 O     2.36264   -0.00055   -1.02496
 53 O    -0.00000    0.01413    0.74806
 54 O     0.00000   -0.00127   -1.92213
 55 Ti   -0.00000    0.00219    2.37479
 56 Ti    0.00000   -0.05350   -0.61007
 57 O    -0.74834    0.02433   -0.02222
 58 O     0.74834    0.02433   -0.02222
 59 O    -0.00000    0.04262   -1.15932
 60 O    -0.00000    0.07226    0.41098
 61 Ti    0.00000   -0.11281   -0.69358
 62 Ti   -0.00000    0.03843   -0.81117
 63 O     0.00702    0.00988    0.13376
 64 O    -0.00702    0.00988    0.13376
 65 O     0.00000   -0.02856    1.14466
 66 O     0.00000   -0.15716    0.99807
 67 Ti   -0.00000    0.60311   -1.03938
 68 Ti   -0.00000    1.15728   -1.33065
 69 O    -0.86981   -1.43138    0.95363
 70 O     0.86981   -1.43138    0.95363
 71 O     0.00000   -0.31303    0.14323
 72 O    -0.00000    0.16535   -0.49135
 73 N    -0.00000    0.11723    0.41992
 74 O     0.00000   -0.24480   -0.21735
 75 N    -0.00000    0.49188    0.10032

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.751770   25.646428    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.765188   24.495068    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.366035   25.035874    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.755279   24.012385    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:25:02  -2.47   +inf  -620.649670    3      1      
iter:   2  03:26:51  -3.32  -3.64  -620.631603    3      1      
iter:   3  03:28:40  -3.80  -3.61  -620.644406    3      1      
iter:   4  03:30:29  -3.92  -3.90  -620.641227    3      1      
iter:   5  03:32:18  -4.25  -4.11  -620.641799    2      1      
iter:   6  03:34:06  -4.61  -4.23  -620.641419    2      1      
iter:   7  03:35:54  -4.85  -4.31  -620.641081    3      1      
iter:   8  03:37:43  -5.22  -4.59  -620.641107    2      1      
iter:   9  03:39:34  -5.62  -4.67  -620.641161    2      1      
iter:  10  03:41:22  -6.08  -4.82  -620.641549    2      1      
iter:  11  03:43:11  -6.48  -4.85  -620.641159    2      1      
iter:  12  03:45:00  -6.93  -4.89  -620.641666    2      1      
iter:  13  03:46:49  -7.07  -4.92  -620.641418    2      1      
iter:  14  03:48:36  -7.21  -5.27  -620.641442    2      1      
iter:  15  03:50:25  -7.62  -5.41  -620.641420    2      1      

Converged after 15 iterations.

Dipole moment: (-53.283588, -47.045842, 0.805480) |e|*Ang

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

Kinetic:       +659.264542
Potential:     -820.048036
External:        +0.000000
XC:            -491.829176
Entropy (-ST):   -0.336832
Local:          +32.139666
--------------------------
Free energy:   -620.809836
Extrapolated:  -620.641420

Fermi level: -5.99303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.18795    0.19452
  0   298     -6.09825    0.16471
  0   299     -5.89618    0.06115
  0   300     -5.25172    0.00013

  1   297     -6.24462    0.41122
  1   298     -6.15208    0.36919
  1   299     -5.89146    0.11816
  1   300     -5.25054    0.00026



Forces in eV/Ang:
  0 O    -0.00000    0.00032    1.97873
  1 Ti   -0.00000    0.00053   -3.05794
  2 Ti    0.00000   -0.00119    3.27800
  3 O    -2.36274   -0.00015   -1.02552
  4 O     2.36274   -0.00015   -1.02552
  5 O     0.00000   -0.00622    0.74461
  6 O    -0.00000    0.00455   -1.92325
  7 Ti    0.00000   -0.00298    2.36089
  8 Ti   -0.00000    0.09083   -0.54868
  9 O    -0.70953    0.00990   -0.05488
 10 O     0.70953    0.00990   -0.05488
 11 O    -0.00000    0.02224   -1.13687
 12 O     0.00000   -0.05328    0.42393
 13 Ti    0.00000   -0.00314   -0.73655
 14 Ti    0.00000   -0.06628   -0.79901
 15 O     0.01809    0.01614    0.14202
 16 O    -0.01809    0.01614    0.14202
 17 O    -0.00000    0.06163    1.15301
 18 O    -0.00000    0.14398    1.00539
 19 Ti    0.00000   -0.09813   -0.89244
 20 Ti    0.00000   -1.28895   -1.83341
 21 O    -0.30664    0.11433    0.29138
 22 O     0.30664    0.11433    0.29138
 23 O    -0.00000    0.35625    0.29595
 24 O    -0.00000    0.00092    1.97616
 25 Ti    0.00000   -0.00017   -3.04471
 26 Ti    0.00000   -0.00004    3.27523
 27 O    -2.36234    0.00083   -1.02507
 28 O     2.36234    0.00083   -1.02507
 29 O    -0.00000    0.00543    0.73271
 30 O    -0.00000    0.00278   -1.91986
 31 Ti   -0.00000    0.00550    2.37175
 32 Ti    0.00000   -0.03620   -0.56320
 33 O    -0.74532    0.00652   -0.03110
 34 O     0.74532    0.00652   -0.03110
 35 O    -0.00000    0.02584   -1.12094
 36 O     0.00000   -0.01295    0.47900
 37 Ti   -0.00000    0.16261   -0.70766
 38 Ti   -0.00000    0.04052   -0.83684
 39 O     0.00159   -0.01497    0.12990
 40 O    -0.00159   -0.01497    0.12990
 41 O     0.00000   -0.03022    0.65381
 42 O     0.00000   -0.05950    1.08633
 43 Ti    0.00000   -0.40803   -1.13312
 44 Ti    0.00000   -0.48262   -1.94460
 45 O    -0.73787    1.25550    0.69810
 46 O     0.73787    1.25550    0.69810
 47 O     0.00000   -0.03047    0.67700
 48 O    -0.00000    0.00030    1.97927
 49 Ti    0.00000   -0.00195   -3.04755
 50 Ti   -0.00000    0.00182    3.27718
 51 O    -2.36233   -0.00055   -1.02496
 52 O     2.36233   -0.00055   -1.02496
 53 O    -0.00000    0.01413    0.74762
 54 O     0.00000   -0.00127   -1.92249
 55 Ti   -0.00000    0.00219    2.37436
 56 Ti    0.00000   -0.05347   -0.60985
 57 O    -0.74820    0.02433   -0.02257
 58 O     0.74820    0.02433   -0.02257
 59 O    -0.00000    0.04262   -1.16005
 60 O    -0.00000    0.07227    0.40960
 61 Ti    0.00000   -0.11271   -0.69255
 62 Ti   -0.00000    0.03850   -0.80962
 63 O     0.00723    0.00986    0.13319
 64 O    -0.00723    0.00986    0.13319
 65 O     0.00000   -0.02870    1.14297
 66 O     0.00000   -0.15712    0.99591
 67 Ti   -0.00000    0.60353   -1.03812
 68 Ti   -0.00000    1.15712   -1.32823
 69 O    -0.87014   -1.43118    0.95248
 70 O     0.87014   -1.43118    0.95248
 71 O     0.00000   -0.31344    0.14228
 72 O    -0.00000    0.09852   -0.52062
 73 N    -0.00000    0.20787    0.39861
 74 O     0.00000   -0.21769   -0.17837
 75 N    -0.00000    0.46853    0.00654

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.782713   25.652987    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.781052   24.502102    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.373998   25.032387    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.760819   24.009835    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:26:08  -2.47   +inf  -620.670297    3      1      
iter:   2  04:27:49  -3.32  -3.41  -620.628130    3      1      
iter:   3  04:29:29  -3.84  -3.30  -620.650902    3      1      
iter:   4  04:31:09  -4.05  -3.94  -620.645896    3      1      
iter:   5  04:32:51  -4.19  -3.95  -620.650483    3      1      
iter:   6  04:34:31  -4.66  -4.12  -620.648722    2      1      
iter:   7  04:36:13  -4.87  -4.34  -620.647604    2      1      
iter:   8  04:37:53  -5.27  -4.41  -620.648539    2      1      
iter:   9  04:39:33  -5.65  -4.71  -620.648707    2      1      
iter:  10  04:41:14  -6.07  -4.81  -620.648903    2      1      
iter:  11  04:42:54  -6.52  -4.89  -620.648452    2      1      
iter:  12  04:44:36  -6.72  -4.97  -620.648871    2      1      
iter:  13  04:46:16  -7.18  -5.13  -620.648754    2      1      
iter:  14  04:47:57  -7.31  -5.20  -620.648846    2      1      
iter:  15  04:49:36  -7.57  -5.39  -620.648719    2      1      

Converged after 15 iterations.

Dipole moment: (-53.283552, -47.037277, 0.799934) |e|*Ang

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

Kinetic:       +659.451270
Potential:     -820.190475
External:        +0.000000
XC:            -491.881629
Entropy (-ST):   -0.337236
Local:          +32.140733
--------------------------
Free energy:   -620.817336
Extrapolated:  -620.648719

Fermi level: -5.99837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.19304    0.19446
  0   298     -6.10271    0.16434
  0   299     -5.90185    0.06130
  0   300     -5.24599    0.00012

  1   297     -6.24974    0.41115
  1   298     -6.15674    0.36877
  1   299     -5.89713    0.11845
  1   300     -5.24481    0.00024



Forces in eV/Ang:
  0 O    -0.00000    0.00031    1.97834
  1 Ti   -0.00000    0.00052   -3.05781
  2 Ti    0.00000   -0.00119    3.27800
  3 O    -2.36248   -0.00015   -1.02563
  4 O     2.36248   -0.00015   -1.02563
  5 O     0.00000   -0.00622    0.74408
  6 O    -0.00000    0.00454   -1.92361
  7 Ti    0.00000   -0.00300    2.36093
  8 Ti   -0.00000    0.09087   -0.54692
  9 O    -0.70922    0.00989   -0.05516
 10 O     0.70922    0.00989   -0.05516
 11 O    -0.00000    0.02222   -1.13793
 12 O     0.00000   -0.05296    0.42171
 13 Ti    0.00000   -0.00353   -0.73354
 14 Ti    0.00000   -0.06624   -0.79498
 15 O     0.01832    0.01618    0.14120
 16 O    -0.01832    0.01618    0.14120
 17 O    -0.00000    0.06184    1.15003
 18 O    -0.00000    0.14404    1.00158
 19 Ti    0.00000   -0.09834   -0.88803
 20 Ti    0.00000   -1.28857   -1.83179
 21 O    -0.30707    0.11500    0.29107
 22 O     0.30707    0.11500    0.29107
 23 O    -0.00000    0.35667    0.29450
 24 O    -0.00000    0.00092    1.97577
 25 Ti    0.00000   -0.00016   -3.04456
 26 Ti    0.00000   -0.00003    3.27524
 27 O    -2.36208    0.00082   -1.02518
 28 O     2.36208    0.00082   -1.02518
 29 O    -0.00000    0.00544    0.73214
 30 O    -0.00000    0.00279   -1.92023
 31 Ti   -0.00000    0.00557    2.37184
 32 Ti    0.00000   -0.03617   -0.56125
 33 O    -0.74502    0.00651   -0.03136
 34 O     0.74502    0.00651   -0.03136
 35 O    -0.00000    0.02584   -1.12199
 36 O     0.00000   -0.01302    0.47654
 37 Ti   -0.00000    0.16246   -0.70508
 38 Ti   -0.00000    0.04056   -0.83278
 39 O     0.00178   -0.01487    0.12919
 40 O    -0.00178   -0.01487    0.12919
 41 O     0.00000   -0.03038    0.65173
 42 O     0.00000   -0.05961    1.08253
 43 Ti    0.00000   -0.40785   -1.12959
 44 Ti    0.00000   -0.47684   -1.95154
 45 O    -0.73783    1.25327    0.69748
 46 O     0.73783    1.25327    0.69748
 47 O     0.00000   -0.03096    0.67525
 48 O    -0.00000    0.00031    1.97888
 49 Ti    0.00000   -0.00196   -3.04738
 50 Ti   -0.00000    0.00181    3.27719
 51 O    -2.36207   -0.00055   -1.02507
 52 O     2.36207   -0.00055   -1.02507
 53 O    -0.00000    0.01414    0.74708
 54 O     0.00000   -0.00127   -1.92286
 55 Ti   -0.00000    0.00215    2.37447
 56 Ti    0.00000   -0.05354   -0.60805
 57 O    -0.74790    0.02435   -0.02282
 58 O     0.74790    0.02435   -0.02282
 59 O    -0.00000    0.04260   -1.16106
 60 O    -0.00000    0.07205    0.40731
 61 Ti    0.00000   -0.11219   -0.68967
 62 Ti   -0.00000    0.03832   -0.80543
 63 O     0.00742    0.00978    0.13241
 64 O    -0.00742    0.00978    0.13241
 65 O     0.00000   -0.02877    1.13930
 66 O     0.00000   -0.15689    0.99201
 67 Ti   -0.00000    0.60350   -1.03437
 68 Ti   -0.00000    1.15551   -1.32372
 69 O    -0.86937   -1.42925    0.95066
 70 O     0.86937   -1.42925    0.95066
 71 O     0.00000   -0.31330    0.14049
 72 O    -0.00000    0.05125   -0.42901
 73 N    -0.00000    0.19826    0.33601
 74 O     0.00000   -0.19636   -0.19457
 75 N    -0.00000    0.50493   -0.01146

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.812309   25.663318    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.794885   24.513078    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.381708   25.032181    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.771628   24.009000    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:33:01  -2.45   +inf  -620.697104    3      1      
iter:   2  05:34:35  -3.26  -3.23  -620.628221    3      1      
iter:   3  05:36:08  -3.77  -3.09  -620.662964    3      1      
iter:   4  05:37:42  -4.00  -3.76  -620.651643    3      1      
iter:   5  05:39:16  -4.09  -3.82  -620.657971    3      1      
iter:   6  05:40:50  -4.71  -4.10  -620.655935    2      1      
iter:   7  05:42:24  -4.95  -4.25  -620.656113    2      1      
iter:   8  05:43:58  -5.06  -4.45  -620.656234    3      1      
iter:   9  05:45:30  -5.60  -4.59  -620.656320    2      1      
iter:  10  05:47:03  -6.01  -4.68  -620.656318    2      1      
iter:  11  05:48:36  -6.32  -4.85  -620.656856    2      1      
iter:  12  05:50:09  -6.75  -4.78  -620.656447    2      1      
iter:  13  05:51:43  -7.03  -4.92  -620.656486    2      1      
iter:  14  05:53:16  -6.96  -4.96  -620.656301    2      1      
iter:  15  05:54:47  -7.46  -5.34  -620.656289    2      1      

Converged after 15 iterations.

Dipole moment: (-53.283534, -47.031117, 0.801596) |e|*Ang

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

Kinetic:       +659.688144
Potential:     -820.380187
External:        +0.000000
XC:            -491.937023
Entropy (-ST):   -0.337420
Local:          +32.141487
--------------------------
Free energy:   -620.824999
Extrapolated:  -620.656289

Fermi level: -5.99678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.19143    0.19446
  0   298     -6.10054    0.16409
  0   299     -5.90024    0.06129
  0   300     -5.24141    0.00012

  1   297     -6.24816    0.41116
  1   298     -6.15475    0.36851
  1   299     -5.89546    0.11838
  1   300     -5.24027    0.00023



Forces in eV/Ang:
  0 O    -0.00000    0.00031    1.97825
  1 Ti   -0.00000    0.00053   -3.05750
  2 Ti    0.00000   -0.00118    3.27841
  3 O    -2.36231   -0.00015   -1.02561
  4 O     2.36231   -0.00015   -1.02561
  5 O     0.00000   -0.00623    0.74369
  6 O    -0.00000    0.00453   -1.92402
  7 Ti    0.00000   -0.00295    2.36119
  8 Ti   -0.00000    0.09092   -0.54543
  9 O    -0.70897    0.00990   -0.05537
 10 O     0.70897    0.00990   -0.05537
 11 O    -0.00000    0.02220   -1.13873
 12 O     0.00000   -0.05288    0.42001
 13 Ti    0.00000   -0.00362   -0.73140
 14 Ti    0.00000   -0.06607   -0.79192
 15 O     0.01852    0.01623    0.14058
 16 O    -0.01852    0.01623    0.14058
 17 O    -0.00000    0.06165    1.14789
 18 O    -0.00000    0.14387    0.99925
 19 Ti    0.00000   -0.09757   -0.88606
 20 Ti    0.00000   -1.28606   -1.83220
 21 O    -0.30744    0.11597    0.29141
 22 O     0.30744    0.11597    0.29141
 23 O    -0.00000    0.35648    0.29367
 24 O    -0.00000    0.00092    1.97565
 25 Ti    0.00000   -0.00013   -3.04423
 26 Ti    0.00000   -0.00004    3.27565
 27 O    -2.36191    0.00082   -1.02517
 28 O     2.36191    0.00082   -1.02517
 29 O    -0.00000    0.00544    0.73170
 30 O    -0.00000    0.00279   -1.92065
 31 Ti   -0.00000    0.00556    2.37211
 32 Ti    0.00000   -0.03622   -0.55960
 33 O    -0.74478    0.00649   -0.03158
 34 O     0.74478    0.00649   -0.03158
 35 O    -0.00000    0.02583   -1.12287
 36 O     0.00000   -0.01313    0.47440
 37 Ti   -0.00000    0.16301   -0.70256
 38 Ti   -0.00000    0.04027   -0.82995
 39 O     0.00180   -0.01493    0.12865
 40 O    -0.00180   -0.01493    0.12865
 41 O     0.00000   -0.03038    0.64890
 42 O     0.00000   -0.05970    1.08002
 43 Ti    0.00000   -0.40864   -1.12845
 44 Ti    0.00000   -0.46190   -1.95727
 45 O    -0.73730    1.24996    0.69930
 46 O     0.73730    1.24996    0.69930
 47 O     0.00000   -0.03098    0.67519
 48 O    -0.00000    0.00031    1.97879
 49 Ti    0.00000   -0.00199   -3.04706
 50 Ti   -0.00000    0.00181    3.27759
 51 O    -2.36190   -0.00055   -1.02506
 52 O     2.36190   -0.00055   -1.02506
 53 O    -0.00000    0.01415    0.74669
 54 O     0.00000   -0.00126   -1.92326
 55 Ti   -0.00000    0.00211    2.37468
 56 Ti    0.00000   -0.05353   -0.60659
 57 O    -0.74764    0.02437   -0.02307
 58 O     0.74764    0.02437   -0.02307
 59 O    -0.00000    0.04260   -1.16188
 60 O    -0.00000    0.07209    0.40554
 61 Ti    0.00000   -0.11262   -0.68735
 62 Ti   -0.00000    0.03836   -0.80270
 63 O     0.00749    0.00983    0.13179
 64 O    -0.00749    0.00983    0.13179
 65 O     0.00000   -0.02876    1.13685
 66 O     0.00000   -0.15654    0.98952
 67 Ti   -0.00000    0.60333   -1.03295
 68 Ti   -0.00000    1.15319   -1.32073
 69 O    -0.86873   -1.42702    0.94851
 70 O     0.86873   -1.42702    0.94851
 71 O     0.00000   -0.31327    0.13998
 72 O    -0.00000    0.01320   -0.40660
 73 N    -0.00000    0.23989    0.30743
 74 O     0.00000   -0.16109   -0.14612
 75 N    -0.00000    0.45395   -0.06359

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.844113   25.670265    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.812061   24.521659    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.390920   25.028210    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.783266   24.004757    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:37:34  -2.40   +inf  -620.741382    3      1      
iter:   2  06:39:32  -3.15  -3.05  -620.634926    3      1      
iter:   3  06:41:28  -3.70  -2.92  -620.678882    3      1      
iter:   4  06:43:27  -4.14  -3.60  -620.663046    2      1      
iter:   5  06:45:26  -4.08  -3.80  -620.670321    3      1      
iter:   6  06:47:26  -4.48  -3.90  -620.663681    2      1      
iter:   7  06:49:28  -4.91  -4.03  -620.668905    2      1      
iter:   8  06:51:24  -4.91  -4.09  -620.664935    3      1      
iter:   9  06:53:24  -5.45  -4.39  -620.665748    2      1      
iter:  10  06:55:26  -5.85  -4.56  -620.665782    2      1      
iter:  11  06:57:25  -6.23  -4.64  -620.665849    2      1      
iter:  12  06:59:26  -6.50  -4.85  -620.665750    2      1      
iter:  13  07:01:25  -6.79  -4.86  -620.666110    2      1      
iter:  14  07:03:23  -7.38  -4.95  -620.665941    2      1      
iter:  15  07:05:22  -7.59  -5.06  -620.665964    2      1      

Converged after 15 iterations.

Dipole moment: (-53.283476, -47.025601, 0.802248) |e|*Ang

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

Kinetic:       +660.116728
Potential:     -820.715482
External:        +0.000000
XC:            -492.037471
Entropy (-ST):   -0.337678
Local:          +32.139100
--------------------------
Free energy:   -620.834803
Extrapolated:  -620.665964

Fermi level: -5.99608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.19080    0.19447
  0   298     -6.09892    0.16369
  0   299     -5.89958    0.06130
  0   300     -5.23391    0.00011

  1   297     -6.24758    0.41119
  1   298     -6.15342    0.36812
  1   299     -5.89475    0.11837
  1   300     -5.23284    0.00022



Forces in eV/Ang:
  0 O    -0.00000    0.00031    1.97832
  1 Ti   -0.00000    0.00053   -3.05686
  2 Ti    0.00000   -0.00117    3.27872
  3 O    -2.36222   -0.00015   -1.02552
  4 O     2.36222   -0.00015   -1.02552
  5 O     0.00000   -0.00623    0.74309
  6 O    -0.00000    0.00453   -1.92441
  7 Ti    0.00000   -0.00296    2.36157
  8 Ti   -0.00000    0.09095   -0.54300
  9 O    -0.70856    0.00989   -0.05584
 10 O     0.70856    0.00989   -0.05584
 11 O    -0.00000    0.02217   -1.14002
 12 O     0.00000   -0.05268    0.41686
 13 Ti    0.00000   -0.00395   -0.72764
 14 Ti    0.00000   -0.06600   -0.78756
 15 O     0.01873    0.01625    0.13943
 16 O    -0.01873    0.01625    0.13943
 17 O    -0.00000    0.06143    1.14352
 18 O    -0.00000    0.14354    0.99472
 19 Ti    0.00000   -0.09870   -0.88264
 20 Ti    0.00000   -1.28310   -1.83040
 21 O    -0.30742    0.11673    0.29183
 22 O     0.30742    0.11673    0.29183
 23 O    -0.00000    0.35650    0.29411
 24 O    -0.00000    0.00092    1.97575
 25 Ti    0.00000   -0.00009   -3.04354
 26 Ti    0.00000   -0.00003    3.27599
 27 O    -2.36182    0.00082   -1.02507
 28 O     2.36182    0.00082   -1.02507
 29 O    -0.00000    0.00544    0.73102
 30 O    -0.00000    0.00279   -1.92104
 31 Ti   -0.00000    0.00565    2.37252
 32 Ti    0.00000   -0.03617   -0.55681
 33 O    -0.74435    0.00647   -0.03207
 34 O     0.74435    0.00647   -0.03207
 35 O    -0.00000    0.02582   -1.12416
 36 O     0.00000   -0.01321    0.47066
 37 Ti   -0.00000    0.16367   -0.69861
 38 Ti   -0.00000    0.04053   -0.82532
 39 O     0.00176   -0.01488    0.12756
 40 O    -0.00176   -0.01488    0.12756
 41 O     0.00000   -0.03032    0.64429
 42 O     0.00000   -0.05955    1.07569
 43 Ti    0.00000   -0.40751   -1.12546
 44 Ti    0.00000   -0.44453   -1.98119
 45 O    -0.73545    1.24461    0.69988
 46 O     0.73545    1.24461    0.69988
 47 O     0.00000   -0.03149    0.67540
 48 O    -0.00000    0.00031    1.97887
 49 Ti    0.00000   -0.00203   -3.04636
 50 Ti   -0.00000    0.00179    3.27790
 51 O    -2.36181   -0.00055   -1.02496
 52 O     2.36181   -0.00055   -1.02496
 53 O    -0.00000    0.01415    0.74608
 54 O     0.00000   -0.00127   -1.92365
 55 Ti   -0.00000    0.00202    2.37513
 56 Ti    0.00000   -0.05360   -0.60411
 57 O    -0.74721    0.02441   -0.02354
 58 O     0.74721    0.02441   -0.02354
 59 O    -0.00000    0.04258   -1.16309
 60 O    -0.00000    0.07198    0.40237
 61 Ti    0.00000   -0.11293   -0.68315
 62 Ti   -0.00000    0.03790   -0.79780
 63 O     0.00747    0.00983    0.13076
 64 O    -0.00747    0.00983    0.13076
 65 O     0.00000   -0.02885    1.13227
 66 O     0.00000   -0.15612    0.98522
 67 Ti   -0.00000    0.60312   -1.02999
 68 Ti   -0.00000    1.14843   -1.31539
 69 O    -0.86700   -1.42276    0.94620
 70 O     0.86700   -1.42276    0.94620
 71 O     0.00000   -0.31295    0.13973
 72 O     0.00000   -0.04538   -0.26635
 73 N    -0.00000    0.28595    0.18513
 74 O     0.00000   -0.12271   -0.03846
 75 N    -0.00000    0.36689   -0.06693

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.877063   25.672601    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.833618   24.525986    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.401527   25.019003    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.795532   23.996379    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:59:25  -2.33   +inf  -620.797789    2      1      
iter:   2  08:01:30  -3.06  -2.92  -620.649142    3      1      
iter:   3  08:03:28  -3.65  -2.82  -620.700857    3      1      
iter:   4  08:05:25  -4.16  -3.41  -620.674866    3      1      
iter:   5  08:07:21  -4.25  -3.73  -620.691615    3      1      
iter:   6  08:09:18  -4.36  -3.55  -620.672371    2      1      
iter:   7  08:11:16  -4.67  -3.83  -620.681561    3      1      
iter:   8  08:13:16  -4.93  -3.91  -620.674898    3      1      
iter:   9  08:15:11  -5.21  -4.10  -620.677098    2      1      
iter:  10  08:17:09  -5.63  -4.47  -620.676931    2      1      
iter:  11  08:19:08  -6.13  -4.53  -620.676950    2      1      
iter:  12  08:21:07  -6.02  -4.61  -620.676517    2      1      
iter:  13  08:23:03  -6.35  -4.66  -620.676948    2      1      
iter:  14  08:25:00  -6.96  -4.87  -620.676906    2      1      
iter:  15  08:26:59  -6.73  -4.95  -620.676882    2      1      
iter:  16  08:28:53  -7.48  -5.12  -620.676780    2      1      

Converged after 16 iterations.

Dipole moment: (-53.283416, -47.020058, 0.801355) |e|*Ang

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

Kinetic:       +660.784508
Potential:     -821.235372
External:        +0.000000
XC:            -492.194758
Entropy (-ST):   -0.338747
Local:          +32.138216
--------------------------
Free energy:   -620.846153
Extrapolated:  -620.676780

Fermi level: -5.99719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.19156    0.19439
  0   298     -6.09856    0.16306
  0   299     -5.90127    0.06157
  0   300     -5.22438    0.00010

  1   297     -6.24843    0.41112
  1   298     -6.15337    0.36738
  1   299     -5.89638    0.11883
  1   300     -5.22337    0.00019



Forces in eV/Ang:
  0 O    -0.00000    0.00030    1.97814
  1 Ti   -0.00000    0.00052   -3.05572
  2 Ti    0.00000   -0.00115    3.27952
  3 O    -2.36165   -0.00015   -1.02558
  4 O     2.36165   -0.00015   -1.02558
  5 O     0.00000   -0.00625    0.74183
  6 O    -0.00000    0.00452   -1.92519
  7 Ti    0.00000   -0.00293    2.36136
  8 Ti   -0.00000    0.09110   -0.53988
  9 O    -0.70806    0.00989   -0.05634
 10 O     0.70806    0.00989   -0.05634
 11 O    -0.00000    0.02214   -1.14189
 12 O     0.00000   -0.05234    0.41292
 13 Ti    0.00000   -0.00439   -0.72169
 14 Ti    0.00000   -0.06592   -0.78009
 15 O     0.01897    0.01640    0.13829
 16 O    -0.01897    0.01640    0.13829
 17 O    -0.00000    0.06136    1.13766
 18 O    -0.00000    0.14326    0.98911
 19 Ti    0.00000   -0.09952   -0.87846
 20 Ti    0.00000   -1.27963   -1.82768
 21 O    -0.30679    0.11744    0.29161
 22 O     0.30679    0.11744    0.29161
 23 O    -0.00000    0.35625    0.29396
 24 O    -0.00000    0.00092    1.97555
 25 Ti    0.00000   -0.00005   -3.04233
 26 Ti    0.00000   -0.00003    3.27682
 27 O    -2.36127    0.00081   -1.02513
 28 O     2.36127    0.00081   -1.02513
 29 O    -0.00000    0.00545    0.72962
 30 O    -0.00000    0.00279   -1.92183
 31 Ti   -0.00000    0.00578    2.37240
 32 Ti    0.00000   -0.03617   -0.55321
 33 O    -0.74388    0.00642   -0.03255
 34 O     0.74388    0.00642   -0.03255
 35 O    -0.00000    0.02580   -1.12604
 36 O     0.00000   -0.01333    0.46583
 37 Ti   -0.00000    0.16442   -0.69239
 38 Ti   -0.00000    0.04047   -0.81792
 39 O     0.00167   -0.01490    0.12652
 40 O    -0.00167   -0.01490    0.12652
 41 O     0.00000   -0.03051    0.63784
 42 O     0.00000   -0.05976    1.06971
 43 Ti    0.00000   -0.40755   -1.12287
 44 Ti    0.00000   -0.42581   -2.01922
 45 O    -0.73158    1.23716    0.69685
 46 O     0.73158    1.23716    0.69685
 47 O     0.00000   -0.03219    0.67512
 48 O    -0.00000    0.00034    1.97868
 49 Ti    0.00000   -0.00206   -3.04516
 50 Ti   -0.00000    0.00177    3.27870
 51 O    -2.36125   -0.00054   -1.02502
 52 O     2.36125   -0.00054   -1.02502
 53 O    -0.00000    0.01418    0.74482
 54 O     0.00000   -0.00125   -1.92442
 55 Ti   -0.00000    0.00187    2.37499
 56 Ti    0.00000   -0.05373   -0.60100
 57 O    -0.74674    0.02446   -0.02402
 58 O     0.74674    0.02446   -0.02402
 59 O    -0.00000    0.04258   -1.16488
 60 O    -0.00000    0.07183    0.39839
 61 Ti    0.00000   -0.11327   -0.67680
 62 Ti   -0.00000    0.03772   -0.78988
 63 O     0.00746    0.00979    0.12964
 64 O    -0.00746    0.00979    0.12964
 65 O     0.00000   -0.02868    1.12592
 66 O     0.00000   -0.15535    0.97929
 67 Ti   -0.00000    0.60371   -1.02615
 68 Ti   -0.00000    1.14213   -1.30880
 69 O    -0.86342   -1.41579    0.94328
 70 O     0.86342   -1.41579    0.94328
 71 O     0.00000   -0.31196    0.13906
 72 O    -0.00000    0.07762   -0.13181
 73 N    -0.00000    0.20638    0.00443
 74 O    -0.00000    0.05721    0.05994
 75 N    -0.00000    0.33753   -0.14122

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.911824   25.674124    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.855355   24.529098    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.413847   25.008939    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.807999   23.987550    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:01:18  -2.29   +inf  -620.800023    2      1      
iter:   2  09:03:23  -3.04  -2.93  -620.658894    3      1      
iter:   3  09:05:24  -3.61  -2.83  -620.708722    3      1      
iter:   4  09:07:19  -4.12  -3.44  -620.685742    2      1      
iter:   5  09:09:13  -4.13  -3.75  -620.699656    3      1      
iter:   6  09:11:01  -4.32  -3.59  -620.682687    2      1      
iter:   7  09:12:50  -4.59  -3.82  -620.695144    3      1      
iter:   8  09:14:38  -4.79  -3.77  -620.684677    3      1      
iter:   9  09:16:28  -5.18  -4.08  -620.687228    3      1      
iter:  10  09:18:12  -5.57  -4.50  -620.687105    2      1      
iter:  11  09:19:57  -6.13  -4.54  -620.687191    2      1      
iter:  12  09:21:46  -5.93  -4.64  -620.686715    2      1      
iter:  13  09:23:30  -6.26  -4.63  -620.687077    2      1      
iter:  14  09:25:14  -6.90  -4.86  -620.687148    2      1      
iter:  15  09:27:03  -7.04  -4.97  -620.687111    2      1      
iter:  16  09:28:50  -7.37  -5.13  -620.686987    2      1      
iter:  17  09:30:37  -7.49  -5.29  -620.687129    2      1      

Converged after 17 iterations.

Dipole moment: (-53.283291, -47.013385, 0.796978) |e|*Ang

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

Kinetic:       +661.363246
Potential:     -821.693476
External:        +0.000000
XC:            -492.329358
Entropy (-ST):   -0.339420
Local:          +32.142168
--------------------------
Free energy:   -620.856840
Extrapolated:  -620.687129

Fermi level: -6.00124

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.19561    0.19439
  0   298     -6.10108    0.16239
  0   299     -5.90569    0.06173
  0   300     -5.21711    0.00009

  1   297     -6.25256    0.41114
  1   298     -6.15634    0.36669
  1   299     -5.90076    0.11911
  1   300     -5.21616    0.00017



Forces in eV/Ang:
  0 O    -0.00000    0.00030    1.97796
  1 Ti   -0.00000    0.00052   -3.05536
  2 Ti    0.00000   -0.00118    3.27921
  3 O    -2.36178   -0.00015   -1.02577
  4 O     2.36178   -0.00015   -1.02577
  5 O     0.00000   -0.00628    0.74082
  6 O    -0.00000    0.00448   -1.92600
  7 Ti    0.00000   -0.00289    2.36278
  8 Ti   -0.00000    0.09110   -0.53478
  9 O    -0.70738    0.00990   -0.05675
 10 O     0.70738    0.00990   -0.05675
 11 O    -0.00000    0.02208   -1.14331
 12 O     0.00000   -0.05195    0.40830
 13 Ti    0.00000   -0.00494   -0.71502
 14 Ti    0.00000   -0.06561   -0.77271
 15 O     0.01932    0.01656    0.13676
 16 O    -0.01932    0.01656    0.13676
 17 O    -0.00000    0.06130    1.13065
 18 O    -0.00000    0.14306    0.98249
 19 Ti    0.00000   -0.10032   -0.87235
 20 Ti    0.00000   -1.27601   -1.82188
 21 O    -0.30656    0.11844    0.29168
 22 O     0.30656    0.11844    0.29168
 23 O    -0.00000    0.35572    0.29263
 24 O    -0.00000    0.00092    1.97536
 25 Ti    0.00000   -0.00004   -3.04195
 26 Ti    0.00000   -0.00003    3.27648
 27 O    -2.36140    0.00081   -1.02534
 28 O     2.36140    0.00081   -1.02534
 29 O    -0.00000    0.00545    0.72845
 30 O    -0.00000    0.00278   -1.92265
 31 Ti   -0.00000    0.00570    2.37386
 32 Ti    0.00000   -0.03615   -0.54760
 33 O    -0.74319    0.00634   -0.03298
 34 O     0.74319    0.00634   -0.03298
 35 O    -0.00000    0.02578   -1.12762
 36 O     0.00000   -0.01348    0.46022
 37 Ti   -0.00000    0.16485   -0.68544
 38 Ti   -0.00000    0.04049   -0.80998
 39 O     0.00150   -0.01489    0.12519
 40 O    -0.00150   -0.01489    0.12519
 41 O     0.00000   -0.03066    0.63135
 42 O     0.00000   -0.05987    1.06300
 43 Ti    0.00000   -0.40637   -1.11821
 44 Ti    0.00000   -0.40661   -2.06598
 45 O    -0.72783    1.22907    0.69427
 46 O     0.72783    1.22907    0.69427
 47 O     0.00000   -0.03325    0.67328
 48 O    -0.00000    0.00033    1.97849
 49 Ti    0.00000   -0.00208   -3.04478
 50 Ti   -0.00000    0.00180    3.27839
 51 O    -2.36139   -0.00053   -1.02523
 52 O     2.36139   -0.00053   -1.02523
 53 O    -0.00000    0.01421    0.74381
 54 O     0.00000   -0.00121   -1.92523
 55 Ti   -0.00000    0.00191    2.37646
 56 Ti    0.00000   -0.05373   -0.59586
 57 O    -0.74605    0.02454   -0.02445
 58 O     0.74605    0.02454   -0.02445
 59 O    -0.00000    0.04258   -1.16625
 60 O    -0.00000    0.07166    0.39375
 61 Ti    0.00000   -0.11322   -0.66951
 62 Ti   -0.00000    0.03715   -0.78187
 63 O     0.00739    0.00977    0.12828
 64 O    -0.00739    0.00977    0.12828
 65 O     0.00000   -0.02857    1.11838
 66 O     0.00000   -0.15464    0.97231
 67 Ti   -0.00000    0.60298   -1.02147
 68 Ti   -0.00000    1.13569   -1.30079
 69 O    -0.85954   -1.40824    0.93942
 70 O     0.85954   -1.40824    0.93942
 71 O     0.00000   -0.31043    0.13690
 72 O    -0.00000    0.02501    0.01442
 73 N    -0.00000    0.03182   -0.06438
 74 O    -0.00000    0.06191    0.18080
 75 N    -0.00000    0.28655   -0.20324

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.944306   25.677275    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.872170   24.535919    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.429773   25.000983    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.833956   23.975434    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:02:07  -2.24   +inf  -620.853213    3      1      
iter:   2  10:03:44  -2.93  -2.85  -620.674246    4      1      
iter:   3  10:05:24  -3.50  -2.79  -620.728831    3      1      
iter:   4  10:07:01  -3.89  -3.32  -620.692425    3      1      
iter:   5  10:08:38  -4.09  -3.55  -620.719111    3      1      
iter:   6  10:10:17  -4.21  -3.43  -620.691658    3      1      
iter:   7  10:11:54  -4.39  -3.71  -620.704299    2      1      
iter:   8  10:13:31  -4.71  -3.77  -620.697031    3      1      
iter:   9  10:15:10  -5.03  -4.02  -620.697817    2      1      
iter:  10  10:16:45  -5.16  -4.24  -620.697806    2      1      
iter:  11  10:18:25  -5.68  -4.38  -620.698003    2      1      
iter:  12  10:20:03  -6.16  -4.45  -620.697699    2      1      
iter:  13  10:21:40  -6.26  -4.60  -620.698714    2      1      
iter:  14  10:23:19  -6.40  -4.63  -620.698121    2      1      
iter:  15  10:24:57  -6.47  -4.84  -620.698195    2      1      
iter:  16  10:26:34  -6.75  -4.85  -620.698058    2      1      
iter:  17  10:28:13  -6.93  -4.94  -620.697858    2      1      
iter:  18  10:29:49  -7.40  -5.14  -620.697915    2      1      

Converged after 18 iterations.

Dipole moment: (-53.283173, -47.019595, 0.807844) |e|*Ang

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

Kinetic:       +662.114923
Potential:     -822.314645
External:        +0.000000
XC:            -492.469155
Entropy (-ST):   -0.341780
Local:          +32.141853
--------------------------
Free energy:   -620.868805
Extrapolated:  -620.697915

Fermi level: -5.99149

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.18544    0.19429
  0   298     -6.08895    0.16134
  0   299     -5.89685    0.06213
  0   300     -5.21420    0.00009

  1   297     -6.24243    0.41102
  1   298     -6.14475    0.36551
  1   299     -5.89180    0.11980
  1   300     -5.21354    0.00019



Forces in eV/Ang:
  0 O    -0.00000    0.00027    1.97592
  1 Ti   -0.00000    0.00053   -3.05485
  2 Ti    0.00000   -0.00117    3.28008
  3 O    -2.36153   -0.00015   -1.02616
  4 O     2.36153   -0.00015   -1.02616
  5 O     0.00000   -0.00631    0.73930
  6 O    -0.00000    0.00446   -1.92732
  7 Ti    0.00000   -0.00285    2.36436
  8 Ti   -0.00000    0.09128   -0.52819
  9 O    -0.70628    0.00989   -0.05727
 10 O     0.70628    0.00989   -0.05727
 11 O    -0.00000    0.02200   -1.14590
 12 O     0.00000   -0.05160    0.40138
 13 Ti    0.00000   -0.00526   -0.70679
 14 Ti    0.00000   -0.06492   -0.76367
 15 O     0.01959    0.01667    0.13409
 16 O    -0.01959    0.01667    0.13409
 17 O    -0.00000    0.06032    1.12004
 18 O    -0.00000    0.14179    0.97391
 19 Ti    0.00000   -0.10141   -0.86844
 20 Ti    0.00000   -1.26209   -1.81845
 21 O    -0.30518    0.11978    0.29363
 22 O     0.30518    0.11978    0.29363
 23 O    -0.00000    0.35196    0.29601
 24 O    -0.00000    0.00092    1.97327
 25 Ti    0.00000    0.00004   -3.04135
 26 Ti    0.00000   -0.00004    3.27735
 27 O    -2.36115    0.00080   -1.02573
 28 O     2.36115    0.00080   -1.02573
 29 O    -0.00000    0.00546    0.72663
 30 O    -0.00000    0.00278   -1.92398
 31 Ti   -0.00000    0.00580    2.37556
 32 Ti    0.00000   -0.03614   -0.54007
 33 O    -0.74211    0.00623   -0.03351
 34 O     0.74211    0.00623   -0.03351
 35 O    -0.00000    0.02575   -1.13033
 36 O     0.00000   -0.01369    0.45156
 37 Ti   -0.00000    0.16663   -0.67551
 38 Ti   -0.00000    0.04031   -0.80029
 39 O     0.00098   -0.01499    0.12267
 40 O    -0.00098   -0.01499    0.12267
 41 O     0.00000   -0.03051    0.61867
 42 O     0.00000   -0.05978    1.05383
 43 Ti    0.00000   -0.40224   -1.11496
 44 Ti    0.00000   -0.36543   -2.12617
 45 O    -0.71858    1.21192    0.68998
 46 O     0.71858    1.21192    0.68998
 47 O     0.00000   -0.03356    0.67201
 48 O    -0.00000    0.00036    1.97646
 49 Ti    0.00000   -0.00216   -3.04418
 50 Ti   -0.00000    0.00180    3.27924
 51 O    -2.36114   -0.00053   -1.02562
 52 O     2.36114   -0.00053   -1.02562
 53 O    -0.00000    0.01425    0.74230
 54 O     0.00000   -0.00119   -1.92654
 55 Ti   -0.00000    0.00177    2.37813
 56 Ti    0.00000   -0.05388   -0.58927
 57 O    -0.74494    0.02466   -0.02499
 58 O     0.74494    0.02466   -0.02499
 59 O    -0.00000    0.04258   -1.16874
 60 O    -0.00000    0.07156    0.38689
 61 Ti    0.00000   -0.11473   -0.66015
 62 Ti   -0.00000    0.03635   -0.77246
 63 O     0.00709    0.00993    0.12574
 64 O    -0.00709    0.00993    0.12574
 65 O     0.00000   -0.02834    1.10807
 66 O     0.00000   -0.15304    0.96351
 67 Ti   -0.00000    0.59925   -1.01707
 68 Ti   -0.00000    1.12110   -1.29088
 69 O    -0.85271   -1.39363    0.93241
 70 O     0.85271   -1.39363    0.93241
 71 O     0.00000   -0.30670    0.13831
 72 O    -0.00000    0.09216    0.15710
 73 N    -0.00000    0.11496   -0.29052
 74 O    -0.00000    0.26042    0.22308
 75 N    -0.00000    0.17006   -0.15573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.980049   25.678165    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.893720   24.540121    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.448680   24.989683    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.858724   23.963078    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:18:16  -2.18   +inf  -620.897818    3      1      
iter:   2  11:19:54  -2.88  -2.80  -620.683762    3      1      
iter:   3  11:21:34  -3.47  -2.78  -620.746576    3      1      
iter:   4  11:23:13  -3.90  -3.25  -620.701250    3      1      
iter:   5  11:24:52  -4.17  -3.55  -620.730615    3      1      
iter:   6  11:26:30  -4.17  -3.39  -620.699599    2      1      
iter:   7  11:28:09  -4.37  -3.66  -620.713422    3      1      
iter:   8  11:29:47  -4.80  -3.73  -620.708724    3      1      
iter:   9  11:31:25  -5.02  -3.91  -620.705633    2      1      
iter:  10  11:33:04  -5.08  -4.12  -620.706295    3      1      
iter:  11  11:34:43  -5.70  -4.37  -620.706326    2      1      
iter:  12  11:36:22  -6.04  -4.42  -620.705991    2      1      
iter:  13  11:38:01  -6.07  -4.60  -620.706780    2      1      
iter:  14  11:39:40  -6.36  -4.64  -620.706105    2      1      
iter:  15  11:41:18  -6.66  -4.68  -620.706547    2      1      
iter:  16  11:42:56  -6.87  -4.83  -620.706526    2      1      
iter:  17  11:44:37  -6.92  -4.95  -620.706441    2      1      
iter:  18  11:46:15  -6.96  -5.16  -620.706311    2      1      
iter:  19  11:47:54  -7.71  -5.48  -620.706324    2      1      

Converged after 19 iterations.

Dipole moment: (-53.283003, -47.021418, 0.813382) |e|*Ang

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

Kinetic:       +662.981286
Potential:     -823.013882
External:        +0.000000
XC:            -492.641799
Entropy (-ST):   -0.343657
Local:          +32.139899
--------------------------
Free energy:   -620.878152
Extrapolated:  -620.706324

Fermi level: -5.98646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.18028    0.19426
  0   298     -6.08147    0.16025
  0   299     -5.89251    0.06244
  0   300     -5.20995    0.00009

  1   297     -6.23741    0.41102
  1   298     -6.13790    0.36432
  1   299     -5.88738    0.12034
  1   300     -5.20949    0.00019



Forces in eV/Ang:
  0 O    -0.00000    0.00026    1.97554
  1 Ti   -0.00000    0.00053   -3.05304
  2 Ti    0.00000   -0.00116    3.28093
  3 O    -2.36137   -0.00015   -1.02613
  4 O     2.36137   -0.00015   -1.02613
  5 O     0.00000   -0.00633    0.73772
  6 O    -0.00000    0.00442   -1.92839
  7 Ti    0.00000   -0.00277    2.36516
  8 Ti   -0.00000    0.09140   -0.52151
  9 O    -0.70518    0.00989   -0.05811
 10 O     0.70518    0.00989   -0.05811
 11 O    -0.00000    0.02192   -1.14890
 12 O     0.00000   -0.05120    0.39376
 13 Ti    0.00000   -0.00562   -0.69590
 14 Ti    0.00000   -0.06441   -0.75097
 15 O     0.02015    0.01682    0.13163
 16 O    -0.02015    0.01682    0.13163
 17 O    -0.00000    0.05953    1.10824
 18 O    -0.00000    0.14067    0.96428
 19 Ti    0.00000   -0.10246   -0.86386
 20 Ti    0.00000   -1.24927   -1.81265
 21 O    -0.30357    0.12095    0.29439
 22 O     0.30357    0.12095    0.29439
 23 O    -0.00000    0.34927    0.29732
 24 O    -0.00000    0.00092    1.97288
 25 Ti    0.00000    0.00011   -3.03944
 26 Ti    0.00000   -0.00003    3.27823
 27 O    -2.36099    0.00079   -1.02570
 28 O     2.36099    0.00079   -1.02570
 29 O    -0.00000    0.00547    0.72478
 30 O    -0.00000    0.00279   -1.92507
 31 Ti   -0.00000    0.00589    2.37647
 32 Ti    0.00000   -0.03614   -0.53253
 33 O    -0.74100    0.00613   -0.03441
 34 O     0.74100    0.00613   -0.03441
 35 O    -0.00000    0.02573   -1.13348
 36 O     0.00000   -0.01387    0.44213
 37 Ti   -0.00000    0.16817   -0.66295
 38 Ti   -0.00000    0.04004   -0.78728
 39 O     0.00065   -0.01503    0.12044
 40 O    -0.00065   -0.01503    0.12044
 41 O     0.00000   -0.03047    0.60649
 42 O     0.00000   -0.05978    1.04343
 43 Ti    0.00000   -0.39993   -1.11143
 44 Ti    0.00000   -0.32688   -2.20933
 45 O    -0.70964    1.19537    0.68534
 46 O     0.70964    1.19537    0.68534
 47 O     0.00000   -0.03428    0.67070
 48 O    -0.00000    0.00038    1.97607
 49 Ti    0.00000   -0.00224   -3.04228
 50 Ti   -0.00000    0.00179    3.28010
 51 O    -2.36098   -0.00052   -1.02560
 52 O     2.36098   -0.00052   -1.02560
 53 O    -0.00000    0.01429    0.74072
 54 O     0.00000   -0.00116   -1.92760
 55 Ti   -0.00000    0.00162    2.37899
 56 Ti    0.00000   -0.05396   -0.58263
 57 O    -0.74382    0.02477   -0.02589
 58 O     0.74382    0.02477   -0.02589
 59 O    -0.00000    0.04256   -1.17165
 60 O    -0.00000    0.07144    0.37933
 61 Ti    0.00000   -0.11599   -0.64812
 62 Ti   -0.00000    0.03576   -0.75940
 63 O     0.00697    0.01000    0.12345
 64 O    -0.00697    0.01000    0.12345
 65 O     0.00000   -0.02798    1.09649
 66 O     0.00000   -0.15140    0.95348
 67 Ti   -0.00000    0.59730   -1.01271
 68 Ti   -0.00000    1.10711   -1.28016
 69 O    -0.84546   -1.37922    0.92533
 70 O     0.84546   -1.37922    0.92533
 71 O     0.00000   -0.30347    0.13817
 72 O    -0.00000    0.07081    0.31129
 73 N    -0.00000    0.04202   -0.51914
 74 O    -0.00000    0.33304    0.43500
 75 N    -0.00000    0.07911   -0.21597

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    2.013611   25.683293    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.913242   24.547506    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.466676   24.982832    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.883032   23.954300    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:42:10  -2.23   +inf  -620.824464    3      1      
iter:   2  12:43:49  -2.98  -2.93  -620.685575    3      1      
iter:   3  12:45:27  -3.55  -2.81  -620.732730    3      1      
iter:   4  12:47:06  -4.03  -3.42  -620.709756    2      1      
iter:   5  12:48:45  -3.95  -3.69  -620.720155    3      1      
iter:   6  12:50:25  -4.26  -3.65  -620.705356    3      1      
iter:   7  12:52:04  -4.56  -3.77  -620.721389    3      1      
iter:   8  12:53:43  -4.60  -3.68  -620.707816    3      1      
iter:   9  12:55:23  -5.14  -4.00  -620.711049    3      1      
iter:  10  12:57:03  -5.66  -4.43  -620.710908    2      1      
iter:  11  12:58:43  -5.86  -4.47  -620.711185    2      1      
iter:  12  13:00:22  -6.07  -4.56  -620.710865    2      1      
iter:  13  13:02:01  -6.31  -4.63  -620.711134    2      1      
iter:  14  13:03:41  -7.05  -4.86  -620.710982    2      1      
iter:  15  13:05:22  -7.12  -4.92  -620.711145    2      1      
iter:  16  13:07:00  -7.36  -4.92  -620.710972    2      1      
iter:  17  13:08:39  -7.18  -4.97  -620.711018    2      1      
iter:  18  13:10:18  -7.45  -5.12  -620.710960    2      1      

Converged after 18 iterations.

Dipole moment: (-53.282852, -47.021815, 0.816937) |e|*Ang

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

Kinetic:       +663.520206
Potential:     -823.455600
External:        +0.000000
XC:            -492.742626
Entropy (-ST):   -0.345764
Local:          +32.139943
--------------------------
Free energy:   -620.883842
Extrapolated:  -620.710960

Fermi level: -5.98327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.17685    0.19420
  0   298     -6.07593    0.15920
  0   299     -5.89011    0.06280
  0   300     -5.21047    0.00010

  1   297     -6.23409    0.41098
  1   298     -6.13292    0.36313
  1   299     -5.88494    0.12099
  1   300     -5.21018    0.00020



Forces in eV/Ang:
  0 O    -0.00000    0.00024    1.97547
  1 Ti   -0.00000    0.00053   -3.05164
  2 Ti    0.00000   -0.00116    3.28182
  3 O    -2.36082   -0.00015   -1.02625
  4 O     2.36082   -0.00015   -1.02625
  5 O     0.00000   -0.00635    0.73594
  6 O    -0.00000    0.00440   -1.92946
  7 Ti    0.00000   -0.00271    2.36560
  8 Ti   -0.00000    0.09145   -0.51618
  9 O    -0.70419    0.00987   -0.05907
 10 O     0.70419    0.00987   -0.05907
 11 O    -0.00000    0.02184   -1.15174
 12 O     0.00000   -0.05082    0.38658
 13 Ti    0.00000   -0.00581   -0.68615
 14 Ti    0.00000   -0.06392   -0.73918
 15 O     0.02068    0.01689    0.12920
 16 O    -0.02068    0.01689    0.12920
 17 O    -0.00000    0.05884    1.09702
 18 O    -0.00000    0.13958    0.95460
 19 Ti    0.00000   -0.10295   -0.85957
 20 Ti    0.00000   -1.23678   -1.80658
 21 O    -0.30241    0.12187    0.29482
 22 O     0.30241    0.12187    0.29482
 23 O    -0.00000    0.34670    0.29746
 24 O    -0.00000    0.00092    1.97281
 25 Ti   -0.00000    0.00016   -3.03795
 26 Ti    0.00000   -0.00003    3.27913
 27 O    -2.36044    0.00079   -1.02583
 28 O     2.36044    0.00079   -1.02583
 29 O    -0.00000    0.00548    0.72281
 30 O    -0.00000    0.00280   -1.92616
 31 Ti   -0.00000    0.00595    2.37697
 32 Ti    0.00000   -0.03614   -0.52650
 33 O    -0.74000    0.00605   -0.03542
 34 O     0.74000    0.00605   -0.03542
 35 O    -0.00000    0.02571   -1.13644
 36 O     0.00000   -0.01403    0.43349
 37 Ti   -0.00000    0.16922   -0.65176
 38 Ti   -0.00000    0.03975   -0.77525
 39 O     0.00052   -0.01500    0.11824
 40 O    -0.00052   -0.01500    0.11824
 41 O     0.00000   -0.03021    0.59578
 42 O     0.00000   -0.05960    1.03336
 43 Ti    0.00000   -0.39769   -1.10736
 44 Ti    0.00000   -0.29184   -2.27310
 45 O    -0.70227    1.18095    0.68283
 46 O     0.70227    1.18095    0.68283
 47 O     0.00000   -0.03421    0.66898
 48 O    -0.00000    0.00039    1.97601
 49 Ti    0.00000   -0.00229   -3.04080
 50 Ti   -0.00000    0.00179    3.28098
 51 O    -2.36044   -0.00051   -1.02572
 52 O     2.36044   -0.00051   -1.02572
 53 O    -0.00000    0.01431    0.73897
 54 O     0.00000   -0.00115   -1.92866
 55 Ti   -0.00000    0.00150    2.37945
 56 Ti    0.00000   -0.05399   -0.57733
 57 O    -0.74280    0.02487   -0.02691
 58 O     0.74280    0.02487   -0.02691
 59 O    -0.00000    0.04255   -1.17439
 60 O    -0.00000    0.07126    0.37222
 61 Ti    0.00000   -0.11699   -0.63760
 62 Ti   -0.00000    0.03525   -0.74755
 63 O     0.00707    0.01010    0.12121
 64 O    -0.00707    0.01010    0.12121
 65 O     0.00000   -0.02797    1.08566
 66 O     0.00000   -0.14996    0.94372
 67 Ti   -0.00000    0.59488   -1.00787
 68 Ti   -0.00000    1.09475   -1.26978
 69 O    -0.83970   -1.36706    0.91908
 70 O     0.83970   -1.36706    0.91908
 71 O     0.00000   -0.30130    0.13773
 72 O    -0.00000    0.07273    0.39252
 73 N     0.00000   -0.03673   -0.59944
 74 O    -0.00000    0.38481    0.56207
 75 N     0.00000   -0.06580   -0.16781

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    2.046022   25.690803    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.930860   24.556779    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.484660   24.978815    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.906851   23.947964    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:40:33  -2.25   +inf  -620.782425    3      1      
iter:   2  13:42:34  -3.05  -3.06  -620.685332    3      1      
iter:   3  13:44:37  -3.60  -2.91  -620.725432    3      1      
iter:   4  13:46:39  -4.02  -3.59  -620.711576    3      1      
iter:   5  13:48:39  -3.93  -3.72  -620.715523    3      1      
iter:   6  13:50:40  -4.43  -3.94  -620.711154    3      1      
iter:   7  13:52:42  -4.81  -3.92  -620.717066    2      1      
iter:   8  13:54:42  -4.83  -4.03  -620.713701    3      1      
iter:   9  13:56:40  -5.36  -4.39  -620.714063    2      1      
iter:  10  13:58:37  -5.79  -4.48  -620.714054    2      1      
iter:  11  14:00:36  -6.03  -4.61  -620.714656    2      1      
iter:  12  14:02:34  -6.35  -4.67  -620.714554    2      1      
iter:  13  14:04:32  -6.70  -4.72  -620.714378    2      1      
iter:  14  14:06:29  -6.94  -4.94  -620.714120    2      1      
iter:  15  14:08:27  -7.44  -5.18  -620.714296    2      1      

Converged after 15 iterations.

Dipole moment: (-53.282741, -47.021634, 0.818735) |e|*Ang

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

Kinetic:       +663.838280
Potential:     -823.729002
External:        +0.000000
XC:            -492.791604
Entropy (-ST):   -0.347658
Local:          +32.141859
--------------------------
Free energy:   -620.888125
Extrapolated:  -620.714296

Fermi level: -5.98165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.17510    0.19417
  0   298     -6.07216    0.15823
  0   299     -5.88910    0.06308
  0   300     -5.21418    0.00010

  1   297     -6.23244    0.41098
  1   298     -6.12967    0.36205
  1   299     -5.88392    0.12152
  1   300     -5.21402    0.00021



Forces in eV/Ang:
  0 O    -0.00000    0.00023    1.97493
  1 Ti   -0.00000    0.00053   -3.05058
  2 Ti    0.00000   -0.00114    3.28255
  3 O    -2.36061   -0.00016   -1.02641
  4 O     2.36061   -0.00016   -1.02641
  5 O     0.00000   -0.00638    0.73459
  6 O    -0.00000    0.00436   -1.93057
  7 Ti    0.00000   -0.00268    2.36627
  8 Ti   -0.00000    0.09160   -0.51049
  9 O    -0.70329    0.00986   -0.05988
 10 O     0.70329    0.00986   -0.05988
 11 O    -0.00000    0.02177   -1.15435
 12 O     0.00000   -0.05026    0.37997
 13 Ti    0.00000   -0.00587   -0.67711
 14 Ti    0.00000   -0.06335   -0.72842
 15 O     0.02115    0.01690    0.12674
 16 O    -0.02115    0.01690    0.12674
 17 O    -0.00000    0.05808    1.08613
 18 O    -0.00000    0.13850    0.94534
 19 Ti    0.00000   -0.10240   -0.85361
 20 Ti    0.00000   -1.22498   -1.79987
 21 O    -0.30163    0.12277    0.29551
 22 O     0.30163    0.12277    0.29551
 23 O    -0.00000    0.34401    0.29723
 24 O    -0.00000    0.00093    1.97226
 25 Ti   -0.00000    0.00022   -3.03681
 26 Ti    0.00000   -0.00003    3.27989
 27 O    -2.36024    0.00078   -1.02599
 28 O     2.36024    0.00078   -1.02599
 29 O    -0.00000    0.00549    0.72126
 30 O    -0.00000    0.00281   -1.92729
 31 Ti   -0.00000    0.00608    2.37778
 32 Ti    0.00000   -0.03614   -0.52014
 33 O    -0.73910    0.00599   -0.03624
 34 O     0.73910    0.00599   -0.03624
 35 O    -0.00000    0.02571   -1.13915
 36 O     0.00000   -0.01418    0.42556
 37 Ti   -0.00000    0.16958   -0.64182
 38 Ti   -0.00000    0.03931   -0.76442
 39 O     0.00038   -0.01492    0.11593
 40 O    -0.00038   -0.01492    0.11593
 41 O     0.00000   -0.02997    0.58604
 42 O     0.00000   -0.05934    1.02359
 43 Ti    0.00000   -0.39614   -1.10186
 44 Ti    0.00000   -0.26228   -2.32544
 45 O    -0.69560    1.16729    0.68084
 46 O     0.69560    1.16729    0.68084
 47 O     0.00000   -0.03409    0.66672
 48 O    -0.00000    0.00041    1.97546
 49 Ti    0.00000   -0.00236   -3.03966
 50 Ti   -0.00000    0.00177    3.28171
 51 O    -2.36024   -0.00051   -1.02588
 52 O     2.36024   -0.00051   -1.02588
 53 O    -0.00000    0.01434    0.73765
 54 O     0.00000   -0.00112   -1.92977
 55 Ti   -0.00000    0.00133    2.38022
 56 Ti    0.00000   -0.05411   -0.57171
 57 O    -0.74189    0.02495   -0.02774
 58 O     0.74189    0.02495   -0.02774
 59 O    -0.00000    0.04252   -1.17691
 60 O    -0.00000    0.07088    0.36571
 61 Ti    0.00000   -0.11748   -0.62860
 62 Ti   -0.00000    0.03481   -0.73704
 63 O     0.00715    0.01019    0.11886
 64 O    -0.00715    0.01019    0.11886
 65 O     0.00000   -0.02795    1.07544
 66 O     0.00000   -0.14864    0.93439
 67 Ti   -0.00000    0.59221   -1.00232
 68 Ti   -0.00000    1.08458   -1.25945
 69 O    -0.83424   -1.35599    0.91207
 70 O     0.83424   -1.35599    0.91207
 71 O     0.00000   -0.29917    0.13727
 72 O    -0.00000    0.05592    0.35298
 73 N    -0.00000    0.02037   -0.58559
 74 O    -0.00000    0.60599    0.60054
 75 N     0.00000   -0.19557   -0.11063

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    2.078823   25.694678    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.950697   24.563128    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.506678   24.973002    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.930453   23.940461    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:33:02  -2.23   +inf  -620.775046    3      1      
iter:   2  14:34:49  -3.06  -3.11  -620.690537    3      1      
iter:   3  14:36:37  -3.62  -2.96  -620.724982    3      1      
iter:   4  14:38:25  -4.05  -3.66  -620.713713    3      1      
iter:   5  14:40:12  -3.98  -3.65  -620.720442    3      1      
iter:   6  14:42:00  -4.42  -3.95  -620.718078    2      1      
iter:   7  14:43:47  -4.71  -4.00  -620.720917    3      1      
iter:   8  14:45:34  -4.89  -4.10  -620.718097    3      1      
iter:   9  14:47:21  -5.40  -4.34  -620.718371    2      1      
iter:  10  14:49:07  -5.77  -4.41  -620.718474    2      1      
iter:  11  14:50:54  -6.09  -4.58  -620.719074    2      1      
iter:  12  14:52:42  -6.51  -4.74  -620.719013    2      1      
iter:  13  14:54:30  -6.52  -4.86  -620.719088    2      1      
iter:  14  14:56:18  -7.02  -5.01  -620.718817    2      1      
iter:  15  14:58:05  -7.40  -5.16  -620.718815    2      1      
iter:  16  14:59:52  -7.77  -5.38  -620.718816    2      1      

Converged after 16 iterations.

Dipole moment: (-53.282577, -47.023354, 0.817527) |e|*Ang

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

Kinetic:       +664.188571
Potential:     -824.034890
External:        +0.000000
XC:            -492.839827
Entropy (-ST):   -0.350213
Local:          +32.142436
--------------------------
Free energy:   -620.893923
Extrapolated:  -620.718816

Fermi level: -5.98307

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.17613    0.19407
  0   298     -6.07094    0.15701
  0   299     -5.89162    0.06357
  0   300     -5.21647    0.00010

  1   297     -6.23358    0.41089
  1   298     -6.12902    0.36065
  1   299     -5.88645    0.12251
  1   300     -5.21643    0.00021



Forces in eV/Ang:
  0 O    -0.00000    0.00021    1.97397
  1 Ti   -0.00000    0.00053   -3.04954
  2 Ti    0.00000   -0.00114    3.28301
  3 O    -2.36033   -0.00016   -1.02668
  4 O     2.36033   -0.00016   -1.02668
  5 O     0.00000   -0.00640    0.73286
  6 O    -0.00000    0.00432   -1.93172
  7 Ti    0.00000   -0.00264    2.36717
  8 Ti   -0.00000    0.09172   -0.50373
  9 O    -0.70216    0.00985   -0.06059
 10 O     0.70216    0.00985   -0.06059
 11 O    -0.00000    0.02168   -1.15719
 12 O     0.00000   -0.04962    0.37237
 13 Ti    0.00000   -0.00612   -0.66625
 14 Ti    0.00000   -0.06290   -0.71554
 15 O     0.02171    0.01694    0.12407
 16 O    -0.02171    0.01694    0.12407
 17 O    -0.00000    0.05748    1.07348
 18 O    -0.00000    0.13727    0.93412
 19 Ti    0.00000   -0.10254   -0.84604
 20 Ti    0.00000   -1.21221   -1.79166
 21 O    -0.30040    0.12345    0.29589
 22 O     0.30040    0.12345    0.29589
 23 O    -0.00000    0.34086    0.29716
 24 O    -0.00000    0.00093    1.97128
 25 Ti   -0.00000    0.00027   -3.03571
 26 Ti    0.00000   -0.00003    3.28036
 27 O    -2.35996    0.00077   -1.02627
 28 O     2.35996    0.00077   -1.02627
 29 O    -0.00000    0.00550    0.71928
 30 O    -0.00000    0.00281   -1.92845
 31 Ti   -0.00000    0.00615    2.37879
 32 Ti    0.00000   -0.03611   -0.51264
 33 O    -0.73799    0.00590   -0.03697
 34 O     0.73799    0.00590   -0.03697
 35 O    -0.00000    0.02570   -1.14211
 36 O     0.00000   -0.01432    0.41667
 37 Ti   -0.00000    0.16960   -0.63017
 38 Ti   -0.00000    0.03902   -0.75114
 39 O     0.00027   -0.01481    0.11351
 40 O    -0.00027   -0.01481    0.11351
 41 O     0.00000   -0.02977    0.57546
 42 O     0.00000   -0.05901    1.01185
 43 Ti    0.00000   -0.39317   -1.09442
 44 Ti    0.00000   -0.23418   -2.38382
 45 O    -0.68875    1.15267    0.67690
 46 O     0.68875    1.15267    0.67690
 47 O     0.00000   -0.03435    0.66277
 48 O    -0.00000    0.00043    1.97450
 49 Ti    0.00000   -0.00240   -3.03855
 50 Ti   -0.00000    0.00177    3.28217
 51 O    -2.35996   -0.00050   -1.02616
 52 O     2.35996   -0.00050   -1.02616
 53 O    -0.00000    0.01437    0.73593
 54 O     0.00000   -0.00108   -1.93091
 55 Ti   -0.00000    0.00122    2.38122
 56 Ti    0.00000   -0.05421   -0.56498
 57 O    -0.74077    0.02506   -0.02846
 58 O     0.74077    0.02506   -0.02846
 59 O    -0.00000    0.04250   -1.17960
 60 O    -0.00000    0.07045    0.35824
 61 Ti    0.00000   -0.11748   -0.61766
 62 Ti   -0.00000    0.03428   -0.72405
 63 O     0.00727    0.01025    0.11637
 64 O    -0.00727    0.01025    0.11637
 65 O     0.00000   -0.02794    1.06346
 66 O     0.00000   -0.14721    0.92309
 67 Ti   -0.00000    0.58877   -0.99513
 68 Ti   -0.00000    1.07245   -1.24758
 69 O    -0.82800   -1.34347    0.90346
 70 O     0.82800   -1.34347    0.90346
 71 O     0.00000   -0.29611    0.13590
 72 O    -0.00000    0.12924    0.42736
 73 N    -0.00000    0.02381   -0.72167
 74 O    -0.00000    0.53288    0.57801
 75 N     0.00000   -0.27244   -0.00298

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    2.111876   25.699599    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.970600   24.569249    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.527076   24.967073    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.951376   23.934941    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:40:07  -2.26   +inf  -620.773295    3      1      
iter:   2  15:41:55  -3.10  -3.13  -620.692977    3      1      
iter:   3  15:43:41  -3.66  -2.98  -620.729777    3      1      
iter:   4  15:45:28  -4.09  -3.65  -620.718887    3      1      
iter:   5  15:47:14  -4.08  -3.76  -620.722840    3      1      
iter:   6  15:49:00  -4.34  -3.97  -620.720938    2      1      
iter:   7  15:50:47  -4.82  -4.08  -620.721206    2      1      
iter:   8  15:52:33  -5.05  -4.18  -620.721441    2      1      
iter:   9  15:54:20  -5.18  -4.45  -620.721334    2      1      
iter:  10  15:56:07  -5.78  -4.60  -620.721082    2      1      
iter:  11  15:57:55  -6.19  -4.62  -620.721954    2      1      
iter:  12  15:59:42  -6.07  -4.61  -620.721364    2      1      
iter:  13  16:01:30  -6.22  -4.71  -620.721346    2      1      
iter:  14  16:03:18  -6.93  -4.92  -620.721389    2      1      
iter:  15  16:05:05  -6.99  -5.05  -620.721373    2      1      
iter:  16  16:06:51  -7.36  -5.14  -620.721260    2      1      
iter:  17  16:08:38  -7.66  -5.43  -620.721344    2      1      

Converged after 17 iterations.

Dipole moment: (-53.282445, -47.019935, 0.813851) |e|*Ang

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

Kinetic:       +664.454944
Potential:     -824.273024
External:        +0.000000
XC:            -492.880549
Entropy (-ST):   -0.351989
Local:          +32.153280
--------------------------
Free energy:   -620.897338
Extrapolated:  -620.721344

Fermi level: -5.98655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.17945    0.19403
  0   298     -6.07232    0.15604
  0   299     -5.89579    0.06389
  0   300     -5.21967    0.00010

  1   297     -6.23700    0.41087
  1   298     -6.13088    0.35954
  1   299     -5.89066    0.12315
  1   300     -5.21970    0.00021



Forces in eV/Ang:
  0 O    -0.00000    0.00020    1.97362
  1 Ti   -0.00000    0.00053   -3.04869
  2 Ti    0.00000   -0.00114    3.28329
  3 O    -2.36010   -0.00016   -1.02678
  4 O     2.36010   -0.00016   -1.02678
  5 O     0.00000   -0.00642    0.73158
  6 O    -0.00000    0.00431   -1.93266
  7 Ti    0.00000   -0.00259    2.36802
  8 Ti   -0.00000    0.09183   -0.49812
  9 O    -0.70129    0.00984   -0.06122
 10 O     0.70129    0.00984   -0.06122
 11 O    -0.00000    0.02162   -1.15957
 12 O     0.00000   -0.04908    0.36606
 13 Ti    0.00000   -0.00626   -0.65706
 14 Ti    0.00000   -0.06255   -0.70453
 15 O     0.02221    0.01698    0.12188
 16 O    -0.02221    0.01698    0.12188
 17 O    -0.00000    0.05706    1.06287
 18 O    -0.00000    0.13643    0.92466
 19 Ti    0.00000   -0.10195   -0.83894
 20 Ti    0.00000   -1.20252   -1.78365
 21 O    -0.29961    0.12406    0.29563
 22 O     0.29961    0.12406    0.29563
 23 O    -0.00000    0.33888    0.29545
 24 O    -0.00000    0.00093    1.97092
 25 Ti   -0.00000    0.00031   -3.03479
 26 Ti    0.00000   -0.00003    3.28066
 27 O    -2.35973    0.00077   -1.02637
 28 O     2.35973    0.00077   -1.02637
 29 O    -0.00000    0.00551    0.71783
 30 O    -0.00000    0.00281   -1.92941
 31 Ti   -0.00000    0.00622    2.37972
 32 Ti    0.00000   -0.03612   -0.50646
 33 O    -0.73711    0.00584   -0.03761
 34 O     0.73711    0.00584   -0.03761
 35 O    -0.00000    0.02568   -1.14462
 36 O     0.00000   -0.01446    0.40929
 37 Ti   -0.00000    0.16941   -0.62043
 38 Ti   -0.00000    0.03866   -0.74001
 39 O     0.00024   -0.01473    0.11154
 40 O    -0.00024   -0.01473    0.11154
 41 O     0.00000   -0.02961    0.56687
 42 O     0.00000   -0.05873    1.00197
 43 Ti    0.00000   -0.39248   -1.08798
 44 Ti    0.00000   -0.21034   -2.43811
 45 O    -0.68357    1.14141    0.67513
 46 O     0.68357    1.14141    0.67513
 47 O     0.00000   -0.03441    0.66062
 48 O    -0.00000    0.00043    1.97415
 49 Ti    0.00000   -0.00245   -3.03764
 50 Ti   -0.00000    0.00176    3.28245
 51 O    -2.35973   -0.00050   -1.02626
 52 O     2.35973   -0.00050   -1.02626
 53 O    -0.00000    0.01439    0.73467
 54 O     0.00000   -0.00107   -1.93185
 55 Ti   -0.00000    0.00111    2.38210
 56 Ti    0.00000   -0.05429   -0.55942
 57 O    -0.73989    0.02512   -0.02911
 58 O     0.73989    0.02512   -0.02911
 59 O    -0.00000    0.04246   -1.18188
 60 O    -0.00000    0.07009    0.35200
 61 Ti    0.00000   -0.11738   -0.60858
 62 Ti   -0.00000    0.03399   -0.71308
 63 O     0.00743    0.01030    0.11434
 64 O    -0.00743    0.01030    0.11434
 65 O     0.00000   -0.02800    1.05334
 66 O     0.00000   -0.14614    0.91350
 67 Ti   -0.00000    0.58694   -0.98891
 68 Ti   -0.00000    1.06338   -1.23711
 69 O    -0.82305   -1.33389    0.89700
 70 O     0.82305   -1.33389    0.89700
 71 O     0.00000   -0.29437    0.13446
 72 O    -0.00000    0.11499    0.38453
 73 N    -0.00000    0.08571   -0.64851
 74 O    -0.00000    0.49367    0.62562
 75 N     0.00000   -0.28564   -0.01613

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    2.142678   25.701946    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.991489   24.573290    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.551050   24.960168    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.975020   23.928346    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:50:07  -2.25   +inf  -620.784416    3      1      
iter:   2  16:51:51  -3.10  -3.09  -620.696911    3      1      
iter:   3  16:53:39  -3.69  -2.93  -620.732781    3      1      
iter:   4  16:55:26  -4.19  -3.64  -620.722529    3      1      
iter:   5  16:57:12  -3.99  -3.72  -620.724658    3      1      
iter:   6  16:58:57  -4.60  -3.94  -620.723648    3      1      
iter:   7  17:00:43  -4.78  -3.96  -620.729625    2      1      
iter:   8  17:02:30  -4.83  -3.93  -620.724085    3      1      
iter:   9  17:04:17  -5.50  -4.39  -620.724211    2      1      
iter:  10  17:06:03  -5.90  -4.43  -620.724450    2      1      
iter:  11  17:07:49  -6.01  -4.52  -620.725035    2      1      
iter:  12  17:09:36  -6.29  -4.75  -620.725034    2      1      
iter:  13  17:11:23  -6.41  -4.75  -620.725306    2      1      
iter:  14  17:13:08  -6.59  -4.75  -620.724524    2      1      
iter:  15  17:14:54  -7.27  -5.06  -620.724788    2      1      
iter:  16  17:16:42  -7.69  -5.35  -620.724801    2      1      

Converged after 16 iterations.

Dipole moment: (-53.282301, -47.019528, 0.810968) |e|*Ang

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

Kinetic:       +664.801724
Potential:     -824.574624
External:        +0.000000
XC:            -492.933290
Entropy (-ST):   -0.354410
Local:          +32.158592
--------------------------
Free energy:   -620.902006
Extrapolated:  -620.724801

Fermi level: -5.98935

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.18196    0.19396
  0   298     -6.07264    0.15488
  0   299     -5.89958    0.06434
  0   300     -5.22273    0.00010

  1   297     -6.23961    0.41081
  1   298     -6.13172    0.35818
  1   299     -5.89450    0.12408
  1   300     -5.22283    0.00021



Forces in eV/Ang:
  0 O    -0.00000    0.00019    1.97334
  1 Ti   -0.00000    0.00054   -3.04737
  2 Ti    0.00000   -0.00113    3.28400
  3 O    -2.35967   -0.00016   -1.02674
  4 O     2.35967   -0.00016   -1.02674
  5 O     0.00000   -0.00643    0.73001
  6 O    -0.00000    0.00427   -1.93380
  7 Ti    0.00000   -0.00254    2.36862
  8 Ti   -0.00000    0.09194   -0.49208
  9 O    -0.70027    0.00984   -0.06210
 10 O     0.70027    0.00984   -0.06210
 11 O    -0.00000    0.02153   -1.16238
 12 O     0.00000   -0.04847    0.35865
 13 Ti    0.00000   -0.00639   -0.64671
 14 Ti    0.00000   -0.06212   -0.69223
 15 O     0.02281    0.01700    0.11908
 16 O    -0.02281    0.01700    0.11908
 17 O    -0.00000    0.05649    1.05026
 18 O    -0.00000    0.13530    0.91342
 19 Ti    0.00000   -0.10243   -0.83220
 20 Ti    0.00000   -1.19071   -1.77522
 21 O    -0.29830    0.12449    0.29524
 22 O     0.29830    0.12449    0.29524
 23 O    -0.00000    0.33617    0.29433
 24 O    -0.00000    0.00093    1.97064
 25 Ti   -0.00000    0.00035   -3.03338
 26 Ti    0.00000   -0.00003    3.28140
 27 O    -2.35931    0.00076   -1.02634
 28 O     2.35931    0.00076   -1.02634
 29 O    -0.00000    0.00551    0.71606
 30 O    -0.00000    0.00281   -1.93059
 31 Ti   -0.00000    0.00634    2.38045
 32 Ti    0.00000   -0.03611   -0.49979
 33 O    -0.73608    0.00576   -0.03853
 34 O     0.73608    0.00576   -0.03853
 35 O    -0.00000    0.02566   -1.14752
 36 O     0.00000   -0.01461    0.40063
 37 Ti   -0.00000    0.16920   -0.60951
 38 Ti   -0.00000    0.03836   -0.72754
 39 O     0.00023   -0.01461    0.10891
 40 O    -0.00023   -0.01461    0.10891
 41 O     0.00000   -0.02932    0.55642
 42 O     0.00000   -0.05846    0.99036
 43 Ti    0.00000   -0.39003   -1.08136
 44 Ti    0.00000   -0.18279   -2.50337
 45 O    -0.67695    1.12750    0.67279
 46 O     0.67695    1.12750    0.67279
 47 O     0.00000   -0.03407    0.65777
 48 O    -0.00000    0.00045    1.97387
 49 Ti    0.00000   -0.00249   -3.03624
 50 Ti   -0.00000    0.00175    3.28316
 51 O    -2.35931   -0.00049   -1.02623
 52 O     2.35931   -0.00049   -1.02623
 53 O    -0.00000    0.01442    0.73312
 54 O     0.00000   -0.00104   -1.93299
 55 Ti   -0.00000    0.00094    2.38280
 56 Ti    0.00000   -0.05437   -0.55345
 57 O    -0.73885    0.02521   -0.03004
 58 O     0.73885    0.02521   -0.03004
 59 O    -0.00000    0.04245   -1.18458
 60 O    -0.00000    0.06969    0.34475
 61 Ti    0.00000   -0.11734   -0.59831
 62 Ti   -0.00000    0.03353   -0.70074
 63 O     0.00764    0.01034    0.11168
 64 O    -0.00764    0.01034    0.11168
 65 O     0.00000   -0.02805    1.04121
 66 O     0.00000   -0.14473    0.90232
 67 Ti   -0.00000    0.58439   -0.98149
 68 Ti   -0.00000    1.05147   -1.22482
 69 O    -0.81693   -1.32174    0.88992
 70 O     0.81693   -1.32174    0.88992
 71 O     0.00000   -0.29236    0.13328
 72 O    -0.00000    0.09308    0.39406
 73 N    -0.00000    0.13770   -0.67031
 74 O    -0.00000    0.56640    0.68165
 75 N     0.00000   -0.37466    0.04107

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    2.170088   25.702275    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.012478   24.574560    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.577302   24.953484    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.996924   23.922362    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:42:05  -2.29   +inf  -620.751512    3      1      
iter:   2  17:43:48  -3.20  -3.36  -620.707911    2      1      
iter:   3  17:45:34  -3.79  -3.22  -620.728634    3      1      
iter:   4  17:47:20  -4.03  -3.73  -620.723925    3      1      
iter:   5  17:49:07  -4.14  -3.75  -620.731172    3      1      
iter:   6  17:50:48  -4.71  -3.95  -620.730920    3      1      
iter:   7  17:52:31  -4.58  -4.00  -620.725908    3      1      
iter:   8  17:54:18  -5.28  -4.16  -620.727370    2      1      
iter:   9  17:56:06  -5.63  -4.33  -620.727938    2      1      
iter:  10  17:57:54  -5.79  -4.51  -620.728922    2      1      
iter:  11  17:59:39  -6.38  -4.68  -620.728349    2      1      
iter:  12  18:01:22  -6.56  -4.75  -620.728601    2      1      
iter:  13  18:03:09  -6.66  -4.93  -620.728132    2      1      
iter:  14  18:04:55  -6.69  -4.85  -620.728546    2      1      
iter:  15  18:06:42  -7.17  -5.26  -620.728676    2      1      
iter:  16  18:08:28  -7.58  -5.25  -620.728510    2      1      

Converged after 16 iterations.

Dipole moment: (-53.282124, -47.019231, 0.802716) |e|*Ang

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

Kinetic:       +664.908645
Potential:     -824.678970
External:        +0.000000
XC:            -492.940288
Entropy (-ST):   -0.356964
Local:          +32.160585
--------------------------
Free energy:   -620.906992
Extrapolated:  -620.728510

Fermi level: -5.99736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.18958    0.19386
  0   298     -6.07811    0.15368
  0   299     -5.90874    0.06487
  0   300     -5.22836    0.00010

  1   297     -6.24735    0.41073
  1   298     -6.13768    0.35675
  1   299     -5.90377    0.12521
  1   300     -5.22853    0.00020


