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

User:   hao@node043.cluster
Date:   Tue Mar 22 16:35:02 2022
Arch:   x86_64
Pid:    24556
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: 137.44 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            
           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    1.375654   25.586372    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.586520   24.435995    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.477892   24.195549    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.649590   23.827312    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:38:05  +0.73   +inf  -736.008327    2      1      
iter:   2  16:40:12  -0.13  -0.89  -695.412165    33     1      
iter:   3  16:42:21  +0.77  -0.94  -620.023412    37     1      
iter:   4  16:44:28  +0.19  -1.23  -615.817174    37     1      
iter:   5  16:46:36  -0.24  -1.32  -616.444797    33     1      
iter:   6  16:48:43  -0.65  -1.33  -621.275655    33     1      
iter:   7  16:50:49  -0.50  -1.32  -617.571159    29     1      
iter:   8  16:52:56  -0.50  -1.42  -619.997860    36     1      
iter:   9  16:55:02  -1.00  -1.47  -617.880502    32     1      
iter:  10  16:57:09  -1.30  -1.49  -617.726047    4      1      
iter:  11  16:59:17  -1.39  -1.55  -617.427340    4      1      
iter:  12  17:01:24  -1.24  -1.61  -618.257617    35     1      
iter:  13  17:03:31  -1.65  -1.85  -617.874571    32     1      
iter:  14  17:05:37  -1.76  -1.88  -617.874256    4      1      
iter:  15  17:07:44  -2.34  -1.98  -617.772257    3      1      
iter:  16  17:09:51  -2.13  -2.05  -617.792835    3      1      
iter:  17  17:11:58  -2.41  -2.29  -617.798500    3      1      
iter:  18  17:14:05  -2.60  -2.35  -617.765436    5      1      
iter:  19  17:16:12  -2.47  -2.45  -617.748930    5      1      
iter:  20  17:18:18  -2.94  -2.66  -617.763636    3      1      
iter:  21  17:20:25  -3.39  -2.78  -617.754727    3      1      
iter:  22  17:22:33  -3.63  -2.79  -617.760086    3      1      
iter:  23  17:24:42  -3.49  -2.89  -617.751169    4      1      
iter:  24  17:26:49  -3.89  -2.97  -617.750363    3      1      
iter:  25  17:28:57  -3.87  -3.07  -617.752050    3      1      
iter:  26  17:31:05  -4.01  -3.36  -617.752506    2      1      
iter:  27  17:33:11  -4.40  -3.46  -617.754233    3      1      
iter:  28  17:35:17  -4.61  -3.49  -617.752750    3      1      
iter:  29  17:37:24  -4.67  -3.60  -617.752843    3      1      
iter:  30  17:39:30  -5.07  -3.78  -617.752784    2      1      
iter:  31  17:41:36  -5.16  -3.83  -617.752284    2      1      
iter:  32  17:43:44  -5.47  -3.90  -617.752736    3      1      
iter:  33  17:45:51  -5.97  -4.16  -617.752594    2      1      
iter:  34  17:47:57  -5.91  -4.21  -617.753228    2      1      
iter:  35  17:50:05  -6.22  -4.26  -617.753025    2      1      
iter:  36  17:52:12  -6.52  -4.37  -617.752926    2      1      
iter:  37  17:54:19  -6.87  -4.43  -617.752860    2      1      
iter:  38  17:56:26  -6.76  -4.54  -617.752668    3      1      
iter:  39  17:58:32  -6.81  -4.68  -617.752814    2      1      
iter:  40  18:00:39  -7.01  -4.81  -617.752708    2      1      
iter:  41  18:02:45  -7.15  -4.93  -617.752754    2      1      
iter:  42  18:04:52  -7.48  -5.03  -617.752734    2      1      

Converged after 42 iterations.

Dipole moment: (-53.275007, -47.032172, -0.539806) |e|*Ang

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

Kinetic:       +657.372115
Potential:     -815.977987
External:        +0.000000
XC:            -491.054147
Entropy (-ST):   -0.537122
Local:          +32.175846
--------------------------
Free energy:   -618.021295
Extrapolated:  -617.752734

Fermi level: -7.25004

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.42528    0.18939
  0   298     -7.31442    0.14569
  0   299     -7.22143    0.09532
  0   300     -6.10516    0.00000

  1   297     -7.44922    0.39108
  1   298     -7.31387    0.29084
  1   299     -7.29400    0.27030
  1   300     -5.87730    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00001    1.98128
  1 Ti   -0.00000    0.00071   -3.02893
  2 Ti    0.00000   -0.00095    3.24727
  3 O    -2.34395   -0.00017   -1.01954
  4 O     2.34395   -0.00017   -1.01954
  5 O     0.00000   -0.00655    0.69917
  6 O    -0.00000    0.00319   -1.94450
  7 Ti    0.00000   -0.00112    2.36341
  8 Ti   -0.00000    0.09402   -0.32374
  9 O    -0.66748    0.00931   -0.07923
 10 O     0.66748    0.00931   -0.07923
 11 O    -0.00000    0.01897   -1.22805
 12 O     0.00000   -0.00733    0.12167
 13 Ti   -0.00000    0.02830   -0.21754
 14 Ti    0.00000   -0.05665   -0.18449
 15 O     0.04150    0.01176    0.02140
 16 O    -0.04150    0.01176    0.02140
 17 O    -0.00000    0.03510    0.41587
 18 O    -0.00000    0.07816    0.31494
 19 Ti    0.00000   -0.03399   -0.19941
 20 Ti    0.00000   -0.53974   -0.72502
 21 O    -0.27287    0.03961    0.14079
 22 O     0.27287    0.03961    0.14079
 23 O    -0.00000    0.15537   -0.01714
 24 O    -0.00000    0.00097    1.97893
 25 Ti   -0.00000    0.00021   -3.01407
 26 Ti    0.00000   -0.00004    3.24555
 27 O    -2.34355    0.00052   -1.01921
 28 O     2.34355    0.00052   -1.01921
 29 O    -0.00000    0.00577    0.68347
 30 O    -0.00000    0.00289   -1.94257
 31 Ti   -0.00000    0.00979    2.37909
 32 Ti    0.00000   -0.03587   -0.32742
 33 O    -0.70368    0.00555   -0.05611
 34 O     0.70368    0.00555   -0.05611
 35 O    -0.00000    0.02485   -1.22097
 36 O     0.00000   -0.01473    0.16745
 37 Ti    0.00000   -0.02100   -0.25556
 38 Ti   -0.00000    0.01917   -0.18239
 39 O     0.02282   -0.00352    0.02069
 40 O    -0.02282   -0.00352    0.02069
 41 O     0.00000   -0.01102    0.39189
 42 O     0.00000   -0.00729    0.35087
 43 Ti    0.00000   -0.21551   -0.33876
 44 Ti    0.00000   -0.37523    1.68180
 45 O    -0.31081    1.20810   -0.18708
 46 O     0.31081    1.20810   -0.18708
 47 O    -0.00000    0.04581    0.15230
 48 O    -0.00000    0.00061    1.98186
 49 Ti    0.00000   -0.00256   -3.01712
 50 Ti   -0.00000    0.00159    3.24643
 51 O    -2.34355   -0.00025   -1.01910
 52 O     2.34355   -0.00025   -1.01910
 53 O    -0.00000    0.01457    0.70304
 54 O     0.00000   -0.00017   -1.94362
 55 Ti    0.00000   -0.00379    2.38045
 56 Ti    0.00000   -0.05557   -0.38757
 57 O    -0.70596    0.02578   -0.04785
 58 O     0.70596    0.02578   -0.04785
 59 O    -0.00000    0.04062   -1.24635
 60 O    -0.00000    0.02774    0.11561
 61 Ti   -0.00000    0.00684   -0.27858
 62 Ti   -0.00000    0.03203   -0.21140
 63 O     0.04418    0.01328    0.02439
 64 O    -0.04418    0.01328    0.02439
 65 O     0.00000   -0.04554    0.54199
 66 O     0.00000   -0.09881    0.32897
 67 Ti   -0.00000    0.30678   -0.22965
 68 Ti   -0.00000    0.89031   -0.64511
 69 O    -0.86006   -1.24570    0.53194
 70 O     0.86006   -1.24570    0.53194
 71 O     0.00000   -0.21107   -0.12091
 72 O     0.00000   -3.13093    4.30383
 73 N    -0.00000    5.02945   -1.21927
 74 O     0.00000   -1.09436   -2.52126
 75 N     0.00000   -0.80192   -2.65675

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.367752   25.596741    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.601868   24.430824    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.474633   24.189834    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.650786   23.819390    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:27:44  -2.22   +inf  -618.002927    4      1      
iter:   2  18:29:51  -2.78  -2.85  -618.136230    3      1      
iter:   3  18:31:59  -3.25  -2.65  -617.954990    4      1      
iter:   4  18:34:06  -3.28  -3.25  -617.937243    4      1      
iter:   5  18:36:15  -3.97  -3.29  -617.955531    3      1      
iter:   6  18:38:24  -4.07  -3.27  -617.950742    3      1      
iter:   7  18:40:33  -3.56  -3.29  -617.943489    4      1      
iter:   8  18:42:42  -4.11  -3.51  -617.939982    3      1      
iter:   9  18:44:51  -4.24  -3.66  -617.935630    3      1      
iter:  10  18:47:02  -4.32  -3.93  -617.934064    3      1      
iter:  11  18:49:10  -4.59  -4.16  -617.933390    2      1      
iter:  12  18:51:19  -4.93  -4.13  -617.934711    3      1      
iter:  13  18:53:28  -5.18  -4.38  -617.934358    2      1      
iter:  14  18:55:37  -5.24  -4.43  -617.934701    2      1      
iter:  15  18:57:45  -5.49  -4.54  -617.934851    2      1      
iter:  16  18:59:54  -5.75  -4.63  -617.934515    2      1      
iter:  17  19:02:02  -6.20  -4.71  -617.934784    2      1      
iter:  18  19:04:11  -6.51  -4.76  -617.934712    1      1      
iter:  19  19:06:19  -6.63  -4.93  -617.934708    2      1      
iter:  20  19:08:29  -6.89  -5.06  -617.934705    1      1      
iter:  21  19:10:38  -6.87  -5.27  -617.934638    2      1      
iter:  22  19:12:47  -7.22  -5.31  -617.934716    2      1      
iter:  23  19:14:52  -7.24  -5.33  -617.934659    1      1      
iter:  24  19:16:59  -7.43  -5.44  -617.934657    2      1      

Converged after 24 iterations.

Dipole moment: (-53.275046, -47.013633, -0.564677) |e|*Ang

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

Kinetic:       +655.644594
Potential:     -814.645211
External:        +0.000000
XC:            -490.848728
Entropy (-ST):   -0.520417
Local:          +32.174896
--------------------------
Free energy:   -618.194865
Extrapolated:  -617.934657

Fermi level: -7.27303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.44816    0.18936
  0   298     -7.32152    0.13753
  0   299     -7.24322    0.09467
  0   300     -6.12784    0.00000

  1   297     -7.49264    0.39995
  1   298     -7.32075    0.27426
  1   299     -7.31586    0.26909
  1   300     -5.89997    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00001    1.98170
  1 Ti   -0.00000    0.00068   -3.02882
  2 Ti    0.00000   -0.00096    3.24744
  3 O    -2.34379   -0.00018   -1.01944
  4 O     2.34379   -0.00018   -1.01944
  5 O     0.00000   -0.00655    0.69907
  6 O    -0.00000    0.00318   -1.94437
  7 Ti    0.00000   -0.00118    2.36321
  8 Ti   -0.00000    0.09394   -0.32288
  9 O    -0.66723    0.00931   -0.07954
 10 O     0.66723    0.00931   -0.07954
 11 O    -0.00000    0.01886   -1.22919
 12 O     0.00000   -0.00746    0.11985
 13 Ti   -0.00000    0.02755   -0.21491
 14 Ti    0.00000   -0.05594   -0.17591
 15 O     0.04229    0.01142    0.02038
 16 O    -0.04229    0.01142    0.02038
 17 O    -0.00000    0.03418    0.41627
 18 O    -0.00000    0.07706    0.30784
 19 Ti    0.00000   -0.03408   -0.19301
 20 Ti    0.00000   -0.53742   -0.75338
 21 O    -0.27583    0.04147    0.14182
 22 O     0.27583    0.04147    0.14182
 23 O    -0.00000    0.15599   -0.01919
 24 O    -0.00000    0.00096    1.97936
 25 Ti   -0.00000    0.00022   -3.01395
 26 Ti    0.00000   -0.00002    3.24573
 27 O    -2.34338    0.00052   -1.01912
 28 O     2.34338    0.00052   -1.01912
 29 O    -0.00000    0.00576    0.68332
 30 O    -0.00000    0.00290   -1.94245
 31 Ti   -0.00000    0.00979    2.37883
 32 Ti    0.00000   -0.03580   -0.32647
 33 O    -0.70333    0.00553   -0.05658
 34 O     0.70333    0.00553   -0.05658
 35 O    -0.00000    0.02486   -1.22209
 36 O     0.00000   -0.01482    0.16553
 37 Ti    0.00000   -0.01957   -0.25202
 38 Ti   -0.00000    0.01858   -0.17406
 39 O     0.02389   -0.00342    0.01970
 40 O    -0.02389   -0.00342    0.01970
 41 O     0.00000   -0.01087    0.38890
 42 O     0.00000   -0.00580    0.34400
 43 Ti    0.00000   -0.21323   -0.33703
 44 Ti    0.00000   -0.35092    1.66495
 45 O    -0.31548    1.20361   -0.18778
 46 O     0.31548    1.20361   -0.18778
 47 O    -0.00000    0.04432    0.14795
 48 O    -0.00000    0.00061    1.98228
 49 Ti    0.00000   -0.00253   -3.01697
 50 Ti   -0.00000    0.00159    3.24662
 51 O    -2.34338   -0.00024   -1.01899
 52 O     2.34338   -0.00024   -1.01899
 53 O    -0.00000    0.01455    0.70292
 54 O     0.00000   -0.00018   -1.94348
 55 Ti    0.00000   -0.00373    2.38014
 56 Ti    0.00000   -0.05548   -0.38659
 57 O    -0.70562    0.02577   -0.04829
 58 O     0.70562    0.02577   -0.04829
 59 O    -0.00000    0.04069   -1.24739
 60 O    -0.00000    0.02802    0.11342
 61 Ti   -0.00000    0.00643   -0.27513
 62 Ti   -0.00000    0.03167   -0.20677
 63 O     0.04475    0.01368    0.02361
 64 O    -0.04475    0.01368    0.02361
 65 O     0.00000   -0.04574    0.53810
 66 O     0.00000   -0.09825    0.32355
 67 Ti   -0.00000    0.30408   -0.22362
 68 Ti   -0.00000    0.88668   -0.64109
 69 O    -0.86070   -1.24208    0.53051
 70 O     0.86070   -1.24208    0.53051
 71 O     0.00000   -0.21057   -0.12569
 72 O     0.00000   -2.70381    2.62729
 73 N    -0.00000    4.65712    0.31285
 74 O     0.00000   -1.07979   -2.59508
 75 N     0.00000   -0.87518   -2.39909

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.349285   25.612100    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.641790   24.428324    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.465535   24.173459    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.653774   23.799624    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:47:16  -1.73   +inf  -618.496149    4      1      
iter:   2  19:49:27  -2.25  -2.65  -618.523673    4      1      
iter:   3  19:51:39  -2.65  -2.49  -618.356068    4      1      
iter:   4  19:53:50  -2.90  -2.93  -618.299637    4      1      
iter:   5  19:56:01  -3.04  -3.21  -618.295073    3      1      
iter:   6  19:58:11  -3.03  -3.25  -618.279463    3      1      
iter:   7  20:00:21  -2.89  -3.29  -618.288803    4      1      
iter:   8  20:02:32  -3.64  -3.21  -618.279144    3      1      
iter:   9  20:04:43  -4.00  -3.48  -618.268958    3      1      
iter:  10  20:06:53  -4.31  -3.53  -618.277529    3      1      
iter:  11  20:09:04  -4.25  -3.67  -618.270934    3      1      
iter:  12  20:11:15  -4.27  -3.82  -618.271760    2      1      
iter:  13  20:13:26  -4.73  -4.05  -618.271788    2      1      
iter:  14  20:15:37  -5.12  -4.10  -618.272755    3      1      
iter:  15  20:17:49  -5.13  -4.37  -618.272250    2      1      
iter:  16  20:19:59  -5.34  -4.40  -618.272528    2      1      
iter:  17  20:22:09  -5.50  -4.46  -618.272234    2      1      
iter:  18  20:24:20  -5.82  -4.52  -618.272470    2      1      
iter:  19  20:26:30  -6.23  -4.69  -618.272566    2      1      
iter:  20  20:28:39  -6.27  -4.80  -618.272681    2      1      
iter:  21  20:30:50  -6.58  -5.10  -618.272813    2      1      
iter:  22  20:33:03  -6.87  -5.11  -618.272610    2      1      
iter:  23  20:35:13  -6.95  -5.09  -618.272754    2      1      
iter:  24  20:37:23  -7.15  -5.29  -618.272737    2      1      
iter:  25  20:39:34  -7.17  -5.45  -618.272701    2      1      
iter:  26  20:41:44  -7.48  -5.50  -618.272726    2      1      

Converged after 26 iterations.

Dipole moment: (-53.275356, -47.004105, -0.567121) |e|*Ang

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

Kinetic:       +653.894119
Potential:     -813.340394
External:        +0.000000
XC:            -490.759126
Entropy (-ST):   -0.484057
Local:          +32.174703
--------------------------
Free energy:   -618.514755
Extrapolated:  -618.272726

Fermi level: -7.27531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.45050    0.18938
  0   298     -7.29774    0.12352
  0   299     -7.24540    0.09462
  0   300     -6.13010    0.00000

  1   297     -7.50468    0.40371
  1   298     -7.31819    0.26916
  1   299     -7.29656    0.24575
  1   300     -5.90224    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00000    1.98163
  1 Ti   -0.00000    0.00066   -3.02920
  2 Ti    0.00000   -0.00096    3.24726
  3 O    -2.34372   -0.00018   -1.01949
  4 O     2.34372   -0.00018   -1.01949
  5 O     0.00000   -0.00655    0.69911
  6 O    -0.00000    0.00319   -1.94447
  7 Ti    0.00000   -0.00119    2.36351
  8 Ti   -0.00000    0.09394   -0.32266
  9 O    -0.66723    0.00936   -0.07950
 10 O     0.66723    0.00936   -0.07950
 11 O    -0.00000    0.01882   -1.22967
 12 O     0.00000   -0.00770    0.12068
 13 Ti   -0.00000    0.02342   -0.21736
 14 Ti    0.00000   -0.05520   -0.17217
 15 O     0.04364    0.01103    0.01999
 16 O    -0.04364    0.01103    0.01999
 17 O    -0.00000    0.03335    0.43396
 18 O    -0.00000    0.07682    0.30938
 19 Ti    0.00000   -0.04296   -0.19869
 20 Ti    0.00000   -0.55623   -0.84483
 21 O    -0.28188    0.05136    0.15101
 22 O     0.28188    0.05136    0.15101
 23 O    -0.00000    0.16058   -0.00928
 24 O    -0.00000    0.00095    1.97928
 25 Ti   -0.00000    0.00027   -3.01431
 26 Ti    0.00000   -0.00003    3.24556
 27 O    -2.34332    0.00052   -1.01917
 28 O     2.34332    0.00052   -1.01917
 29 O    -0.00000    0.00572    0.68323
 30 O    -0.00000    0.00289   -1.94254
 31 Ti   -0.00000    0.00980    2.37918
 32 Ti    0.00000   -0.03572   -0.32587
 33 O    -0.70324    0.00548   -0.05650
 34 O     0.70324    0.00548   -0.05650
 35 O    -0.00000    0.02492   -1.22248
 36 O     0.00000   -0.01530    0.16522
 37 Ti    0.00000   -0.01374   -0.25456
 38 Ti   -0.00000    0.01822   -0.17177
 39 O     0.02564   -0.00352    0.01891
 40 O    -0.02564   -0.00352    0.01891
 41 O     0.00000   -0.01163    0.38698
 42 O     0.00000   -0.00600    0.34609
 43 Ti    0.00000   -0.20401   -0.34915
 44 Ti    0.00000   -0.26566    1.62501
 45 O    -0.32751    1.18920   -0.17475
 46 O     0.32751    1.18920   -0.17475
 47 O    -0.00000    0.03452    0.14640
 48 O    -0.00000    0.00062    1.98220
 49 Ti    0.00000   -0.00255   -3.01731
 50 Ti   -0.00000    0.00158    3.24644
 51 O    -2.34332   -0.00024   -1.01905
 52 O     2.34332   -0.00024   -1.01905
 53 O    -0.00000    0.01456    0.70286
 54 O     0.00000   -0.00018   -1.94357
 55 Ti    0.00000   -0.00377    2.38044
 56 Ti    0.00000   -0.05545   -0.38616
 57 O    -0.70562    0.02572   -0.04822
 58 O     0.70562    0.02572   -0.04822
 59 O    -0.00000    0.04072   -1.24765
 60 O    -0.00000    0.02892    0.11346
 61 Ti   -0.00000    0.00602   -0.27439
 62 Ti   -0.00000    0.03114   -0.20721
 63 O     0.04509    0.01433    0.02319
 64 O    -0.04509    0.01433    0.02319
 65 O     0.00000   -0.04498    0.53897
 66 O     0.00000   -0.09705    0.32585
 67 Ti   -0.00000    0.30348   -0.22741
 68 Ti   -0.00000    0.87083   -0.64395
 69 O    -0.85932   -1.23288    0.52928
 70 O     0.85932   -1.23288    0.52928
 71 O     0.00000   -0.20510   -0.12698
 72 O     0.00000   -1.87450    0.30957
 73 N    -0.00000    3.43226    2.39475
 74 O     0.00000   -1.05263   -2.77044
 75 N     0.00000   -0.59505   -1.92119

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.333794   25.612766    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.679758   24.440912    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.454644   24.152853    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.659705   23.780138    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:04:34  -1.98   +inf  -619.122992    4      1      
iter:   2  21:06:47  -2.24  -2.49  -618.762722    4      1      
iter:   3  21:08:58  -2.78  -2.49  -618.650635    4      1      
iter:   4  21:11:10  -3.16  -2.92  -618.579483    3      1      
iter:   5  21:13:20  -3.22  -3.17  -618.594610    3      1      
iter:   6  21:15:29  -3.30  -3.07  -618.555829    3      1      
iter:   7  21:17:39  -3.41  -3.11  -618.598087    4      1      
iter:   8  21:19:49  -3.72  -3.10  -618.581723    3      1      
iter:   9  21:21:59  -3.84  -3.19  -618.550699    4      1      
iter:  10  21:24:09  -4.01  -3.53  -618.551039    3      1      
iter:  11  21:26:19  -4.37  -3.80  -618.551997    3      1      
iter:  12  21:28:15  -4.74  -3.89  -618.553266    3      1      
iter:  13  21:30:21  -5.10  -4.14  -618.553434    2      1      
iter:  14  21:32:31  -5.17  -4.47  -618.553816    2      1      
iter:  15  21:34:40  -5.72  -4.49  -618.553680    2      1      
iter:  16  21:36:49  -5.82  -4.68  -618.553707    2      1      
iter:  17  21:38:59  -5.98  -4.77  -618.553482    2      1      
iter:  18  21:41:08  -6.16  -4.82  -618.553655    2      1      
iter:  19  21:43:18  -6.31  -4.89  -618.553724    1      1      
iter:  20  21:45:26  -6.43  -4.94  -618.553770    2      1      
iter:  21  21:47:36  -6.81  -5.16  -618.553740    2      1      
iter:  22  21:49:45  -6.95  -5.24  -618.553729    2      1      
iter:  23  21:51:55  -7.02  -5.28  -618.553735    2      1      
iter:  24  21:54:05  -7.16  -5.47  -618.553672    2      1      
iter:  25  21:56:16  -7.43  -5.50  -618.553719    2      1      

Converged after 25 iterations.

Dipole moment: (-53.275634, -47.031238, -0.502732) |e|*Ang

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

Kinetic:       +654.049372
Potential:     -813.508320
External:        +0.000000
XC:            -491.042212
Entropy (-ST):   -0.461258
Local:          +32.178069
--------------------------
Free energy:   -618.784348
Extrapolated:  -618.553719

Fermi level: -7.21536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.39113    0.18954
  0   298     -7.22442    0.11614
  0   299     -7.18734    0.09565
  0   300     -6.07082    0.00000

  1   297     -7.44624    0.40427
  1   298     -7.26033    0.27137
  1   299     -7.22300    0.23071
  1   300     -5.84296    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00000    1.98077
  1 Ti   -0.00000    0.00065   -3.02927
  2 Ti    0.00000   -0.00095    3.24935
  3 O    -2.34422   -0.00017   -1.01989
  4 O     2.34422   -0.00017   -1.01989
  5 O     0.00000   -0.00655    0.69956
  6 O    -0.00000    0.00321   -1.94478
  7 Ti    0.00000   -0.00119    2.36444
  8 Ti   -0.00000    0.09393   -0.32408
  9 O    -0.66758    0.00939   -0.07942
 10 O     0.66758    0.00939   -0.07942
 11 O    -0.00000    0.01885   -1.22940
 12 O     0.00000   -0.00848    0.12422
 13 Ti   -0.00000    0.02048   -0.22502
 14 Ti    0.00000   -0.05487   -0.17898
 15 O     0.04376    0.01103    0.02130
 16 O    -0.04376    0.01103    0.02130
 17 O    -0.00000    0.03260    0.45548
 18 O    -0.00000    0.07710    0.32409
 19 Ti    0.00000   -0.05210   -0.22310
 20 Ti    0.00000   -0.57022   -0.91805
 21 O    -0.28461    0.06023    0.16400
 22 O     0.28461    0.06023    0.16400
 23 O    -0.00000    0.16301    0.01163
 24 O    -0.00000    0.00095    1.97840
 25 Ti   -0.00000    0.00032   -3.01435
 26 Ti    0.00000   -0.00003    3.24763
 27 O    -2.34383    0.00052   -1.01956
 28 O     2.34383    0.00052   -1.01956
 29 O    -0.00000    0.00569    0.68363
 30 O    -0.00000    0.00288   -1.94284
 31 Ti   -0.00000    0.00983    2.38012
 32 Ti    0.00000   -0.03568   -0.32718
 33 O    -0.70358    0.00546   -0.05638
 34 O     0.70358    0.00546   -0.05638
 35 O    -0.00000    0.02499   -1.22214
 36 O     0.00000   -0.01559    0.16806
 37 Ti    0.00000   -0.00673   -0.26052
 38 Ti   -0.00000    0.01804   -0.17988
 39 O     0.02580   -0.00368    0.01997
 40 O    -0.02580   -0.00368    0.01997
 41 O     0.00000   -0.01269    0.38816
 42 O     0.00000   -0.00766    0.36086
 43 Ti    0.00000   -0.19426   -0.37686
 44 Ti    0.00000   -0.19602    1.57468
 45 O    -0.32570    1.17575   -0.16975
 46 O     0.32570    1.17575   -0.16975
 47 O    -0.00000    0.02592    0.15395
 48 O    -0.00000    0.00062    1.98133
 49 Ti    0.00000   -0.00259   -3.01734
 50 Ti   -0.00000    0.00158    3.24851
 51 O    -2.34383   -0.00024   -1.01945
 52 O     2.34383   -0.00024   -1.01945
 53 O    -0.00000    0.01458    0.70323
 54 O     0.00000   -0.00019   -1.94389
 55 Ti    0.00000   -0.00380    2.38136
 56 Ti    0.00000   -0.05544   -0.38745
 57 O    -0.70603    0.02570   -0.04810
 58 O     0.70603    0.02570   -0.04810
 59 O    -0.00000    0.04074   -1.24740
 60 O    -0.00000    0.03006    0.11640
 61 Ti   -0.00000    0.00318   -0.27769
 62 Ti   -0.00000    0.03123   -0.21521
 63 O     0.04442    0.01441    0.02429
 64 O    -0.04442    0.01441    0.02429
 65 O     0.00000   -0.04370    0.54838
 66 O     0.00000   -0.09613    0.33931
 67 Ti   -0.00000    0.30347   -0.24797
 68 Ti   -0.00000    0.85396   -0.65949
 69 O    -0.85519   -1.22310    0.53140
 70 O     0.85519   -1.22310    0.53140
 71 O     0.00000   -0.19833   -0.11750
 72 O     0.00000   -1.45727   -0.27661
 73 N    -0.00000    2.67423    2.63745
 74 O     0.00000   -0.90678   -2.74648
 75 N     0.00000   -0.50146   -1.34565

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.319549   25.609259    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.716340   24.457091    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.442938   24.128906    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.667812   23.763234    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:08:38  -1.96   +inf  -619.407843    4      1      
iter:   2  22:10:48  -2.25  -2.49  -618.951890    4      1      
iter:   3  22:12:59  -2.79  -2.50  -618.915775    3      1      
iter:   4  22:15:09  -3.15  -2.87  -618.817494    3      1      
iter:   5  22:17:18  -3.36  -3.21  -618.834374    3      1      
iter:   6  22:19:28  -3.45  -3.16  -618.791716    3      1      
iter:   7  22:21:37  -3.41  -3.14  -618.865827    4      1      
iter:   8  22:23:47  -3.75  -3.02  -618.857386    2      1      
iter:   9  22:25:55  -3.71  -3.03  -618.800405    4      1      
iter:  10  22:28:06  -3.98  -3.79  -618.797574    2      1      
iter:  11  22:30:14  -4.38  -3.78  -618.804849    3      1      
iter:  12  22:32:24  -4.36  -3.73  -618.793471    3      1      
iter:  13  22:34:33  -4.97  -3.65  -618.796396    3      1      
iter:  14  22:36:43  -5.36  -3.87  -618.799308    3      1      
iter:  15  22:38:53  -5.30  -4.23  -618.800817    2      1      
iter:  16  22:41:02  -5.84  -4.33  -618.800787    2      1      
iter:  17  22:43:12  -5.99  -4.38  -618.800493    2      1      
iter:  18  22:45:22  -5.96  -4.46  -618.799554    2      1      
iter:  19  22:47:30  -6.26  -4.62  -618.800122    2      1      
iter:  20  22:49:41  -6.38  -4.72  -618.799871    2      1      
iter:  21  22:51:52  -6.35  -4.80  -618.800157    2      1      
iter:  22  22:54:01  -6.57  -4.96  -618.800167    2      1      
iter:  23  22:56:10  -6.85  -5.09  -618.800003    2      1      
iter:  24  22:58:20  -7.21  -5.34  -618.800001    2      1      
iter:  25  23:00:27  -7.39  -5.37  -618.799989    2      1      
iter:  26  23:02:27  -7.46  -5.45  -618.799985    1      1      

Converged after 26 iterations.

Dipole moment: (-53.275959, -47.063720, -0.418392) |e|*Ang

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

Kinetic:       +654.545767
Potential:     -813.941108
External:        +0.000000
XC:            -491.370555
Entropy (-ST):   -0.445890
Local:          +32.188855
--------------------------
Free energy:   -619.022930
Extrapolated:  -618.799985

Fermi level: -7.13679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.31337    0.18976
  0   298     -7.13749    0.11150
  0   299     -7.11190    0.09736
  0   300     -5.99318    0.00000

  1   297     -7.36939    0.40489
  1   298     -7.18507    0.27485
  1   299     -7.13585    0.22118
  1   300     -5.76531    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00000    1.97971
  1 Ti   -0.00000    0.00064   -3.02937
  2 Ti    0.00000   -0.00095    3.25195
  3 O    -2.34498   -0.00017   -1.02052
  4 O     2.34498   -0.00017   -1.02052
  5 O     0.00000   -0.00656    0.70011
  6 O    -0.00000    0.00325   -1.94514
  7 Ti    0.00000   -0.00127    2.36576
  8 Ti   -0.00000    0.09384   -0.32667
  9 O    -0.66819    0.00941   -0.07911
 10 O     0.66819    0.00941   -0.07911
 11 O    -0.00000    0.01892   -1.22867
 12 O     0.00000   -0.00964    0.12982
 13 Ti   -0.00000    0.01812   -0.23677
 14 Ti    0.00000   -0.05505   -0.19213
 15 O     0.04344    0.01107    0.02358
 16 O    -0.04344    0.01107    0.02358
 17 O    -0.00000    0.03178    0.48143
 18 O    -0.00000    0.07789    0.34582
 19 Ti    0.00000   -0.06143   -0.25605
 20 Ti    0.00000   -0.58693   -0.98920
 21 O    -0.28653    0.06785    0.17719
 22 O     0.28653    0.06785    0.17719
 23 O    -0.00000    0.16650    0.03541
 24 O    -0.00000    0.00095    1.97731
 25 Ti   -0.00000    0.00037   -3.01448
 26 Ti    0.00000   -0.00003    3.25022
 27 O    -2.34459    0.00052   -1.02019
 28 O     2.34459    0.00052   -1.02019
 29 O    -0.00000    0.00567    0.68419
 30 O    -0.00000    0.00287   -1.94317
 31 Ti   -0.00000    0.00980    2.38132
 32 Ti    0.00000   -0.03562   -0.32982
 33 O    -0.70421    0.00544   -0.05606
 34 O     0.70421    0.00544   -0.05606
 35 O    -0.00000    0.02507   -1.22129
 36 O     0.00000   -0.01573    0.17325
 37 Ti   -0.00000    0.00077   -0.27021
 38 Ti   -0.00000    0.01829   -0.19468
 39 O     0.02537   -0.00390    0.02194
 40 O    -0.02537   -0.00390    0.02194
 41 O     0.00000   -0.01381    0.39214
 42 O     0.00000   -0.00965    0.38313
 43 Ti    0.00000   -0.18779   -0.41342
 44 Ti    0.00000   -0.13701    1.48688
 45 O    -0.32173    1.16601   -0.16401
 46 O     0.32173    1.16601   -0.16401
 47 O    -0.00000    0.01842    0.16811
 48 O    -0.00000    0.00062    1.98027
 49 Ti    0.00000   -0.00262   -3.01745
 50 Ti   -0.00000    0.00158    3.25112
 51 O    -2.34459   -0.00024   -1.02008
 52 O     2.34459   -0.00024   -1.02008
 53 O    -0.00000    0.01459    0.70371
 54 O     0.00000   -0.00021   -1.94424
 55 Ti    0.00000   -0.00370    2.38265
 56 Ti    0.00000   -0.05541   -0.38989
 57 O    -0.70670    0.02569   -0.04776
 58 O     0.70670    0.02569   -0.04776
 59 O    -0.00000    0.04075   -1.24669
 60 O    -0.00000    0.03137    0.12149
 61 Ti    0.00000   -0.00070   -0.28505
 62 Ti   -0.00000    0.03162   -0.22844
 63 O     0.04336    0.01434    0.02620
 64 O    -0.04336    0.01434    0.02620
 65 O     0.00000   -0.04239    0.56433
 66 O     0.00000   -0.09601    0.35976
 67 Ti   -0.00000    0.30757   -0.27783
 68 Ti   -0.00000    0.84320   -0.68304
 69 O    -0.85120   -1.21738    0.53718
 70 O     0.85120   -1.21738    0.53718
 71 O     0.00000   -0.19381   -0.10424
 72 O     0.00000   -1.05184   -0.49362
 73 N    -0.00000    2.12796    2.34596
 74 O     0.00000   -0.84810   -2.84673
 75 N     0.00000   -0.57752   -0.77506

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.306598   25.605158    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.753824   24.471051    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.429278   24.099491    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.677050   23.749752    ( 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  23:08:52  -1.95   +inf  -619.659747    5      1      
iter:   2  23:11:03  -2.25  -2.49  -619.115683    4      1      
iter:   3  23:13:14  -2.80  -2.53  -619.149943    3      1      
iter:   4  23:15:24  -3.12  -2.84  -619.026376    3      1      
iter:   5  23:17:34  -3.41  -3.20  -619.041509    3      1      
iter:   6  23:19:43  -3.35  -3.25  -619.001766    3      1      
iter:   7  23:21:53  -3.38  -3.01  -619.070643    3      1      
iter:   8  23:24:02  -3.73  -3.08  -619.063429    3      1      
iter:   9  23:26:11  -3.96  -3.10  -619.017149    3      1      
iter:  10  23:28:20  -4.07  -3.78  -619.013470    3      1      
iter:  11  23:30:29  -4.32  -3.81  -619.018669    3      1      
iter:  12  23:32:38  -4.48  -3.85  -619.009656    3      1      
iter:  13  23:34:49  -4.92  -3.73  -619.015387    3      1      
iter:  14  23:36:58  -5.27  -4.12  -619.014618    2      1      
iter:  15  23:39:08  -5.04  -4.29  -619.015849    3      1      
iter:  16  23:41:02  -5.80  -4.39  -619.015560    2      1      
iter:  17  23:42:50  -5.87  -4.45  -619.015153    2      1      
iter:  18  23:44:38  -6.18  -4.58  -619.015035    2      1      
iter:  19  23:46:27  -6.15  -4.76  -619.014956    2      1      
iter:  20  23:48:15  -6.41  -4.99  -619.015218    2      1      
iter:  21  23:50:04  -6.43  -5.03  -619.014999    2      1      
iter:  22  23:51:52  -6.99  -5.14  -619.015018    2      1      
iter:  23  23:53:41  -6.93  -5.18  -619.015048    2      1      
iter:  24  23:55:31  -7.15  -5.33  -619.015022    2      1      
iter:  25  23:57:16  -7.21  -5.44  -619.015012    2      1      
iter:  26  23:58:58  -7.60  -5.50  -619.014991    2      1      

Converged after 26 iterations.

Dipole moment: (-53.276363, -47.087798, -0.332615) |e|*Ang

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

Kinetic:       +655.303916
Potential:     -814.572667
External:        +0.000000
XC:            -491.727949
Entropy (-ST):   -0.435289
Local:          +32.199353
--------------------------
Free energy:   -619.232636
Extrapolated:  -619.014991

Fermi level: -7.05692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.23436    0.19000
  0   298     -7.05159    0.10815
  0   299     -7.03654    0.09983
  0   300     -5.91423    0.00000

  1   297     -7.29157    0.40562
  1   298     -7.10982    0.27966
  1   299     -7.04970    0.21420
  1   300     -5.68636    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00000    1.97913
  1 Ti   -0.00000    0.00062   -3.02953
  2 Ti    0.00000   -0.00096    3.25480
  3 O    -2.34570   -0.00017   -1.02102
  4 O     2.34570   -0.00017   -1.02102
  5 O     0.00000   -0.00656    0.70093
  6 O    -0.00000    0.00329   -1.94536
  7 Ti    0.00000   -0.00134    2.36664
  8 Ti   -0.00000    0.09375   -0.33159
  9 O    -0.66930    0.00944   -0.07879
 10 O     0.66930    0.00944   -0.07879
 11 O    -0.00000    0.01905   -1.22755
 12 O     0.00000   -0.01118    0.13800
 13 Ti   -0.00000    0.01548   -0.25360
 14 Ti    0.00000   -0.05544   -0.21155
 15 O     0.04305    0.01129    0.02705
 16 O    -0.04305    0.01129    0.02705
 17 O    -0.00000    0.03151    0.51535
 18 O    -0.00000    0.07991    0.37516
 19 Ti    0.00000   -0.07190   -0.29418
 20 Ti    0.00000   -0.61517   -1.07066
 21 O    -0.28912    0.07660    0.19097
 22 O     0.28912    0.07660    0.19097
 23 O    -0.00000    0.17395    0.06005
 24 O    -0.00000    0.00095    1.97669
 25 Ti   -0.00000    0.00041   -3.01467
 26 Ti    0.00000   -0.00003    3.25304
 27 O    -2.34531    0.00053   -1.02068
 28 O     2.34531    0.00053   -1.02068
 29 O    -0.00000    0.00565    0.68505
 30 O    -0.00000    0.00287   -1.94337
 31 Ti   -0.00000    0.00973    2.38209
 32 Ti    0.00000   -0.03559   -0.33490
 33 O    -0.70534    0.00545   -0.05571
 34 O     0.70534    0.00545   -0.05571
 35 O    -0.00000    0.02514   -1.21996
 36 O     0.00000   -0.01591    0.18110
 37 Ti   -0.00000    0.01010   -0.28455
 38 Ti   -0.00000    0.01889   -0.21630
 39 O     0.02475   -0.00418    0.02512
 40 O    -0.02475   -0.00418    0.02512
 41 O     0.00000   -0.01530    0.39946
 42 O     0.00000   -0.01261    0.41376
 43 Ti    0.00000   -0.18501   -0.45684
 44 Ti    0.00000   -0.07753    1.34265
 45 O    -0.32189    1.15706   -0.14788
 46 O     0.32189    1.15706   -0.14788
 47 O    -0.00000    0.00973    0.18776
 48 O    -0.00000    0.00062    1.97968
 49 Ti    0.00000   -0.00264   -3.01762
 50 Ti   -0.00000    0.00158    3.25397
 51 O    -2.34532   -0.00025   -1.02057
 52 O     2.34532   -0.00025   -1.02057
 53 O    -0.00000    0.01460    0.70445
 54 O     0.00000   -0.00024   -1.94447
 55 Ti    0.00000   -0.00356    2.38347
 56 Ti    0.00000   -0.05537   -0.39467
 57 O    -0.70788    0.02567   -0.04739
 58 O     0.70788    0.02567   -0.04739
 59 O    -0.00000    0.04075   -1.24574
 60 O    -0.00000    0.03306    0.12906
 61 Ti    0.00000   -0.00579   -0.29641
 62 Ti   -0.00000    0.03208   -0.24673
 63 O     0.04203    0.01404    0.02922
 64 O    -0.04203    0.01404    0.02922
 65 O     0.00000   -0.04104    0.58697
 66 O     0.00000   -0.09671    0.38715
 67 Ti   -0.00000    0.31707   -0.31515
 68 Ti   -0.00000    0.83818   -0.71225
 69 O    -0.84799   -1.21594    0.54694
 70 O     0.84799   -1.21594    0.54694
 71 O     0.00000   -0.19183   -0.09076
 72 O     0.00000   -0.59776   -0.73854
 73 N    -0.00000    1.45148    2.40792
 74 O     0.00000   -0.65868   -2.80968
 75 N     0.00000   -0.43795   -0.43906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.296731   25.599201    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.788754   24.487642    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.415494   24.066233    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.688539   23.737488    ( 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  00:03:15  -1.95   +inf  -619.822312    4      1      
iter:   2  00:05:03  -2.27  -2.51  -619.292813    3      1      
iter:   3  00:06:52  -2.80  -2.54  -619.344148    3      1      
iter:   4  00:08:40  -3.11  -2.83  -619.212708    3      1      
iter:   5  00:10:30  -3.45  -3.18  -619.222343    3      1      
iter:   6  00:12:19  -3.54  -3.28  -619.197846    3      1      
iter:   7  00:14:08  -3.53  -3.26  -619.237138    3      1      
iter:   8  00:15:57  -3.79  -3.21  -619.228928    3      1      
iter:   9  00:17:46  -4.00  -3.30  -619.205880    3      1      
iter:  10  00:19:36  -4.29  -3.84  -619.206614    2      1      
iter:  11  00:21:26  -4.61  -3.96  -619.205681    3      1      
iter:  12  00:23:16  -4.81  -4.13  -619.205342    2      1      
iter:  13  00:25:05  -5.26  -4.15  -619.205731    2      1      
iter:  14  00:26:54  -5.49  -4.24  -619.205602    2      1      
iter:  15  00:28:44  -5.45  -4.34  -619.207742    2      1      
iter:  16  00:30:34  -5.84  -4.27  -619.206681    2      1      
iter:  17  00:32:23  -6.22  -4.64  -619.206611    2      1      
iter:  18  00:34:12  -6.29  -4.67  -619.206376    2      1      
iter:  19  00:36:01  -6.40  -4.77  -619.206350    2      1      
iter:  20  00:37:50  -6.35  -4.85  -619.206186    2      1      
iter:  21  00:39:39  -6.66  -5.04  -619.206180    2      1      
iter:  22  00:41:26  -6.87  -5.23  -619.206238    1      1      
iter:  23  00:43:10  -6.94  -5.31  -619.206142    1      1      
iter:  24  00:44:53  -7.24  -5.43  -619.206198    2      1      
iter:  25  00:46:38  -7.39  -5.45  -619.206187    2      1      
iter:  26  00:48:22  -7.42  -5.51  -619.206166    2      1      

Converged after 26 iterations.

Dipole moment: (-53.276735, -47.112239, -0.236844) |e|*Ang

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

Kinetic:       +656.052099
Potential:     -815.167896
External:        +0.000000
XC:            -492.081873
Entropy (-ST):   -0.428474
Local:          +32.205741
--------------------------
Free energy:   -619.420403
Extrapolated:  -619.206166

Fermi level: -6.96764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.14608    0.19027
  0   298     -6.95778    0.10564
  0   299     -6.95184    0.10235
  0   300     -5.82610    0.00000

  1   297     -7.20424    0.40631
  1   298     -7.02513    0.28439
  1   299     -6.95568    0.20895
  1   300     -5.59823    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00000    1.97799
  1 Ti   -0.00000    0.00060   -3.02993
  2 Ti    0.00000   -0.00096    3.25784
  3 O    -2.34646   -0.00017   -1.02166
  4 O     2.34646   -0.00017   -1.02166
  5 O     0.00000   -0.00656    0.70146
  6 O    -0.00000    0.00333   -1.94590
  7 Ti    0.00000   -0.00139    2.36780
  8 Ti   -0.00000    0.09367   -0.33638
  9 O    -0.67044    0.00946   -0.07844
 10 O     0.67044    0.00946   -0.07844
 11 O    -0.00000    0.01920   -1.22627
 12 O     0.00000   -0.01279    0.14636
 13 Ti   -0.00000    0.01365   -0.27071
 14 Ti    0.00000   -0.05579   -0.23230
 15 O     0.04229    0.01146    0.03063
 16 O    -0.04229    0.01146    0.03063
 17 O    -0.00000    0.03095    0.54680
 18 O    -0.00000    0.08168    0.40480
 19 Ti    0.00000   -0.07977   -0.33318
 20 Ti    0.00000   -0.63722   -1.13883
 21 O    -0.29036    0.08327    0.20404
 22 O     0.29036    0.08327    0.20404
 23 O    -0.00000    0.18015    0.08544
 24 O    -0.00000    0.00094    1.97553
 25 Ti   -0.00000    0.00046   -3.01510
 26 Ti    0.00000   -0.00003    3.25604
 27 O    -2.34608    0.00053   -1.02133
 28 O     2.34608    0.00053   -1.02133
 29 O    -0.00000    0.00564    0.68563
 30 O    -0.00000    0.00286   -1.94385
 31 Ti   -0.00000    0.00965    2.38314
 32 Ti    0.00000   -0.03559   -0.33986
 33 O    -0.70651    0.00545   -0.05533
 34 O     0.70651    0.00545   -0.05533
 35 O    -0.00000    0.02520   -1.21844
 36 O     0.00000   -0.01601    0.18911
 37 Ti   -0.00000    0.01913   -0.29869
 38 Ti   -0.00000    0.01952   -0.23897
 39 O     0.02375   -0.00448    0.02837
 40 O    -0.02375   -0.00448    0.02837
 41 O     0.00000   -0.01653    0.40635
 42 O     0.00000   -0.01503    0.44475
 43 Ti    0.00000   -0.18480   -0.50142
 44 Ti    0.00000   -0.02603    1.15004
 45 O    -0.31808    1.14878   -0.13553
 46 O     0.31808    1.14878   -0.13553
 47 O    -0.00000    0.00306    0.21108
 48 O    -0.00000    0.00062    1.97854
 49 Ti    0.00000   -0.00267   -3.01803
 50 Ti   -0.00000    0.00158    3.25701
 51 O    -2.34609   -0.00026   -1.02122
 52 O     2.34609   -0.00026   -1.02122
 53 O    -0.00000    0.01461    0.70492
 54 O     0.00000   -0.00027   -1.94501
 55 Ti    0.00000   -0.00344    2.38456
 56 Ti    0.00000   -0.05533   -0.39934
 57 O    -0.70907    0.02565   -0.04701
 58 O     0.70907    0.02565   -0.04701
 59 O    -0.00000    0.04076   -1.24464
 60 O    -0.00000    0.03473    0.13688
 61 Ti    0.00000   -0.01153   -0.30823
 62 Ti   -0.00000    0.03252   -0.26654
 63 O     0.04047    0.01379    0.03239
 64 O    -0.04047    0.01379    0.03239
 65 O     0.00000   -0.03974    0.60991
 66 O     0.00000   -0.09778    0.41531
 67 Ti   -0.00000    0.32659   -0.35496
 68 Ti   -0.00000    0.83501   -0.74281
 69 O    -0.84293   -1.21316    0.55787
 70 O     0.84293   -1.21316    0.55787
 71 O     0.00000   -0.19085   -0.07418
 72 O     0.00000   -0.34797   -0.68901
 73 N    -0.00000    1.26912    2.02932
 74 O     0.00000   -0.48837   -2.65217
 75 N     0.00000   -0.63741    0.05316

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    1.289391   25.593569    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.824114   24.500945    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.402503   24.033200    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.699320   23.730207    ( 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  00:56:43  -1.99   +inf  -620.037288    4      1      
iter:   2  00:58:33  -2.32  -2.51  -619.395127    4      1      
iter:   3  01:00:22  -2.86  -2.61  -619.510868    3      1      
iter:   4  01:02:11  -3.09  -2.81  -619.358893    3      1      
iter:   5  01:04:00  -3.47  -3.14  -619.379747    3      1      
iter:   6  01:05:48  -3.37  -3.29  -619.354823    4      1      
iter:   7  01:07:37  -3.31  -3.17  -619.393586    3      1      
iter:   8  01:09:25  -3.76  -3.21  -619.391526    3      1      
iter:   9  01:11:15  -4.14  -3.24  -619.363259    3      1      
iter:  10  01:13:05  -4.13  -3.72  -619.358236    3      1      
iter:  11  01:14:54  -4.41  -3.88  -619.361647    3      1      
iter:  12  01:16:43  -4.54  -3.97  -619.354532    3      1      
iter:  13  01:18:32  -4.94  -3.75  -619.359506    3      1      
iter:  14  01:20:21  -5.26  -4.15  -619.359336    3      1      
iter:  15  01:22:11  -5.01  -4.37  -619.361156    3      1      
iter:  16  01:24:00  -5.73  -4.36  -619.360507    2      1      
iter:  17  01:25:49  -6.00  -4.51  -619.360204    2      1      
iter:  18  01:27:38  -6.20  -4.62  -619.359834    2      1      
iter:  19  01:29:28  -6.23  -4.78  -619.359833    2      1      
iter:  20  01:31:17  -6.36  -4.80  -619.359581    2      1      
iter:  21  01:33:05  -6.52  -4.85  -619.360079    2      1      
iter:  22  01:34:49  -6.42  -4.99  -619.359829    2      1      
iter:  23  01:36:33  -6.86  -5.27  -619.359845    2      1      
iter:  24  01:38:17  -7.18  -5.33  -619.359744    2      1      
iter:  25  01:39:59  -7.37  -5.39  -619.359802    2      1      
iter:  26  01:41:41  -7.43  -5.48  -619.359865    2      1      

Converged after 26 iterations.

Dipole moment: (-53.277150, -47.127627, -0.151026) |e|*Ang

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

Kinetic:       +657.194276
Potential:     -816.052440
External:        +0.000000
XC:            -492.496253
Entropy (-ST):   -0.422502
Local:          +32.205803
--------------------------
Free energy:   -619.571116
Extrapolated:  -619.359865

Fermi level: -6.88764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.06703    0.19053
  0   298     -6.87716    0.10530
  0   299     -6.87345    0.10324
  0   300     -5.74713    0.00000

  1   297     -7.12616    0.40698
  1   298     -6.95035    0.28970
  1   299     -6.87113    0.20392
  1   300     -5.51925    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00001    1.97740
  1 Ti   -0.00000    0.00058   -3.03014
  2 Ti    0.00000   -0.00095    3.26084
  3 O    -2.34728   -0.00016   -1.02207
  4 O     2.34728   -0.00016   -1.02207
  5 O     0.00000   -0.00656    0.70253
  6 O    -0.00000    0.00338   -1.94603
  7 Ti    0.00000   -0.00146    2.36832
  8 Ti   -0.00000    0.09365   -0.34309
  9 O    -0.67185    0.00949   -0.07795
 10 O     0.67185    0.00949   -0.07795
 11 O    -0.00000    0.01939   -1.22453
 12 O     0.00000   -0.01460    0.15650
 13 Ti   -0.00000    0.01107   -0.29138
 14 Ti    0.00000   -0.05618   -0.25724
 15 O     0.04146    0.01183    0.03496
 16 O    -0.04146    0.01183    0.03496
 17 O    -0.00000    0.03106    0.58366
 18 O    -0.00000    0.08461    0.43832
 19 Ti    0.00000   -0.08978   -0.37265
 20 Ti    0.00000   -0.66931   -1.21685
 21 O    -0.29231    0.09185    0.21745
 22 O     0.29231    0.09185    0.21745
 23 O    -0.00000    0.18932    0.11006
 24 O    -0.00000    0.00094    1.97491
 25 Ti   -0.00000    0.00050   -3.01533
 26 Ti    0.00000   -0.00002    3.25903
 27 O    -2.34691    0.00054   -1.02172
 28 O     2.34691    0.00054   -1.02172
 29 O    -0.00000    0.00562    0.68675
 30 O    -0.00000    0.00286   -1.94392
 31 Ti   -0.00000    0.00962    2.38361
 32 Ti    0.00000   -0.03560   -0.34671
 33 O    -0.70794    0.00547   -0.05473
 34 O     0.70794    0.00547   -0.05473
 35 O    -0.00000    0.02525   -1.21637
 36 O     0.00000   -0.01621    0.19897
 37 Ti   -0.00000    0.02991   -0.31633
 38 Ti   -0.00000    0.02047   -0.26623
 39 O     0.02263   -0.00487    0.03237
 40 O    -0.02263   -0.00487    0.03237
 41 O     0.00000   -0.01825    0.41483
 42 O     0.00000   -0.01869    0.47998
 43 Ti    0.00000   -0.18604   -0.54748
 44 Ti   -0.00000    0.03340    0.91425
 45 O    -0.32150    1.13821   -0.10987
 46 O     0.32150    1.13821   -0.10987
 47 O     0.00000   -0.00564    0.23508
 48 O    -0.00000    0.00061    1.97794
 49 Ti    0.00000   -0.00269   -3.01824
 50 Ti   -0.00000    0.00157    3.26001
 51 O    -2.34691   -0.00027   -1.02162
 52 O     2.34691   -0.00027   -1.02162
 53 O    -0.00000    0.01461    0.70591
 54 O     0.00000   -0.00031   -1.94515
 55 Ti    0.00000   -0.00334    2.38510
 56 Ti    0.00000   -0.05534   -0.40595
 57 O    -0.71055    0.02562   -0.04642
 58 O     0.71055    0.02562   -0.04642
 59 O    -0.00000    0.04076   -1.24319
 60 O    -0.00000    0.03672    0.14634
 61 Ti    0.00000   -0.01795   -0.32269
 62 Ti   -0.00000    0.03282   -0.28938
 63 O     0.03865    0.01332    0.03615
 64 O    -0.03865    0.01332    0.03615
 65 O     0.00000   -0.03828    0.63585
 66 O     0.00000   -0.09907    0.44652
 67 Ti   -0.00000    0.33990   -0.39660
 68 Ti   -0.00000    0.83289   -0.77430
 69 O    -0.83821   -1.21232    0.56998
 70 O     0.83821   -1.21232    0.56998
 71 O     0.00000   -0.19063   -0.05941
 72 O     0.00000   -0.01551   -0.83088
 73 N    -0.00000    0.65282    2.15820
 74 O     0.00000   -0.31150   -2.43730
 75 N     0.00000   -0.46267    0.05698

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                N O               
          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    1.285805   25.586180    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.853247   24.518675    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.390825   23.999550    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.712396   23.721973    ( 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  01:52:56  -1.99   +inf  -620.032910    4      1      
iter:   2  01:54:46  -2.32  -2.54  -619.568068    4      1      
iter:   3  01:56:35  -2.81  -2.54  -619.623609    3      1      
iter:   4  01:58:24  -3.09  -2.84  -619.495365    3      1      
iter:   5  02:00:13  -3.44  -3.17  -619.507886    3      1      
iter:   6  02:02:02  -3.47  -3.27  -619.481645    3      1      
iter:   7  02:03:50  -3.40  -3.16  -619.517775    3      1      
iter:   8  02:05:39  -3.84  -3.23  -619.517892    3      1      
iter:   9  02:07:28  -4.03  -3.26  -619.497069    2      1      
iter:  10  02:09:18  -4.28  -3.60  -619.490881    3      1      
iter:  11  02:11:07  -4.64  -3.89  -619.489740    2      1      
iter:  12  02:12:56  -4.69  -4.02  -619.487067    2      1      
iter:  13  02:14:46  -5.42  -4.07  -619.489068    2      1      
iter:  14  02:16:35  -5.63  -4.25  -619.488149    2      1      
iter:  15  02:18:24  -5.84  -4.24  -619.489109    2      1      
iter:  16  02:20:14  -5.57  -4.36  -619.489750    2      1      
iter:  17  02:22:03  -5.66  -4.35  -619.488316    2      1      
iter:  18  02:23:52  -6.14  -4.48  -619.488599    2      1      
iter:  19  02:25:41  -6.26  -4.63  -619.488859    2      1      
iter:  20  02:27:30  -6.38  -4.83  -619.489231    2      1      
iter:  21  02:29:19  -6.35  -4.89  -619.488749    2      1      
iter:  22  02:31:06  -6.74  -5.04  -619.488839    2      1      
iter:  23  02:32:49  -7.09  -5.15  -619.488944    2      1      
iter:  24  02:34:32  -7.24  -5.25  -619.488963    2      1      
iter:  25  02:36:17  -7.28  -5.29  -619.488920    2      1      
iter:  26  02:37:58  -7.29  -5.48  -619.488980    2      1      
iter:  27  02:39:40  -7.60  -5.70  -619.488942    2      1      

Converged after 27 iterations.

Dipole moment: (-53.277450, -47.149602, -0.052388) |e|*Ang

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

Kinetic:       +658.042058
Potential:     -816.678307
External:        +0.000000
XC:            -492.850414
Entropy (-ST):   -0.417927
Local:          +32.206684
--------------------------
Free energy:   -619.697906
Extrapolated:  -619.488942

Fermi level: -6.79582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.97611    0.19078
  0   298     -6.78969    0.10771
  0   299     -6.77815    0.10132
  0   300     -5.65654    0.00000

  1   297     -7.03578    0.40746
  1   298     -6.86276    0.29394
  1   299     -6.77568    0.19991
  1   300     -5.42866    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00002    1.97562
  1 Ti   -0.00000    0.00057   -3.03118
  2 Ti    0.00000   -0.00097    3.26362
  3 O    -2.34826   -0.00016   -1.02289
  4 O     2.34826   -0.00016   -1.02289
  5 O     0.00000   -0.00657    0.70326
  6 O    -0.00000    0.00342   -1.94624
  7 Ti    0.00000   -0.00152    2.36985
  8 Ti   -0.00000    0.09350   -0.34773
  9 O    -0.67289    0.00951   -0.07731
 10 O     0.67289    0.00951   -0.07731
 11 O    -0.00000    0.01951   -1.22278
 12 O     0.00000   -0.01631    0.16489
 13 Ti   -0.00000    0.00980   -0.30793
 14 Ti    0.00000   -0.05667   -0.27853
 15 O     0.04039    0.01197    0.03865
 16 O    -0.04039    0.01197    0.03865
 17 O    -0.00000    0.03022    0.61128
 18 O    -0.00000    0.08596    0.46693
 19 Ti    0.00000   -0.09515   -0.41084
 20 Ti    0.00000   -0.68462   -1.26885
 21 O    -0.29180    0.09646    0.22901
 22 O     0.29180    0.09646    0.22901
 23 O    -0.00000    0.19384    0.13364
 24 O    -0.00000    0.00094    1.97310
 25 Ti   -0.00000    0.00054   -3.01641
 26 Ti    0.00000   -0.00002    3.26176
 27 O    -2.34788    0.00055   -1.02255
 28 O     2.34788    0.00055   -1.02255
 29 O    -0.00000    0.00561    0.68752
 30 O    -0.00000    0.00285   -1.94410
 31 Ti   -0.00000    0.00944    2.38491
 32 Ti    0.00000   -0.03560   -0.35152
 33 O    -0.70901    0.00546   -0.05414
 34 O     0.70901    0.00546   -0.05414
 35 O    -0.00000    0.02530   -1.21444
 36 O     0.00000   -0.01622    0.20695
 37 Ti   -0.00000    0.03829   -0.32956
 38 Ti   -0.00000    0.02127   -0.28888
 39 O     0.02126   -0.00530    0.03576
 40 O    -0.02126   -0.00530    0.03576
 41 O     0.00000   -0.01928    0.42037
 42 O     0.00000   -0.02074    0.50979
 43 Ti    0.00000   -0.18824   -0.59088
 44 Ti   -0.00000    0.08282    0.63362
 45 O    -0.31652    1.12906   -0.09749
 46 O     0.31652    1.12906   -0.09749
 47 O     0.00000   -0.01043    0.25970
 48 O    -0.00000    0.00061    1.97616
 49 Ti    0.00000   -0.00272   -3.01930
 50 Ti   -0.00000    0.00159    3.26279
 51 O    -2.34789   -0.00028   -1.02244
 52 O     2.34789   -0.00028   -1.02244
 53 O    -0.00000    0.01462    0.70660
 54 O     0.00000   -0.00034   -1.94536
 55 Ti    0.00000   -0.00310    2.38646
 56 Ti    0.00000   -0.05525   -0.41045
 57 O    -0.71163    0.02562   -0.04582
 58 O     0.71163    0.02562   -0.04582
 59 O    -0.00000    0.04080   -1.24162
 60 O    -0.00000    0.03840    0.15433
 61 Ti    0.00000   -0.02376   -0.33414
 62 Ti   -0.00000    0.03323   -0.30960
 63 O     0.03687    0.01321    0.03946
 64 O    -0.03687    0.01321    0.03946
 65 O     0.00000   -0.03684    0.65747
 66 O     0.00000   -0.10009    0.47402
 67 Ti   -0.00000    0.34911   -0.43729
 68 Ti   -0.00000    0.82974   -0.80443
 69 O    -0.83079   -1.20693    0.58097
 70 O     0.83079   -1.20693    0.58097
 71 O     0.00000   -0.18996   -0.04202
 72 O     0.00000   -0.00646   -0.53197
 73 N    -0.00000    0.78056    1.24440
 74 O     0.00000   -0.21298   -2.20307
 75 N     0.00000   -0.86535    0.60781

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                N O               
          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    1.283309   25.579770    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.886311   24.527504    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.378593   23.965092    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.723318   23.720887    ( 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  02:43:57  -1.99   +inf  -620.377044    4      1      
iter:   2  02:45:45  -2.39  -2.50  -619.579569    4      1      
iter:   3  02:47:34  -2.97  -2.86  -619.708527    3      1      
iter:   4  02:49:23  -3.00  -2.87  -619.578722    3      1      
iter:   5  02:51:12  -3.47  -2.90  -619.611418    3      1      
iter:   6  02:53:00  -3.15  -3.29  -619.628210    3      1      
iter:   7  02:54:48  -3.46  -3.13  -619.614980    3      1      
iter:   8  02:56:36  -3.80  -3.28  -619.608730    3      1      
iter:   9  02:58:26  -4.02  -3.37  -619.588775    2      1      
iter:  10  03:00:14  -3.78  -3.77  -619.588292    3      1      
iter:  11  03:02:02  -4.23  -3.85  -619.588342    2      1      
iter:  12  03:03:50  -3.60  -3.88  -619.588280    3      1      
iter:  13  03:05:38  -4.24  -3.73  -619.588679    3      1      
iter:  14  03:07:27  -5.06  -3.89  -619.590195    3      1      
iter:  15  03:09:15  -5.06  -3.87  -619.586616    2      1      
iter:  16  03:11:03  -5.65  -3.84  -619.586570    2      1      
iter:  17  03:12:52  -4.67  -3.83  -619.587746    3      1      
iter:  18  03:14:40  -5.21  -3.90  -619.587430    2      1      
iter:  19  03:16:29  -4.96  -3.92  -619.587683    2      1      
iter:  20  03:18:16  -4.67  -4.10  -619.588682    2      1      
iter:  21  03:20:01  -5.29  -4.31  -619.588490    2      1      
iter:  22  03:21:44  -5.54  -4.37  -619.589037    2      1      
iter:  23  03:23:28  -5.78  -4.51  -619.588474    2      1      
iter:  24  03:25:13  -6.01  -4.62  -619.588628    2      1      
iter:  25  03:26:57  -6.17  -4.78  -619.588681    2      1      
iter:  26  03:28:42  -6.56  -4.83  -619.588598    2      1      
iter:  27  03:30:26  -6.93  -4.85  -619.588645    2      1      
iter:  28  03:32:08  -7.16  -4.99  -619.588657    2      1      
iter:  29  03:33:50  -7.37  -5.02  -619.588800    2      1      
iter:  30  03:35:33  -6.93  -5.14  -619.588516    2      1      
iter:  31  03:37:14  -7.40  -5.18  -619.588693    2      1      

Converged after 31 iterations.

Dipole moment: (-53.277858, -47.153318, 0.020500) |e|*Ang

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

Kinetic:       +659.793525
Potential:     -818.024515
External:        +0.000000
XC:            -493.363460
Entropy (-ST):   -0.412630
Local:          +32.212072
--------------------------
Free energy:   -619.795008
Extrapolated:  -619.588693

Fermi level: -6.72785

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.90901    0.19101
  0   298     -6.72721    0.11076
  0   299     -6.70639    0.09923
  0   300     -5.58960    0.00000

  1   297     -6.96909    0.40790
  1   298     -6.80000    0.29908
  1   299     -6.70377    0.19559
  1   300     -5.36171    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00002    1.97514
  1 Ti   -0.00000    0.00054   -3.03189
  2 Ti    0.00000   -0.00098    3.26567
  3 O    -2.34888   -0.00016   -1.02338
  4 O     2.34888   -0.00016   -1.02338
  5 O     0.00000   -0.00657    0.70440
  6 O    -0.00000    0.00347   -1.94632
  7 Ti    0.00000   -0.00166    2.37071
  8 Ti   -0.00000    0.09343   -0.35499
  9 O    -0.67448    0.00954   -0.07656
 10 O     0.67448    0.00954   -0.07656
 11 O    -0.00000    0.01968   -1.22035
 12 O     0.00000   -0.01827    0.17611
 13 Ti   -0.00000    0.00671   -0.32948
 14 Ti    0.00000   -0.05751   -0.30574
 15 O     0.03924    0.01260    0.04334
 16 O    -0.03924    0.01260    0.04334
 17 O    -0.00000    0.03085    0.64860
 18 O    -0.00000    0.08957    0.50101
 19 Ti    0.00000   -0.10604   -0.44713
 20 Ti    0.00000   -0.72000   -1.34647
 21 O    -0.29326    0.10588    0.24109
 22 O     0.29326    0.10588    0.24109
 23 O    -0.00000    0.20492    0.15703
 24 O    -0.00000    0.00093    1.97258
 25 Ti   -0.00000    0.00057   -3.01715
 26 Ti    0.00000   -0.00001    3.26377
 27 O    -2.34851    0.00056   -1.02304
 28 O     2.34851    0.00056   -1.02304
 29 O    -0.00000    0.00559    0.68871
 30 O    -0.00000    0.00285   -1.94411
 31 Ti   -0.00000    0.00933    2.38557
 32 Ti    0.00000   -0.03560   -0.35891
 33 O    -0.71061    0.00547   -0.05333
 34 O     0.71061    0.00547   -0.05333
 35 O    -0.00000    0.02534   -1.21169
 36 O     0.00000   -0.01648    0.21763
 37 Ti   -0.00000    0.04996   -0.34789
 38 Ti   -0.00000    0.02263   -0.31825
 39 O     0.01987   -0.00583    0.04025
 40 O    -0.01987   -0.00583    0.04025
 41 O     0.00000   -0.02142    0.42818
 42 O     0.00000   -0.02532    0.54573
 43 Ti    0.00000   -0.19145   -0.63414
 44 Ti   -0.00000    0.14910    0.29563
 45 O    -0.32465    1.11365   -0.06049
 46 O     0.32465    1.11365   -0.06049
 47 O     0.00000   -0.02058    0.28578
 48 O    -0.00000    0.00061    1.97567
 49 Ti    0.00000   -0.00272   -3.02001
 50 Ti   -0.00000    0.00159    3.26485
 51 O    -2.34852   -0.00029   -1.02293
 52 O     2.34852   -0.00029   -1.02293
 53 O    -0.00000    0.01464    0.70766
 54 O     0.00000   -0.00038   -1.94545
 55 Ti    0.00000   -0.00284    2.38723
 56 Ti    0.00000   -0.05524   -0.41757
 57 O    -0.71328    0.02561   -0.04500
 58 O     0.71328    0.02561   -0.04500
 59 O    -0.00000    0.04084   -1.23959
 60 O    -0.00000    0.04066    0.16477
 61 Ti    0.00000   -0.03040   -0.34867
 62 Ti   -0.00000    0.03362   -0.33358
 63 O     0.03471    0.01263    0.04357
 64 O    -0.03471    0.01263    0.04357
 65 O     0.00000   -0.03510    0.68301
 66 O     0.00000   -0.10123    0.50494
 67 Ti   -0.00000    0.36527   -0.47740
 68 Ti   -0.00000    0.82595   -0.83394
 69 O    -0.82377   -1.20386    0.59347
 70 O     0.82377   -1.20386    0.59347
 71 O     0.00000   -0.19025   -0.02850
 72 O    -0.00000    0.23311   -0.77924
 73 N     0.00000   -0.05022    1.87866
 74 O     0.00000   -0.05931   -1.97856
 75 N     0.00000   -0.49361    0.16437

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                N O               
          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    1.283862   25.569564    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.912241   24.546628    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.366979   23.926816    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.738216   23.715680    ( 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  03:41:32  -1.93   +inf  -620.340884    4      1      
iter:   2  03:43:22  -2.32  -2.53  -619.686578    4      1      
iter:   3  03:45:12  -2.80  -2.70  -619.829872    3      1      
iter:   4  03:47:02  -2.93  -2.82  -619.674193    3      1      
iter:   5  03:48:51  -3.39  -2.94  -619.680891    3      1      
iter:   6  03:50:40  -3.37  -3.15  -619.707917    3      1      
iter:   7  03:52:29  -3.18  -3.16  -619.690567    3      1      
iter:   8  03:54:19  -3.86  -3.33  -619.699329    3      1      
iter:   9  03:56:08  -4.06  -3.33  -619.688624    3      1      
iter:  10  03:57:57  -3.99  -3.57  -619.680419    3      1      
iter:  11  03:59:46  -4.70  -3.85  -619.680425    3      1      
iter:  12  04:01:34  -4.58  -3.96  -619.677378    2      1      
iter:  13  04:03:22  -5.18  -4.10  -619.679311    2      1      
iter:  14  04:05:12  -5.15  -4.23  -619.678635    1      1      
iter:  15  04:07:00  -5.52  -4.32  -619.678983    2      1      
iter:  16  04:08:48  -5.74  -4.39  -619.678479    2      1      
iter:  17  04:10:36  -5.85  -4.52  -619.678875    2      1      
iter:  18  04:12:24  -6.37  -4.59  -619.678857    2      1      
iter:  19  04:14:12  -6.45  -4.67  -619.678684    2      1      
iter:  20  04:16:01  -6.43  -5.06  -619.678655    2      1      
iter:  21  04:17:48  -6.53  -5.03  -619.678626    2      1      
iter:  22  04:19:31  -6.86  -5.12  -619.678601    2      1      
iter:  23  04:21:14  -7.36  -5.29  -619.678695    2      1      
iter:  24  04:22:58  -7.50  -5.32  -619.678617    2      1      

Converged after 24 iterations.

Dipole moment: (-53.278131, -47.177066, 0.131458) |e|*Ang

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

Kinetic:       +661.185820
Potential:     -819.050113
External:        +0.000000
XC:            -493.828373
Entropy (-ST):   -0.408076
Local:          +32.218086
--------------------------
Free energy:   -619.882655
Extrapolated:  -619.678617

Fermi level: -6.62449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.80668    0.19129
  0   298     -6.62829    0.11322
  0   299     -6.59965    0.09738
  0   300     -5.48740    0.00000

  1   297     -6.86679    0.40825
  1   298     -6.70083    0.30315
  1   299     -6.59692    0.19178
  1   300     -5.25950    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00002    1.97353
  1 Ti   -0.00000    0.00053   -3.03205
  2 Ti    0.00000   -0.00097    3.26940
  3 O    -2.34972   -0.00016   -1.02404
  4 O     2.34972   -0.00016   -1.02404
  5 O     0.00000   -0.00658    0.70478
  6 O    -0.00000    0.00351   -1.94667
  7 Ti    0.00000   -0.00171    2.37144
  8 Ti   -0.00000    0.09337   -0.36054
  9 O    -0.67565    0.00957   -0.07624
 10 O     0.67565    0.00957   -0.07624
 11 O    -0.00000    0.01985   -1.21794
 12 O     0.00000   -0.02005    0.18506
 13 Ti   -0.00000    0.00565   -0.34629
 14 Ti    0.00000   -0.05759   -0.32866
 15 O     0.03780    0.01279    0.04772
 16 O    -0.03780    0.01279    0.04772
 17 O    -0.00000    0.02983    0.67524
 18 O    -0.00000    0.09089    0.53137
 19 Ti    0.00000   -0.11085   -0.48829
 20 Ti    0.00000   -0.72902   -1.39026
 21 O    -0.29132    0.10957    0.25350
 22 O     0.29132    0.10957    0.25350
 23 O    -0.00000    0.20854    0.18264
 24 O    -0.00000    0.00093    1.97094
 25 Ti   -0.00000    0.00064   -3.01732
 26 Ti    0.00000   -0.00002    3.26746
 27 O    -2.34936    0.00057   -1.02370
 28 O     2.34936    0.00057   -1.02370
 29 O    -0.00000    0.00558    0.68908
 30 O    -0.00000    0.00284   -1.94443
 31 Ti   -0.00000    0.00923    2.38620
 32 Ti    0.00000   -0.03560   -0.36438
 33 O    -0.71180    0.00545   -0.05298
 34 O     0.71180    0.00545   -0.05298
 35 O    -0.00000    0.02537   -1.20905
 36 O     0.00000   -0.01647    0.22585
 37 Ti   -0.00000    0.05906   -0.36072
 38 Ti   -0.00000    0.02353   -0.34222
 39 O     0.01798   -0.00632    0.04428
 40 O    -0.01798   -0.00632    0.04428
 41 O     0.00000   -0.02244    0.43170
 42 O     0.00000   -0.02745    0.57693
 43 Ti    0.00000   -0.19545   -0.68076
 44 Ti   -0.00000    0.21038   -0.15494
 45 O    -0.31945    1.10129   -0.04330
 46 O     0.31945    1.10129   -0.04330
 47 O     0.00000   -0.02517    0.31537
 48 O    -0.00000    0.00061    1.97406
 49 Ti    0.00000   -0.00278   -3.02017
 50 Ti   -0.00000    0.00159    3.26857
 51 O    -2.34937   -0.00030   -1.02359
 52 O     2.34937   -0.00030   -1.02359
 53 O    -0.00000    0.01465    0.70799
 54 O     0.00000   -0.00041   -1.94581
 55 Ti    0.00000   -0.00270    2.38793
 56 Ti    0.00000   -0.05521   -0.42297
 57 O    -0.71448    0.02561   -0.04464
 58 O     0.71448    0.02561   -0.04464
 59 O    -0.00000    0.04087   -1.23741
 60 O    -0.00000    0.04242    0.17334
 61 Ti    0.00000   -0.03715   -0.35978
 62 Ti   -0.00000    0.03355   -0.35514
 63 O     0.03245    0.01250    0.04752
 64 O    -0.03245    0.01250    0.04752
 65 O     0.00000   -0.03324    0.70463
 66 O     0.00000   -0.10224    0.53409
 67 Ti   -0.00000    0.37564   -0.52255
 68 Ti   -0.00000    0.81904   -0.86480
 69 O    -0.81200   -1.19321    0.60664
 70 O     0.81200   -1.19321    0.60664
 71 O     0.00000   -0.18893   -0.00803
 72 O     0.00000   -0.04251   -0.13819
 73 N    -0.00000    0.62877    0.58476
 74 O    -0.00000    0.06297   -1.55565
 75 N     0.00000   -1.13275    0.82724

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                N O               
          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         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    1.284765   25.561342    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.945969   24.556570    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.355216   23.888584    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.751928   23.718996    ( 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  04:32:46  -1.94   +inf  -620.667160    4      1      
iter:   2  04:34:36  -2.42  -2.49  -619.780612    4      1      
iter:   3  04:36:25  -2.69  -3.05  -619.727812    3      1      
iter:   4  04:38:15  -3.11  -2.89  -619.927297    2      1      
iter:   5  04:40:04  -3.13  -2.77  -619.725433    3      1      
iter:   6  04:41:53  -3.06  -2.97  -619.727666    4      1      
iter:   7  04:43:41  -3.34  -3.19  -619.760761    3      1      
iter:   8  04:45:29  -3.89  -3.31  -619.728029    3      1      
iter:   9  04:47:18  -3.88  -3.33  -619.741165    3      1      
iter:  10  04:49:07  -4.18  -3.76  -619.737615    2      1      
iter:  11  04:50:56  -4.10  -3.80  -619.737183    3      1      
iter:  12  04:52:45  -4.51  -4.01  -619.737225    2      1      
iter:  13  04:54:35  -4.83  -4.05  -619.739770    3      1      
iter:  14  04:56:23  -4.88  -4.23  -619.739229    2      1      
iter:  15  04:58:11  -5.56  -4.33  -619.738804    2      1      
iter:  16  04:59:59  -5.70  -4.44  -619.738103    2      1      
iter:  17  05:01:47  -5.48  -4.53  -619.738988    2      1      
iter:  18  05:03:35  -6.09  -4.50  -619.738783    2      1      
iter:  19  05:05:23  -6.32  -4.61  -619.738847    2      1      
iter:  20  05:07:12  -5.96  -4.64  -619.737996    2      1      
iter:  21  05:08:59  -6.52  -4.83  -619.738370    2      1      
iter:  22  05:10:43  -6.43  -5.28  -619.738333    2      1      
iter:  23  05:12:26  -7.05  -5.33  -619.738381    1      1      
iter:  24  05:14:09  -7.37  -5.34  -619.738311    2      1      
iter:  25  05:15:52  -7.60  -5.42  -619.738354    2      1      

Converged after 25 iterations.

Dipole moment: (-53.278516, -47.178470, 0.211275) |e|*Ang

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

Kinetic:       +663.544878
Potential:     -820.837365
External:        +0.000000
XC:            -494.471663
Entropy (-ST):   -0.402615
Local:          +32.227104
--------------------------
Free energy:   -619.939661
Extrapolated:  -619.738354

Fermi level: -6.55000

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.73317    0.19155
  0   298     -6.55962    0.11645
  0   299     -6.52140    0.09533
  0   300     -5.41408    0.00000

  1   297     -6.79325    0.40856
  1   298     -6.63172    0.30828
  1   299     -6.51861    0.18762
  1   300     -5.18617    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00002    1.97354
  1 Ti   -0.00000    0.00050   -3.03252
  2 Ti    0.00000   -0.00098    3.27197
  3 O    -2.35059   -0.00016   -1.02431
  4 O     2.35059   -0.00016   -1.02431
  5 O     0.00000   -0.00658    0.70639
  6 O    -0.00000    0.00358   -1.94638
  7 Ti    0.00000   -0.00183    2.37211
  8 Ti   -0.00000    0.09329   -0.36884
  9 O    -0.67730    0.00961   -0.07542
 10 O     0.67730    0.00961   -0.07542
 11 O    -0.00000    0.02004   -1.21513
 12 O     0.00000   -0.02228    0.19723
 13 Ti   -0.00000    0.00224   -0.36947
 14 Ti    0.00000   -0.05843   -0.35910
 15 O     0.03638    0.01356    0.05293
 16 O    -0.03638    0.01356    0.05293
 17 O    -0.00000    0.03061    0.71324
 18 O    -0.00000    0.09478    0.56793
 19 Ti    0.00000   -0.12246   -0.52774
 20 Ti    0.00000   -0.76344   -1.46736
 21 O    -0.29162    0.11949    0.26545
 22 O     0.29162    0.11949    0.26545
 23 O    -0.00000    0.21990    0.20696
 24 O    -0.00000    0.00093    1.97090
 25 Ti   -0.00000    0.00069   -3.01783
 26 Ti    0.00000   -0.00002    3.26998
 27 O    -2.35023    0.00058   -1.02397
 28 O     2.35023    0.00058   -1.02397
 29 O    -0.00000    0.00556    0.69072
 30 O    -0.00000    0.00283   -1.94406
 31 Ti   -0.00000    0.00910    2.38664
 32 Ti    0.00000   -0.03563   -0.37270
 33 O    -0.71344    0.00544   -0.05213
 34 O     0.71344    0.00544   -0.05213
 35 O    -0.00000    0.02539   -1.20589
 36 O     0.00000   -0.01674    0.23719
 37 Ti   -0.00000    0.07197   -0.37998
 38 Ti   -0.00000    0.02520   -0.37458
 39 O     0.01617   -0.00699    0.04931
 40 O    -0.01617   -0.00699    0.04931
 41 O     0.00000   -0.02483    0.43863
 42 O     0.00000   -0.03282    0.61509
 43 Ti    0.00000   -0.20092   -0.72905
 44 Ti   -0.00000    0.30037   -0.69176
 45 O    -0.32939    1.08005    0.00140
 46 O     0.32939    1.08005    0.00140
 47 O     0.00000   -0.03617    0.34505
 48 O    -0.00000    0.00061    1.97406
 49 Ti    0.00000   -0.00280   -3.02065
 50 Ti   -0.00000    0.00160    3.27113
 51 O    -2.35025   -0.00031   -1.02386
 52 O     2.35025   -0.00031   -1.02386
 53 O    -0.00000    0.01466    0.70951
 54 O     0.00000   -0.00046   -1.94552
 55 Ti    0.00000   -0.00244    2.38849
 56 Ti    0.00000   -0.05518   -0.43109
 57 O    -0.71615    0.02559   -0.04379
 58 O     0.71615    0.02559   -0.04379
 59 O    -0.00000    0.04093   -1.23508
 60 O    -0.00000    0.04505    0.18468
 61 Ti    0.00000   -0.04461   -0.37495
 62 Ti   -0.00000    0.03369   -0.38165
 63 O     0.02989    0.01187    0.05207
 64 O    -0.02989    0.01187    0.05207
 65 O     0.00000   -0.03103    0.73067
 66 O     0.00000   -0.10310    0.56712
 67 Ti   -0.00000    0.39477   -0.56798
 68 Ti   -0.00000    0.81143   -0.89586
 69 O    -0.80095   -1.18573    0.61921
 70 O     0.80095   -1.18573    0.61921
 71 O     0.00000   -0.18865    0.00610
 72 O    -0.00000    0.12754   -0.28593
 73 N     0.00000   -0.05348    1.24326
 74 O    -0.00000    0.27090   -1.02118
 75 N     0.00000   -0.74073    0.28927

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                 NO               
          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    1.288991   25.549713    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.976822   24.577257    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.346226   23.849608    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.767451   23.722274    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:44:17  -1.88   +inf  -620.713317    4      1      
iter:   2  05:46:07  -2.36  -2.50  -619.849568    4      1      
iter:   3  05:47:54  -2.49  -2.95  -619.819528    4      1      
iter:   4  05:49:42  -3.09  -2.57  -619.784788    4      1      
iter:   5  05:51:31  -3.32  -3.18  -619.763189    3      1      
iter:   6  05:53:19  -3.30  -2.94  -619.791541    3      1      
iter:   7  05:55:07  -3.44  -3.32  -619.782122    3      1      
iter:   8  05:56:56  -3.97  -3.29  -619.780592    3      1      
iter:   9  05:58:44  -3.90  -3.43  -619.777322    3      1      
iter:  10  06:00:31  -4.04  -3.81  -619.774675    2      1      
iter:  11  06:02:19  -4.66  -3.88  -619.777627    2      1      
iter:  12  06:04:07  -4.75  -3.91  -619.775247    2      1      
iter:  13  06:05:54  -4.95  -3.96  -619.775903    3      1      
iter:  14  06:07:42  -4.95  -4.17  -619.775778    2      1      
iter:  15  06:09:30  -5.27  -4.23  -619.775883    2      1      
iter:  16  06:11:18  -5.61  -4.26  -619.776786    2      1      
iter:  17  06:13:05  -5.83  -4.43  -619.775369    2      1      
iter:  18  06:14:53  -5.94  -4.40  -619.776123    2      1      
iter:  19  06:16:40  -6.45  -4.47  -619.775654    2      1      
iter:  20  06:18:28  -5.94  -4.51  -619.776000    2      1      
iter:  21  06:20:14  -6.57  -4.83  -619.776039    2      1      
iter:  22  06:21:58  -6.82  -4.88  -619.776180    2      1      
iter:  23  06:23:41  -6.61  -5.14  -619.776223    2      1      
iter:  24  06:25:24  -6.95  -4.98  -619.776179    2      1      
iter:  25  06:27:07  -7.07  -5.39  -619.776170    2      1      
iter:  26  06:28:50  -7.63  -5.44  -619.776232    2      1      

Converged after 26 iterations.

Dipole moment: (-53.278828, -47.199640, 0.326065) |e|*Ang

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

Kinetic:       +666.094761
Potential:     -822.732559
External:        +0.000000
XC:            -495.166298
Entropy (-ST):   -0.397307
Local:          +32.226519
--------------------------
Free energy:   -619.974885
Extrapolated:  -619.776232

Fermi level: -6.44306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.62744    0.19187
  0   298     -6.45803    0.11941
  0   299     -6.41072    0.09330
  0   300     -5.30861    0.00000

  1   297     -6.68737    0.40891
  1   298     -6.52969    0.31288
  1   299     -6.40788    0.18353
  1   300     -5.08069    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00003    1.97200
  1 Ti   -0.00000    0.00047   -3.03287
  2 Ti    0.00000   -0.00099    3.27522
  3 O    -2.35180   -0.00015   -1.02524
  4 O     2.35180   -0.00015   -1.02524
  5 O     0.00000   -0.00658    0.70748
  6 O    -0.00000    0.00362   -1.94638
  7 Ti    0.00000   -0.00196    2.37302
  8 Ti   -0.00000    0.09321   -0.37589
  9 O    -0.67879    0.00965   -0.07477
 10 O     0.67879    0.00965   -0.07477
 11 O    -0.00000    0.02021   -1.21195
 12 O     0.00000   -0.02454    0.20825
 13 Ti   -0.00000    0.00009   -0.39016
 14 Ti    0.00000   -0.05883   -0.38766
 15 O     0.03456    0.01402    0.05778
 16 O    -0.03456    0.01402    0.05778
 17 O    -0.00000    0.03026    0.74428
 18 O    -0.00000    0.09681    0.60338
 19 Ti    0.00000   -0.13093   -0.57084
 20 Ti    0.00000   -0.77941   -1.52274
 21 O    -0.28949    0.12644    0.28076
 22 O     0.28949    0.12644    0.28076
 23 O    -0.00000    0.22559    0.23720
 24 O    -0.00000    0.00092    1.96933
 25 Ti   -0.00000    0.00075   -3.01819
 26 Ti    0.00000   -0.00001    3.27318
 27 O    -2.35145    0.00059   -1.02490
 28 O     2.35145    0.00059   -1.02490
 29 O    -0.00000    0.00555    0.69178
 30 O    -0.00000    0.00282   -1.94400
 31 Ti   -0.00000    0.00896    2.38735
 32 Ti    0.00000   -0.03564   -0.37962
 33 O    -0.71493    0.00541   -0.05148
 34 O     0.71493    0.00541   -0.05148
 35 O    -0.00000    0.02540   -1.20254
 36 O     0.00000   -0.01683    0.24713
 37 Ti   -0.00000    0.08362   -0.39587
 38 Ti   -0.00000    0.02667   -0.40403
 39 O     0.01387   -0.00778    0.05386
 40 O    -0.01387   -0.00778    0.05386
 41 O     0.00000   -0.02638    0.44194
 42 O     0.00000   -0.03664    0.65157
 43 Ti    0.00000   -0.20523   -0.78006
 44 Ti   -0.00000    0.39764   -1.34594
 45 O    -0.33507    1.05752    0.04021
 46 O     0.33507    1.05752    0.04021
 47 O     0.00000   -0.04439    0.37846
 48 O    -0.00000    0.00061    1.97250
 49 Ti    0.00000   -0.00283   -3.02098
 50 Ti   -0.00000    0.00160    3.27438
 51 O    -2.35147   -0.00032   -1.02479
 52 O     2.35147   -0.00032   -1.02479
 53 O    -0.00000    0.01467    0.71054
 54 O     0.00000   -0.00049   -1.94553
 55 Ti    0.00000   -0.00217    2.38932
 56 Ti    0.00000   -0.05516   -0.43795
 57 O    -0.71767    0.02561   -0.04312
 58 O     0.71767    0.02561   -0.04312
 59 O    -0.00000    0.04100   -1.23229
 60 O    -0.00000    0.04747    0.19511
 61 Ti    0.00000   -0.05244   -0.38789
 62 Ti   -0.00000    0.03354   -0.40748
 63 O     0.02702    0.01168    0.05642
 64 O    -0.02702    0.01168    0.05642
 65 O     0.00000   -0.02852    0.75419
 66 O     0.00000   -0.10354    0.60000
 67 Ti   -0.00000    0.40942   -0.61716
 68 Ti   -0.00000    0.79857   -0.92752
 69 O    -0.78497   -1.17028    0.63136
 70 O     0.78497   -1.17028    0.63136
 71 O     0.00000   -0.18575    0.02805
 72 O     0.00000   -0.24225    0.37252
 73 N    -0.00000    0.50608    0.44224
 74 O    -0.00000    0.37864   -0.37905
 75 N     0.00000   -1.02156    0.38112

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                 NO               
          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    1.292377   25.543903    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.006700   24.595704    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.342476   23.823630    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.780437   23.728189    ( 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  06:34:28  -2.09   +inf  -620.400842    4      1      
iter:   2  06:36:16  -2.50  -2.56  -619.770429    4      1      
iter:   3  06:38:04  -3.03  -2.86  -619.892732    3      1      
iter:   4  06:39:53  -3.11  -2.92  -619.771065    2      1      
iter:   5  06:41:41  -3.54  -2.97  -619.812118    3      1      
iter:   6  06:43:30  -3.52  -3.29  -619.825612    3      1      
iter:   7  06:45:18  -3.53  -3.17  -619.805404    3      1      
iter:   8  06:47:07  -3.92  -3.35  -619.801357    3      1      
iter:   9  06:48:55  -4.01  -3.45  -619.789647    3      1      
iter:  10  06:50:44  -4.31  -3.85  -619.785981    3      1      
iter:  11  06:52:32  -4.70  -4.00  -619.786565    2      1      
iter:  12  06:54:20  -4.91  -4.09  -619.786634    3      1      
iter:  13  06:56:09  -5.25  -4.18  -619.786921    2      1      
iter:  14  06:57:58  -5.28  -4.18  -619.786172    2      1      
iter:  15  06:59:46  -5.41  -4.50  -619.786623    2      1      
iter:  16  07:01:35  -5.89  -4.63  -619.786102    2      1      
iter:  17  07:03:23  -6.07  -4.64  -619.786691    2      1      
iter:  18  07:05:13  -6.06  -4.69  -619.786469    2      1      
iter:  19  07:07:01  -6.06  -4.82  -619.786371    2      1      
iter:  20  07:08:49  -6.54  -5.06  -619.786341    2      1      
iter:  21  07:10:37  -6.81  -5.08  -619.786258    2      1      
iter:  22  07:12:25  -7.30  -5.29  -619.786355    2      1      
iter:  23  07:14:12  -7.18  -5.31  -619.786266    2      1      
iter:  24  07:15:58  -7.48  -5.45  -619.786305    2      1      

Converged after 24 iterations.

Dipole moment: (-53.279121, -47.209487, 0.404860) |e|*Ang

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

Kinetic:       +667.950096
Potential:     -824.108550
External:        +0.000000
XC:            -495.653551
Entropy (-ST):   -0.393087
Local:          +32.222243
--------------------------
Free energy:   -619.982849
Extrapolated:  -619.786305

Fermi level: -6.36961

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.55482    0.19208
  0   298     -6.38912    0.12192
  0   299     -6.33428    0.09169
  0   300     -5.23618    0.00000

  1   297     -6.61462    0.40914
  1   298     -6.46035    0.31665
  1   299     -6.33144    0.18032
  1   300     -5.00826    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00004    1.97113
  1 Ti   -0.00000    0.00045   -3.03333
  2 Ti    0.00000   -0.00099    3.27775
  3 O    -2.35250   -0.00015   -1.02567
  4 O     2.35250   -0.00015   -1.02567
  5 O     0.00000   -0.00658    0.70830
  6 O    -0.00000    0.00367   -1.94632
  7 Ti    0.00000   -0.00207    2.37350
  8 Ti   -0.00000    0.09317   -0.38277
  9 O    -0.68020    0.00968   -0.07409
 10 O     0.68020    0.00968   -0.07409
 11 O    -0.00000    0.02036   -1.20904
 12 O     0.00000   -0.02633    0.21835
 13 Ti    0.00000   -0.00226   -0.40823
 14 Ti    0.00000   -0.05930   -0.41207
 15 O     0.03312    0.01457    0.06230
 16 O    -0.03312    0.01457    0.06230
 17 O    -0.00000    0.03064    0.77245
 18 O    -0.00000    0.09931    0.63266
 19 Ti    0.00000   -0.13909   -0.60402
 20 Ti    0.00000   -0.80094   -1.57552
 21 O    -0.28854    0.13324    0.29092
 22 O     0.28854    0.13324    0.29092
 23 O    -0.00000    0.23275    0.25864
 24 O    -0.00000    0.00092    1.96843
 25 Ti   -0.00000    0.00079   -3.01866
 26 Ti    0.00000   -0.00001    3.27569
 27 O    -2.35215    0.00060   -1.02532
 28 O     2.35215    0.00060   -1.02532
 29 O    -0.00000    0.00553    0.69260
 30 O    -0.00000    0.00282   -1.94389
 31 Ti   -0.00000    0.00888    2.38767
 32 Ti    0.00000   -0.03566   -0.38645
 33 O    -0.71633    0.00540   -0.05077
 34 O     0.71633    0.00540   -0.05077
 35 O    -0.00000    0.02541   -1.19942
 36 O     0.00000   -0.01698    0.25652
 37 Ti   -0.00000    0.09375   -0.41029
 38 Ti   -0.00000    0.02803   -0.42928
 39 O     0.01217   -0.00847    0.05810
 40 O    -0.01217   -0.00847    0.05810
 41 O     0.00000   -0.02805    0.44610
 42 O     0.00000   -0.04061    0.68174
 43 Ti    0.00000   -0.20856   -0.81860
 44 Ti   -0.00000    0.48442   -1.86360
 45 O    -0.34554    1.04116    0.08014
 46 O     0.34554    1.04116    0.08014
 47 O     0.00000   -0.05272    0.40413
 48 O    -0.00000    0.00061    1.97161
 49 Ti    0.00000   -0.00285   -3.02143
 50 Ti   -0.00000    0.00160    3.27691
 51 O    -2.35217   -0.00033   -1.02522
 52 O     2.35217   -0.00033   -1.02522
 53 O    -0.00000    0.01468    0.71130
 54 O     0.00000   -0.00052   -1.94548
 55 Ti    0.00000   -0.00199    2.38974
 56 Ti    0.00000   -0.05516   -0.44468
 57 O    -0.71911    0.02561   -0.04241
 58 O     0.71911    0.02561   -0.04241
 59 O    -0.00000    0.04107   -1.22977
 60 O    -0.00000    0.04953    0.20463
 61 Ti    0.00000   -0.05868   -0.39955
 62 Ti   -0.00000    0.03344   -0.42911
 63 O     0.02473    0.01140    0.06033
 64 O    -0.02473    0.01140    0.06033
 65 O     0.00000   -0.02651    0.77454
 66 O     0.00000   -0.10396    0.62671
 67 Ti   -0.00000    0.42263   -0.65415
 68 Ti   -0.00000    0.78946   -0.95196
 69 O    -0.77443   -1.16208    0.64074
 70 O     0.77443   -1.16208    0.64074
 71 O     0.00000   -0.18453    0.04216
 72 O     0.00000   -0.36194    0.61054
 73 N    -0.00000    0.51638    0.34581
 74 O    -0.00000    0.49125    0.11119
 75 N     0.00000   -1.05473    0.20424

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                 NO               
          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    1.295151   25.542725    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.035799   24.615025    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.345027   23.812807    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.790766   23.737103    ( 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  07:24:51  -2.26   +inf  -620.131191    3      1      
iter:   2  07:26:40  -2.59  -2.66  -619.833542    4      1      
iter:   3  07:28:28  -3.03  -2.59  -619.880494    3      1      
iter:   4  07:30:16  -3.39  -3.01  -619.804198    3      1      
iter:   5  07:32:04  -3.45  -3.41  -619.855749    3      1      
iter:   6  07:33:52  -3.45  -3.07  -619.782309    3      1      
iter:   7  07:35:40  -3.62  -3.17  -619.808883    3      1      
iter:   8  07:37:28  -4.00  -3.42  -619.812825    2      1      
iter:   9  07:39:16  -4.29  -3.41  -619.798798    3      1      
iter:  10  07:41:04  -4.42  -3.94  -619.795468    2      1      
iter:  11  07:42:51  -4.81  -4.02  -619.799674    3      1      
iter:  12  07:44:39  -4.85  -3.98  -619.794999    3      1      
iter:  13  07:46:27  -5.27  -4.30  -619.796289    2      1      
iter:  14  07:48:15  -5.44  -4.46  -619.796170    2      1      
iter:  15  07:50:03  -5.69  -4.52  -619.796939    2      1      
iter:  16  07:51:52  -5.88  -4.63  -619.796993    2      1      
iter:  17  07:53:40  -5.99  -4.68  -619.796575    2      1      
iter:  18  07:55:29  -6.51  -4.93  -619.796413    2      1      
iter:  19  07:57:18  -6.53  -5.03  -619.796632    2      1      
iter:  20  07:59:07  -6.71  -5.05  -619.796371    2      1      
iter:  21  08:00:54  -7.02  -5.31  -619.796350    2      1      
iter:  22  08:02:36  -7.28  -5.45  -619.796336    2      1      
iter:  23  08:04:20  -7.31  -5.49  -619.796447    2      1      
iter:  24  08:06:01  -7.40  -5.42  -619.796347    2      1      

Converged after 24 iterations.

Dipole moment: (-53.279373, -47.212906, 0.455520) |e|*Ang

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

Kinetic:       +668.980683
Potential:     -824.880565
External:        +0.000000
XC:            -495.920502
Entropy (-ST):   -0.389597
Local:          +32.218836
--------------------------
Free energy:   -619.991145
Extrapolated:  -619.796347

Fermi level: -6.32242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.50822    0.19224
  0   298     -6.34596    0.12413
  0   299     -6.28447    0.09028
  0   300     -5.18978    0.00000

  1   297     -6.56787    0.40928
  1   298     -6.41675    0.31990
  1   299     -6.28162    0.17751
  1   300     -4.96184    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00002    1.97097
  1 Ti   -0.00000    0.00042   -3.03412
  2 Ti    0.00000   -0.00102    3.27882
  3 O    -2.35306   -0.00016   -1.02604
  4 O     2.35306   -0.00016   -1.02604
  5 O     0.00000   -0.00660    0.70936
  6 O    -0.00000    0.00370   -1.94580
  7 Ti    0.00000   -0.00221    2.37405
  8 Ti   -0.00000    0.09302   -0.38916
  9 O    -0.68150    0.00970   -0.07341
 10 O     0.68150    0.00970   -0.07341
 11 O    -0.00000    0.02046   -1.20619
 12 O     0.00000   -0.02790    0.22769
 13 Ti    0.00000   -0.00436   -0.42440
 14 Ti    0.00000   -0.05982   -0.43276
 15 O     0.03216    0.01505    0.06613
 16 O    -0.03216    0.01505    0.06613
 17 O    -0.00000    0.03141    0.79663
 18 O    -0.00000    0.10165    0.65598
 19 Ti    0.00000   -0.14607   -0.62810
 20 Ti    0.00000   -0.82661   -1.61896
 21 O    -0.28927    0.13919    0.29806
 22 O     0.28927    0.13919    0.29806
 23 O    -0.00000    0.23959    0.27214
 24 O    -0.00000    0.00092    1.96823
 25 Ti   -0.00000    0.00080   -3.01952
 26 Ti    0.00000   -0.00000    3.27672
 27 O    -2.35273    0.00060   -1.02569
 28 O     2.35273    0.00060   -1.02569
 29 O    -0.00000    0.00553    0.69373
 30 O    -0.00000    0.00282   -1.94332
 31 Ti   -0.00000    0.00873    2.38802
 32 Ti    0.00000   -0.03566   -0.39299
 33 O    -0.71763    0.00540   -0.05009
 34 O     0.71763    0.00540   -0.05009
 35 O    -0.00000    0.02542   -1.19639
 36 O     0.00000   -0.01714    0.26573
 37 Ti   -0.00000    0.10172   -0.42413
 38 Ti   -0.00000    0.02923   -0.45054
 39 O     0.01113   -0.00905    0.06175
 40 O    -0.01113   -0.00905    0.06175
 41 O     0.00000   -0.02941    0.45244
 42 O     0.00000   -0.04397    0.70617
 43 Ti    0.00000   -0.21022   -0.84655
 44 Ti   -0.00000    0.54175   -2.13358
 45 O    -0.36155    1.03255    0.11791
 46 O     0.36155    1.03255    0.11791
 47 O     0.00000   -0.05932    0.41879
 48 O    -0.00000    0.00062    1.97146
 49 Ti    0.00000   -0.00282   -3.02226
 50 Ti   -0.00000    0.00162    3.27800
 51 O    -2.35274   -0.00033   -1.02558
 52 O     2.35274   -0.00033   -1.02558
 53 O    -0.00000    0.01469    0.71233
 54 O     0.00000   -0.00055   -1.94497
 55 Ti    0.00000   -0.00169    2.39018
 56 Ti    0.00000   -0.05508   -0.45097
 57 O    -0.72043    0.02561   -0.04173
 58 O     0.72043    0.02561   -0.04173
 59 O    -0.00000    0.04115   -1.22728
 60 O    -0.00000    0.05131    0.21352
 61 Ti    0.00000   -0.06324   -0.41097
 62 Ti   -0.00000    0.03338   -0.44748
 63 O     0.02315    0.01112    0.06376
 64 O    -0.02315    0.01112    0.06376
 65 O     0.00000   -0.02522    0.79233
 66 O     0.00000   -0.10460    0.64795
 67 Ti   -0.00000    0.43278   -0.68070
 68 Ti   -0.00000    0.78704   -0.97144
 69 O    -0.77140   -1.16267    0.64574
 70 O     0.77140   -1.16267    0.64574
 71 O     0.00000   -0.18461    0.05038
 72 O     0.00000   -0.33528    0.59185
 73 N    -0.00000    0.16137    0.68254
 74 O    -0.00000    0.51159    0.34327
 75 N     0.00000   -0.86934   -0.05683

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                 NO               
          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    1.297901   25.544637    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.065585   24.641723    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.352207   23.809935    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.800542   23.748048    ( 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  08:10:18  -2.20   +inf  -619.956231    3      1      
iter:   2  08:12:07  -2.60  -2.84  -619.837088    4      1      
iter:   3  08:13:56  -2.97  -2.61  -619.844740    3      1      
iter:   4  08:15:46  -3.35  -3.30  -619.821164    3      1      
iter:   5  08:17:34  -3.41  -3.56  -619.805766    3      1      
iter:   6  08:19:22  -3.51  -3.43  -619.798366    3      1      
iter:   7  08:21:10  -3.84  -3.36  -619.827088    3      1      
iter:   8  08:22:57  -4.08  -3.54  -619.816548    3      1      
iter:   9  08:24:45  -3.88  -3.83  -619.824053    3      1      
iter:  10  08:26:34  -4.36  -3.62  -619.817711    3      1      
iter:  11  08:28:21  -4.54  -3.91  -619.815577    3      1      
iter:  12  08:30:08  -4.81  -4.07  -619.812932    3      1      
iter:  13  08:31:56  -5.09  -4.40  -619.813429    2      1      
iter:  14  08:33:43  -5.24  -4.46  -619.813255    2      1      
iter:  15  08:35:31  -5.63  -4.51  -619.814681    2      1      
iter:  16  08:37:20  -5.95  -4.42  -619.814313    2      1      
iter:  17  08:39:08  -6.06  -4.50  -619.813897    2      1      
iter:  18  08:40:56  -6.15  -4.63  -619.813361    2      1      
iter:  19  08:42:43  -6.34  -4.78  -619.813655    2      1      
iter:  20  08:44:27  -6.50  -4.84  -619.813497    2      1      
iter:  21  08:46:09  -6.56  -4.92  -619.813050    2      1      
iter:  22  08:47:53  -6.60  -4.85  -619.813365    2      1      
iter:  23  08:49:36  -7.17  -5.32  -619.813356    2      1      
iter:  24  08:51:17  -7.38  -5.42  -619.813368    2      1      
iter:  25  08:52:58  -7.56  -5.64  -619.813442    2      1      

Converged after 25 iterations.

Dipole moment: (-53.279604, -47.218794, 0.501939) |e|*Ang

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

Kinetic:       +669.325432
Potential:     -825.141781
External:        +0.000000
XC:            -496.022407
Entropy (-ST):   -0.386215
Local:          +32.218421
--------------------------
Free energy:   -620.006550
Extrapolated:  -619.813442

Fermi level: -6.27904

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.46551    0.19241
  0   298     -6.30633    0.12618
  0   299     -6.23842    0.08885
  0   300     -5.14714    0.00000

  1   297     -6.52507    0.40947
  1   298     -6.37670    0.32286
  1   299     -6.23553    0.17462
  1   300     -4.91920    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00005    1.97077
  1 Ti   -0.00000    0.00042   -3.03426
  2 Ti    0.00000   -0.00101    3.28028
  3 O    -2.35372   -0.00015   -1.02616
  4 O     2.35372   -0.00015   -1.02616
  5 O     0.00000   -0.00657    0.71064
  6 O    -0.00000    0.00375   -1.94546
  7 Ti    0.00000   -0.00225    2.37410
  8 Ti   -0.00000    0.09300   -0.39529
  9 O    -0.68269    0.00973   -0.07287
 10 O     0.68269    0.00973   -0.07287
 11 O    -0.00000    0.02058   -1.20430
 12 O     0.00000   -0.02925    0.23582
 13 Ti    0.00000   -0.00590   -0.44025
 14 Ti    0.00000   -0.06027   -0.45254
 15 O     0.03132    0.01542    0.06942
 16 O    -0.03132    0.01542    0.06942
 17 O    -0.00000    0.03228    0.81819
 18 O    -0.00000    0.10362    0.67634
 19 Ti    0.00000   -0.15021   -0.64700
 20 Ti    0.00000   -0.84980   -1.65126
 21 O    -0.29014    0.14355    0.30390
 22 O     0.29014    0.14355    0.30390
 23 O    -0.00000    0.24490    0.28335
 24 O    -0.00000    0.00091    1.96802
 25 Ti   -0.00000    0.00082   -3.01968
 26 Ti    0.00000   -0.00001    3.27815
 27 O    -2.35337    0.00061   -1.02581
 28 O     2.35337    0.00061   -1.02581
 29 O    -0.00000    0.00552    0.69509
 30 O    -0.00000    0.00281   -1.94294
 31 Ti   -0.00000    0.00866    2.38796
 32 Ti    0.00000   -0.03571   -0.39932
 33 O    -0.71880    0.00543   -0.04951
 34 O     0.71880    0.00543   -0.04951
 35 O    -0.00000    0.02541   -1.19433
 36 O     0.00000   -0.01724    0.27392
 37 Ti   -0.00000    0.10783   -0.43817
 38 Ti   -0.00000    0.03025   -0.47083
 39 O     0.01032   -0.00956    0.06477
 40 O    -0.01032   -0.00956    0.06477
 41 O     0.00000   -0.03040    0.45913
 42 O     0.00000   -0.04667    0.72724
 43 Ti    0.00000   -0.21103   -0.86597
 44 Ti   -0.00000    0.57541   -2.25250
 45 O    -0.38050    1.03088    0.15431
 46 O     0.38050    1.03088    0.15431
 47 O     0.00000   -0.06424    0.43034
 48 O    -0.00000    0.00059    1.97124
 49 Ti    0.00000   -0.00285   -3.02244
 50 Ti   -0.00000    0.00162    3.27944
 51 O    -2.35339   -0.00035   -1.02571
 52 O     2.35339   -0.00035   -1.02571
 53 O    -0.00000    0.01467    0.71357
 54 O     0.00000   -0.00058   -1.94462
 55 Ti    0.00000   -0.00158    2.39019
 56 Ti    0.00000   -0.05507   -0.45704
 57 O    -0.72163    0.02556   -0.04114
 58 O     0.72163    0.02556   -0.04114
 59 O    -0.00000    0.04120   -1.22563
 60 O    -0.00000    0.05274    0.22137
 61 Ti    0.00000   -0.06674   -0.42348
 62 Ti   -0.00000    0.03337   -0.46540
 63 O     0.02186    0.01095    0.06662
 64 O    -0.02186    0.01095    0.06662
 65 O     0.00000   -0.02434    0.80923
 66 O     0.00000   -0.10536    0.66667
 67 Ti   -0.00000    0.43903   -0.70018
 68 Ti   -0.00000    0.78820   -0.98823
 69 O    -0.77222   -1.16779    0.65000
 70 O     0.77222   -1.16779    0.65000
 71 O     0.00000   -0.18519    0.05767
 72 O     0.00000   -0.39879    0.66714
 73 N    -0.00000    0.13180    0.70509
 74 O    -0.00000    0.52323    0.41157
 75 N     0.00000   -0.81058   -0.12192

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                 NO               
          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    1.299130   25.550960    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.091521   24.672175    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.363569   23.816081    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.809126   23.758181    ( 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  09:00:16  -2.15   +inf  -619.822771    4      1      
iter:   2  09:02:04  -2.55  -2.76  -620.122948    3      1      
iter:   3  09:03:53  -3.05  -2.71  -619.890655    3      1      
iter:   4  09:05:40  -3.36  -3.14  -619.888479    2      1      
iter:   5  09:07:28  -3.62  -3.16  -619.886756    2      1      
iter:   6  09:09:17  -3.52  -3.17  -619.815344    3      1      
iter:   7  09:11:04  -3.92  -3.06  -619.831021    3      1      
iter:   8  09:12:52  -4.03  -3.55  -619.833638    3      1      
iter:   9  09:14:39  -4.08  -3.67  -619.835416    3      1      
iter:  10  09:16:27  -4.16  -3.80  -619.850187    3      1      
iter:  11  09:18:14  -4.37  -3.69  -619.845852    3      1      
iter:  12  09:20:02  -4.55  -3.89  -619.840787    3      1      
iter:  13  09:21:49  -5.01  -4.31  -619.840674    2      1      
iter:  14  09:23:37  -5.27  -4.36  -619.840243    2      1      
iter:  15  09:25:24  -5.38  -4.54  -619.840046    2      1      
iter:  16  09:27:12  -5.72  -4.57  -619.840154    2      1      
iter:  17  09:29:00  -5.91  -4.72  -619.840067    2      1      
iter:  18  09:30:49  -5.82  -4.85  -619.840465    2      1      
iter:  19  09:32:35  -6.35  -4.96  -619.840279    2      1      
iter:  20  09:34:18  -6.36  -5.10  -619.840197    2      1      
iter:  21  09:36:01  -6.41  -5.15  -619.840200    2      1      
iter:  22  09:37:44  -6.69  -5.34  -619.840258    2      1      
iter:  23  09:39:28  -6.96  -5.43  -619.840252    2      1      
iter:  24  09:41:11  -7.11  -5.55  -619.840246    2      1      
iter:  25  09:42:53  -7.38  -5.80  -619.840261    2      1      
iter:  26  09:44:34  -7.37  -5.85  -619.840266    2      1      
iter:  27  09:46:15  -7.46  -5.91  -619.840274    2      1      

Converged after 27 iterations.

Dipole moment: (-53.279771, -47.224315, 0.533409) |e|*Ang

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

Kinetic:       +668.492441
Potential:     -824.509437
External:        +0.000000
XC:            -495.849113
Entropy (-ST):   -0.383910
Local:          +32.217790
--------------------------
Free energy:   -620.032229
Extrapolated:  -619.840274

Fermi level: -6.24973

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.43656    0.19250
  0   298     -6.27979    0.12769
  0   299     -6.20705    0.08776
  0   300     -5.11838    0.00000

  1   297     -6.49601    0.40955
  1   298     -6.34983    0.32501
  1   299     -6.20407    0.17236
  1   300     -4.89044    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00006    1.97023
  1 Ti   -0.00000    0.00042   -3.03536
  2 Ti    0.00000   -0.00101    3.28091
  3 O    -2.35411   -0.00015   -1.02648
  4 O     2.35411   -0.00015   -1.02648
  5 O     0.00000   -0.00656    0.71153
  6 O    -0.00000    0.00378   -1.94517
  7 Ti    0.00000   -0.00230    2.37421
  8 Ti   -0.00000    0.09290   -0.40003
  9 O    -0.68361    0.00973   -0.07235
 10 O     0.68361    0.00973   -0.07235
 11 O    -0.00000    0.02065   -1.20246
 12 O     0.00000   -0.03028    0.24269
 13 Ti    0.00000   -0.00670   -0.45159
 14 Ti    0.00000   -0.06060   -0.46541
 15 O     0.03091    0.01558    0.07219
 16 O    -0.03091    0.01558    0.07219
 17 O    -0.00000    0.03307    0.83420
 18 O    -0.00000    0.10502    0.69060
 19 Ti    0.00000   -0.15100   -0.65902
 20 Ti    0.00000   -0.87002   -1.66641
 21 O    -0.29170    0.14567    0.30637
 22 O     0.29170    0.14567    0.30637
 23 O    -0.00000    0.24861    0.28727
 24 O    -0.00000    0.00091    1.96748
 25 Ti   -0.00000    0.00080   -3.02080
 26 Ti    0.00000   -0.00001    3.27875
 27 O    -2.35376    0.00062   -1.02612
 28 O     2.35376    0.00062   -1.02612
 29 O    -0.00000    0.00552    0.69610
 30 O    -0.00000    0.00281   -1.94263
 31 Ti   -0.00000    0.00857    2.38796
 32 Ti    0.00000   -0.03573   -0.40439
 33 O    -0.71973    0.00546   -0.04896
 34 O     0.71973    0.00546   -0.04896
 35 O    -0.00000    0.02542   -1.19236
 36 O     0.00000   -0.01725    0.28126
 37 Ti   -0.00000    0.11167   -0.44830
 38 Ti   -0.00000    0.03088   -0.48399
 39 O     0.01003   -0.00990    0.06738
 40 O    -0.01003   -0.00990    0.06738
 41 O     0.00000   -0.03089    0.46669
 42 O     0.00000   -0.04822    0.74222
 43 Ti    0.00000   -0.21129   -0.87561
 44 Ti   -0.00000    0.58156   -2.19245
 45 O    -0.39900    1.03806    0.18116
 46 O     0.39900    1.03806    0.18116
 47 O     0.00000   -0.06638    0.43425
 48 O    -0.00000    0.00059    1.97070
 49 Ti    0.00000   -0.00284   -3.02356
 50 Ti   -0.00000    0.00163    3.28007
 51 O    -2.35378   -0.00036   -1.02602
 52 O     2.35378   -0.00036   -1.02602
 53 O    -0.00000    0.01467    0.71447
 54 O     0.00000   -0.00060   -1.94435
 55 Ti    0.00000   -0.00144    2.39023
 56 Ti    0.00000   -0.05500   -0.46178
 57 O    -0.72256    0.02554   -0.04058
 58 O     0.72256    0.02554   -0.04058
 59 O    -0.00000    0.04125   -1.22395
 60 O    -0.00000    0.05371    0.22818
 61 Ti    0.00000   -0.06905   -0.43293
 62 Ti   -0.00000    0.03347   -0.47736
 63 O     0.02126    0.01087    0.06912
 64 O    -0.02126    0.01087    0.06912
 65 O     0.00000   -0.02410    0.82297
 66 O     0.00000   -0.10640    0.68017
 67 Ti   -0.00000    0.44102   -0.71142
 68 Ti   -0.00000    0.79487   -1.00089
 69 O    -0.77826   -1.17869    0.65174
 70 O     0.77826   -1.17869    0.65174
 71 O     0.00000   -0.18709    0.06129
 72 O     0.00000   -0.47446    0.70913
 73 N    -0.00000    0.43290    0.25442
 74 O    -0.00000    0.38475    0.29635
 75 N     0.00000   -0.98603    0.22606

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                 NO               
          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         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    1.298366   25.561591    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.119076   24.701170    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.376393   23.828938    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.817645   23.771606    ( 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  10:09:11  -2.06   +inf  -619.991531    4      1      
iter:   2  10:10:59  -2.28  -2.49  -620.442870    3      1      
iter:   3  10:12:48  -2.98  -2.59  -620.050775    3      1      
iter:   4  10:14:35  -3.33  -2.80  -620.036162    2      1      
iter:   5  10:16:22  -3.51  -2.82  -619.995573    2      1      
iter:   6  10:18:10  -3.22  -2.89  -619.851028    3      1      
iter:   7  10:19:59  -3.55  -2.84  -619.847057    3      1      
iter:   8  10:21:47  -3.54  -3.00  -619.888474    3      1      
iter:   9  10:23:35  -3.88  -3.45  -619.872753    3      1      
iter:  10  10:25:23  -4.17  -3.83  -619.876600    3      1      
iter:  11  10:27:11  -4.23  -3.74  -619.869525    3      1      
iter:  12  10:28:59  -4.66  -4.07  -619.871113    2      1      
iter:  13  10:30:48  -4.76  -4.11  -619.869211    2      1      
iter:  14  10:32:36  -5.33  -4.35  -619.869985    2      1      
iter:  15  10:34:25  -5.25  -4.34  -619.869293    2      1      
iter:  16  10:36:13  -5.53  -4.53  -619.869583    2      1      
iter:  17  10:38:01  -5.85  -4.66  -619.869312    2      1      
iter:  18  10:39:44  -5.88  -4.68  -619.869453    2      1      
iter:  19  10:41:27  -6.38  -4.83  -619.869328    2      1      
iter:  20  10:43:10  -6.26  -4.89  -619.869367    2      1      
iter:  21  10:44:54  -6.56  -4.94  -619.869128    2      1      
iter:  22  10:46:37  -6.59  -4.98  -619.869121    2      1      
iter:  23  10:48:20  -7.13  -5.21  -619.869183    2      1      
iter:  24  10:50:03  -7.39  -5.24  -619.869288    2      1      
iter:  25  10:51:44  -7.54  -5.34  -619.869198    2      1      

Converged after 25 iterations.

Dipole moment: (-53.279953, -47.216404, 0.535753) |e|*Ang

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

Kinetic:       +667.089275
Potential:     -823.454057
External:        +0.000000
XC:            -495.535062
Entropy (-ST):   -0.382023
Local:          +32.221658
--------------------------
Free energy:   -620.060210
Extrapolated:  -619.869198

Fermi level: -6.24751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.43449    0.19254
  0   298     -6.28021    0.12911
  0   299     -6.20300    0.08678
  0   300     -5.11638    0.00000

  1   297     -6.49385    0.40957
  1   298     -6.34990    0.32699
  1   299     -6.19994    0.17034
  1   300     -4.88842    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00006    1.97088
  1 Ti   -0.00000    0.00042   -3.03532
  2 Ti    0.00000   -0.00103    3.28079
  3 O    -2.35426   -0.00015   -1.02625
  4 O     2.35426   -0.00015   -1.02625
  5 O     0.00000   -0.00655    0.71284
  6 O    -0.00000    0.00380   -1.94456
  7 Ti    0.00000   -0.00234    2.37413
  8 Ti   -0.00000    0.09278   -0.40491
  9 O    -0.68464    0.00973   -0.07180
 10 O     0.68464    0.00973   -0.07180
 11 O    -0.00000    0.02072   -1.20048
 12 O     0.00000   -0.03108    0.24990
 13 Ti    0.00000   -0.00759   -0.46292
 14 Ti    0.00000   -0.06106   -0.47727
 15 O     0.03093    0.01583    0.07482
 16 O    -0.03093    0.01583    0.07482
 17 O    -0.00000    0.03461    0.85047
 18 O    -0.00000    0.10721    0.70251
 19 Ti    0.00000   -0.15102   -0.66334
 20 Ti    0.00000   -0.89819   -1.67989
 21 O    -0.29487    0.14761    0.30572
 22 O     0.29487    0.14761    0.30572
 23 O    -0.00000    0.25446    0.28417
 24 O    -0.00000    0.00092    1.96814
 25 Ti   -0.00000    0.00077   -3.02084
 26 Ti    0.00000   -0.00001    3.27859
 27 O    -2.35391    0.00063   -1.02590
 28 O     2.35391    0.00063   -1.02590
 29 O    -0.00000    0.00553    0.69758
 30 O    -0.00000    0.00281   -1.94198
 31 Ti   -0.00000    0.00843    2.38776
 32 Ti    0.00000   -0.03576   -0.40977
 33 O    -0.72075    0.00551   -0.04842
 34 O     0.72075    0.00551   -0.04842
 35 O    -0.00000    0.02543   -1.19016
 36 O     0.00000   -0.01732    0.28934
 37 Ti   -0.00000    0.11426   -0.45946
 38 Ti   -0.00000    0.03147   -0.49642
 39 O     0.01035   -0.01014    0.06992
 40 O    -0.01035   -0.01014    0.06992
 41 O     0.00000   -0.03152    0.47721
 42 O     0.00000   -0.04991    0.75515
 43 Ti    0.00000   -0.21313   -0.87745
 44 Ti   -0.00000    0.57445   -2.01610
 45 O    -0.42258    1.05089    0.21037
 46 O     0.42258    1.05089    0.21037
 47 O     0.00000   -0.06810    0.43333
 48 O    -0.00000    0.00058    1.97136
 49 Ti    0.00000   -0.00281   -3.02360
 50 Ti   -0.00000    0.00164    3.27994
 51 O    -2.35393   -0.00036   -1.02579
 52 O     2.35393   -0.00036   -1.02579
 53 O    -0.00000    0.01465    0.71579
 54 O     0.00000   -0.00063   -1.94373
 55 Ti    0.00000   -0.00126    2.39007
 56 Ti    0.00000   -0.05490   -0.46669
 57 O    -0.72360    0.02551   -0.04004
 58 O     0.72360    0.02551   -0.04004
 59 O    -0.00000    0.04129   -1.22213
 60 O    -0.00000    0.05449    0.23531
 61 Ti    0.00000   -0.07007   -0.44346
 62 Ti   -0.00000    0.03370   -0.48817
 63 O     0.02121    0.01063    0.07151
 64 O    -0.02121    0.01063    0.07151
 65 O     0.00000   -0.02435    0.83651
 66 O     0.00000   -0.10796    0.69121
 67 Ti   -0.00000    0.44374   -0.71488
 68 Ti   -0.00000    0.80867   -1.00986
 69 O    -0.78992   -1.19715    0.65369
 70 O     0.78992   -1.19715    0.65369
 71 O     0.00000   -0.19150    0.05972
 72 O     0.00000   -0.17128    0.34014
 73 N    -0.00000    0.22090    0.59808
 74 O    -0.00000    0.27707    0.10540
 75 N     0.00000   -0.83907    0.22137

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                 NO               
          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    1.299136   25.569322    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.146650   24.730147    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.386365   23.835794    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.826638   23.784242    ( 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  11:10:18  -2.15   +inf  -619.898889    4      1      
iter:   2  11:12:06  -2.44  -2.66  -620.271936    3      1      
iter:   3  11:13:55  -3.04  -2.65  -619.980199    3      1      
iter:   4  11:15:43  -3.37  -2.98  -619.995083    2      1      
iter:   5  11:17:31  -3.49  -2.94  -619.924632    3      1      
iter:   6  11:19:18  -3.17  -3.25  -619.887780    3      1      
iter:   7  11:21:06  -3.61  -2.71  -619.882346    3      1      
iter:   8  11:22:54  -3.81  -3.19  -619.873715    3      1      
iter:   9  11:24:41  -3.59  -2.83  -619.915088    3      1      
iter:  10  11:26:28  -4.31  -3.39  -619.900204    3      1      
iter:  11  11:28:16  -4.34  -3.61  -619.897050    2      1      
iter:  12  11:30:03  -4.50  -3.66  -619.902369    3      1      
iter:  13  11:31:51  -4.14  -3.56  -619.916801    3      1      
iter:  14  11:33:39  -4.42  -3.38  -619.894066    3      1      
iter:  15  11:35:27  -4.80  -3.96  -619.892279    2      1      
iter:  16  11:37:15  -5.03  -4.05  -619.893540    2      1      
iter:  17  11:39:04  -5.11  -4.18  -619.889901    2      1      
iter:  18  11:40:52  -5.50  -4.09  -619.891545    2      1      
iter:  19  11:42:40  -5.83  -4.41  -619.891886    2      1      
iter:  20  11:44:24  -5.85  -4.56  -619.892452    2      1      
iter:  21  11:46:08  -6.20  -4.76  -619.892217    2      1      
iter:  22  11:47:51  -6.32  -4.88  -619.892399    2      1      
iter:  23  11:49:35  -6.76  -4.95  -619.892239    2      1      
iter:  24  11:51:18  -7.02  -4.97  -619.892365    2      1      
iter:  25  11:53:01  -6.98  -5.13  -619.892234    2      1      
iter:  26  11:54:44  -7.30  -5.22  -619.892289    1      1      
iter:  27  11:56:25  -7.54  -5.39  -619.892296    2      1      

Converged after 27 iterations.

Dipole moment: (-53.280117, -47.207718, 0.542611) |e|*Ang

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

Kinetic:       +666.100044
Potential:     -822.705365
External:        +0.000000
XC:            -495.318925
Entropy (-ST):   -0.380209
Local:          +32.222055
--------------------------
Free energy:   -620.082401
Extrapolated:  -619.892296

Fermi level: -6.24091

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.42812    0.19260
  0   298     -6.27590    0.13036
  0   299     -6.19472    0.08590
  0   300     -5.11007    0.00000

  1   297     -6.48742    0.40963
  1   298     -6.34528    0.32870
  1   299     -6.19161    0.16853
  1   300     -4.88211    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00007    1.97157
  1 Ti   -0.00000    0.00043   -3.03633
  2 Ti    0.00000   -0.00102    3.28098
  3 O    -2.35423   -0.00015   -1.02611
  4 O     2.35423   -0.00015   -1.02611
  5 O     0.00000   -0.00654    0.71349
  6 O    -0.00000    0.00384   -1.94411
  7 Ti    0.00000   -0.00239    2.37376
  8 Ti   -0.00000    0.09269   -0.40969
  9 O    -0.68561    0.00974   -0.07132
 10 O     0.68561    0.00974   -0.07132
 11 O    -0.00000    0.02079   -1.19891
 12 O     0.00000   -0.03182    0.25545
 13 Ti    0.00000   -0.00833   -0.47305
 14 Ti    0.00000   -0.06159   -0.48866
 15 O     0.03092    0.01603    0.07694
 16 O    -0.03092    0.01603    0.07694
 17 O    -0.00000    0.03598    0.86341
 18 O    -0.00000    0.10914    0.71270
 19 Ti    0.00000   -0.15076   -0.66768
 20 Ti    0.00000   -0.92175   -1.68804
 21 O    -0.29724    0.14905    0.30507
 22 O     0.29724    0.14905    0.30507
 23 O    -0.00000    0.25954    0.28208
 24 O    -0.00000    0.00092    1.96882
 25 Ti   -0.00000    0.00075   -3.02187
 26 Ti    0.00000   -0.00001    3.27878
 27 O    -2.35389    0.00063   -1.02575
 28 O     2.35389    0.00063   -1.02575
 29 O    -0.00000    0.00553    0.69838
 30 O    -0.00000    0.00280   -1.94150
 31 Ti   -0.00000    0.00838    2.38726
 32 Ti    0.00000   -0.03579   -0.41496
 33 O    -0.72168    0.00556   -0.04794
 34 O     0.72168    0.00556   -0.04794
 35 O    -0.00000    0.02543   -1.18848
 36 O     0.00000   -0.01735    0.29550
 37 Ti   -0.00000    0.11639   -0.46961
 38 Ti   -0.00000    0.03208   -0.50840
 39 O     0.01053   -0.01036    0.07196
 40 O    -0.01053   -0.01036    0.07196
 41 O     0.00000   -0.03200    0.48498
 42 O     0.00000   -0.05138    0.76622
 43 Ti    0.00000   -0.21636   -0.88015
 44 Ti   -0.00000    0.57305   -1.95198
 45 O    -0.44228    1.06094    0.23673
 46 O     0.44228    1.06094    0.23673
 47 O     0.00000   -0.06947    0.43498
 48 O    -0.00000    0.00058    1.97205
 49 Ti    0.00000   -0.00279   -3.02464
 50 Ti   -0.00000    0.00164    3.28014
 51 O    -2.35391   -0.00037   -1.02564
 52 O     2.35391   -0.00037   -1.02564
 53 O    -0.00000    0.01463    0.71644
 54 O     0.00000   -0.00066   -1.94328
 55 Ti    0.00000   -0.00118    2.38962
 56 Ti    0.00000   -0.05484   -0.47150
 57 O    -0.72455    0.02546   -0.03954
 58 O     0.72455    0.02546   -0.03954
 59 O    -0.00000    0.04132   -1.22068
 60 O    -0.00000    0.05517    0.24082
 61 Ti    0.00000   -0.07093   -0.45290
 62 Ti   -0.00000    0.03393   -0.49832
 63 O     0.02113    0.01045    0.07342
 64 O    -0.02113    0.01045    0.07342
 65 O     0.00000   -0.02452    0.84760
 66 O     0.00000   -0.10937    0.70065
 67 Ti   -0.00000    0.44748   -0.71977
 68 Ti   -0.00000    0.81977   -1.01821
 69 O    -0.79842   -1.21095    0.65621
 70 O     0.79842   -1.21095    0.65621
 71 O     0.00000   -0.19551    0.05933
 72 O     0.00000   -0.02215    0.13544
 73 N    -0.00000    0.08953    0.70012
 74 O    -0.00000    0.11001   -0.01442
 75 N     0.00000   -0.71924    0.23892

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                 NO               
          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    1.300634   25.577996    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.172022   24.761071    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.394913   23.844836    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.834364   23.798165    ( 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  12:00:33  -2.14   +inf  -619.933024    4      1      
iter:   2  12:02:22  -2.41  -2.62  -620.332094    3      1      
iter:   3  12:04:11  -3.05  -2.64  -620.023111    3      1      
iter:   4  12:05:59  -3.38  -2.93  -620.029856    2      1      
iter:   5  12:07:48  -3.58  -2.92  -619.998061    3      1      
iter:   6  12:09:36  -3.20  -3.00  -619.897477    3      1      
iter:   7  12:11:25  -3.61  -2.82  -619.929205    3      1      
iter:   8  12:13:13  -3.68  -3.40  -619.894224    3      1      
iter:   9  12:15:01  -3.88  -2.88  -619.921940    3      1      
iter:  10  12:16:51  -3.82  -3.64  -619.932431    3      1      
iter:  11  12:18:39  -4.28  -3.41  -619.927876    2      1      
iter:  12  12:20:27  -4.61  -3.45  -619.920501    3      1      
iter:  13  12:22:16  -4.22  -3.62  -619.921922    2      1      
iter:  14  12:24:04  -4.37  -3.72  -619.916070    3      1      
iter:  15  12:25:53  -4.70  -3.85  -619.917279    3      1      
iter:  16  12:27:42  -4.89  -3.90  -619.917833    2      1      
iter:  17  12:29:31  -5.20  -4.11  -619.916567    2      1      
iter:  18  12:31:14  -5.48  -4.23  -619.916693    2      1      
iter:  19  12:32:57  -5.71  -4.28  -619.915807    2      1      
iter:  20  12:34:40  -5.73  -4.43  -619.916590    2      1      
iter:  21  12:36:24  -6.21  -4.71  -619.916652    2      1      
iter:  22  12:38:06  -6.20  -4.75  -619.916684    2      1      
iter:  23  12:39:47  -6.52  -4.94  -619.916568    2      1      
iter:  24  12:41:28  -6.87  -5.09  -619.916582    1      1      
iter:  25  12:43:09  -7.03  -5.12  -619.916500    1      1      
iter:  26  12:44:49  -7.07  -5.22  -619.916612    2      1      
iter:  27  12:46:31  -7.26  -5.38  -619.916579    2      1      
iter:  28  12:48:12  -7.51  -5.50  -619.916593    2      1      

Converged after 28 iterations.

Dipole moment: (-53.280228, -47.199184, 0.548543) |e|*Ang

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

Kinetic:       +665.020177
Potential:     -821.884070
External:        +0.000000
XC:            -495.086460
Entropy (-ST):   -0.378462
Local:          +32.222991
--------------------------
Free energy:   -620.105824
Extrapolated:  -619.916593

Fermi level: -6.23534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.42276    0.19265
  0   298     -6.27262    0.13159
  0   299     -6.18740    0.08498
  0   300     -5.10484    0.00000

  1   297     -6.48198    0.40967
  1   298     -6.34169    0.33038
  1   299     -6.18424    0.16665
  1   300     -4.89173    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00008    1.97190
  1 Ti   -0.00000    0.00044   -3.03765
  2 Ti    0.00000   -0.00103    3.28112
  3 O    -2.35491   -0.00015   -1.02568
  4 O     2.35491   -0.00015   -1.02568
  5 O     0.00000   -0.00652    0.71536
  6 O    -0.00000    0.00386   -1.94294
  7 Ti    0.00000   -0.00243    2.37362
  8 Ti   -0.00000    0.09265   -0.41395
  9 O    -0.68629    0.00974   -0.07046
 10 O     0.68629    0.00974   -0.07046
 11 O    -0.00000    0.02086   -1.19713
 12 O     0.00000   -0.03246    0.26134
 13 Ti    0.00000   -0.00862   -0.48268
 14 Ti    0.00000   -0.06215   -0.49900
 15 O     0.03068    0.01616    0.07911
 16 O    -0.03068    0.01616    0.07911
 17 O    -0.00000    0.03742    0.87565
 18 O    -0.00000    0.11086    0.72218
 19 Ti    0.00000   -0.14928   -0.67130
 20 Ti    0.00000   -0.94333   -1.68974
 21 O    -0.29947    0.14940    0.30359
 22 O     0.29947    0.14940    0.30359
 23 O    -0.00000    0.26417    0.27840
 24 O    -0.00000    0.00092    1.96915
 25 Ti   -0.00000    0.00071   -3.02323
 26 Ti    0.00000   -0.00001    3.27890
 27 O    -2.35457    0.00064   -1.02531
 28 O     2.35457    0.00064   -1.02531
 29 O    -0.00000    0.00553    0.70040
 30 O    -0.00000    0.00280   -1.94031
 31 Ti   -0.00000    0.00830    2.38705
 32 Ti    0.00000   -0.03582   -0.41968
 33 O    -0.72238    0.00562   -0.04703
 34 O     0.72238    0.00562   -0.04703
 35 O    -0.00000    0.02544   -1.18653
 36 O     0.00000   -0.01733    0.30226
 37 Ti   -0.00000    0.11779   -0.47937
 38 Ti   -0.00000    0.03254   -0.51937
 39 O     0.01060   -0.01049    0.07399
 40 O    -0.01060   -0.01049    0.07399
 41 O     0.00000   -0.03232    0.49366
 42 O     0.00000   -0.05249    0.77671
 43 Ti    0.00000   -0.21969   -0.88099
 44 Ti   -0.00000    0.56107   -1.85893
 45 O    -0.46318    1.07494    0.26133
 46 O     0.46318    1.07494    0.26133
 47 O     0.00000   -0.06968    0.43508
 48 O    -0.00000    0.00057    1.97238
 49 Ti    0.00000   -0.00277   -3.02601
 50 Ti   -0.00000    0.00164    3.28028
 51 O    -2.35459   -0.00037   -1.02521
 52 O     2.35459   -0.00037   -1.02521
 53 O    -0.00000    0.01462    0.71832
 54 O     0.00000   -0.00068   -1.94212
 55 Ti    0.00000   -0.00106    2.38944
 56 Ti    0.00000   -0.05482   -0.47582
 57 O    -0.72525    0.02541   -0.03862
 58 O     0.72525    0.02541   -0.03862
 59 O    -0.00000    0.04133   -1.21901
 60 O    -0.00000    0.05570    0.24676
 61 Ti    0.00000   -0.07164   -0.46231
 62 Ti   -0.00000    0.03432   -0.50785
 63 O     0.02097    0.01025    0.07538
 64 O    -0.02097    0.01025    0.07538
 65 O     0.00000   -0.02491    0.85904
 66 O     0.00000   -0.11097    0.70973
 67 Ti   -0.00000    0.45006   -0.72355
 68 Ti   -0.00000    0.83376   -1.02718
 69 O    -0.80840   -1.22693    0.65962
 70 O     0.80840   -1.22693    0.65962
 71 O     0.00000   -0.20016    0.05856
 72 O    -0.00000    0.01363    0.06620
 73 N    -0.00000    0.18622    0.66658
 74 O     0.00000   -0.05425   -0.14451
 75 N     0.00000   -0.66802    0.32189

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                 NO               
          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    1.302073   25.585650    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.198469   24.791080    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.401345   23.850494    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.842812   23.811561    ( 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  12:52:19  -2.15   +inf  -619.953873    4      1      
iter:   2  12:54:07  -2.40  -2.64  -620.343060    3      1      
iter:   3  12:55:54  -3.05  -2.65  -620.041783    3      1      
iter:   4  12:57:41  -3.36  -2.94  -620.048337    2      1      
iter:   5  12:59:28  -3.53  -2.93  -620.004534    3      1      
iter:   6  13:01:16  -3.17  -3.07  -619.927727    3      1      
iter:   7  13:03:05  -3.51  -2.76  -619.957939    3      1      
iter:   8  13:04:54  -3.65  -3.38  -619.920985    3      1      
iter:   9  13:06:42  -3.71  -2.85  -619.951354    3      1      
iter:  10  13:08:30  -4.08  -3.54  -619.959474    3      1      
iter:  11  13:10:18  -4.07  -3.42  -619.969784    3      1      
iter:  12  13:12:06  -4.23  -3.36  -619.958200    3      1      
iter:  13  13:13:54  -4.69  -3.48  -619.946059    3      1      
iter:  14  13:15:42  -4.73  -3.77  -619.943127    2      1      
iter:  15  13:17:29  -4.89  -3.94  -619.941322    2      1      
iter:  16  13:19:17  -5.17  -4.05  -619.942644    2      1      
iter:  17  13:21:04  -5.29  -4.10  -619.941820    2      1      
iter:  18  13:22:47  -5.73  -4.25  -619.941992    2      1      
iter:  19  13:24:30  -5.65  -4.28  -619.941721    2      1      
iter:  20  13:26:13  -5.90  -4.47  -619.941692    2      1      
iter:  21  13:27:57  -6.26  -4.71  -619.941695    2      1      
iter:  22  13:29:38  -6.50  -4.74  -619.941699    2      1      
iter:  23  13:31:19  -6.73  -4.80  -619.941447    2      1      
iter:  24  13:33:00  -6.89  -4.96  -619.941989    2      1      
iter:  25  13:34:42  -6.92  -4.89  -619.941648    2      1      
iter:  26  13:36:22  -7.22  -5.26  -619.941651    2      1      
iter:  27  13:38:04  -7.31  -5.33  -619.941662    2      1      
iter:  28  13:39:46  -7.44  -5.41  -619.941680    2      1      

Converged after 28 iterations.

Dipole moment: (-53.280352, -47.184850, 0.546517) |e|*Ang

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

Kinetic:       +664.014180
Potential:     -821.116274
External:        +0.000000
XC:            -494.873278
Entropy (-ST):   -0.377202
Local:          +32.222293
--------------------------
Free energy:   -620.130281
Extrapolated:  -619.941680

Fermi level: -6.23717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.42469    0.19268
  0   298     -6.27623    0.13254
  0   299     -6.18784    0.08425
  0   300     -5.10692    0.00000

  1   297     -6.48385    0.40968
  1   298     -6.34503    0.33165
  1   299     -6.18469    0.16521
  1   300     -4.91411    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00009    1.97179
  1 Ti   -0.00000    0.00044   -3.03806
  2 Ti    0.00000   -0.00104    3.28087
  3 O    -2.35514   -0.00015   -1.02582
  4 O     2.35514   -0.00015   -1.02582
  5 O     0.00000   -0.00651    0.71628
  6 O    -0.00000    0.00388   -1.94257
  7 Ti    0.00000   -0.00245    2.37372
  8 Ti   -0.00000    0.09257   -0.41713
  9 O    -0.68691    0.00973   -0.07004
 10 O     0.68691    0.00973   -0.07004
 11 O    -0.00000    0.02092   -1.19579
 12 O     0.00000   -0.03295    0.26580
 13 Ti    0.00000   -0.00888   -0.49018
 14 Ti    0.00000   -0.06259   -0.50737
 15 O     0.03047    0.01627    0.08055
 16 O    -0.03047    0.01627    0.08055
 17 O    -0.00000    0.03879    0.88474
 18 O    -0.00000    0.11255    0.72903
 19 Ti    0.00000   -0.14722   -0.67173
 20 Ti    0.00000   -0.96383   -1.68709
 21 O    -0.30155    0.14937    0.30107
 22 O     0.30155    0.14937    0.30107
 23 O    -0.00000    0.26888    0.27224
 24 O    -0.00000    0.00092    1.96907
 25 Ti   -0.00000    0.00069   -3.02369
 26 Ti    0.00000   -0.00001    3.27863
 27 O    -2.35478    0.00064   -1.02545
 28 O     2.35478    0.00064   -1.02545
 29 O    -0.00000    0.00553    0.70144
 30 O    -0.00000    0.00280   -1.93993
 31 Ti   -0.00000    0.00822    2.38707
 32 Ti    0.00000   -0.03585   -0.42324
 33 O    -0.72301    0.00566   -0.04660
 34 O     0.72301    0.00566   -0.04660
 35 O    -0.00000    0.02544   -1.18503
 36 O     0.00000   -0.01731    0.30746
 37 Ti   -0.00000    0.11851   -0.48737
 38 Ti   -0.00000    0.03293   -0.52841
 39 O     0.01058   -0.01056    0.07534
 40 O    -0.01058   -0.01056    0.07534
 41 O     0.00000   -0.03259    0.50043
 42 O     0.00000   -0.05342    0.78450
 43 Ti    0.00000   -0.22500   -0.87977
 44 Ti   -0.00000    0.55003   -1.82885
 45 O    -0.48124    1.08745    0.28284
 46 O     0.48124    1.08745    0.28284
 47 O     0.00000   -0.06955    0.43522
 48 O    -0.00000    0.00056    1.97228
 49 Ti    0.00000   -0.00276   -3.02647
 50 Ti   -0.00000    0.00165    3.28003
 51 O    -2.35480   -0.00038   -1.02534
 52 O     2.35480   -0.00038   -1.02534
 53 O    -0.00000    0.01461    0.71926
 54 O     0.00000   -0.00070   -1.94176
 55 Ti    0.00000   -0.00096    2.38949
 56 Ti    0.00000   -0.05476   -0.47906
 57 O    -0.72589    0.02538   -0.03819
 58 O     0.72589    0.02538   -0.03819
 59 O    -0.00000    0.04134   -1.21776
 60 O    -0.00000    0.05609    0.25129
 61 Ti    0.00000   -0.07184   -0.46989
 62 Ti   -0.00000    0.03462   -0.51529
 63 O     0.02079    0.01005    0.07668
 64 O    -0.02079    0.01005    0.07668
 65 O     0.00000   -0.02527    0.86761
 66 O     0.00000   -0.11254    0.71615
 67 Ti   -0.00000    0.45389   -0.72552
 68 Ti   -0.00000    0.84778   -1.03371
 69 O    -0.81705   -1.24070    0.66328
 70 O     0.81705   -1.24070    0.66328
 71 O     0.00000   -0.20524    0.05652
 72 O    -0.00000    0.12917   -0.06152
 73 N    -0.00000    0.17509    0.79764
 74 O     0.00000   -0.20976   -0.17368
 75 N     0.00000   -0.58333    0.34304

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                 NO               
          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    1.304216   25.593023    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.224362   24.821568    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.405888   23.856419    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.850708   23.825284    ( 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  13:43:52  -2.17   +inf  -619.975851    4      1      
iter:   2  13:45:40  -2.42  -2.66  -620.352599    3      1      
iter:   3  13:47:28  -3.07  -2.65  -620.062960    3      1      
iter:   4  13:49:15  -3.38  -2.96  -620.075904    2      1      
iter:   5  13:51:03  -3.48  -2.93  -620.000647    3      1      
iter:   6  13:52:52  -3.20  -3.27  -619.957753    3      1      
iter:   7  13:54:41  -3.59  -2.75  -619.962533    3      1      
iter:   8  13:56:29  -3.72  -3.24  -619.951676    3      1      
iter:   9  13:58:16  -3.60  -2.82  -620.010806    3      1      
iter:  10  14:00:05  -4.32  -3.25  -619.979227    3      1      
iter:  11  14:01:53  -4.30  -3.62  -619.967427    3      1      
iter:  12  14:03:41  -4.23  -3.62  -619.993474    3      1      
iter:  13  14:05:29  -4.04  -3.38  -620.008535    3      1      
iter:  14  14:07:17  -4.37  -3.25  -619.975577    3      1      
iter:  15  14:09:06  -4.26  -3.86  -619.962240    3      1      
iter:  16  14:10:54  -4.83  -3.63  -619.978267    3      1      
iter:  17  14:12:42  -5.06  -3.80  -619.968299    3      1      
iter:  18  14:14:28  -5.71  -4.13  -619.971469    2      1      
iter:  19  14:16:12  -5.79  -4.40  -619.970242    2      1      
iter:  20  14:17:56  -6.03  -4.45  -619.970776    2      1      
iter:  21  14:19:38  -6.26  -4.56  -619.970763    2      1      
iter:  22  14:21:19  -6.37  -4.65  -619.970820    2      1      
iter:  23  14:23:01  -6.43  -4.73  -619.970829    2      1      
iter:  24  14:24:42  -6.52  -4.95  -619.970908    2      1      
iter:  25  14:26:23  -6.77  -5.02  -619.970818    2      1      
iter:  26  14:28:04  -6.99  -5.14  -619.970870    2      1      
iter:  27  14:29:45  -7.26  -5.21  -619.970818    2      1      
iter:  28  14:31:27  -7.32  -5.28  -619.970852    2      1      
iter:  29  14:33:08  -7.60  -5.44  -619.970870    2      1      

Converged after 29 iterations.

Dipole moment: (-53.280490, -47.168133, 0.540224) |e|*Ang

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

Kinetic:       +663.031195
Potential:     -820.362772
External:        +0.000000
XC:            -494.668965
Entropy (-ST):   -0.376157
Local:          +32.217751
--------------------------
Free energy:   -620.158948
Extrapolated:  -619.970870

Fermi level: -6.24299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.43057    0.19270
  0   298     -6.28355    0.13334
  0   299     -6.19234    0.08356
  0   300     -5.11277    0.00000

  1   297     -6.48970    0.40969
  1   298     -6.35212    0.33273
  1   299     -6.18923    0.16388
  1   300     -4.93985    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00010    1.97189
  1 Ti   -0.00000    0.00045   -3.03812
  2 Ti    0.00000   -0.00104    3.28003
  3 O    -2.35501   -0.00015   -1.02595
  4 O     2.35501   -0.00015   -1.02595
  5 O     0.00000   -0.00650    0.71662
  6 O    -0.00000    0.00390   -1.94237
  7 Ti    0.00000   -0.00247    2.37374
  8 Ti   -0.00000    0.09250   -0.41998
  9 O    -0.68755    0.00972   -0.06987
 10 O     0.68755    0.00972   -0.06987
 11 O    -0.00000    0.02096   -1.19495
 12 O     0.00000   -0.03336    0.26976
 13 Ti    0.00000   -0.00885   -0.49664
 14 Ti    0.00000   -0.06294   -0.51397
 15 O     0.03051    0.01634    0.08192
 16 O    -0.03051    0.01634    0.08192
 17 O    -0.00000    0.04034    0.89230
 18 O    -0.00000    0.11417    0.73473
 19 Ti    0.00000   -0.14400   -0.67055
 20 Ti    0.00000   -0.98251   -1.67859
 21 O    -0.30377    0.14871    0.29813
 22 O     0.30377    0.14871    0.29813
 23 O    -0.00000    0.27328    0.26527
 24 O    -0.00000    0.00092    1.96916
 25 Ti   -0.00000    0.00066   -3.02379
 26 Ti    0.00000   -0.00001    3.27777
 27 O    -2.35465    0.00065   -1.02558
 28 O     2.35465    0.00065   -1.02558
 29 O    -0.00000    0.00554    0.70192
 30 O    -0.00000    0.00280   -1.93971
 31 Ti   -0.00000    0.00814    2.38700
 32 Ti    0.00000   -0.03587   -0.42649
 33 O    -0.72364    0.00571   -0.04642
 34 O     0.72364    0.00571   -0.04642
 35 O    -0.00000    0.02546   -1.18407
 36 O     0.00000   -0.01725    0.31228
 37 Ti   -0.00000    0.11869   -0.49437
 38 Ti   -0.00000    0.03318   -0.53554
 39 O     0.01090   -0.01058    0.07669
 40 O    -0.01090   -0.01058    0.07669
 41 O     0.00000   -0.03274    0.50774
 42 O     0.00000   -0.05404    0.79128
 43 Ti    0.00000   -0.23067   -0.87685
 44 Ti   -0.00000    0.53214   -1.79811
 45 O    -0.49909    1.10166    0.30254
 46 O     0.49909    1.10166    0.30254
 47 O     0.00000   -0.06861    0.43495
 48 O    -0.00000    0.00055    1.97238
 49 Ti    0.00000   -0.00273   -3.02658
 50 Ti   -0.00000    0.00166    3.27919
 51 O    -2.35467   -0.00039   -1.02548
 52 O     2.35467   -0.00039   -1.02548
 53 O    -0.00000    0.01459    0.71962
 54 O     0.00000   -0.00071   -1.94156
 55 Ti    0.00000   -0.00087    2.38944
 56 Ti    0.00000   -0.05471   -0.48199
 57 O    -0.72653    0.02535   -0.03800
 58 O     0.72653    0.02535   -0.03800
 59 O    -0.00000    0.04135   -1.21699
 60 O    -0.00000    0.05636    0.25535
 61 Ti    0.00000   -0.07191   -0.47674
 62 Ti   -0.00000    0.03494   -0.52124
 63 O     0.02102    0.00985    0.07798
 64 O    -0.02102    0.00985    0.07798
 65 O     0.00000   -0.02587    0.87555
 66 O     0.00000   -0.11424    0.72160
 67 Ti   -0.00000    0.45687   -0.72638
 68 Ti   -0.00000    0.86330   -1.03927
 69 O    -0.82643   -1.25521    0.66803
 70 O     0.82643   -1.25521    0.66803
 71 O     0.00000   -0.21066    0.05427
 72 O    -0.00000    0.21141   -0.18797
 73 N    -0.00000    0.17466    0.92085
 74 O     0.00000   -0.43864   -0.21252
 75 N     0.00000   -0.40941    0.36057

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                 NO               
          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    1.306333   25.601477    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.249819   24.852422    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.412020   23.864386    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.858377   23.839565    ( 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  14:37:16  -2.14   +inf  -620.086827    4      1      
iter:   2  14:39:04  -2.32  -2.52  -620.550205    3      1      
iter:   3  14:40:52  -3.06  -2.59  -620.176299    3      1      
iter:   4  14:42:40  -3.40  -2.80  -620.163235    2      1      
iter:   5  14:44:28  -3.59  -2.82  -620.135799    2      1      
iter:   6  14:46:17  -3.38  -2.87  -619.980658    3      1      
iter:   7  14:48:06  -3.65  -3.18  -619.983087    3      1      
iter:   8  14:49:54  -3.89  -3.31  -620.014418    3      1      
iter:   9  14:51:42  -4.10  -3.45  -620.023951    3      1      
iter:  10  14:53:30  -3.96  -3.39  -619.989343    3      1      
iter:  11  14:55:18  -4.21  -3.49  -620.000916    3      1      
iter:  12  14:57:06  -4.65  -4.10  -619.999522    2      1      
iter:  13  14:58:54  -4.86  -4.19  -620.000500    3      1      
iter:  14  15:00:42  -5.21  -4.34  -619.999529    2      1      
iter:  15  15:02:30  -5.34  -4.51  -620.000296    2      1      
iter:  16  15:04:17  -5.46  -4.54  -620.000116    2      1      
iter:  17  15:06:00  -5.82  -4.70  -619.999957    2      1      
iter:  18  15:07:43  -5.91  -4.87  -619.999587    2      1      
iter:  19  15:09:26  -6.08  -4.92  -619.999830    2      1      
iter:  20  15:11:10  -6.37  -5.14  -619.999804    2      1      
iter:  21  15:12:53  -6.41  -5.18  -619.999835    2      1      
iter:  22  15:14:34  -6.53  -5.24  -619.999756    2      1      
iter:  23  15:16:15  -6.60  -5.35  -619.999806    2      1      
iter:  24  15:17:56  -6.91  -5.53  -619.999796    2      1      
iter:  25  15:19:37  -7.04  -5.59  -619.999814    2      1      
iter:  26  15:21:19  -7.06  -5.64  -619.999802    2      1      
iter:  27  15:23:00  -7.12  -5.73  -619.999812    2      1      
iter:  28  15:24:41  -7.29  -5.77  -619.999798    2      1      
iter:  29  15:26:22  -7.49  -5.80  -619.999805    2      1      

Converged after 29 iterations.

Dipole moment: (-53.280527, -47.148160, 0.520472) |e|*Ang

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

Kinetic:       +661.862351
Potential:     -819.480198
External:        +0.000000
XC:            -494.407139
Entropy (-ST):   -0.376076
Local:          +32.213219
--------------------------
Free energy:   -620.187843
Extrapolated:  -619.999805

Fermi level: -6.26138

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.44881    0.19266
  0   298     -6.30235    0.13356
  0   299     -6.21006    0.08321
  0   300     -5.13092    0.00000

  1   297     -6.50795    0.40965
  1   298     -6.37083    0.33300
  1   299     -6.20700    0.16325
  1   300     -4.97145    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00011    1.97218
  1 Ti   -0.00000    0.00046   -3.03870
  2 Ti    0.00000   -0.00104    3.27930
  3 O    -2.35461   -0.00015   -1.02602
  4 O     2.35461   -0.00015   -1.02602
  5 O     0.00000   -0.00649    0.71611
  6 O    -0.00000    0.00391   -1.94256
  7 Ti    0.00000   -0.00245    2.37311
  8 Ti   -0.00000    0.09247   -0.42166
  9 O    -0.68788    0.00971   -0.07003
 10 O     0.68788    0.00971   -0.07003
 11 O    -0.00000    0.02097   -1.19516
 12 O     0.00000   -0.03334    0.27064
 13 Ti    0.00000   -0.00866   -0.49852
 14 Ti    0.00000   -0.06330   -0.51491
 15 O     0.03095    0.01638    0.08226
 16 O    -0.03095    0.01638    0.08226
 17 O    -0.00000    0.04187    0.89397
 18 O    -0.00000    0.11539    0.73405
 19 Ti    0.00000   -0.13993   -0.66311
 20 Ti    0.00000   -0.99769   -1.66268
 21 O    -0.30591    0.14732    0.29324
 22 O     0.30591    0.14732    0.29324
 23 O    -0.00000    0.27682    0.25452
 24 O    -0.00000    0.00093    1.96946
 25 Ti   -0.00000    0.00063   -3.02438
 26 Ti    0.00000   -0.00001    3.27705
 27 O    -2.35425    0.00065   -1.02565
 28 O     2.35425    0.00065   -1.02565
 29 O    -0.00000    0.00555    0.70150
 30 O    -0.00000    0.00281   -1.93989
 31 Ti   -0.00000    0.00812    2.38635
 32 Ti    0.00000   -0.03590   -0.42850
 33 O    -0.72397    0.00575   -0.04656
 34 O     0.72397    0.00575   -0.04656
 35 O    -0.00000    0.02546   -1.18420
 36 O     0.00000   -0.01721    0.31389
 37 Ti   -0.00000    0.11723   -0.49743
 38 Ti   -0.00000    0.03322   -0.53693
 39 O     0.01150   -0.01045    0.07712
 40 O    -0.01150   -0.01045    0.07712
 41 O     0.00000   -0.03273    0.51263
 42 O     0.00000   -0.05421    0.79153
 43 Ti    0.00000   -0.23627   -0.86694
 44 Ti   -0.00000    0.50774   -1.72057
 45 O    -0.51582    1.11522    0.31810
 46 O     0.51582    1.11522    0.31810
 47 O     0.00000   -0.06694    0.43097
 48 O    -0.00000    0.00054    1.97268
 49 Ti    0.00000   -0.00271   -3.02719
 50 Ti   -0.00000    0.00166    3.27846
 51 O    -2.35427   -0.00039   -1.02555
 52 O     2.35427   -0.00039   -1.02555
 53 O    -0.00000    0.01458    0.71913
 54 O     0.00000   -0.00072   -1.94176
 55 Ti    0.00000   -0.00085    2.38879
 56 Ti    0.00000   -0.05468   -0.48378
 57 O    -0.72686    0.02533   -0.03814
 58 O     0.72686    0.02533   -0.03814
 59 O    -0.00000    0.04133   -1.21720
 60 O    -0.00000    0.05625    0.25640
 61 Ti    0.00000   -0.07076   -0.47988
 62 Ti   -0.00000    0.03530   -0.52170
 63 O     0.02164    0.00963    0.07836
 64 O    -0.02164    0.00963    0.07836
 65 O     0.00000   -0.02668    0.87804
 66 O     0.00000   -0.11563    0.72094
 67 Ti   -0.00000    0.45861   -0.72070
 68 Ti   -0.00000    0.87808   -1.03918
 69 O    -0.83566   -1.26842    0.67026
 70 O     0.83566   -1.26842    0.67026
 71 O     0.00000   -0.21612    0.04945
 72 O    -0.00000    0.35442   -0.39333
 73 N    -0.00000    0.08449    1.02637
 74 O     0.00000   -0.72263   -0.31586
 75 N     0.00000   -0.22772    0.38429

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                 NO               
          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    1.309652   25.609529    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.273431   24.884710    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.414139   23.873497    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.864949   23.855244    ( 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  15:30:29  -2.18   +inf  -620.042942    4      1      
iter:   2  15:32:16  -2.43  -2.64  -620.441371    3      1      
iter:   3  15:34:04  -3.10  -2.64  -620.138670    3      1      
iter:   4  15:35:52  -3.42  -2.92  -620.148491    2      1      
iter:   5  15:37:40  -3.57  -2.91  -620.092788    3      1      
iter:   6  15:39:28  -3.24  -3.07  -620.013723    2      1      
iter:   7  15:41:16  -3.62  -2.80  -620.030548    3      1      
iter:   8  15:43:04  -3.68  -3.33  -620.012071    3      1      
iter:   9  15:44:51  -3.76  -2.84  -620.046599    3      1      
iter:  10  15:46:39  -4.20  -3.49  -620.043471    2      1      
iter:  11  15:48:26  -4.27  -3.53  -620.038275    2      1      
iter:  12  15:50:14  -4.41  -3.61  -620.040177    3      1      
iter:  13  15:52:02  -4.45  -3.58  -620.034601    3      1      
iter:  14  15:53:51  -4.75  -3.85  -620.032474    3      1      
iter:  15  15:55:39  -4.91  -3.93  -620.036252    2      1      
iter:  16  15:57:26  -5.01  -3.97  -620.033412    2      1      
iter:  17  15:59:13  -5.48  -4.17  -620.033511    2      1      
iter:  18  16:00:56  -5.49  -4.23  -620.032192    3      1      
iter:  19  16:02:40  -5.88  -4.40  -620.032863    2      1      
iter:  20  16:04:24  -6.05  -4.54  -620.032927    2      1      
iter:  21  16:06:06  -6.25  -4.62  -620.032972    2      1      
iter:  22  16:07:47  -6.37  -4.78  -620.032673    2      1      
iter:  23  16:09:28  -6.60  -4.85  -620.032913    2      1      
iter:  24  16:11:09  -6.84  -5.07  -620.032923    2      1      
iter:  25  16:12:50  -6.93  -5.20  -620.032899    2      1      
iter:  26  16:14:31  -7.08  -5.24  -620.032904    2      1      
iter:  27  16:16:12  -7.14  -5.35  -620.032840    2      1      
iter:  28  16:17:53  -7.44  -5.40  -620.032869    2      1      

Converged after 28 iterations.

Dipole moment: (-53.280620, -47.129229, 0.505840) |e|*Ang

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

Kinetic:       +660.869487
Potential:     -818.728296
External:        +0.000000
XC:            -494.200500
Entropy (-ST):   -0.375542
Local:          +32.214212
--------------------------
Free energy:   -620.220640
Extrapolated:  -620.032869

Fermi level: -6.27485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.46225    0.19265
  0   298     -6.31680    0.13408
  0   299     -6.22234    0.08259
  0   300     -5.14453    0.00000

  1   297     -6.52133    0.40962
  1   298     -6.38513    0.33368
  1   299     -6.21936    0.16211
  1   300     -5.00364    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00012    1.97286
  1 Ti   -0.00000    0.00046   -3.03928
  2 Ti    0.00000   -0.00105    3.27866
  3 O    -2.35471   -0.00015   -1.02570
  4 O     2.35471   -0.00015   -1.02570
  5 O     0.00000   -0.00648    0.71733
  6 O    -0.00000    0.00392   -1.94195
  7 Ti    0.00000   -0.00246    2.37333
  8 Ti   -0.00000    0.09240   -0.42331
  9 O    -0.68828    0.00970   -0.06954
 10 O     0.68828    0.00970   -0.06954
 11 O    -0.00000    0.02099   -1.19404
 12 O     0.00000   -0.03349    0.27386
 13 Ti    0.00000   -0.00819   -0.50294
 14 Ti    0.00000   -0.06360   -0.51880
 15 O     0.03104    0.01633    0.08310
 16 O    -0.03104    0.01633    0.08310
 17 O    -0.00000    0.04339    0.89865
 18 O    -0.00000    0.11670    0.73679
 19 Ti    0.00000   -0.13506   -0.65870
 20 Ti    0.00000   -1.01332   -1.64716
 21 O    -0.30822    0.14524    0.28875
 22 O     0.30822    0.14524    0.28875
 23 O    -0.00000    0.28026    0.24445
 24 O    -0.00000    0.00093    1.97014
 25 Ti   -0.00000    0.00058   -3.02502
 26 Ti    0.00000   -0.00001    3.27639
 27 O    -2.35436    0.00065   -1.02533
 28 O     2.35436    0.00065   -1.02533
 29 O    -0.00000    0.00555    0.70288
 30 O    -0.00000    0.00281   -1.93926
 31 Ti   -0.00000    0.00804    2.38652
 32 Ti    0.00000   -0.03592   -0.43059
 33 O    -0.72436    0.00580   -0.04608
 34 O     0.72436    0.00580   -0.04608
 35 O    -0.00000    0.02548   -1.18295
 36 O     0.00000   -0.01709    0.31817
 37 Ti   -0.00000    0.11578   -0.50303
 38 Ti   -0.00000    0.03325   -0.54128
 39 O     0.01197   -0.01036    0.07793
 40 O    -0.01197   -0.01036    0.07793
 41 O     0.00000   -0.03259    0.52021
 42 O     0.00000   -0.05421    0.79518
 43 Ti    0.00000   -0.24223   -0.85980
 44 Ti   -0.00000    0.47556   -1.64391
 45 O    -0.53423    1.13253    0.33445
 46 O     0.53423    1.13253    0.33445
 47 O     0.00000   -0.06437    0.42826
 48 O    -0.00000    0.00053    1.97336
 49 Ti    0.00000   -0.00267   -3.02783
 50 Ti   -0.00000    0.00166    3.27782
 51 O    -2.35437   -0.00039   -1.02522
 52 O     2.35437   -0.00039   -1.02522
 53 O    -0.00000    0.01457    0.72039
 54 O     0.00000   -0.00073   -1.94114
 55 Ti    0.00000   -0.00077    2.38896
 56 Ti    0.00000   -0.05462   -0.48553
 57 O    -0.72726    0.02530   -0.03764
 58 O     0.72726    0.02530   -0.03764
 59 O    -0.00000    0.04134   -1.21607
 60 O    -0.00000    0.05620    0.25980
 61 Ti    0.00000   -0.06988   -0.48573
 62 Ti   -0.00000    0.03570   -0.52545
 63 O     0.02207    0.00949    0.07917
 64 O    -0.02207    0.00949    0.07917
 65 O     0.00000   -0.02752    0.88414
 66 O     0.00000   -0.11747    0.72383
 67 Ti   -0.00000    0.46005   -0.71787
 68 Ti   -0.00000    0.89601   -1.04301
 69 O    -0.84651   -1.28421    0.67591
 70 O     0.84651   -1.28421    0.67591
 71 O     0.00000   -0.22222    0.04597
 72 O    -0.00000    0.35931   -0.51153
 73 N    -0.00000    0.14716    0.96964
 74 O     0.00000   -0.94740   -0.40818
 75 N     0.00000   -0.04241    0.41354

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                 NO               
          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    1.313098   25.617249    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.296510   24.917380    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.414237   23.883296    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.871857   23.872047    ( 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  16:22:01  -2.19   +inf  -620.069766    3      1      
iter:   2  16:23:48  -2.46  -2.67  -620.452544    3      1      
iter:   3  16:25:35  -3.13  -2.65  -620.162822    3      1      
iter:   4  16:27:23  -3.44  -2.95  -620.181111    2      1      
iter:   5  16:29:11  -3.46  -2.91  -620.078624    3      1      
iter:   6  16:31:00  -3.21  -3.47  -620.054920    3      1      
iter:   7  16:32:48  -3.64  -2.75  -620.050276    3      1      
iter:   8  16:34:36  -3.71  -3.05  -620.054218    3      1      
iter:   9  16:36:24  -3.51  -2.76  -620.125026    3      1      
iter:  10  16:38:13  -4.22  -3.15  -620.078557    3      1      
iter:  11  16:40:00  -4.18  -3.58  -620.059536    3      1      
iter:  12  16:41:48  -4.26  -3.49  -620.083219    3      1      
iter:  13  16:43:35  -4.04  -3.49  -620.099345    3      1      
iter:  14  16:45:23  -4.53  -3.31  -620.073631    3      1      
iter:  15  16:47:10  -4.41  -3.82  -620.060975    3      1      
iter:  16  16:48:57  -4.94  -3.73  -620.074639    3      1      
iter:  17  16:50:44  -5.00  -3.83  -620.063956    3      1      
iter:  18  16:52:26  -5.56  -3.99  -620.066500    2      1      
iter:  19  16:54:09  -5.74  -4.29  -620.067630    2      1      
iter:  20  16:55:52  -5.88  -4.55  -620.067880    2      1      
iter:  21  16:57:36  -6.27  -4.66  -620.068116    2      1      
iter:  22  16:59:18  -6.34  -4.82  -620.067949    2      1      
iter:  23  17:01:01  -6.68  -4.93  -620.067980    2      1      
iter:  24  17:02:45  -6.76  -4.96  -620.067958    2      1      
iter:  25  17:04:28  -6.97  -5.15  -620.067950    2      1      
iter:  26  17:06:11  -7.04  -5.29  -620.067922    2      1      
iter:  27  17:07:55  -7.28  -5.35  -620.067985    1      1      
iter:  28  17:09:38  -7.30  -5.44  -620.067912    2      1      
iter:  29  17:11:21  -7.68  -5.79  -620.067938    2      1      

Converged after 29 iterations.

Dipole moment: (-53.280671, -47.108640, 0.488112) |e|*Ang

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

Kinetic:       +659.942576
Potential:     -818.032928
External:        +0.000000
XC:            -494.011519
Entropy (-ST):   -0.375078
Local:          +32.221472
--------------------------
Free energy:   -620.255477
Extrapolated:  -620.067938

Fermi level: -6.29139

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.47872    0.19263
  0   298     -6.33419    0.13454
  0   299     -6.23764    0.08195
  0   300     -5.16094    0.00000

  1   297     -6.53781    0.40960
  1   298     -6.40238    0.33427
  1   299     -6.23478    0.16095
  1   300     -5.03896    0.00000



Forces in eV/Ang:
  0 O     0.00000    0.00012    1.97334
  1 Ti   -0.00000    0.00047   -3.03957
  2 Ti    0.00000   -0.00106    3.27819
  3 O    -2.35474   -0.00015   -1.02543
  4 O     2.35474   -0.00015   -1.02543
  5 O     0.00000   -0.00646    0.71797
  6 O    -0.00000    0.00393   -1.94134
  7 Ti    0.00000   -0.00246    2.37282
  8 Ti   -0.00000    0.09232   -0.42572
  9 O    -0.68865    0.00968   -0.06928
 10 O     0.68865    0.00968   -0.06928
 11 O    -0.00000    0.02102   -1.19365
 12 O     0.00000   -0.03356    0.27618
 13 Ti    0.00000   -0.00762   -0.50648
 14 Ti    0.00000   -0.06391   -0.52121
 15 O     0.03142    0.01625    0.08397
 16 O    -0.03142    0.01625    0.08397
 17 O    -0.00000    0.04498    0.90208
 18 O    -0.00000    0.11797    0.73804
 19 Ti    0.00000   -0.12977   -0.65328
 20 Ti    0.00000   -1.02880   -1.62951
 21 O    -0.31063    0.14284    0.28397
 22 O     0.31063    0.14284    0.28397
 23 O    -0.00000    0.28372    0.23348
 24 O    -0.00000    0.00093    1.97064
 25 Ti   -0.00000    0.00054   -3.02536
 26 Ti    0.00000   -0.00001    3.27590
 27 O    -2.35438    0.00066   -1.02506
 28 O     2.35438    0.00066   -1.02506
 29 O    -0.00000    0.00556    0.70368
 30 O    -0.00000    0.00281   -1.93865
 31 Ti   -0.00000    0.00798    2.38596
 32 Ti    0.00000   -0.03594   -0.43352
 33 O    -0.72474    0.00586   -0.04581
 34 O     0.72474    0.00586   -0.04581
 35 O    -0.00000    0.02548   -1.18245
 36 O     0.00000   -0.01696    0.32152
 37 Ti   -0.00000    0.11383   -0.50791
 38 Ti   -0.00000    0.03323   -0.54422
 39 O     0.01261   -0.01024    0.07876
 40 O    -0.01261   -0.01024    0.07876
 41 O     0.00000   -0.03238    0.52773
 42 O     0.00000   -0.05402    0.79736
 43 Ti    0.00000   -0.24890   -0.85168
 44 Ti   -0.00000    0.43953   -1.56570
 45 O    -0.55295    1.15033    0.35062
 46 O     0.55295    1.15033    0.35062
 47 O     0.00000   -0.06149    0.42501
 48 O    -0.00000    0.00053    1.97384
 49 Ti    0.00000   -0.00264   -3.02819
 50 Ti   -0.00000    0.00167    3.27735
 51 O    -2.35439   -0.00040   -1.02495
 52 O     2.35439   -0.00040   -1.02495
 53 O    -0.00000    0.01454    0.72105
 54 O     0.00000   -0.00075   -1.94054
 55 Ti    0.00000   -0.00071    2.38841
 56 Ti    0.00000   -0.05455   -0.48805
 57 O    -0.72764    0.02526   -0.03737
 58 O     0.72764    0.02526   -0.03737
 59 O    -0.00000    0.04132   -1.21566
 60 O    -0.00000    0.05606    0.26231
 61 Ti    0.00000   -0.06866   -0.49088
 62 Ti   -0.00000    0.03614   -0.52783
 63 O     0.02273    0.00936    0.08002
 64 O    -0.02273    0.00936    0.08002
 65 O     0.00000   -0.02848    0.88925
 66 O     0.00000   -0.11935    0.72534
 67 Ti   -0.00000    0.46178   -0.71448
 68 Ti   -0.00000    0.91519   -1.04607
 69 O    -0.85744   -1.30019    0.68197
 70 O     0.85744   -1.30019    0.68197
 71 O     0.00000   -0.22860    0.04194
 72 O    -0.00000    0.32737   -0.59956
 73 N    -0.00000    0.23903    0.95974
 74 O     0.00000   -1.15685   -0.50149
 75 N    -0.00000    0.16326    0.39307

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                 NO               
          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    1.319742   25.627369    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.311886   24.954307    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.402983   23.898584    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.884900   23.892521    ( 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  17:30:43  -2.11   +inf  -620.125362    4      1      
iter:   2  17:32:32  -2.75  -3.41  -620.115284    3      1      
iter:   3  17:34:20  -3.05  -3.37  -620.131902    2      1      
iter:   4  17:36:08  -3.26  -3.42  -620.131384    2      1      
iter:   5  17:37:57  -3.37  -3.45  -620.126342    2      1      
iter:   6  17:39:45  -3.43  -3.62  -620.122625    3      1      
iter:   7  17:41:35  -4.02  -3.87  -620.121115    2      1      
iter:   8  17:43:24  -3.98  -3.97  -620.122544    2      1      
iter:   9  17:45:13  -4.14  -4.04  -620.121306    2      1      
iter:  10  17:47:02  -4.49  -4.20  -620.121390    2      1      
iter:  11  17:48:52  -4.62  -4.31  -620.120541    2      1      
iter:  12  17:50:41  -4.72  -4.42  -620.120961    2      1      
iter:  13  17:52:31  -5.01  -4.47  -620.120573    2      1      
iter:  14  17:54:20  -5.04  -4.51  -620.120952    2      1      
iter:  15  17:56:10  -5.23  -4.70  -620.121126    2      1      
iter:  16  17:57:59  -5.33  -4.90  -620.121370    2      1      
iter:  17  17:59:49  -5.30  -4.90  -620.121356    2      1      
iter:  18  18:01:39  -5.70  -4.94  -620.121336    2      1      
iter:  19  18:03:22  -5.86  -5.16  -620.121088    2      1      
iter:  20  18:05:05  -5.97  -5.20  -620.121299    2      1      
iter:  21  18:06:48  -6.06  -5.29  -620.121346    2      1      
iter:  22  18:08:32  -6.32  -5.22  -620.121325    2      1      
iter:  23  18:10:14  -6.47  -5.39  -620.121214    2      1      
iter:  24  18:11:58  -6.67  -5.54  -620.121252    2      1      
iter:  25  18:13:41  -6.70  -5.63  -620.121245    2      1      
iter:  26  18:15:24  -7.01  -5.73  -620.121299    2      1      
iter:  27  18:17:08  -7.05  -5.72  -620.121252    2      1      
iter:  28  18:18:51  -7.25  -5.84  -620.121242    2      1      
iter:  29  18:20:32  -7.55  -5.96  -620.121269    2      1      

Converged after 29 iterations.

Dipole moment: (-53.281150, -47.100805, 0.523522) |e|*Ang

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

Kinetic:       +659.099597
Potential:     -817.308471
External:        +0.000000
XC:            -493.956839
Entropy (-ST):   -0.369403
Local:          +32.229147
--------------------------
Free energy:   -620.305970
Extrapolated:  -620.121269

Fermi level: -6.25816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.44631    0.19284
  0   298     -6.30838    0.13844
  0   299     -6.19858    0.07896
  0   300     -5.12904    0.00000

  1   297     -6.50514    0.40978
  1   298     -6.37539    0.33936
  1   299     -6.19589    0.15519
  1   300     -5.07706    0.00000



Forces in eV/Ang:
  0 O    -0.00000    0.00016    1.97385
  1 Ti   -0.00000    0.00049   -3.04141
  2 Ti    0.00000   -0.00107    3.27824
  3 O    -2.35543   -0.00015   -1.02564
  4 O     2.35543   -0.00015   -1.02564
  5 O     0.00000   -0.00642    0.72073
  6 O    -0.00000    0.00402   -1.94005
  7 Ti    0.00000   -0.00250    2.37243
  8 Ti   -0.00000    0.09208   -0.44014
  9 O    -0.69148    0.00969   -0.06785
 10 O     0.69148    0.00969   -0.06785
 11 O    -0.00000    0.02122   -1.18824
 12 O     0.00000   -0.03573    0.29492
 13 Ti    0.00000   -0.00649   -0.53707
 14 Ti    0.00000   -0.06471   -0.55497
 15 O     0.03046    0.01605    0.09094
 16 O    -0.03046    0.01605    0.09094
 17 O    -0.00000    0.04640    0.93872
 18 O    -0.00000    0.12081    0.77093
 19 Ti    0.00000   -0.12393   -0.67765
 20 Ti    0.00000   -1.06401   -1.64450
 21 O    -0.31501    0.14002    0.28497
 22 O     0.31501    0.14002    0.28497
 23 O    -0.00000    0.29140    0.23390
 24 O    -0.00000    0.00093    1.97117
 25 Ti   -0.00000    0.00044   -3.02734
 26 Ti    0.00000   -0.00002    3.27590
 27 O    -2.35506    0.00068   -1.02525
 28 O     2.35506    0.00068   -1.02525
 29 O    -0.00000    0.00556    0.70695
 30 O    -0.00000    0.00281   -1.93729
 31 Ti   -0.00000    0.00771    2.38532
 32 Ti    0.00000   -0.03603   -0.44950
 33 O    -0.72758    0.00603   -0.04428
 34 O     0.72758    0.00603   -0.04428
 35 O    -0.00000    0.02553   -1.17654
 36 O     0.00000   -0.01654    0.34321
 37 Ti   -0.00000    0.11703   -0.53783
 38 Ti   -0.00000    0.03397   -0.57930
 39 O     0.01267   -0.01064    0.08498
 40 O    -0.01267   -0.01064    0.08498
 41 O     0.00000   -0.03236    0.55546
 42 O     0.00000   -0.05432    0.83236
 43 Ti    0.00000   -0.25813   -0.87255
 44 Ti   -0.00000    0.39060   -1.54500
 45 O    -0.58158    1.19013    0.38081
 46 O     0.58158    1.19013    0.38081
 47 O     0.00000   -0.05775    0.43528
 48 O    -0.00000    0.00049    1.97437
 49 Ti    0.00000   -0.00256   -3.03019
 50 Ti   -0.00000    0.00169    3.27740
 51 O    -2.35507   -0.00042   -1.02514
 52 O     2.35507   -0.00042   -1.02514
 53 O    -0.00000    0.01449    0.72382
 54 O     0.00000   -0.00082   -1.93926
 55 Ti    0.00000   -0.00041    2.38779
 56 Ti    0.00000   -0.05435   -0.50250
 57 O    -0.73049    0.02508   -0.03583
 58 O     0.73049    0.02508   -0.03583
 59 O    -0.00000    0.04140   -1.21043
 60 O    -0.00000    0.05748    0.28107
 61 Ti    0.00000   -0.07192   -0.52109
 62 Ti   -0.00000    0.03721   -0.56195
 63 O     0.02230    0.00933    0.08641
 64 O    -0.02230    0.00933    0.08641
 65 O     0.00000   -0.02927    0.92699
 66 O     0.00000   -0.12409    0.75905
 67 Ti   -0.00000    0.46722   -0.73998
 68 Ti   -0.00000    0.95548   -1.08392
 69 O    -0.87860   -1.33759    0.70547
 70 O     0.87860   -1.33759    0.70547
 71 O     0.00000   -0.24004    0.04848
 72 O     0.00000   -0.18557   -0.36013
 73 N    -0.00000    1.05927    0.37001
 74 O     0.00000   -1.49235   -0.54727
 75 N    -0.00000    0.13125    0.70303

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                 NO               
          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    1.324256   25.639514    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.327216   24.991253    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.382317   23.914401    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.905381   23.916508    ( 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  18:24:38  -1.95   +inf  -620.255611    4      1      
iter:   2  18:26:27  -2.59  -3.08  -620.183857    3      1      
iter:   3  18:28:15  -2.81  -2.85  -620.220821    3      1      
iter:   4  18:30:04  -3.03  -3.30  -620.200699    3      1      
iter:   5  18:31:54  -3.23  -3.44  -620.210326    2      1      
iter:   6  18:33:43  -3.40  -3.42  -620.208739    3      1      
iter:   7  18:35:31  -3.41  -3.53  -620.184759    3      1      
iter:   8  18:37:20  -4.04  -3.52  -620.196204    3      1      
iter:   9  18:39:07  -4.15  -3.99  -620.194793    2      1      
iter:  10  18:40:55  -4.35  -4.08  -620.196178    2      1      
iter:  11  18:42:43  -4.58  -4.15  -620.196297    2      1      
iter:  12  18:44:30  -4.80  -4.25  -620.195569    2      1      
iter:  13  18:46:17  -4.90  -4.32  -620.195499    2      1      
iter:  14  18:48:04  -5.12  -4.51  -620.195244    2      1      
iter:  15  18:49:52  -5.26  -4.55  -620.196048    2      1      
iter:  16  18:51:41  -5.50  -4.73  -620.195527    2      1      
iter:  17  18:53:29  -5.56  -4.84  -620.195740    2      1      
iter:  18  18:55:12  -5.72  -4.92  -620.195448    2      1      
iter:  19  18:56:56  -5.76  -4.94  -620.195660    2      1      
iter:  20  18:58:39  -6.05  -5.21  -620.195657    2      1      
iter:  21  19:00:22  -6.28  -5.29  -620.195636    2      1      
iter:  22  19:02:05  -6.39  -5.30  -620.195634    1      1      
iter:  23  19:03:48  -6.57  -5.30  -620.195638    2      1      
iter:  24  19:05:30  -6.65  -5.29  -620.195766    2      1      
iter:  25  19:07:12  -6.61  -5.31  -620.195662    2      1      
iter:  26  19:08:53  -6.81  -5.36  -620.195647    2      1      
iter:  27  19:10:34  -6.99  -5.33  -620.195634    2      1      
iter:  28  19:12:15  -7.03  -5.30  -620.195586    2      1      
iter:  29  19:13:56  -7.36  -5.26  -620.195574    2      1      
iter:  30  19:15:37  -7.57  -5.27  -620.195538    2      1      

Converged after 30 iterations.

Dipole moment: (-53.281742, -47.086629, 0.564884) |e|*Ang

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

Kinetic:       +658.402080
Potential:     -816.641079
External:        +0.000000
XC:            -494.006379
Entropy (-ST):   -0.362021
Local:          +32.230851
--------------------------
Free energy:   -620.376548
Extrapolated:  -620.195538

Fermi level: -6.21943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.40849    0.19307
  0   298     -6.27981    0.14367
  0   299     -6.15247    0.07524
  0   300     -5.16064    0.00001

  1   297     -6.46693    0.40994
  1   298     -6.34495    0.34587
  1   299     -6.14996    0.14800
  1   300     -5.13130    0.00001



Forces in eV/Ang:
  0 O    -0.00000    0.00020    1.97448
  1 Ti   -0.00000    0.00050   -3.04457
  2 Ti    0.00000   -0.00109    3.27809
  3 O    -2.35654   -0.00015   -1.02565
  4 O     2.35654   -0.00015   -1.02565
  5 O     0.00000   -0.00636    0.72537
  6 O    -0.00000    0.00414   -1.93725
  7 Ti    0.00000   -0.00265    2.37109
  8 Ti   -0.00000    0.09167   -0.46132
  9 O    -0.69536    0.00971   -0.06532
 10 O     0.69536    0.00971   -0.06532
 11 O    -0.00000    0.02149   -1.17948
 12 O     0.00000   -0.03873    0.32196
 13 Ti    0.00000   -0.00535   -0.57900
 14 Ti    0.00000   -0.06594   -0.60193
 15 O     0.02898    0.01580    0.10100
 16 O    -0.02898    0.01580    0.10100
 17 O    -0.00000    0.04792    0.98890
 18 O    -0.00000    0.12490    0.81605
 19 Ti    0.00000   -0.11747   -0.71017
 20 Ti    0.00000   -1.11063   -1.67326
 21 O    -0.32053    0.13710    0.28663
 22 O     0.32053    0.13710    0.28663
 23 O    -0.00000    0.30257    0.23464
 24 O    -0.00000    0.00094    1.97180
 25 Ti   -0.00000    0.00030   -3.03074
 26 Ti    0.00000   -0.00001    3.27567
 27 O    -2.35616    0.00071   -1.02525
 28 O     2.35616    0.00071   -1.02525
 29 O    -0.00000    0.00555    0.71228
 30 O    -0.00000    0.00281   -1.93438
 31 Ti   -0.00000    0.00731    2.38357
 32 Ti    0.00000   -0.03609   -0.47281
 33 O    -0.73146    0.00627   -0.04167
 34 O     0.73146    0.00627   -0.04167
 35 O    -0.00000    0.02560   -1.16706
 36 O     0.00000   -0.01597    0.37408
 37 Ti   -0.00000    0.12176   -0.57878
 38 Ti   -0.00000    0.03514   -0.62814
 39 O     0.01265   -0.01121    0.09400
 40 O    -0.01265   -0.01121    0.09400
 41 O     0.00000   -0.03240    0.59328
 42 O     0.00000   -0.05477    0.88025
 43 Ti    0.00000   -0.27217   -0.90424
 44 Ti   -0.00000    0.33367   -1.58272
 45 O    -0.61271    1.23755    0.41791
 46 O     0.61271    1.23755    0.41791
 47 O     0.00000   -0.05380    0.45298
 48 O    -0.00000    0.00045    1.97500
 49 Ti    0.00000   -0.00244   -3.03359
 50 Ti   -0.00000    0.00171    3.27727
 51 O    -2.35617   -0.00045   -1.02514
 52 O     2.35617   -0.00045   -1.02514
 53 O    -0.00000    0.01440    0.72846
 54 O     0.00000   -0.00093   -1.93647
 55 Ti   -0.00000    0.00014    2.38613
 56 Ti    0.00000   -0.05405   -0.52362
 57 O    -0.73439    0.02484   -0.03319
 58 O     0.73439    0.02484   -0.03319
 59 O    -0.00000    0.04152   -1.20191
 60 O    -0.00000    0.05951    0.30798
 61 Ti    0.00000   -0.07619   -0.56203
 62 Ti   -0.00000    0.03865   -0.60940
 63 O     0.02152    0.00931    0.09565
 64 O    -0.02152    0.00931    0.09565
 65 O     0.00000   -0.03011    0.97735
 66 O     0.00000   -0.13057    0.80509
 67 Ti   -0.00000    0.47758   -0.77597
 68 Ti   -0.00000    1.00605   -1.13314
 69 O    -0.90256   -1.38348    0.73714
 70 O     0.90256   -1.38348    0.73714
 71 O     0.00000   -0.25529    0.05671
 72 O     0.00000   -0.48279   -0.27728
 73 N    -0.00000    1.70173    0.07658
 74 O     0.00000   -1.50964   -0.58210
 75 N    -0.00000    0.10139    0.95435

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                 NO               
          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    1.327977   25.651403    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.344663   25.027247    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.364510   23.929196    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.928743   23.941671    ( 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  19:19:44  -1.93   +inf  -620.335147    3      1      
iter:   2  19:21:32  -2.59  -3.08  -620.263504    3      1      
iter:   3  19:23:21  -2.86  -2.91  -620.298374    3      1      
iter:   4  19:25:11  -2.97  -3.31  -620.276062    2      1      
iter:   5  19:27:01  -3.33  -3.47  -620.287140    3      1      
iter:   6  19:28:51  -3.42  -3.42  -620.280607    2      1      
iter:   7  19:30:41  -3.46  -3.57  -620.266221    3      1      
iter:   8  19:32:31  -4.01  -3.80  -620.270692    2      1      
iter:   9  19:34:20  -4.23  -4.09  -620.270595    2      1      
iter:  10  19:36:10  -4.52  -4.13  -620.270352    1      1      
iter:  11  19:38:01  -4.69  -4.22  -620.269231    2      1      
iter:  12  19:39:50  -4.99  -4.30  -620.270461    2      1      
iter:  13  19:41:39  -5.02  -4.41  -620.269881    2      1      
iter:  14  19:43:27  -5.36  -4.47  -620.270724    2      1      
iter:  15  19:45:15  -5.36  -4.56  -620.270798    2      1      
iter:  16  19:47:03  -5.56  -4.58  -620.270280    2      1      
iter:  17  19:48:51  -6.01  -4.94  -620.270216    2      1      
iter:  18  19:50:39  -5.86  -4.96  -620.270178    1      1      
iter:  19  19:52:23  -5.90  -5.06  -620.270082    2      1      
iter:  20  19:54:06  -6.43  -5.32  -620.270029    2      1      
iter:  21  19:55:49  -6.45  -5.32  -620.270139    2      1      
iter:  22  19:57:32  -6.63  -5.51  -620.270110    2      1      
iter:  23  19:59:16  -6.93  -5.70  -620.270119    2      1      
iter:  24  20:01:00  -7.01  -5.76  -620.270105    2      1      
iter:  25  20:02:43  -6.90  -5.75  -620.270119    2      1      
iter:  26  20:04:27  -7.20  -5.78  -620.270111    2      1      
iter:  27  20:06:09  -7.40  -5.77  -620.270146    2      1      

Converged after 27 iterations.

Dipole moment: (-53.282217, -47.065203, 0.586241) |e|*Ang

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

Kinetic:       +657.940573
Potential:     -816.160650
External:        +0.000000
XC:            -494.094022
Entropy (-ST):   -0.355802
Local:          +32.221855
--------------------------
Free energy:   -620.448047
Extrapolated:  -620.270146

Fermi level: -6.19901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.38906    0.19332
  0   298     -6.26766    0.14782
  0   299     -6.12595    0.07224
  0   300     -5.21403    0.00001

  1   297     -6.44720    0.41016
  1   298     -6.33118    0.35087
  1   299     -6.12350    0.14209
  1   300     -5.18515    0.00002



Forces in eV/Ang:
  0 O    -0.00000    0.00024    1.97611
  1 Ti   -0.00000    0.00051   -3.04706
  2 Ti    0.00000   -0.00112    3.27753
  3 O    -2.35750   -0.00015   -1.02537
  4 O     2.35750   -0.00015   -1.02537
  5 O     0.00000   -0.00631    0.72943
  6 O    -0.00000    0.00423   -1.93476
  7 Ti    0.00000   -0.00276    2.36966
  8 Ti   -0.00000    0.09132   -0.47894
  9 O    -0.69849    0.00972   -0.06337
 10 O     0.69849    0.00972   -0.06337
 11 O    -0.00000    0.02169   -1.17249
 12 O     0.00000   -0.04091    0.34339
 13 Ti    0.00000   -0.00461   -0.61195
 14 Ti    0.00000   -0.06715   -0.63885
 15 O     0.02780    0.01557    0.10875
 16 O    -0.02780    0.01557    0.10875
 17 O    -0.00000    0.04943    1.02642
 18 O    -0.00000    0.12816    0.84885
 19 Ti    0.00000   -0.11090   -0.73011
 20 Ti    0.00000   -1.15231   -1.69346
 21 O    -0.32533    0.13530    0.28753
 22 O     0.32533    0.13530    0.28753
 23 O    -0.00000    0.31219    0.23289
 24 O    -0.00000    0.00093    1.97346
 25 Ti   -0.00000    0.00018   -3.03344
 26 Ti    0.00000   -0.00001    3.27503
 27 O    -2.35712    0.00073   -1.02496
 28 O     2.35712    0.00073   -1.02496
 29 O    -0.00000    0.00555    0.71694
 30 O    -0.00000    0.00280   -1.93181
 31 Ti   -0.00000    0.00696    2.38178
 32 Ti    0.00000   -0.03615   -0.49230
 33 O    -0.73459    0.00647   -0.03965
 34 O     0.73459    0.00647   -0.03965
 35 O    -0.00000    0.02566   -1.15947
 36 O     0.00000   -0.01554    0.39892
 37 Ti   -0.00000    0.12443   -0.61202
 38 Ti   -0.00000    0.03608   -0.66684
 39 O     0.01280   -0.01150    0.10094
 40 O    -0.01280   -0.01150    0.10094
 41 O     0.00000   -0.03224    0.62390
 42 O     0.00000   -0.05497    0.91576
 43 Ti    0.00000   -0.28766   -0.92609
 44 Ti   -0.00000    0.28863   -1.59781
 45 O    -0.63825    1.27183    0.45205
 46 O     0.63825    1.27183    0.45205
 47 O     0.00000   -0.05050    0.46711
 48 O    -0.00000    0.00041    1.97665
 49 Ti    0.00000   -0.00232   -3.03629
 50 Ti   -0.00000    0.00174    3.27671
 51 O    -2.35712   -0.00047   -1.02486
 52 O     2.35712   -0.00047   -1.02486
 53 O    -0.00000    0.01433    0.73251
 54 O     0.00000   -0.00101   -1.93399
 55 Ti   -0.00000    0.00059    2.38441
 56 Ti    0.00000   -0.05379   -0.54117
 57 O    -0.73754    0.02463   -0.03115
 58 O     0.73754    0.02463   -0.03115
 59 O    -0.00000    0.04161   -1.19515
 60 O    -0.00000    0.06099    0.32925
 61 Ti    0.00000   -0.07834   -0.59507
 62 Ti   -0.00000    0.03998   -0.64685
 63 O     0.02103    0.00920    0.10278
 64 O    -0.02103    0.00920    0.10278
 65 O     0.00000   -0.03104    1.01486
 66 O     0.00000   -0.13574    0.83882
 67 Ti   -0.00000    0.48844   -0.80220
 68 Ti   -0.00000    1.04875   -1.16785
 69 O    -0.91992   -1.41954    0.76116
 70 O     0.91992   -1.41954    0.76116
 71 O     0.00000   -0.26830    0.06161
 72 O     0.00000   -0.57070   -0.31944
 73 N    -0.00000    2.02151    0.03090
 74 O     0.00000   -1.34740   -0.66564
 75 N     0.00000   -0.12022    1.06694

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                 NO               
          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    1.331894   25.662816    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.362074   25.063259    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.347622   23.943141    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.953915   23.969133    ( 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  20:10:18  -1.91   +inf  -620.459610    3      1      
iter:   2  20:12:07  -2.56  -2.90  -620.339648    3      1      
iter:   3  20:13:57  -2.82  -2.71  -620.375252    3      1      
iter:   4  20:15:46  -2.95  -3.22  -620.324890    2      1      
iter:   5  20:17:35  -3.27  -3.25  -620.362113    2      1      
iter:   6  20:19:23  -3.42  -3.28  -620.361798    3      1      
iter:   7  20:21:11  -3.50  -3.31  -620.345784    3      1      
iter:   8  20:22:59  -3.94  -3.52  -620.328546    3      1      
iter:   9  20:24:46  -4.32  -3.81  -620.332500    2      1      
iter:  10  20:26:34  -4.46  -4.05  -620.332022    2      1      
iter:  11  20:28:23  -4.60  -4.17  -620.332484    2      1      
iter:  12  20:30:12  -4.88  -4.28  -620.332422    2      1      
iter:  13  20:32:01  -5.12  -4.38  -620.332097    2      1      
iter:  14  20:33:48  -5.32  -4.51  -620.331604    2      1      
iter:  15  20:35:36  -5.78  -4.53  -620.333368    2      1      
iter:  16  20:37:24  -5.87  -4.54  -620.332038    2      1      
iter:  17  20:39:12  -6.00  -4.77  -620.332239    2      1      
iter:  18  20:40:59  -5.97  -4.94  -620.332292    2      1      
iter:  19  20:42:43  -6.41  -5.03  -620.332223    2      1      
iter:  20  20:44:25  -6.56  -5.11  -620.332089    2      1      
iter:  21  20:46:08  -6.71  -5.31  -620.332226    2      1      
iter:  22  20:47:52  -6.88  -5.42  -620.332171    2      1      
iter:  23  20:49:36  -6.87  -5.48  -620.332251    2      1      
iter:  24  20:51:19  -7.39  -5.62  -620.332162    2      1      
iter:  25  20:53:03  -7.55  -5.65  -620.332217    2      1      

Converged after 25 iterations.

Dipole moment: (-53.282629, -47.041475, 0.605221) |e|*Ang

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

Kinetic:       +658.018206
Potential:     -816.102940
External:        +0.000000
XC:            -494.289225
Entropy (-ST):   -0.350268
Local:          +32.216877
--------------------------
Free energy:   -620.507351
Extrapolated:  -620.332217

Fermi level: -6.18097

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.37182    0.19352
  0   298     -6.25735    0.15160
  0   299     -6.10262    0.06968
  0   300     -5.26286    0.00002

  1   297     -6.42965    0.41032
  1   298     -6.31920    0.35527
  1   299     -6.10008    0.13695
  1   300     -5.23434    0.00003



Forces in eV/Ang:
  0 O    -0.00000    0.00028    1.97716
  1 Ti   -0.00000    0.00053   -3.05013
  2 Ti    0.00000   -0.00113    3.27650
  3 O    -2.35848   -0.00015   -1.02527
  4 O     2.35848   -0.00015   -1.02527
  5 O     0.00000   -0.00625    0.73350
  6 O    -0.00000    0.00433   -1.93206
  7 Ti    0.00000   -0.00282    2.36841
  8 Ti   -0.00000    0.09102   -0.49571
  9 O    -0.70146    0.00976   -0.06121
 10 O     0.70146    0.00976   -0.06121
 11 O    -0.00000    0.02192   -1.16499
 12 O     0.00000   -0.04279    0.36435
 13 Ti    0.00000   -0.00411   -0.64239
 14 Ti    0.00000   -0.06832   -0.67343
 15 O     0.02653    0.01538    0.11621
 16 O    -0.02653    0.01538    0.11621
 17 O    -0.00000    0.05093    1.06175
 18 O    -0.00000    0.13143    0.87948
 19 Ti    0.00000   -0.10516   -0.74855
 20 Ti    0.00000   -1.19075   -1.71619
 21 O    -0.32941    0.13367    0.28740
 22 O     0.32941    0.13367    0.28740
 23 O    -0.00000    0.32181    0.23013
 24 O    -0.00000    0.00093    1.97453
 25 Ti    0.00000    0.00005   -3.03669
 26 Ti    0.00000   -0.00003    3.27394
 27 O    -2.35808    0.00076   -1.02485
 28 O     2.35808    0.00076   -1.02485
 29 O    -0.00000    0.00553    0.72159
 30 O    -0.00000    0.00280   -1.92901
 31 Ti   -0.00000    0.00663    2.38023
 32 Ti    0.00000   -0.03621   -0.51088
 33 O    -0.73755    0.00667   -0.03741
 34 O     0.73755    0.00667   -0.03741
 35 O    -0.00000    0.02571   -1.15136
 36 O     0.00000   -0.01517    0.42317
 37 Ti   -0.00000    0.12647   -0.64299
 38 Ti   -0.00000    0.03699   -0.70314
 39 O     0.01294   -0.01174    0.10762
 40 O    -0.01294   -0.01174    0.10762
 41 O     0.00000   -0.03200    0.65346
 42 O     0.00000   -0.05522    0.94913
 43 Ti    0.00000   -0.30287   -0.94693
 44 Ti   -0.00000    0.25033   -1.61504
 45 O    -0.66254    1.30207    0.48824
 46 O     0.66254    1.30207    0.48824
 47 O     0.00000   -0.04783    0.48270
 48 O    -0.00000    0.00036    1.97769
 49 Ti    0.00000   -0.00220   -3.03955
 50 Ti   -0.00000    0.00176    3.27567
 51 O    -2.35808   -0.00049   -1.02474
 52 O     2.35808   -0.00049   -1.02474
 53 O    -0.00000    0.01426    0.73655
 54 O     0.00000   -0.00110   -1.93130
 55 Ti   -0.00000    0.00097    2.38291
 56 Ti    0.00000   -0.05354   -0.55784
 57 O    -0.74052    0.02439   -0.02889
 58 O     0.74052    0.02439   -0.02889
 59 O    -0.00000    0.04168   -1.18781
 60 O    -0.00000    0.06230    0.35002
 61 Ti    0.00000   -0.07969   -0.62578
 62 Ti   -0.00000    0.04120   -0.68199
 63 O     0.02049    0.00904    0.10966
 64 O    -0.02049    0.00904    0.10966
 65 O     0.00000   -0.03198    1.04936
 66 O     0.00000   -0.14073    0.87047
 67 Ti   -0.00000    0.49966   -0.82716
 68 Ti   -0.00000    1.08623   -1.19918
 69 O    -0.93367   -1.45147    0.78259
 70 O     0.93367   -1.45147    0.78259
 71 O     0.00000   -0.28101    0.06549
 72 O     0.00000   -0.70394   -0.37036
 73 N    -0.00000    2.24600   -0.13823
 74 O     0.00000   -0.88394   -0.69509
 75 N     0.00000   -0.67463    1.18558

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ON                
                 NO               
          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    1.333320   25.671646    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.371878   25.089629    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.332531   23.953498    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.978734   24.000501    ( 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  21:12:13  -2.00   +inf  -620.746777    3      1      
iter:   2  21:14:01  -2.60  -2.67  -620.375064    3      1      
iter:   3  21:15:50  -2.97  -2.72  -620.469862    3      1      
iter:   4  21:17:39  -2.92  -2.98  -620.359133    4      1      
iter:   5  21:19:29  -3.11  -2.65  -620.519697    3      1      
iter:   6  21:21:19  -3.28  -2.87  -620.601446    2      1      
iter:   7  21:23:10  -3.55  -2.78  -620.606566    3      1      
iter:   8  21:24:59  -3.63  -2.78  -620.501644    2      1      
iter:   9  21:26:48  -4.18  -2.92  -620.477545    3      1      
iter:  10  21:28:37  -3.44  -2.96  -620.331379    3      1      
iter:  11  21:30:26  -3.87  -2.95  -620.378392    2      1      
iter:  12  21:32:15  -4.63  -3.50  -620.376360    3      1      
iter:  13  21:34:04  -4.52  -3.58  -620.356883    2      1      
iter:  14  21:35:52  -4.80  -3.77  -620.373877    3      1      
iter:  15  21:37:40  -5.02  -3.70  -620.372680    2      1      
iter:  16  21:39:29  -5.11  -3.74  -620.363183    3      1      
iter:  17  21:41:17  -5.67  -4.23  -620.363066    2      1      
iter:  18  21:43:01  -5.55  -4.27  -620.362936    2      1      
iter:  19  21:44:43  -6.05  -4.58  -620.362840    2      1      
iter:  20  21:46:26  -6.30  -4.65  -620.362794    2      1      
iter:  21  21:48:10  -6.41  -4.69  -620.362953    2      1      
iter:  22  21:49:54  -6.79  -4.91  -620.362791    2      1      
iter:  23  21:51:38  -7.04  -5.03  -620.362866    2      1      
iter:  24  21:53:21  -7.21  -5.07  -620.362833    2      1      
iter:  25  21:55:04  -7.32  -5.14  -620.362789    2      1      
iter:  26  21:56:48  -7.51  -5.35  -620.362805    2      1      

Converged after 26 iterations.

Dipole moment: (-53.283186, -47.025340, 0.652691) |e|*Ang

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

Kinetic:       +658.932597
Potential:     -816.653142
External:        +0.000000
XC:            -494.688873
Entropy (-ST):   -0.342285
Local:          +32.217755
--------------------------
Free energy:   -620.533948
Extrapolated:  -620.362805

Fermi level: -6.13631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.32850    0.19385
  0   298     -6.22380    0.15684
  0   299     -6.05133    0.06655
  0   300     -5.30266    0.00005

  1   297     -6.38584    0.41058
  1   298     -6.28305    0.36118
  1   299     -6.04855    0.13052
  1   300     -5.27440    0.00008



Forces in eV/Ang:
  0 O    -0.00000    0.00032    1.97893
  1 Ti   -0.00000    0.00052   -3.05367
  2 Ti    0.00000   -0.00115    3.27595
  3 O    -2.36038   -0.00015   -1.02475
  4 O     2.36038   -0.00015   -1.02475
  5 O     0.00000   -0.00619    0.74011
  6 O    -0.00000    0.00447   -1.92755
  7 Ti    0.00000   -0.00302    2.36594
  8 Ti   -0.00000    0.09060   -0.52036
  9 O    -0.70563    0.00980   -0.05775
 10 O     0.70563    0.00980   -0.05775
 11 O    -0.00000    0.02224   -1.15317
 12 O     0.00000   -0.04576    0.39511
 13 Ti    0.00000   -0.00357   -0.68474
 14 Ti    0.00000   -0.06961   -0.72284
 15 O     0.02439    0.01517    0.12759
 16 O    -0.02439    0.01517    0.12759
 17 O    -0.00000    0.05195    1.11120
 18 O    -0.00000    0.13513    0.92493
 19 Ti    0.00000   -0.10178   -0.78185
 20 Ti    0.00000   -1.23392   -1.76435
 21 O    -0.33315    0.13379    0.29199
 22 O     0.33315    0.13379    0.29199
 23 O    -0.00000    0.33366    0.23759
 24 O    -0.00000    0.00093    1.97633
 25 Ti    0.00000   -0.00009   -3.04047
 26 Ti    0.00000   -0.00002    3.27331
 27 O    -2.35998    0.00079   -1.02431
 28 O     2.35998    0.00079   -1.02431
 29 O    -0.00000    0.00551    0.72892
 30 O    -0.00000    0.00279   -1.92440
 31 Ti   -0.00000    0.00618    2.37730
 32 Ti    0.00000   -0.03629   -0.53781
 33 O    -0.74168    0.00694   -0.03386
 34 O     0.74168    0.00694   -0.03386
 35 O    -0.00000    0.02578   -1.13873
 36 O     0.00000   -0.01467    0.45761
 37 Ti   -0.00000    0.13202   -0.68359
 38 Ti   -0.00000    0.03813   -0.75491
 39 O     0.01260   -0.01224    0.11792
 40 O    -0.01260   -0.01224    0.11792
 41 O     0.00000   -0.03189    0.69016
 42 O     0.00000   -0.05621    0.99756
 43 Ti    0.00000   -0.31790   -0.98534
 44 Ti   -0.00000    0.22592   -1.70424
 45 O    -0.68923    1.33156    0.53576
 46 O     0.68923    1.33156    0.53576
 47 O     0.00000   -0.04748    0.50739
 48 O    -0.00000    0.00032    1.97947
 49 Ti    0.00000   -0.00205   -3.04333
 50 Ti   -0.00000    0.00177    3.27514
 51 O    -2.35998   -0.00052   -1.02420
 52 O     2.35998   -0.00052   -1.02420
 53 O    -0.00000    0.01417    0.74314
 54 O     0.00000   -0.00122   -1.92682
 55 Ti   -0.00000    0.00160    2.38006
 56 Ti    0.00000   -0.05323   -0.58233
 57 O    -0.74469    0.02408   -0.02532
 58 O     0.74469    0.02408   -0.02532
 59 O    -0.00000    0.04179   -1.17636
 60 O    -0.00000    0.06454    0.38038
 61 Ti    0.00000   -0.08386   -0.66649
 62 Ti   -0.00000    0.04270   -0.73271
 63 O     0.01914    0.00898    0.12012
 64 O    -0.01914    0.00898    0.12012
 65 O     0.00000   -0.03233    1.09735
 66 O     0.00000   -0.14620    0.91690
 67 Ti   -0.00000    0.51375   -0.86675
 68 Ti   -0.00000    1.12457   -1.24341
 69 O    -0.94650   -1.48557    0.80743
 70 O     0.94650   -1.48557    0.80743
 71 O     0.00000   -0.29358    0.07468
 72 O     0.00000   -0.84772   -0.36989
 73 N    -0.00000    2.40798   -0.09842
 74 O     0.00000   -0.21562   -0.66733
 75 N     0.00000   -1.34498    1.07383

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ON                
                 NO               
          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    1.329545   25.674979    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.371966   25.096536    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.332375   23.954494    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.993750   24.024996    ( 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  22:14:41  -2.49   +inf  -620.663211    4      1      
iter:   2  22:16:29  -2.92  -2.74  -620.355461    3      1      
iter:   3  22:18:18  -3.35  -2.73  -620.444511    3      1      
iter:   4  22:20:07  -3.20  -3.07  -620.338554    3      1      
iter:   5  22:21:56  -3.41  -2.80  -620.462229    3      1      
iter:   6  22:23:45  -3.89  -3.01  -620.449973    2      1      
iter:   7  22:25:33  -3.78  -3.05  -620.353915    2      1      
iter:   8  22:27:21  -4.22  -3.49  -620.377332    3      1      
iter:   9  22:29:10  -4.32  -3.63  -620.359724    3      1      
iter:  10  22:30:58  -4.74  -3.82  -620.381257    3      1      
iter:  11  22:32:47  -4.85  -3.62  -620.364865    3      1      
iter:  12  22:34:36  -5.23  -4.25  -620.364807    2      1      
iter:  13  22:36:24  -5.18  -4.21  -620.366999    3      1      
iter:  14  22:38:12  -5.98  -4.20  -620.366098    2      1      
iter:  15  22:40:00  -6.07  -4.39  -620.365640    2      1      
iter:  16  22:41:48  -6.28  -4.61  -620.365111    2      1      
iter:  17  22:43:35  -6.70  -4.64  -620.365872    2      1      
iter:  18  22:45:23  -6.82  -4.69  -620.365608    2      1      
iter:  19  22:47:06  -7.26  -4.95  -620.365659    2      1      
iter:  20  22:48:49  -6.94  -5.05  -620.365334    2      1      
iter:  21  22:50:32  -7.30  -5.16  -620.365488    2      1      
iter:  22  22:52:16  -7.65  -5.40  -620.365549    2      1      

Converged after 22 iterations.

Dipole moment: (-53.283618, -47.023645, 0.701492) |e|*Ang

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

Kinetic:       +659.449311
Potential:     -816.935603
External:        +0.000000
XC:            -494.935042
Entropy (-ST):   -0.335638
Local:          +32.223604
--------------------------
Free energy:   -620.533368
Extrapolated:  -620.365549

Fermi level: -6.09023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.28376    0.19419
  0   298     -6.18673    0.16092
  0   299     -6.00030    0.06427
  0   300     -5.31983    0.00010

  1   297     -6.34073    0.41089
  1   298     -6.24374    0.36567
  1   299     -5.99730    0.12581
  1   300     -5.29165    0.00015



Forces in eV/Ang:
  0 O    -0.00000    0.00036    1.97985
  1 Ti   -0.00000    0.00052   -3.05749
  2 Ti    0.00000   -0.00118    3.27548
  3 O    -2.36149   -0.00015   -1.02482
  4 O     2.36149   -0.00015   -1.02482
  5 O     0.00000   -0.00614    0.74438
  6 O    -0.00000    0.00456   -1.92465
  7 Ti    0.00000   -0.00319    2.36310
  8 Ti   -0.00000    0.09026   -0.54121
  9 O    -0.70899    0.00983   -0.05546
 10 O     0.70899    0.00983   -0.05546
 11 O    -0.00000    0.02245   -1.14367
 12 O     0.00000   -0.04849    0.41843
 13 Ti    0.00000   -0.00351   -0.71987
 14 Ti    0.00000   -0.07080   -0.76484
 15 O     0.02216    0.01495    0.13622
 16 O    -0.02216    0.01495    0.13622
 17 O    -0.00000    0.05190    1.15002
 18 O    -0.00000    0.13719    0.96148
 19 Ti    0.00000   -0.10349   -0.81128
 20 Ti    0.00000   -1.26323   -1.81321
 21 O    -0.33478    0.13507    0.29790
 22 O     0.33478    0.13507    0.29790
 23 O    -0.00000    0.34230    0.25088
 24 O    -0.00000    0.00093    1.97725
 25 Ti    0.00000   -0.00018   -3.04449
 26 Ti    0.00000   -0.00003    3.27276
 27 O    -2.36109    0.00081   -1.02437
 28 O     2.36109    0.00081   -1.02437
 29 O    -0.00000    0.00550    0.73364
 30 O    -0.00000    0.00278   -1.92140
 31 Ti   -0.00000    0.00582    2.37407
 32 Ti    0.00000   -0.03631   -0.56004
 33 O    -0.74502    0.00709   -0.03150
 34 O     0.74502    0.00709   -0.03150
 35 O    -0.00000    0.02584   -1.12868
 36 O     0.00000   -0.01430    0.48329
 37 Ti   -0.00000    0.13806   -0.71655
 38 Ti   -0.00000    0.03937   -0.79847
 39 O     0.01157   -0.01274    0.12567
 40 O    -0.01157   -0.01274    0.12567
 41 O     0.00000   -0.03193    0.71384
 42 O     0.00000   -0.05717    1.03611
 43 Ti    0.00000   -0.32428   -1.01962
 44 Ti   -0.00000    0.22570   -1.82262
 45 O    -0.70786    1.34769    0.57289
 46 O     0.70786    1.34769    0.57289
 47 O     0.00000   -0.04918    0.52751
 48 O    -0.00000    0.00028    1.98040
 49 Ti    0.00000   -0.00196   -3.04733
 50 Ti   -0.00000    0.00180    3.27467
 51 O    -2.36109   -0.00054   -1.02426
 52 O     2.36109   -0.00054   -1.02426
 53 O    -0.00000    0.01411    0.74738
 54 O     0.00000   -0.00129   -1.92391
 55 Ti   -0.00000    0.00213    2.37697
 56 Ti    0.00000   -0.05302   -0.60296
 57 O    -0.74807    0.02389   -0.02292
 58 O     0.74807    0.02389   -0.02292
 59 O    -0.00000    0.04193   -1.16716
 60 O    -0.00000    0.06665    0.40344
 61 Ti    0.00000   -0.08840   -0.69935
 62 Ti   -0.00000    0.04370   -0.77548
 63 O     0.01734    0.00911    0.12807
 64 O    -0.01734    0.00911    0.12807
 65 O     0.00000   -0.03197    1.13472
 66 O     0.00000   -0.14944    0.95428
 67 Ti   -0.00000    0.52367   -0.89855
 68 Ti   -0.00000    1.14622   -1.27839
 69 O    -0.95368   -1.50734    0.82274
 70 O     0.95368   -1.50734    0.82274
 71 O     0.00000   -0.30065    0.08417
 72 O     0.00000   -0.74334   -0.42030
 73 N    -0.00000    2.30169    0.22537
 74 O    -0.00000    0.06495   -0.47742
 75 N     0.00000   -1.63759    0.57191

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ON                
                 NO               
          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    1.321075   25.674037    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.365237   25.087595    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.342379   23.951763    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.001691   24.041183    ( 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  23:11:24  -2.50   +inf  -620.497635    4      1      
iter:   2  23:13:12  -2.91  -2.90  -620.334331    3      1      
iter:   3  23:15:02  -3.20  -2.71  -620.390492    3      1      
iter:   4  23:16:52  -3.28  -3.26  -620.328238    3      1      
iter:   5  23:18:41  -3.41  -3.17  -620.394282    3      1      
iter:   6  23:20:31  -3.97  -3.24  -620.388017    2      1      
iter:   7  23:22:20  -4.16  -3.29  -620.348536    3      1      
iter:   8  23:24:09  -4.02  -3.78  -620.348920    3      1      
iter:   9  23:25:58  -4.40  -4.02  -620.352365    2      1      
iter:  10  23:27:47  -4.81  -4.02  -620.350077    3      1      
iter:  11  23:29:34  -4.93  -4.19  -620.350867    3      1      
iter:  12  23:31:23  -5.10  -4.37  -620.349963    2      1      
iter:  13  23:33:11  -5.56  -4.59  -620.349990    2      1      
iter:  14  23:34:59  -6.01  -4.65  -620.349541    2      1      
iter:  15  23:36:47  -6.06  -4.79  -620.349759    2      1      
iter:  16  23:38:35  -6.07  -4.90  -620.349809    2      1      
iter:  17  23:40:22  -6.28  -4.99  -620.350150    2      1      
iter:  18  23:42:06  -6.85  -4.95  -620.349971    2      1      
iter:  19  23:43:47  -7.04  -5.16  -620.349968    2      1      
iter:  20  23:45:24  -6.97  -5.18  -620.349967    2      1      
iter:  21  23:47:01  -7.27  -5.21  -620.349895    2      1      
iter:  22  23:48:37  -7.48  -5.28  -620.349843    2      1      

Converged after 22 iterations.

Dipole moment: (-53.283917, -47.031339, 0.742077) |e|*Ang

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

Kinetic:       +659.318097
Potential:     -816.747568
External:        +0.000000
XC:            -494.986786
Entropy (-ST):   -0.330792
Local:          +32.231810
--------------------------
Free energy:   -620.515239
Extrapolated:  -620.349843

Fermi level: -6.05204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.24657    0.19443
  0   298     -6.15538    0.16391
  0   299     -5.95884    0.06278
  0   300     -5.32521    0.00015

  1   297     -6.30320    0.41109
  1   298     -6.21059    0.36888
  1   299     -5.95573    0.12278
  1   300     -5.29690    0.00023



Forces in eV/Ang:
  0 O    -0.00000    0.00038    1.98064
  1 Ti   -0.00000    0.00052   -3.06049
  2 Ti    0.00000   -0.00119    3.27503
  3 O    -2.36255   -0.00015   -1.02488
  4 O     2.36255   -0.00015   -1.02488
  5 O     0.00000   -0.00611    0.74780
  6 O    -0.00000    0.00464   -1.92190
  7 Ti    0.00000   -0.00331    2.36043
  8 Ti   -0.00000    0.09005   -0.55716
  9 O    -0.71132    0.00986   -0.05379
 10 O     0.71132    0.00986   -0.05379
 11 O    -0.00000    0.02262   -1.13662
 12 O     0.00000   -0.05074    0.43560
 13 Ti    0.00000   -0.00357   -0.74559
 14 Ti    0.00000   -0.07123   -0.79605
 15 O     0.02069    0.01490    0.14256
 16 O    -0.02069    0.01490    0.14256
 17 O    -0.00000    0.05156    1.17793
 18 O    -0.00000    0.13861    0.98910
 19 Ti    0.00000   -0.10727   -0.83621
 20 Ti    0.00000   -1.28125   -1.85565
 21 O    -0.33564    0.13764    0.30404
 22 O     0.33564    0.13764    0.30404
 23 O    -0.00000    0.34801    0.26385
 24 O    -0.00000    0.00093    1.97803
 25 Ti    0.00000   -0.00022   -3.04759
 26 Ti    0.00000   -0.00003    3.27225
 27 O    -2.36214    0.00082   -1.02443
 28 O     2.36214    0.00082   -1.02443
 29 O    -0.00000    0.00549    0.73733
 30 O    -0.00000    0.00277   -1.91858
 31 Ti   -0.00000    0.00557    2.37114
 32 Ti    0.00000   -0.03636   -0.57688
 33 O    -0.74730    0.00718   -0.02979
 34 O     0.74730    0.00718   -0.02979
 35 O    -0.00000    0.02587   -1.12128
 36 O     0.00000   -0.01408    0.50161
 37 Ti   -0.00000    0.14453   -0.73906
 38 Ti   -0.00000    0.04015   -0.83048
 39 O     0.01079   -0.01323    0.13146
 40 O    -0.01079   -0.01323    0.13146
 41 O     0.00000   -0.03234    0.72860
 42 O     0.00000   -0.05838    1.06478
 43 Ti    0.00000   -0.32457   -1.04837
 44 Ti   -0.00000    0.23567   -1.92742
 45 O    -0.72041    1.35421    0.59925
 46 O     0.72041    1.35421    0.59925
 47 O     0.00000   -0.05215    0.53945
 48 O    -0.00000    0.00026    1.98119
 49 Ti    0.00000   -0.00192   -3.05043
 50 Ti   -0.00000    0.00181    3.27422
 51 O    -2.36214   -0.00056   -1.02432
 52 O     2.36214   -0.00056   -1.02432
 53 O    -0.00000    0.01407    0.75079
 54 O     0.00000   -0.00136   -1.92117
 55 Ti   -0.00000    0.00248    2.37410
 56 Ti    0.00000   -0.05287   -0.61881
 57 O    -0.75037    0.02377   -0.02121
 58 O     0.75037    0.02377   -0.02121
 59 O    -0.00000    0.04203   -1.16038
 60 O    -0.00000    0.06852    0.42039
 61 Ti    0.00000   -0.09349   -0.72188
 62 Ti   -0.00000    0.04409   -0.80727
 63 O     0.01597    0.00921    0.13395
 64 O    -0.01597    0.00921    0.13395
 65 O     0.00000   -0.03127    1.16157
 66 O     0.00000   -0.15113    0.98185
 67 Ti   -0.00000    0.52908   -0.92334
 68 Ti   -0.00000    1.15673   -1.30422
 69 O    -0.95753   -1.52009    0.83003
 70 O     0.95753   -1.52009    0.83003
 71 O     0.00000   -0.30322    0.09064
 72 O     0.00000   -0.39582   -0.56578
 73 N    -0.00000    1.85691    0.77170
 74 O     0.00000   -0.00329   -0.26584
 75 N     0.00000   -1.41665    0.06336

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ON                
                 NO               
          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    1.317975   25.674758    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.373455   25.093089    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.357147   23.953770    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.010145   24.048611    ( 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  00:06:58  -2.78   +inf  -620.474437    4      1      
iter:   2  00:08:37  -2.43  -2.45  -620.984223    3      1      
iter:   3  00:10:17  -3.41  -2.62  -620.637877    3      1      
iter:   4  00:11:58  -3.52  -2.74  -620.448011    3      1      
iter:   5  00:13:39  -4.24  -2.98  -620.447919    2      1      
iter:   6  00:15:22  -3.95  -2.99  -620.397169    3      1      
iter:   7  00:17:11  -3.72  -3.20  -620.353082    3      1      
iter:   8  00:19:00  -3.73  -3.65  -620.321139    3      1      
iter:   9  00:20:49  -3.95  -2.98  -620.418050    3      1      
iter:  10  00:22:38  -4.48  -3.14  -620.399139    3      1      
iter:  11  00:24:30  -3.94  -3.25  -620.344134    3      1      
iter:  12  00:26:23  -4.77  -3.63  -620.360189    3      1      
iter:  13  00:28:16  -4.87  -3.81  -620.349753    3      1      
iter:  14  00:30:08  -5.31  -4.05  -620.353943    2      1      
iter:  15  00:31:57  -5.32  -4.26  -620.353454    2      1      
iter:  16  00:33:43  -5.63  -4.43  -620.353439    2      1      
iter:  17  00:35:29  -5.85  -4.50  -620.353609    2      1      
iter:  18  00:37:15  -6.26  -4.70  -620.353407    2      1      
iter:  19  00:39:02  -6.62  -4.77  -620.353630    2      1      
iter:  20  00:40:49  -6.63  -4.84  -620.353315    2      1      
iter:  21  00:42:35  -7.05  -5.07  -620.353438    2      1      
iter:  22  00:44:22  -6.97  -5.21  -620.353469    2      1      
iter:  23  00:46:09  -7.28  -5.22  -620.353466    2      1      
iter:  24  00:47:57  -7.45  -5.43  -620.353445    2      1      

Converged after 24 iterations.

Dipole moment: (-53.283819, -47.020611, 0.711755) |e|*Ang

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

Kinetic:       +658.340839
Potential:     -816.025358
External:        +0.000000
XC:            -494.730785
Entropy (-ST):   -0.332962
Local:          +32.228340
--------------------------
Free energy:   -620.519926
Extrapolated:  -620.353445

Fermi level: -6.08046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.27443    0.19429
  0   298     -6.18105    0.16272
  0   299     -5.98898    0.06356
  0   300     -5.33867    0.00013

  1   297     -6.33120    0.41096
  1   298     -6.23695    0.36758
  1   299     -5.98577    0.12422
  1   300     -5.31042    0.00020



Forces in eV/Ang:
  0 O    -0.00000    0.00037    1.98089
  1 Ti   -0.00000    0.00053   -3.05831
  2 Ti    0.00000   -0.00118    3.27486
  3 O    -2.36217   -0.00015   -1.02464
  4 O     2.36217   -0.00015   -1.02464
  5 O     0.00000   -0.00612    0.74703
  6 O    -0.00000    0.00461   -1.92234
  7 Ti    0.00000   -0.00327    2.36165
  8 Ti   -0.00000    0.09012   -0.55082
  9 O    -0.71028    0.00985   -0.05453
 10 O     0.71028    0.00985   -0.05453
 11 O    -0.00000    0.02254   -1.13945
 12 O     0.00000   -0.05001    0.42863
 13 Ti    0.00000   -0.00397   -0.73571
 14 Ti    0.00000   -0.07114   -0.78343
 15 O     0.02156    0.01500    0.13955
 16 O    -0.02156    0.01500    0.13955
 17 O    -0.00000    0.05202    1.16773
 18 O    -0.00000    0.13847    0.97763
 19 Ti    0.00000   -0.10657   -0.82346
 20 Ti    0.00000   -1.28105   -1.84707
 21 O    -0.33636    0.13783    0.30066
 22 O     0.33636    0.13783    0.30066
 23 O    -0.00000    0.34774    0.25625
 24 O    -0.00000    0.00092    1.97828
 25 Ti    0.00000   -0.00020   -3.04534
 26 Ti    0.00000   -0.00003    3.27211
 27 O    -2.36176    0.00082   -1.02419
 28 O     2.36176    0.00082   -1.02419
 29 O    -0.00000    0.00549    0.73643
 30 O    -0.00000    0.00277   -1.91905
 31 Ti   -0.00000    0.00567    2.37243
 32 Ti    0.00000   -0.03634   -0.57014
 33 O    -0.74626    0.00714   -0.03058
 34 O     0.74626    0.00714   -0.03058
 35 O    -0.00000    0.02585   -1.12428
 36 O     0.00000   -0.01427    0.49402
 37 Ti   -0.00000    0.14313   -0.72997
 38 Ti   -0.00000    0.03993   -0.81785
 39 O     0.01131   -0.01306    0.12877
 40 O    -0.01131   -0.01306    0.12877
 41 O     0.00000   -0.03233    0.72216
 42 O     0.00000   -0.05824    1.05327
 43 Ti    0.00000   -0.32530   -1.03584
 44 Ti   -0.00000    0.23851   -1.88800
 45 O    -0.72249    1.35050    0.59983
 46 O     0.72249    1.35050    0.59983
 47 O     0.00000   -0.05189    0.53278
 48 O    -0.00000    0.00028    1.98144
 49 Ti    0.00000   -0.00194   -3.04819
 50 Ti   -0.00000    0.00181    3.27406
 51 O    -2.36176   -0.00055   -1.02408
 52 O     2.36176   -0.00055   -1.02408
 53 O    -0.00000    0.01408    0.75004
 54 O     0.00000   -0.00134   -1.92161
 55 Ti   -0.00000    0.00235    2.37537
 56 Ti    0.00000   -0.05291   -0.61253
 57 O    -0.74933    0.02383   -0.02200
 58 O     0.74933    0.02383   -0.02200
 59 O    -0.00000    0.04200   -1.16309
 60 O    -0.00000    0.06804    0.41353
 61 Ti    0.00000   -0.09207   -0.71278
 62 Ti   -0.00000    0.04389   -0.79446
 63 O     0.01663    0.00915    0.13116
 64 O    -0.01663    0.00915    0.13116
 65 O     0.00000   -0.03166    1.15069
 66 O     0.00000   -0.15047    0.97031
 67 Ti   -0.00000    0.52852   -0.91121
 68 Ti   -0.00000    1.15417   -1.29163
 69 O    -0.95754   -1.51806    0.82321
 70 O     0.95754   -1.51806    0.82321
 71 O     0.00000   -0.30343    0.08532
 72 O    -0.00000    0.04380   -0.79683
 73 N    -0.00000    1.43829    0.99250
 74 O     0.00000   -0.28254   -0.20920
 75 N     0.00000   -1.25323   -0.01509

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ON                
                 NO               
          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    1.321293   25.676242    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.399338   25.116752    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.385229   23.965872    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.030510   24.064707    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:08:05  -2.07   +inf  -620.954582    5      1      
iter:   2  01:09:56  -2.13  -2.33  -621.078091    3      1      
iter:   3  01:11:48  -3.05  -2.58  -620.681641    3      1      
iter:   4  01:13:41  -3.06  -2.70  -620.374299    4      1      
iter:   5  01:15:34  -3.65  -3.21  -620.370585    2      1      
iter:   6  01:17:24  -3.18  -3.17  -620.343149    3      1      
iter:   7  01:19:15  -3.95  -3.01  -620.364621    2      1      
iter:   8  01:21:08  -3.55  -3.54  -620.339594    3      1      
iter:   9  01:22:59  -3.73  -2.82  -620.381939    3      1      
iter:  10  01:24:51  -4.03  -3.40  -620.375431    3      1      
iter:  11  01:26:43  -4.67  -3.66  -620.370499    2      1      
iter:  12  01:28:35  -4.56  -3.81  -620.365546    3      1      
iter:  13  01:30:27  -4.98  -4.04  -620.368496    2      1      
iter:  14  01:32:19  -5.15  -4.10  -620.366173    2      1      
iter:  15  01:34:11  -5.29  -4.26  -620.367219    2      1      
iter:  16  01:36:02  -5.74  -4.48  -620.367197    2      1      
iter:  17  01:37:49  -5.87  -4.53  -620.367345    2      1      
iter:  18  01:39:37  -6.07  -4.66  -620.367499    2      1      
iter:  19  01:41:23  -6.29  -4.71  -620.367724    2      1      
iter:  20  01:43:11  -6.46  -4.76  -620.367154    2      1      
iter:  21  01:44:58  -6.77  -4.94  -620.367676    2      1      
iter:  22  01:46:45  -6.91  -5.01  -620.367472    2      1      
iter:  23  01:48:32  -7.16  -5.26  -620.367484    2      1      
iter:  24  01:50:18  -7.27  -5.34  -620.367492    2      1      
iter:  25  01:52:04  -7.40  -5.50  -620.367549    2      1      
iter:  26  01:53:51  -7.55  -5.52  -620.367523    2      1      

Converged after 26 iterations.

Dipole moment: (-53.283525, -46.992211, 0.640511) |e|*Ang

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

Kinetic:       +656.715744
Potential:     -814.859690
External:        +0.000000
XC:            -494.281034
Entropy (-ST):   -0.338241
Local:          +32.226578
--------------------------
Free energy:   -620.536643
Extrapolated:  -620.367523

Fermi level: -6.14715

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.33987    0.19399
  0   298     -6.24086    0.15967
  0   299     -6.05947    0.06530
  0   300     -5.36720    0.00009

  1   297     -6.39697    0.41067
  1   298     -6.29849    0.36425
  1   299     -6.05603    0.12745
  1   300     -5.33913    0.00014



Forces in eV/Ang:
  0 O    -0.00000    0.00035    1.98039
  1 Ti   -0.00000    0.00054   -3.05679
  2 Ti    0.00000   -0.00117    3.27397
  3 O    -2.36074   -0.00015   -1.02458
  4 O     2.36074   -0.00015   -1.02458
  5 O     0.00000   -0.00615    0.74320
  6 O    -0.00000    0.00454   -1.92521
  7 Ti    0.00000   -0.00314    2.36349
  8 Ti   -0.00000    0.09036   -0.53526
  9 O    -0.70796    0.00982   -0.05632
 10 O     0.70796    0.00982   -0.05632
 11 O    -0.00000    0.02240   -1.14715
 12 O     0.00000   -0.04763    0.41103
 13 Ti    0.00000   -0.00463   -0.71030
 14 Ti    0.00000   -0.07088   -0.75060
 15 O     0.02356    0.01513    0.13302
 16 O    -0.02356    0.01513    0.13302
 17 O    -0.00000    0.05326    1.14074
 18 O    -0.00000    0.13808    0.94712
 19 Ti    0.00000   -0.10284   -0.79097
 20 Ti    0.00000   -1.27801   -1.81342
 21 O    -0.33769    0.13730    0.29151
 22 O     0.33769    0.13730    0.29151
 23 O    -0.00000    0.34641    0.23575
 24 O    -0.00000    0.00093    1.97780
 25 Ti    0.00000   -0.00019   -3.04373
 26 Ti    0.00000   -0.00002    3.27127
 27 O    -2.36033    0.00080   -1.02414
 28 O     2.36033    0.00080   -1.02414
 29 O    -0.00000    0.00551    0.73232
 30 O    -0.00000    0.00278   -1.92198
 31 Ti   -0.00000    0.00589    2.37456
 32 Ti    0.00000   -0.03630   -0.55370
 33 O    -0.74399    0.00704   -0.03238
 34 O     0.74399    0.00704   -0.03238
 35 O    -0.00000    0.02581   -1.13223
 36 O     0.00000   -0.01466    0.47530
 37 Ti   -0.00000    0.13683   -0.70809
 38 Ti   -0.00000    0.03925   -0.78470
 39 O     0.01267   -0.01245    0.12294
 40 O    -0.01267   -0.01245    0.12294
 41 O     0.00000   -0.03201    0.70784
 42 O     0.00000   -0.05739    1.02249
 43 Ti    0.00000   -0.32746   -1.00022
 44 Ti   -0.00000    0.23076   -1.71614
 45 O    -0.72599    1.34453    0.59875
 46 O     0.72599    1.34453    0.59875
 47 O     0.00000   -0.05070    0.51576
 48 O    -0.00000    0.00029    1.98094
 49 Ti    0.00000   -0.00197   -3.04659
 50 Ti   -0.00000    0.00180    3.27316
 51 O    -2.36032   -0.00054   -1.02403
 52 O     2.36032   -0.00054   -1.02403
 53 O    -0.00000    0.01412    0.74623
 54 O     0.00000   -0.00127   -1.92446
 55 Ti   -0.00000    0.00200    2.37741
 56 Ti    0.00000   -0.05308   -0.59715
 57 O    -0.74703    0.02396   -0.02381
 58 O     0.74703    0.02396   -0.02381
 59 O    -0.00000    0.04189   -1.17053
 60 O    -0.00000    0.06614    0.39625
 61 Ti    0.00000   -0.08621   -0.69121
 62 Ti   -0.00000    0.04348   -0.76121
 63 O     0.01842    0.00886    0.12517
 64 O    -0.01842    0.00886    0.12517
 65 O     0.00000   -0.03299    1.12335
 66 O     0.00000   -0.14927    0.93965
 67 Ti   -0.00000    0.52545   -0.88072
 68 Ti   -0.00000    1.14992   -1.26070
 69 O    -0.95710   -1.51340    0.80731
 70 O     0.95710   -1.51340    0.80731
 71 O     0.00000   -0.30394    0.07093
 72 O    -0.00000    0.60567   -1.03083
 73 N    -0.00000    0.89884    1.13007
 74 O     0.00000   -0.53707   -0.32879
 75 N     0.00000   -1.00400    0.03964

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ON                
                 NO               
          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    1.329317   25.678260    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.426053   25.144835    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.409058   23.978835    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.051734   24.083078    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:18:19  -2.08   +inf  -620.663288    4      1      
iter:   2  02:20:12  -2.16  -2.38  -621.121233    2      1      
iter:   3  02:22:07  -3.05  -2.58  -620.726223    3      1      
iter:   4  02:24:00  -2.99  -2.69  -620.369088    4      1      
iter:   5  02:25:55  -3.61  -3.20  -620.376697    3      1      
iter:   6  02:27:50  -3.41  -3.33  -620.486196    3      1      
iter:   7  02:29:43  -3.53  -2.93  -620.384052    3      1      
iter:   8  02:31:37  -3.80  -3.36  -620.373481    2      1      
iter:   9  02:33:30  -3.65  -3.28  -620.353184    3      1      
iter:  10  02:35:21  -4.15  -3.05  -620.378656    3      1      
iter:  11  02:37:12  -4.69  -3.66  -620.379336    2      1      
iter:  12  02:39:04  -4.95  -3.70  -620.386000    2      1      
iter:  13  02:40:55  -5.02  -3.70  -620.370288    3      1      
iter:  14  02:42:49  -4.65  -3.56  -620.375214    2      1      
iter:  15  02:44:41  -4.94  -3.76  -620.383460    2      1      
iter:  16  02:46:32  -5.17  -3.99  -620.383034    2      1      
iter:  17  02:48:18  -5.36  -4.09  -620.382100    2      1      
iter:  18  02:50:07  -5.43  -4.28  -620.381914    2      1      
iter:  19  02:51:52  -5.53  -4.32  -620.381832    2      1      
iter:  20  02:53:39  -6.01  -4.49  -620.382344    2      1      
iter:  21  02:55:25  -6.41  -4.53  -620.381620    2      1      
iter:  22  02:57:12  -6.31  -4.55  -620.381780    2      1      
iter:  23  02:58:59  -6.52  -4.72  -620.381863    2      1      
iter:  24  03:00:45  -6.70  -4.78  -620.381990    2      1      
iter:  25  03:02:30  -7.03  -4.90  -620.381998    2      1      
iter:  26  03:04:17  -6.99  -5.04  -620.382117    2      1      
iter:  27  03:06:02  -7.67  -5.26  -620.381953    2      1      

Converged after 27 iterations.

Dipole moment: (-53.283277, -46.965182, 0.583287) |e|*Ang

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

Kinetic:       +655.597073
Potential:     -814.065406
External:        +0.000000
XC:            -493.964293
Entropy (-ST):   -0.342717
Local:          +32.222032
--------------------------
Free energy:   -620.553311
Extrapolated:  -620.381953

Fermi level: -6.20079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.39240    0.19371
  0   298     -6.28898    0.15716
  0   299     -6.11623    0.06674
  0   300     -5.39171    0.00007

  1   297     -6.44977    0.41041
  1   298     -6.34791    0.36144
  1   299     -6.11260    0.13012
  1   300     -5.36382    0.00010



Forces in eV/Ang:
  0 O    -0.00000    0.00035    1.97963
  1 Ti   -0.00000    0.00052   -3.05483
  2 Ti    0.00000   -0.00116    3.27310
  3 O    -2.35947   -0.00014   -1.02505
  4 O     2.35947   -0.00014   -1.02505
  5 O     0.00000   -0.00615    0.74007
  6 O    -0.00000    0.00448   -1.92756
  7 Ti    0.00000   -0.00305    2.36483
  8 Ti   -0.00000    0.09044   -0.52368
  9 O    -0.70605    0.00978   -0.05811
 10 O     0.70605    0.00978   -0.05811
 11 O    -0.00000    0.02227   -1.15332
 12 O     0.00000   -0.04576    0.39689
 13 Ti    0.00000   -0.00517   -0.68958
 14 Ti    0.00000   -0.07055   -0.72402
 15 O     0.02539    0.01524    0.12725
 16 O    -0.02539    0.01524    0.12725
 17 O    -0.00000    0.05449    1.11873
 18 O    -0.00000    0.13788    0.92255
 19 Ti    0.00000   -0.09880   -0.76385
 20 Ti    0.00000   -1.27700   -1.78554
 21 O    -0.33914    0.13647    0.28368
 22 O     0.33914    0.13647    0.28368
 23 O    -0.00000    0.34516    0.21742
 24 O    -0.00000    0.00092    1.97702
 25 Ti    0.00000   -0.00017   -3.04168
 26 Ti    0.00000   -0.00002    3.27044
 27 O    -2.35908    0.00079   -1.02461
 28 O     2.35908    0.00079   -1.02461
 29 O    -0.00000    0.00552    0.72900
 30 O    -0.00000    0.00278   -1.92439
 31 Ti   -0.00000    0.00606    2.37606
 32 Ti    0.00000   -0.03627   -0.54168
 33 O    -0.74207    0.00699   -0.03424
 34 O     0.74207    0.00699   -0.03424
 35 O    -0.00000    0.02576   -1.13865
 36 O     0.00000   -0.01497    0.46064
 37 Ti   -0.00000    0.13124   -0.69030
 38 Ti   -0.00000    0.03861   -0.75788
 39 O     0.01403   -0.01200    0.11775
 40 O    -0.01403   -0.01200    0.11775
 41 O     0.00000   -0.03171    0.69817
 42 O     0.00000   -0.05674    0.99783
 43 Ti    0.00000   -0.33042   -0.97090
 44 Ti   -0.00000    0.22712   -1.55697
 45 O    -0.73115    1.34111    0.59987
 46 O     0.73115    1.34111    0.59987
 47 O     0.00000   -0.04889    0.50179
 48 O    -0.00000    0.00031    1.98018
 49 Ti    0.00000   -0.00198   -3.04456
 50 Ti   -0.00000    0.00178    3.27228
 51 O    -2.35906   -0.00053   -1.02450
 52 O     2.35906   -0.00053   -1.02450
 53 O    -0.00000    0.01413    0.74313
 54 O     0.00000   -0.00123   -1.92681
 55 Ti   -0.00000    0.00175    2.37885
 56 Ti    0.00000   -0.05310   -0.58571
 57 O    -0.74510    0.02404   -0.02568
 58 O     0.74510    0.02404   -0.02568
 59 O    -0.00000    0.04178   -1.17648
 60 O    -0.00000    0.06468    0.38240
 61 Ti    0.00000   -0.08095   -0.67377
 62 Ti   -0.00000    0.04310   -0.73447
 63 O     0.02010    0.00868    0.11985
 64 O    -0.02010    0.00868    0.11985
 65 O     0.00000   -0.03415    1.10075
 66 O     0.00000   -0.14840    0.91493
 67 Ti   -0.00000    0.52306   -0.85527
 68 Ti   -0.00000    1.14724   -1.23463
 69 O    -0.95765   -1.51068    0.79495
 70 O     0.95765   -1.51068    0.79495
 71 O     0.00000   -0.30509    0.05956
 72 O    -0.00000    0.88425   -1.10766
 73 N    -0.00000    0.59764    1.02734
 74 O     0.00000   -0.75471   -0.40642
 75 N     0.00000   -0.83327    0.11070

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ON                
                 NO               
          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    1.342962   25.678853    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.453618   25.172841    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.431623   23.991356    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.073049   24.099824    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:25:04  -2.12   +inf  -620.455711    3      1      
iter:   2  03:26:58  -2.34  -2.52  -620.946701    3      1      
iter:   3  03:28:53  -3.12  -2.62  -620.620694    3      1      
iter:   4  03:30:46  -2.95  -2.77  -620.378745    3      1      
iter:   5  03:32:38  -3.30  -2.74  -620.432276    3      1      
iter:   6  03:34:30  -3.56  -3.26  -620.556305    2      1      
iter:   7  03:36:22  -4.15  -2.86  -620.506827    2      1      
iter:   8  03:38:14  -3.90  -2.94  -620.395397    3      1      
iter:   9  03:40:07  -4.02  -3.74  -620.399048    2      1      
iter:  10  03:41:59  -4.27  -3.86  -620.392143    2      1      
iter:  11  03:43:51  -4.82  -3.86  -620.401984    2      1      
iter:  12  03:45:43  -4.87  -3.85  -620.392672    2      1      
iter:  13  03:47:35  -4.96  -4.01  -620.396343    2      1      
iter:  14  03:49:26  -5.40  -4.31  -620.396323    2      1      
iter:  15  03:51:18  -5.55  -4.36  -620.396356    2      1      
iter:  16  03:53:09  -5.59  -4.47  -620.396274    2      1      
iter:  17  03:55:01  -5.72  -4.59  -620.396450    2      1      
iter:  18  03:56:48  -6.17  -4.66  -620.396326    2      1      
iter:  19  03:58:34  -6.49  -4.70  -620.397025    2      1      
iter:  20  04:00:21  -6.50  -4.84  -620.396761    2      1      
iter:  21  04:02:07  -6.67  -5.01  -620.396761    2      1      
iter:  22  04:03:54  -6.77  -5.09  -620.396694    2      1      
iter:  23  04:05:41  -7.05  -5.16  -620.396704    2      1      
iter:  24  04:07:27  -7.30  -5.34  -620.396694    2      1      
iter:  25  04:09:13  -7.43  -5.43  -620.396749    2      1      

Converged after 25 iterations.

Dipole moment: (-53.283086, -46.940687, 0.535343) |e|*Ang

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

Kinetic:       +654.906920
Potential:     -813.600410
External:        +0.000000
XC:            -493.751093
Entropy (-ST):   -0.346295
Local:          +32.220981
--------------------------
Free energy:   -620.569897
Extrapolated:  -620.396749

Fermi level: -6.24559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.43656    0.19355
  0   298     -6.32887    0.15488
  0   299     -6.16353    0.06792
  0   300     -5.40827    0.00005

  1   297     -6.49415    0.41028
  1   298     -6.38900    0.35891
  1   299     -6.15977    0.13232
  1   300     -5.38048    0.00008



Forces in eV/Ang:
  0 O    -0.00000    0.00033    1.98010
  1 Ti   -0.00000    0.00055   -3.05282
  2 Ti    0.00000   -0.00116    3.27297
  3 O    -2.35880   -0.00015   -1.02410
  4 O     2.35880   -0.00015   -1.02410
  5 O     0.00000   -0.00617    0.73859
  6 O    -0.00000    0.00443   -1.92853
  7 Ti    0.00000   -0.00296    2.36625
  8 Ti   -0.00000    0.09057   -0.51267
  9 O    -0.70438    0.00976   -0.05894
 10 O     0.70438    0.00976   -0.05894
 11 O    -0.00000    0.02214   -1.15806
 12 O     0.00000   -0.04388    0.38477
 13 Ti    0.00000   -0.00571   -0.67040
 14 Ti    0.00000   -0.07041   -0.69946
 15 O     0.02694    0.01538    0.12276
 16 O    -0.02694    0.01538    0.12276
 17 O    -0.00000    0.05574    1.09830
 18 O    -0.00000    0.13755    0.89952
 19 Ti    0.00000   -0.09535   -0.73907
 20 Ti    0.00000   -1.27476   -1.75779
 21 O    -0.34010    0.13614    0.27690
 22 O     0.34010    0.13614    0.27690
 23 O    -0.00000    0.34371    0.20266
 24 O    -0.00000    0.00093    1.97754
 25 Ti    0.00000   -0.00017   -3.03962
 26 Ti    0.00000   -0.00002    3.27035
 27 O    -2.35840    0.00078   -1.02366
 28 O     2.35840    0.00078   -1.02366
 29 O    -0.00000    0.00553    0.72739
 30 O    -0.00000    0.00279   -1.92541
 31 Ti   -0.00000    0.00622    2.37766
 32 Ti    0.00000   -0.03624   -0.53017
 33 O    -0.74042    0.00694   -0.03509
 34 O     0.74042    0.00694   -0.03509
 35 O    -0.00000    0.02574   -1.14359
 36 O     0.00000   -0.01529    0.44795
 37 Ti   -0.00000    0.12584   -0.67410
 38 Ti   -0.00000    0.03809   -0.73288
 39 O     0.01537   -0.01154    0.11380
 40 O    -0.01537   -0.01154    0.11380
 41 O     0.00000   -0.03143    0.68947
 42 O     0.00000   -0.05620    0.97450
 43 Ti    0.00000   -0.33251   -0.94304
 44 Ti   -0.00000    0.22801   -1.40710
 45 O    -0.73553    1.33705    0.60249
 46 O     0.73553    1.33705    0.60249
 47 O     0.00000   -0.04771    0.48973
 48 O    -0.00000    0.00031    1.98065
 49 Ti    0.00000   -0.00200   -3.04250
 50 Ti   -0.00000    0.00178    3.27215
 51 O    -2.35839   -0.00051   -1.02355
 52 O     2.35839   -0.00051   -1.02355
 53 O    -0.00000    0.01415    0.74168
 54 O     0.00000   -0.00119   -1.92777
 55 Ti   -0.00000    0.00150    2.38040
 56 Ti    0.00000   -0.05318   -0.57485
 57 O    -0.74344    0.02411   -0.02654
 58 O     0.74344    0.02411   -0.02654
 59 O    -0.00000    0.04171   -1.18103
 60 O    -0.00000    0.06318    0.37053
 61 Ti    0.00000   -0.07586   -0.65780
 62 Ti   -0.00000    0.04282   -0.70965
 63 O     0.02170    0.00844    0.11574
 64 O    -0.02170    0.00844    0.11574
 65 O     0.00000   -0.03529    1.07976
 66 O     0.00000   -0.14739    0.89178
 67 Ti   -0.00000    0.52046   -0.83212
 68 Ti   -0.00000    1.14288   -1.20999
 69 O    -0.95719   -1.50708    0.78275
 70 O     0.95719   -1.50708    0.78275
 71 O     0.00000   -0.30527    0.04986
 72 O    -0.00000    0.91880   -1.00550
 73 N    -0.00000    0.52534    0.88408
 74 O     0.00000   -0.87749   -0.48430
 75 N     0.00000   -0.68917    0.28170

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ON                
                 NO               
          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    1.358802   25.679687    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.479488   25.199295    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.452569   24.002905    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.095604   24.117901    ( 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  04:26:23  -2.17   +inf  -620.389838    4      1      
iter:   2  04:28:14  -2.70  -2.82  -620.648236    2      1      
iter:   3  04:30:07  -3.29  -2.77  -620.471181    3      1      
iter:   4  04:31:59  -3.27  -3.08  -620.380158    3      1      
iter:   5  04:33:52  -3.50  -2.99  -620.404895    3      1      
iter:   6  04:35:44  -3.86  -3.73  -620.472576    2      1      
iter:   7  04:37:36  -3.82  -3.10  -620.389283    3      1      
iter:   8  04:39:27  -4.27  -3.32  -620.417381    3      1      
iter:   9  04:41:19  -4.68  -3.77  -620.408275    2      1      
iter:  10  04:43:10  -4.99  -4.16  -620.411939    2      1      
iter:  11  04:45:02  -5.00  -4.06  -620.407742    3      1      
iter:  12  04:46:54  -5.10  -4.37  -620.408477    2      1      
iter:  13  04:48:46  -5.67  -4.54  -620.408748    2      1      
iter:  14  04:50:38  -5.65  -4.63  -620.408602    2      1      
iter:  15  04:52:28  -5.94  -4.61  -620.408650    2      1      
iter:  16  04:54:15  -6.06  -4.81  -620.408905    2      1      
iter:  17  04:56:02  -6.29  -4.94  -620.409026    2      1      
iter:  18  04:57:48  -6.72  -4.99  -620.408699    2      1      
iter:  19  04:59:34  -6.91  -5.07  -620.409063    2      1      
iter:  20  05:01:21  -7.01  -5.26  -620.408971    1      1      
iter:  21  05:03:07  -7.42  -5.35  -620.408992    2      1      

Converged after 21 iterations.

Dipole moment: (-53.282954, -46.920058, 0.505149) |e|*Ang

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

Kinetic:       +654.556156
Potential:     -813.367308
External:        +0.000000
XC:            -493.639678
Entropy (-ST):   -0.348712
Local:          +32.216194
--------------------------
Free energy:   -620.583349
Extrapolated:  -620.408992

Fermi level: -6.27390

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.46435    0.19342
  0   298     -6.35416    0.15345
  0   299     -6.19348    0.06869
  0   300     -5.42051    0.00004

  1   297     -6.52208    0.41016
  1   298     -6.41498    0.35728
  1   299     -6.18960    0.13373
  1   300     -5.39280    0.00007



Forces in eV/Ang:
  0 O    -0.00000    0.00032    1.97995
  1 Ti   -0.00000    0.00056   -3.05208
  2 Ti    0.00000   -0.00115    3.27220
  3 O    -2.35821   -0.00015   -1.02430
  4 O     2.35821   -0.00015   -1.02430
  5 O     0.00000   -0.00617    0.73701
  6 O    -0.00000    0.00439   -1.92963
  7 Ti    0.00000   -0.00292    2.36685
  8 Ti   -0.00000    0.09066   -0.50630
  9 O    -0.70340    0.00974   -0.05995
 10 O     0.70340    0.00974   -0.05995
 11 O    -0.00000    0.02206   -1.16163
 12 O     0.00000   -0.04268    0.37693
 13 Ti    0.00000   -0.00619   -0.65902
 14 Ti    0.00000   -0.07037   -0.68439
 15 O     0.02795    0.01546    0.11945
 16 O    -0.02795    0.01546    0.11945
 17 O    -0.00000    0.05683    1.08586
 18 O    -0.00000    0.13751    0.88480
 19 Ti    0.00000   -0.09276   -0.72334
 20 Ti    0.00000   -1.27638   -1.74240
 21 O    -0.34075    0.13587    0.27139
 22 O     0.34075    0.13587    0.27139
 23 O    -0.00000    0.34293    0.19117
 24 O    -0.00000    0.00093    1.97740
 25 Ti    0.00000   -0.00019   -3.03886
 26 Ti    0.00000   -0.00002    3.26961
 27 O    -2.35780    0.00077   -1.02387
 28 O     2.35780    0.00077   -1.02387
 29 O    -0.00000    0.00553    0.72574
 30 O    -0.00000    0.00280   -1.92654
 31 Ti   -0.00000    0.00632    2.37837
 32 Ti    0.00000   -0.03623   -0.52360
 33 O    -0.73946    0.00692   -0.03610
 34 O     0.73946    0.00692   -0.03610
 35 O    -0.00000    0.02573   -1.14729
 36 O     0.00000   -0.01552    0.44011
 37 Ti   -0.00000    0.12198   -0.66482
 38 Ti   -0.00000    0.03779   -0.71752
 39 O     0.01638   -0.01123    0.11084
 40 O    -0.01638   -0.01123    0.11084
 41 O     0.00000   -0.03118    0.68513
 42 O     0.00000   -0.05591    0.95968
 43 Ti    0.00000   -0.33493   -0.92547
 44 Ti   -0.00000    0.23338   -1.29254
 45 O    -0.74065    1.33531    0.60779
 46 O     0.74065    1.33531    0.60779
 47 O     0.00000   -0.04664    0.48160
 48 O    -0.00000    0.00031    1.98050
 49 Ti    0.00000   -0.00199   -3.04174
 50 Ti   -0.00000    0.00178    3.27138
 51 O    -2.35780   -0.00051   -1.02376
 52 O     2.35780   -0.00051   -1.02376
 53 O    -0.00000    0.01416    0.74013
 54 O     0.00000   -0.00116   -1.92887
 55 Ti   -0.00000    0.00136    2.38107
 56 Ti    0.00000   -0.05323   -0.56859
 57 O    -0.74247    0.02415   -0.02756
 58 O     0.74247    0.02415   -0.02756
 59 O    -0.00000    0.04167   -1.18449
 60 O    -0.00000    0.06222    0.36290
 61 Ti    0.00000   -0.07200   -0.64877
 62 Ti   -0.00000    0.04269   -0.69449
 63 O     0.02283    0.00827    0.11270
 64 O    -0.02283    0.00827    0.11270
 65 O     0.00000   -0.03624    1.06647
 66 O     0.00000   -0.14689    0.87698
 67 Ti   -0.00000    0.51941   -0.81770
 68 Ti   -0.00000    1.14102   -1.19462
 69 O    -0.95706   -1.50591    0.77304
 70 O     0.95706   -1.50591    0.77304
 71 O     0.00000   -0.30602    0.04252
 72 O    -0.00000    0.83568   -0.89607
 73 N    -0.00000    0.50522    0.65931
 74 O     0.00000   -0.89704   -0.58789
 75 N     0.00000   -0.55373    0.34113

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ON                
                 NO               
          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    1.378391   25.680667    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.507950   25.226196    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.474327   24.011751    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.119958   24.134861    ( 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  05:33:34  -2.13   +inf  -620.404193    4      1      
iter:   2  05:35:26  -2.79  -2.99  -620.560803    2      1      
iter:   3  05:37:18  -3.29  -2.88  -620.453318    3      1      
iter:   4  05:39:09  -3.26  -3.25  -620.397486    2      1      
iter:   5  05:41:03  -3.50  -3.21  -620.432360    2      1      
iter:   6  05:42:53  -4.07  -3.55  -620.444491    2      1      
iter:   7  05:44:41  -3.96  -3.39  -620.425836    3      1      
iter:   8  05:46:30  -4.45  -3.84  -620.417653    2      1      
iter:   9  05:48:18  -4.82  -4.00  -620.421388    2      1      
iter:  10  05:50:06  -4.88  -4.19  -620.418864    3      1      
iter:  11  05:51:56  -5.33  -4.29  -620.420030    2      1      
iter:  12  05:53:46  -5.48  -4.47  -620.420568    2      1      
iter:  13  05:55:36  -5.62  -4.67  -620.420663    2      1      
iter:  14  05:57:25  -5.92  -4.82  -620.420386    2      1      
iter:  15  05:59:15  -6.15  -4.87  -620.420488    2      1      
iter:  16  06:01:05  -6.40  -5.17  -620.420415    2      1      
iter:  17  06:02:53  -6.53  -5.19  -620.420399    1      1      
iter:  18  06:04:38  -6.66  -5.23  -620.420478    2      1      
iter:  19  06:06:22  -6.71  -5.43  -620.420328    1      1      
iter:  20  06:08:07  -6.98  -5.33  -620.420480    2      1      
iter:  21  06:09:52  -7.11  -5.77  -620.420464    2      1      
iter:  22  06:11:37  -6.84  -5.85  -620.420475    2      1      
iter:  23  06:13:22  -7.15  -5.90  -620.420451    2      1      
iter:  24  06:15:06  -7.44  -5.98  -620.420459    2      1      

Converged after 24 iterations.

Dipole moment: (-53.282799, -46.898444, 0.475339) |e|*Ang

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

Kinetic:       +654.316937
Potential:     -813.222820
External:        +0.000000
XC:            -493.552361
Entropy (-ST):   -0.351401
Local:          +32.213486
--------------------------
Free energy:   -620.596159
Extrapolated:  -620.420459

Fermi level: -6.30179

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.49167    0.19328
  0   298     -6.37866    0.15183
  0   299     -6.22326    0.06959
  0   300     -5.42893    0.00004

  1   297     -6.54955    0.41002
  1   298     -6.44023    0.35542
  1   299     -6.21926    0.13539
  1   300     -5.40126    0.00005



Forces in eV/Ang:
  0 O    -0.00000    0.00031    1.97974
  1 Ti   -0.00000    0.00056   -3.05145
  2 Ti    0.00000   -0.00115    3.27202
  3 O    -2.35756   -0.00015   -1.02418
  4 O     2.35756   -0.00015   -1.02418
  5 O     0.00000   -0.00618    0.73523
  6 O    -0.00000    0.00436   -1.93079
  7 Ti    0.00000   -0.00286    2.36737
  8 Ti   -0.00000    0.09076   -0.49941
  9 O    -0.70226    0.00972   -0.06074
 10 O     0.70226    0.00972   -0.06074
 11 O    -0.00000    0.02199   -1.16504
 12 O     0.00000   -0.04132    0.36835
 13 Ti    0.00000   -0.00675   -0.64595
 14 Ti    0.00000   -0.07026   -0.66798
 15 O     0.02906    0.01559    0.11625
 16 O    -0.02906    0.01559    0.11625
 17 O    -0.00000    0.05772    1.07155
 18 O    -0.00000    0.13745    0.86897
 19 Ti    0.00000   -0.09007   -0.70590
 20 Ti    0.00000   -1.27621   -1.72321
 21 O    -0.34139    0.13614    0.26689
 22 O     0.34139    0.13614    0.26689
 23 O    -0.00000    0.34243    0.18059
 24 O    -0.00000    0.00094    1.97720
 25 Ti    0.00000   -0.00019   -3.03820
 26 Ti    0.00000   -0.00002    3.26946
 27 O    -2.35715    0.00077   -1.02375
 28 O     2.35715    0.00077   -1.02375
 29 O    -0.00000    0.00554    0.72386
 30 O    -0.00000    0.00280   -1.92773
 31 Ti   -0.00000    0.00643    2.37902
 32 Ti    0.00000   -0.03621   -0.51641
 33 O    -0.73832    0.00689   -0.03690
 34 O     0.73832    0.00689   -0.03690
 35 O    -0.00000    0.02570   -1.15085
 36 O     0.00000   -0.01578    0.43124
 37 Ti   -0.00000    0.11807   -0.65407
 38 Ti   -0.00000    0.03749   -0.70066
 39 O     0.01730   -0.01095    0.10799
 40 O    -0.01730   -0.01095    0.10799
 41 O     0.00000   -0.03097    0.67933
 42 O     0.00000   -0.05565    0.94362
 43 Ti    0.00000   -0.33745   -0.90569
 44 Ti   -0.00000    0.24259   -1.19730
 45 O    -0.74494    1.33170    0.61385
 46 O     0.74494    1.33170    0.61385
 47 O     0.00000   -0.04645    0.47446
 48 O    -0.00000    0.00032    1.98029
 49 Ti    0.00000   -0.00199   -3.04109
 50 Ti   -0.00000    0.00177    3.27121
 51 O    -2.35715   -0.00050   -1.02364
 52 O     2.35715   -0.00050   -1.02364
 53 O    -0.00000    0.01417    0.73837
 54 O     0.00000   -0.00113   -1.93002
 55 Ti   -0.00000    0.00120    2.38168
 56 Ti    0.00000   -0.05330   -0.56179
 57 O    -0.74132    0.02420   -0.02836
 58 O     0.74132    0.02420   -0.02836
 59 O    -0.00000    0.04162   -1.18779
 60 O    -0.00000    0.06118    0.35450
 61 Ti    0.00000   -0.06805   -0.63813
 62 Ti   -0.00000    0.04241   -0.67773
 63 O     0.02391    0.00810    0.10973
 64 O    -0.02391    0.00810    0.10973
 65 O     0.00000   -0.03700    1.05148
 66 O     0.00000   -0.14629    0.86093
 67 Ti   -0.00000    0.51827   -0.80254
 68 Ti   -0.00000    1.13713   -1.17693
 69 O    -0.95551   -1.50273    0.76321
 70 O     0.95551   -1.50273    0.76321
 71 O     0.00000   -0.30618    0.03576
 72 O    -0.00000    0.78068   -0.78826
 73 N    -0.00000    0.71042    0.36852
 74 O     0.00000   -0.93878   -0.63222
 75 N     0.00000   -0.51016    0.41053

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ON                
                 NO               
          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    1.402196   25.680724    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.536442   25.249000    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.497415   24.018830    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.146170   24.150709    ( 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  06:37:12  -2.13   +inf  -620.498662    3      1      
iter:   2  06:39:02  -2.88  -3.06  -620.409057    3      1      
iter:   3  06:40:50  -3.28  -2.86  -620.470469    3      1      
iter:   4  06:42:39  -3.31  -3.23  -620.438724    3      1      
iter:   5  06:44:28  -3.58  -3.57  -620.428288    3      1      
iter:   6  06:46:18  -4.17  -3.72  -620.427996    2      1      
iter:   7  06:48:08  -3.92  -3.69  -620.431918    3      1      
iter:   8  06:49:58  -4.41  -3.86  -620.428975    2      1      
iter:   9  06:51:47  -4.85  -3.90  -620.430977    2      1      
iter:  10  06:53:39  -5.17  -4.03  -620.430183    2      1      
iter:  11  06:55:27  -5.23  -4.12  -620.430304    3      1      
iter:  12  06:57:16  -5.10  -4.34  -620.429870    3      1      
iter:  13  06:59:06  -5.30  -4.49  -620.429963    2      1      
iter:  14  07:00:56  -5.79  -4.58  -620.429770    2      1      
iter:  15  07:02:46  -6.04  -4.67  -620.430922    2      1      
iter:  16  07:04:34  -6.48  -4.71  -620.430354    2      1      
iter:  17  07:06:23  -6.64  -4.95  -620.430265    2      1      
iter:  18  07:08:11  -6.89  -5.04  -620.430167    2      1      
iter:  19  07:09:58  -7.20  -5.35  -620.430233    2      1      
iter:  20  07:11:44  -7.44  -5.44  -620.430222    2      1      

Converged after 20 iterations.

Dipole moment: (-53.282685, -46.881234, 0.460040) |e|*Ang

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

Kinetic:       +654.429502
Potential:     -813.332494
External:        +0.000000
XC:            -493.559404
Entropy (-ST):   -0.353016
Local:          +32.208681
--------------------------
Free energy:   -620.606730
Extrapolated:  -620.430222

Fermi level: -6.31615

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.50574    0.19321
  0   298     -6.39088    0.15080
  0   299     -6.23873    0.07013
  0   300     -5.43073    0.00003

  1   297     -6.56371    0.40996
  1   298     -6.45292    0.35423
  1   299     -6.23463    0.13635
  1   300     -5.40305    0.00005



Forces in eV/Ang:
  0 O    -0.00000    0.00031    1.97965
  1 Ti   -0.00000    0.00056   -3.05088
  2 Ti    0.00000   -0.00115    3.27175
  3 O    -2.35717   -0.00015   -1.02413
  4 O     2.35717   -0.00015   -1.02413
  5 O     0.00000   -0.00618    0.73430
  6 O    -0.00000    0.00433   -1.93144
  7 Ti    0.00000   -0.00285    2.36788
  8 Ti   -0.00000    0.09080   -0.49504
  9 O    -0.70151    0.00970   -0.06126
 10 O     0.70151    0.00970   -0.06126
 11 O    -0.00000    0.02191   -1.16728
 12 O     0.00000   -0.04046    0.36274
 13 Ti    0.00000   -0.00738   -0.63774
 14 Ti    0.00000   -0.07026   -0.65762
 15 O     0.02969    0.01570    0.11403
 16 O    -0.02969    0.01570    0.11403
 17 O    -0.00000    0.05842    1.06278
 18 O    -0.00000    0.13746    0.85874
 19 Ti    0.00000   -0.08856   -0.69502
 20 Ti    0.00000   -1.27754   -1.71427
 21 O    -0.34158    0.13653    0.26356
 22 O     0.34158    0.13653    0.26356
 23 O    -0.00000    0.34164    0.17357
 24 O    -0.00000    0.00094    1.97712
 25 Ti    0.00000   -0.00019   -3.03761
 26 Ti    0.00000   -0.00002    3.26921
 27 O    -2.35676    0.00076   -1.02371
 28 O     2.35676    0.00076   -1.02371
 29 O    -0.00000    0.00554    0.72289
 30 O    -0.00000    0.00281   -1.92840
 31 Ti   -0.00000    0.00649    2.37959
 32 Ti    0.00000   -0.03619   -0.51187
 33 O    -0.73757    0.00687   -0.03743
 34 O     0.73757    0.00687   -0.03743
 35 O    -0.00000    0.02570   -1.15321
 36 O     0.00000   -0.01599    0.42557
 37 Ti   -0.00000    0.11546   -0.64738
 38 Ti   -0.00000    0.03735   -0.68996
 39 O     0.01793   -0.01078    0.10604
 40 O    -0.01793   -0.01078    0.10604
 41 O     0.00000   -0.03091    0.67584
 42 O     0.00000   -0.05572    0.93305
 43 Ti    0.00000   -0.33962   -0.89413
 44 Ti   -0.00000    0.25806   -1.12890
 45 O    -0.74818    1.32845    0.61968
 46 O     0.74818    1.32845    0.61968
 47 O     0.00000   -0.04625    0.46988
 48 O    -0.00000    0.00032    1.98020
 49 Ti    0.00000   -0.00198   -3.04050
 50 Ti   -0.00000    0.00177    3.27094
 51 O    -2.35676   -0.00050   -1.02360
 52 O     2.35676   -0.00050   -1.02360
 53 O    -0.00000    0.01417    0.73746
 54 O     0.00000   -0.00111   -1.93067
 55 Ti   -0.00000    0.00112    2.38224
 56 Ti    0.00000   -0.05333   -0.55749
 57 O    -0.74057    0.02424   -0.02889
 58 O     0.74057    0.02424   -0.02889
 59 O    -0.00000    0.04159   -1.18994
 60 O    -0.00000    0.06052    0.34905
 61 Ti    0.00000   -0.06508   -0.63161
 62 Ti   -0.00000    0.04225   -0.66711
 63 O     0.02458    0.00798    0.10766
 64 O    -0.02458    0.00798    0.10766
 65 O     0.00000   -0.03753    1.04130
 66 O     0.00000   -0.14569    0.85029
 67 Ti   -0.00000    0.51821   -0.79322
 68 Ti   -0.00000    1.13294   -1.16508
 69 O    -0.95379   -1.50007    0.75376
 70 O     0.95379   -1.50007    0.75376
 71 O     0.00000   -0.30602    0.03148
 72 O    -0.00000    0.52197   -0.60758
 73 N    -0.00000    0.84075    0.07349
 74 O     0.00000   -0.89594   -0.63465
 75 N     0.00000   -0.51570    0.46757

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ONO               
                 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    1.428750   25.679998    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.562572   25.265223    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.521664   24.023280    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.172449   24.164072    ( 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  07:58:52  -2.14   +inf  -620.641303    3      1      
iter:   2  08:00:36  -2.77  -2.79  -620.454300    4      1      
iter:   3  08:02:20  -3.24  -2.59  -620.516944    3      1      
iter:   4  08:04:03  -3.37  -3.04  -620.436682    3      1      
iter:   5  08:05:47  -3.62  -3.47  -620.446995    3      1      
iter:   6  08:07:31  -3.88  -3.40  -620.440045    2      1      
iter:   7  08:09:16  -4.04  -3.45  -620.440198    3      1      
iter:   8  08:10:58  -4.39  -3.65  -620.429559    3      1      
iter:   9  08:12:41  -4.58  -3.94  -620.433076    2      1      
iter:  10  08:14:26  -5.11  -4.14  -620.432614    2      1      
iter:  11  08:16:10  -5.23  -4.21  -620.433380    3      1      
iter:  12  08:17:54  -5.58  -4.41  -620.433135    2      1      
iter:  13  08:19:38  -5.66  -4.50  -620.433243    2      1      
iter:  14  08:21:23  -5.89  -4.71  -620.432585    2      1      
iter:  15  08:23:07  -6.27  -4.75  -620.432834    2      1      
iter:  16  08:24:51  -6.32  -4.90  -620.432992    2      1      
iter:  17  08:26:34  -6.55  -4.99  -620.433012    2      1      
iter:  18  08:28:18  -6.98  -4.99  -620.432956    2      1      
iter:  19  08:30:02  -7.26  -5.00  -620.432954    2      1      
iter:  20  08:31:45  -7.57  -5.01  -620.432874    2      1      

Converged after 20 iterations.

Dipole moment: (-53.282626, -46.871920, 0.463514) |e|*Ang

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

Kinetic:       +654.861200
Potential:     -813.668828
External:        +0.000000
XC:            -493.654776
Entropy (-ST):   -0.353452
Local:          +32.206256
--------------------------
Free energy:   -620.609600
Extrapolated:  -620.432874

Fermi level: -6.31293

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.50251    0.19320
  0   298     -6.38691    0.15043
  0   299     -6.23578    0.07026
  0   300     -5.42256    0.00003

  1   297     -6.56054    0.40998
  1   298     -6.44913    0.35382
  1   299     -6.23159    0.13652
  1   300     -5.39479    0.00005



Forces in eV/Ang:
  0 O    -0.00000    0.00031    1.97951
  1 Ti   -0.00000    0.00058   -3.05036
  2 Ti    0.00000   -0.00113    3.27237
  3 O    -2.35706   -0.00015   -1.02431
  4 O     2.35706   -0.00015   -1.02431
  5 O     0.00000   -0.00618    0.73352
  6 O    -0.00000    0.00432   -1.93176
  7 Ti    0.00000   -0.00279    2.36721
  8 Ti   -0.00000    0.09083   -0.49413
  9 O    -0.70123    0.00971   -0.06173
 10 O     0.70123    0.00971   -0.06173
 11 O    -0.00000    0.02189   -1.16826
 12 O     0.00000   -0.04015    0.36037
 13 Ti    0.00000   -0.00795   -0.63445
 14 Ti    0.00000   -0.07049   -0.65357
 15 O     0.02990    0.01588    0.11304
 16 O    -0.02990    0.01588    0.11304
 17 O    -0.00000    0.05869    1.05942
 18 O    -0.00000    0.13754    0.85451
 19 Ti    0.00000   -0.08983   -0.69228
 20 Ti    0.00000   -1.28015   -1.71440
 21 O    -0.34131    0.13771    0.26248
 22 O     0.34131    0.13771    0.26248
 23 O    -0.00000    0.34153    0.17248
 24 O    -0.00000    0.00094    1.97701
 25 Ti    0.00000   -0.00020   -3.03708
 26 Ti    0.00000   -0.00002    3.26985
 27 O    -2.35665    0.00076   -1.02387
 28 O     2.35665    0.00076   -1.02387
 29 O    -0.00000    0.00555    0.72211
 30 O    -0.00000    0.00281   -1.92874
 31 Ti   -0.00000    0.00657    2.37893
 32 Ti    0.00000   -0.03620   -0.51101
 33 O    -0.73729    0.00687   -0.03793
 34 O     0.73729    0.00687   -0.03793
 35 O    -0.00000    0.02567   -1.15426
 36 O     0.00000   -0.01620    0.42330
 37 Ti   -0.00000    0.11461   -0.64485
 38 Ti   -0.00000    0.03749   -0.68545
 39 O     0.01823   -0.01077    0.10513
 40 O    -0.01823   -0.01077    0.10513
 41 O     0.00000   -0.03092    0.67470
 42 O     0.00000   -0.05618    0.92887
 43 Ti    0.00000   -0.33931   -0.89079
 44 Ti   -0.00000    0.27758   -1.08722
 45 O    -0.74992    1.32505    0.62666
 46 O     0.74992    1.32505    0.62666
 47 O     0.00000   -0.04731    0.47000
 48 O    -0.00000    0.00031    1.98008
 49 Ti    0.00000   -0.00199   -3.03997
 50 Ti   -0.00000    0.00176    3.27155
 51 O    -2.35665   -0.00049   -1.02377
 52 O     2.35665   -0.00049   -1.02377
 53 O    -0.00000    0.01417    0.73669
 54 O     0.00000   -0.00110   -1.93099
 55 Ti   -0.00000    0.00098    2.38156
 56 Ti    0.00000   -0.05333   -0.55666
 57 O    -0.74029    0.02424   -0.02940
 58 O     0.74029    0.02424   -0.02940
 59 O    -0.00000    0.04161   -1.19098
 60 O    -0.00000    0.06038    0.34677
 61 Ti    0.00000   -0.06363   -0.62889
 62 Ti   -0.00000    0.04219   -0.66245
 63 O     0.02483    0.00788    0.10667
 64 O    -0.02483    0.00788    0.10667
 65 O     0.00000   -0.03781    1.03622
 66 O     0.00000   -0.14507    0.84609
 67 Ti   -0.00000    0.51872   -0.79076
 68 Ti   -0.00000    1.12801   -1.15968
 69 O    -0.95158   -1.49834    0.74524
 70 O     0.95158   -1.49834    0.74524
 71 O     0.00000   -0.30532    0.03081
 72 O    -0.00000    0.10319   -0.42921
 73 N    -0.00000    1.34146   -0.16753
 74 O     0.00000   -0.96350   -0.60668
 75 N     0.00000   -0.43520    0.39385

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ONO               
                 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    1.453855   25.679693    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.589834   25.280137    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.546055   24.026895    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.200564   24.176025    ( 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  09:00:41  -2.15   +inf  -620.557278    3      1      
iter:   2  09:02:24  -2.85  -2.91  -620.429771    4      1      
iter:   3  09:04:08  -3.31  -2.67  -620.486576    3      1      
iter:   4  09:05:53  -3.44  -3.16  -620.438681    3      1      
iter:   5  09:07:37  -3.58  -3.57  -620.435281    3      1      
iter:   6  09:09:21  -4.24  -3.58  -620.435301    2      1      
iter:   7  09:11:06  -4.60  -3.57  -620.433352    3      1      
iter:   8  09:12:50  -4.21  -3.91  -620.433337    2      1      
iter:   9  09:14:34  -4.70  -4.13  -620.432691    2      1      
iter:  10  09:16:19  -5.09  -4.16  -620.435734    2      1      
iter:  11  09:18:02  -5.42  -4.10  -620.432981    3      1      
iter:  12  09:19:47  -5.55  -4.34  -620.433061    2      1      
iter:  13  09:21:30  -5.52  -4.56  -620.432987    2      1      
iter:  14  09:23:14  -5.84  -4.70  -620.433135    2      1      
iter:  15  09:24:58  -6.37  -4.76  -620.433126    2      1      
iter:  16  09:26:43  -6.50  -4.94  -620.433459    2      1      
iter:  17  09:28:27  -6.99  -5.02  -620.433224    2      1      
iter:  18  09:30:13  -7.01  -5.06  -620.433260    2      1      
iter:  19  09:31:57  -7.20  -5.22  -620.433237    2      1      
iter:  20  09:33:40  -7.31  -5.31  -620.433286    2      1      
iter:  21  09:35:21  -7.44  -5.58  -620.433312    2      1      

Converged after 21 iterations.

Dipole moment: (-53.282578, -46.859395, 0.459017) |e|*Ang

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

Kinetic:       +655.095694
Potential:     -813.851920
External:        +0.000000
XC:            -493.700853
Entropy (-ST):   -0.354262
Local:          +32.200898
--------------------------
Free energy:   -620.610443
Extrapolated:  -620.433312

Fermi level: -6.31718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.50662    0.19317
  0   298     -6.39013    0.14993
  0   299     -6.24057    0.07051
  0   300     -5.42018    0.00003

  1   297     -6.56465    0.40993
  1   298     -6.45259    0.35324
  1   299     -6.23628    0.13694
  1   300     -5.39227    0.00004



Forces in eV/Ang:
  0 O    -0.00000    0.00031    1.97886
  1 Ti   -0.00000    0.00058   -3.05064
  2 Ti    0.00000   -0.00114    3.27203
  3 O    -2.35712   -0.00015   -1.02429
  4 O     2.35712   -0.00015   -1.02429
  5 O     0.00000   -0.00618    0.73345
  6 O    -0.00000    0.00431   -1.93211
  7 Ti    0.00000   -0.00283    2.36836
  8 Ti   -0.00000    0.09086   -0.49099
  9 O    -0.70084    0.00970   -0.06169
 10 O     0.70084    0.00970   -0.06169
 11 O    -0.00000    0.02189   -1.16923
 12 O     0.00000   -0.03963    0.35817
 13 Ti    0.00000   -0.00852   -0.63031
 14 Ti    0.00000   -0.07017   -0.64883
 15 O     0.03024    0.01598    0.11231
 16 O    -0.03024    0.01598    0.11231
 17 O    -0.00000    0.05908    1.05605
 18 O    -0.00000    0.13775    0.85082
 19 Ti    0.00000   -0.08819   -0.68673
 20 Ti    0.00000   -1.28184   -1.71245
 21 O    -0.34150    0.13868    0.26144
 22 O     0.34150    0.13868    0.26144
 23 O    -0.00000    0.34188    0.16947
 24 O    -0.00000    0.00094    1.97635
 25 Ti    0.00000   -0.00021   -3.03737
 26 Ti    0.00000   -0.00002    3.26950
 27 O    -2.35671    0.00076   -1.02386
 28 O     2.35671    0.00076   -1.02386
 29 O    -0.00000    0.00555    0.72202
 30 O    -0.00000    0.00280   -1.92909
 31 Ti   -0.00000    0.00655    2.38014
 32 Ti    0.00000   -0.03620   -0.50773
 33 O    -0.73691    0.00687   -0.03787
 34 O     0.73691    0.00687   -0.03787
 35 O    -0.00000    0.02566   -1.15527
 36 O     0.00000   -0.01636    0.42105
 37 Ti   -0.00000    0.11371   -0.64105
 38 Ti   -0.00000    0.03734   -0.68022
 39 O     0.01856   -0.01073    0.10457
 40 O    -0.01856   -0.01073    0.10457
 41 O     0.00000   -0.03105    0.67384
 42 O     0.00000   -0.05631    0.92497
 43 Ti    0.00000   -0.34169   -0.88580
 44 Ti   -0.00000    0.29770   -1.06146
 45 O    -0.75217    1.32215    0.63457
 46 O     0.75217    1.32215    0.63457
 47 O     0.00000   -0.04798    0.46954
 48 O    -0.00000    0.00032    1.97943
 49 Ti    0.00000   -0.00198   -3.04027
 50 Ti   -0.00000    0.00177    3.27122
 51 O    -2.35671   -0.00049   -1.02375
 52 O     2.35671   -0.00049   -1.02375
 53 O    -0.00000    0.01417    0.73664
 54 O     0.00000   -0.00109   -1.93133
 55 Ti   -0.00000    0.00104    2.38277
 56 Ti    0.00000   -0.05336   -0.55357
 57 O    -0.73991    0.02425   -0.02933
 58 O     0.73991    0.02425   -0.02933
 59 O    -0.00000    0.04157   -1.19187
 60 O    -0.00000    0.05998    0.34467
 61 Ti    0.00000   -0.06210   -0.62548
 62 Ti   -0.00000    0.04186   -0.65763
 63 O     0.02514    0.00783    0.10599
 64 O    -0.02514    0.00783    0.10599
 65 O     0.00000   -0.03805    1.03177
 66 O     0.00000   -0.14493    0.84177
 67 Ti   -0.00000    0.51903   -0.78711
 68 Ti   -0.00000    1.12391   -1.15230
 69 O    -0.94972   -1.49685    0.73864
 70 O     0.94972   -1.49685    0.73864
 71 O     0.00000   -0.30542    0.02871
 72 O     0.00000   -0.09582   -0.26563
 73 N    -0.00000    1.48079   -0.34851
 74 O     0.00000   -1.02135   -0.62080
 75 N     0.00000   -0.51527    0.38652

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ONO               
                 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    1.491783   25.680181    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.620574   25.281756    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.573335   24.021153    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.230466   24.173884    ( 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  10:02:15  -1.99   +inf  -620.843104    2      1      
iter:   2  10:04:00  -2.61  -2.66  -620.436928    4      1      
iter:   3  10:05:43  -3.15  -2.67  -620.571669    3      1      
iter:   4  10:07:27  -3.10  -2.90  -620.416625    3      1      
iter:   5  10:09:13  -3.85  -3.16  -620.419285    3      1      
iter:   6  10:10:57  -3.70  -3.24  -620.454091    3      1      
iter:   7  10:12:42  -3.93  -3.34  -620.427567    3      1      
iter:   8  10:14:27  -4.01  -3.64  -620.444969    3      1      
iter:   9  10:16:12  -4.29  -3.46  -620.428958    3      1      
iter:  10  10:17:57  -4.67  -3.94  -620.429509    2      1      
iter:  11  10:19:42  -5.08  -4.04  -620.429680    3      1      
iter:  12  10:21:27  -5.53  -4.17  -620.429970    2      1      
iter:  13  10:23:12  -5.34  -4.27  -620.429167    3      1      
iter:  14  10:24:55  -5.92  -4.42  -620.429805    2      1      
iter:  15  10:26:40  -5.94  -4.49  -620.428834    2      1      
iter:  16  10:28:24  -6.24  -4.68  -620.429794    2      1      
iter:  17  10:30:08  -6.62  -4.75  -620.429523    2      1      
iter:  18  10:31:51  -7.04  -4.92  -620.429505    2      1      
iter:  19  10:33:32  -6.83  -4.96  -620.429358    2      1      
iter:  20  10:35:12  -7.28  -5.30  -620.429390    2      1      
iter:  21  10:36:51  -7.50  -5.31  -620.429338    2      1      

Converged after 21 iterations.

Dipole moment: (-53.282485, -46.856170, 0.472700) |e|*Ang

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

Kinetic:       +655.903083
Potential:     -814.475741
External:        +0.000000
XC:            -493.885173
Entropy (-ST):   -0.355129
Local:          +32.206058
--------------------------
Free energy:   -620.606902
Extrapolated:  -620.429338

Fermi level: -6.30467

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.49406    0.19315
  0   298     -6.37626    0.14927
  0   299     -6.22868    0.07081
  0   300     -5.39331    0.00002

  1   297     -6.55210    0.40992
  1   298     -6.43905    0.35249
  1   299     -6.22435    0.13749
  1   300     -5.36508    0.00004



Forces in eV/Ang:
  0 O    -0.00000    0.00029    1.97812
  1 Ti   -0.00000    0.00057   -3.05027
  2 Ti    0.00000   -0.00114    3.27209
  3 O    -2.35680   -0.00015   -1.02473
  4 O     2.35680   -0.00015   -1.02473
  5 O     0.00000   -0.00620    0.73226
  6 O    -0.00000    0.00428   -1.93279
  7 Ti    0.00000   -0.00281    2.36951
  8 Ti   -0.00000    0.09099   -0.48733
  9 O    -0.70036    0.00969   -0.06200
 10 O     0.70036    0.00969   -0.06200
 11 O    -0.00000    0.02185   -1.17037
 12 O     0.00000   -0.03929    0.35428
 13 Ti    0.00000   -0.00930   -0.62462
 14 Ti    0.00000   -0.06975   -0.64356
 15 O     0.03020    0.01623    0.11108
 16 O    -0.03020    0.01623    0.11108
 17 O    -0.00000    0.05876    1.05057
 18 O    -0.00000    0.13748    0.84632
 19 Ti    0.00000   -0.09008   -0.68589
 20 Ti    0.00000   -1.27654   -1.71379
 21 O    -0.33987    0.14054    0.26213
 22 O     0.33987    0.14054    0.26213
 23 O    -0.00000    0.34043    0.17240
 24 O    -0.00000    0.00094    1.97560
 25 Ti    0.00000   -0.00019   -3.03695
 26 Ti    0.00000   -0.00002    3.26956
 27 O    -2.35638    0.00075   -1.02431
 28 O     2.35638    0.00075   -1.02431
 29 O    -0.00000    0.00556    0.72069
 30 O    -0.00000    0.00281   -1.92978
 31 Ti   -0.00000    0.00663    2.38144
 32 Ti    0.00000   -0.03622   -0.50370
 33 O    -0.73644    0.00683   -0.03815
 34 O     0.73644    0.00683   -0.03815
 35 O    -0.00000    0.02564   -1.15655
 36 O     0.00000   -0.01662    0.41650
 37 Ti   -0.00000    0.11445   -0.63472
 38 Ti   -0.00000    0.03725   -0.67377
 39 O     0.01829   -0.01084    0.10356
 40 O    -0.01829   -0.01084    0.10356
 41 O     0.00000   -0.03143    0.66807
 42 O     0.00000   -0.05691    0.91991
 43 Ti    0.00000   -0.34029   -0.88664
 44 Ti   -0.00000    0.32646   -1.08234
 45 O    -0.74492    1.31121    0.63359
 46 O     0.74492    1.31121    0.63359
 47 O     0.00000   -0.04998    0.47212
 48 O    -0.00000    0.00033    1.97867
 49 Ti    0.00000   -0.00200   -3.03985
 50 Ti   -0.00000    0.00177    3.27128
 51 O    -2.35639   -0.00049   -1.02420
 52 O     2.35639   -0.00049   -1.02420
 53 O    -0.00000    0.01419    0.73547
 54 O     0.00000   -0.00107   -1.93201
 55 Ti   -0.00000    0.00094    2.38403
 56 Ti    0.00000   -0.05345   -0.55000
 57 O    -0.73944    0.02431   -0.02963
 58 O     0.73944    0.02431   -0.02963
 59 O    -0.00000    0.04157   -1.19302
 60 O    -0.00000    0.05986    0.34085
 61 Ti    0.00000   -0.06191   -0.61916
 62 Ti   -0.00000    0.04132   -0.65152
 63 O     0.02492    0.00780    0.10480
 64 O    -0.02492    0.00780    0.10480
 65 O     0.00000   -0.03781    1.02432
 66 O     0.00000   -0.14366    0.83647
 67 Ti   -0.00000    0.51889   -0.78704
 68 Ti   -0.00000    1.11020   -1.14531
 69 O    -0.94299   -1.48802    0.72775
 70 O     0.94299   -1.48802    0.72775
 71 O     0.00000   -0.30229    0.03010
 72 O     0.00000   -0.54200   -0.14184
 73 N    -0.00000    1.90112   -0.57604
 74 O     0.00000   -0.97679   -0.57206
 75 N     0.00000   -0.63224    0.45077

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ONO               
                 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    1.528699   25.682184    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.649506   25.281120    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.600291   24.015417    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.261898   24.174347    ( 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  11:18:27  -2.00   +inf  -620.892909    2      1      
iter:   2  11:20:11  -2.62  -2.65  -620.414393    4      1      
iter:   3  11:21:57  -3.21  -2.79  -620.552783    3      1      
iter:   4  11:23:42  -3.12  -2.93  -620.402622    3      1      
iter:   5  11:25:27  -3.88  -3.00  -620.408063    3      1      
iter:   6  11:27:11  -3.65  -3.18  -620.469020    3      1      
iter:   7  11:28:56  -3.86  -3.17  -620.435894    3      1      
iter:   8  11:30:40  -4.01  -3.53  -620.427010    3      1      
iter:   9  11:32:25  -4.42  -3.71  -620.428059    3      1      
iter:  10  11:34:10  -4.81  -3.82  -620.422928    3      1      
iter:  11  11:35:55  -5.32  -4.07  -620.423197    2      1      
iter:  12  11:37:40  -5.53  -4.14  -620.422497    3      1      
iter:  13  11:39:25  -5.35  -4.28  -620.423620    3      1      
iter:  14  11:41:10  -5.75  -4.47  -620.423186    2      1      
iter:  15  11:42:54  -6.21  -4.57  -620.423338    2      1      
iter:  16  11:44:39  -6.35  -4.77  -620.423361    2      1      
iter:  17  11:46:22  -7.01  -4.85  -620.423346    2      1      
iter:  18  11:48:03  -7.28  -4.92  -620.423297    2      1      
iter:  19  11:49:42  -7.56  -4.94  -620.423243    2      1      

Converged after 19 iterations.

Dipole moment: (-53.282472, -46.856020, 0.499720) |e|*Ang

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

Kinetic:       +656.814088
Potential:     -815.150226
External:        +0.000000
XC:            -494.119456
Entropy (-ST):   -0.354281
Local:          +32.209491
--------------------------
Free energy:   -620.600383
Extrapolated:  -620.423243

Fermi level: -6.27922

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.46896    0.19324
  0   298     -6.35139    0.14955
  0   299     -6.20261    0.07052
  0   300     -5.36790    0.00002

  1   297     -6.52703    0.41004
  1   298     -6.41409    0.35285
  1   299     -6.19821    0.13683
  1   300     -5.33936    0.00004



Forces in eV/Ang:
  0 O    -0.00000    0.00030    1.97787
  1 Ti   -0.00000    0.00059   -3.04974
  2 Ti    0.00000   -0.00113    3.27366
  3 O    -2.35690   -0.00015   -1.02470
  4 O     2.35690   -0.00015   -1.02470
  5 O     0.00000   -0.00620    0.73269
  6 O    -0.00000    0.00430   -1.93237
  7 Ti    0.00000   -0.00278    2.36812
  8 Ti   -0.00000    0.09088   -0.48916
  9 O    -0.70022    0.00968   -0.06259
 10 O     0.70022    0.00968   -0.06259
 11 O    -0.00000    0.02183   -1.17017
 12 O     0.00000   -0.03968    0.35476
 13 Ti    0.00000   -0.01002   -0.62703
 14 Ti    0.00000   -0.07002   -0.64778
 15 O     0.02985    0.01644    0.11103
 16 O    -0.02985    0.01644    0.11103
 17 O    -0.00000    0.05790    1.05180
 18 O    -0.00000    0.13744    0.84958
 19 Ti    0.00000   -0.09301   -0.69056
 20 Ti    0.00000   -1.27745   -1.72147
 21 O    -0.33883    0.14299    0.26615
 22 O     0.33883    0.14299    0.26615
 23 O    -0.00000    0.34092    0.18122
 24 O    -0.00000    0.00095    1.97536
 25 Ti    0.00000   -0.00016   -3.03639
 26 Ti    0.00000   -0.00002    3.27115
 27 O    -2.35649    0.00076   -1.02427
 28 O     2.35649    0.00076   -1.02427
 29 O    -0.00000    0.00556    0.72117
 30 O    -0.00000    0.00280   -1.92937
 31 Ti   -0.00000    0.00665    2.37989
 32 Ti    0.00000   -0.03621   -0.50560
 33 O    -0.73626    0.00683   -0.03884
 34 O     0.73626    0.00683   -0.03884
 35 O    -0.00000    0.02564   -1.15635
 36 O     0.00000   -0.01680    0.41680
 37 Ti   -0.00000    0.11572   -0.63683
 38 Ti   -0.00000    0.03773   -0.67759
 39 O     0.01789   -0.01115    0.10328
 40 O    -0.01789   -0.01115    0.10328
 41 O     0.00000   -0.03162    0.66670
 42 O     0.00000   -0.05746    0.92270
 43 Ti    0.00000   -0.34146   -0.89369
 44 Ti   -0.00000    0.34942   -1.12994
 45 O    -0.74020    1.30334    0.64018
 46 O     0.74020    1.30334    0.64018
 47 O     0.00000   -0.05336    0.48153
 48 O    -0.00000    0.00031    1.97842
 49 Ti    0.00000   -0.00204   -3.03931
 50 Ti   -0.00000    0.00175    3.27283
 51 O    -2.35649   -0.00049   -1.02417
 52 O     2.35649   -0.00049   -1.02417
 53 O    -0.00000    0.01419    0.73590
 54 O     0.00000   -0.00108   -1.93158
 55 Ti   -0.00000    0.00090    2.38252
 56 Ti    0.00000   -0.05336   -0.55184
 57 O    -0.73927    0.02431   -0.03031
 58 O     0.73927    0.02431   -0.03031
 59 O    -0.00000    0.04161   -1.19288
 60 O    -0.00000    0.06027    0.34136
 61 Ti    0.00000   -0.06206   -0.62103
 62 Ti   -0.00000    0.04114   -0.65484
 63 O     0.02438    0.00784    0.10450
 64 O    -0.02438    0.00784    0.10450
 65 O     0.00000   -0.03733    1.02401
 66 O     0.00000   -0.14311    0.83929
 67 Ti   -0.00000    0.52289   -0.79454
 68 Ti   -0.00000    1.10203   -1.14553
 69 O    -0.93639   -1.48298    0.71925
 70 O     0.93639   -1.48298    0.71925
 71 O     0.00000   -0.29981    0.03540
 72 O     0.00000   -1.00130    0.03313
 73 N    -0.00000    2.44501   -0.68051
 74 O     0.00000   -0.90952   -0.47735
 75 N     0.00000   -0.71026    0.45040

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ONO               
                 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    1.562199   25.687038    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.681209   25.284855    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.627456   24.010926    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.294042   24.176951    ( 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  12:42:06  -2.04   +inf  -620.662014    2      1      
iter:   2  12:43:46  -2.70  -2.76  -620.434641    4      1      
iter:   3  12:45:26  -3.22  -2.61  -620.508488    3      1      
iter:   4  12:47:05  -3.38  -3.02  -620.417728    3      1      
iter:   5  12:48:44  -3.84  -3.41  -620.435420    3      1      
iter:   6  12:50:23  -3.72  -3.46  -620.431627    3      1      
iter:   7  12:52:02  -3.98  -3.37  -620.428805    3      1      
iter:   8  12:53:40  -4.46  -3.67  -620.424335    2      1      
iter:   9  12:55:18  -4.79  -3.80  -620.417069    2      1      
iter:  10  12:56:56  -4.73  -4.10  -620.417873    3      1      
iter:  11  12:58:35  -5.38  -4.18  -620.417523    2      1      
iter:  12  13:00:13  -5.60  -4.28  -620.417331    2      1      
iter:  13  13:01:51  -5.51  -4.43  -620.417737    2      1      
iter:  14  13:03:31  -5.78  -4.64  -620.417508    2      1      
iter:  15  13:05:11  -5.87  -4.71  -620.418272    2      1      
iter:  16  13:06:50  -6.60  -4.88  -620.418162    2      1      
iter:  17  13:08:28  -6.77  -4.94  -620.417995    2      1      
iter:  18  13:10:03  -7.38  -4.97  -620.417991    1      1      
iter:  19  13:11:38  -6.91  -5.03  -620.418220    2      1      
iter:  20  13:13:12  -7.30  -5.24  -620.418033    2      1      
iter:  21  13:14:46  -7.54  -5.37  -620.418152    2      1      

Converged after 21 iterations.

Dipole moment: (-53.282435, -46.848183, 0.503837) |e|*Ang

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

Kinetic:       +657.165722
Potential:     -815.410419
External:        +0.000000
XC:            -494.211015
Entropy (-ST):   -0.354759
Local:          +32.214940
--------------------------
Free energy:   -620.595531
Extrapolated:  -620.418152

Fermi level: -6.27551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.46522    0.19324
  0   298     -6.34696    0.14920
  0   299     -6.19926    0.07069
  0   300     -5.35598    0.00002

  1   297     -6.52329    0.41003
  1   298     -6.40984    0.35245
  1   299     -6.19480    0.13711
  1   300     -5.32715    0.00003



Forces in eV/Ang:
  0 O    -0.00000    0.00030    1.97801
  1 Ti   -0.00000    0.00057   -3.04970
  2 Ti    0.00000   -0.00114    3.27378
  3 O    -2.35712   -0.00015   -1.02472
  4 O     2.35712   -0.00015   -1.02472
  5 O     0.00000   -0.00620    0.73196
  6 O    -0.00000    0.00428   -1.93319
  7 Ti    0.00000   -0.00280    2.36895
  8 Ti   -0.00000    0.09097   -0.48694
  9 O    -0.70024    0.00968   -0.06229
 10 O     0.70024    0.00968   -0.06229
 11 O    -0.00000    0.02184   -1.17057
 12 O     0.00000   -0.03931    0.35341
 13 Ti    0.00000   -0.01073   -0.62328
 14 Ti    0.00000   -0.06977   -0.64435
 15 O     0.02990    0.01657    0.11099
 16 O    -0.02990    0.01657    0.11099
 17 O    -0.00000    0.05789    1.05056
 18 O    -0.00000    0.13761    0.84877
 19 Ti    0.00000   -0.09367   -0.69076
 20 Ti    0.00000   -1.27729   -1.72796
 21 O    -0.33777    0.14423    0.26514
 22 O     0.33777    0.14423    0.26514
 23 O    -0.00000    0.34083    0.17928
 24 O    -0.00000    0.00094    1.97548
 25 Ti    0.00000   -0.00015   -3.03634
 26 Ti    0.00000   -0.00002    3.27126
 27 O    -2.35671    0.00075   -1.02430
 28 O     2.35671    0.00075   -1.02430
 29 O    -0.00000    0.00556    0.72037
 30 O    -0.00000    0.00281   -1.93018
 31 Ti   -0.00000    0.00666    2.38084
 32 Ti    0.00000   -0.03622   -0.50318
 33 O    -0.73630    0.00681   -0.03849
 34 O     0.73630    0.00681   -0.03849
 35 O    -0.00000    0.02562   -1.15682
 36 O     0.00000   -0.01702    0.41514
 37 Ti   -0.00000    0.11607   -0.63264
 38 Ti   -0.00000    0.03769   -0.67338
 39 O     0.01790   -0.01118    0.10340
 40 O    -0.01790   -0.01118    0.10340
 41 O     0.00000   -0.03201    0.66494
 42 O     0.00000   -0.05796    0.92146
 43 Ti    0.00000   -0.34336   -0.89731
 44 Ti   -0.00000    0.37532   -1.16147
 45 O    -0.73626    1.29642    0.64159
 46 O     0.73626    1.29642    0.64159
 47 O     0.00000   -0.05400    0.48369
 48 O    -0.00000    0.00033    1.97856
 49 Ti    0.00000   -0.00204   -3.03926
 50 Ti   -0.00000    0.00176    3.27296
 51 O    -2.35672   -0.00049   -1.02419
 52 O     2.35672   -0.00049   -1.02419
 53 O    -0.00000    0.01420    0.73520
 54 O     0.00000   -0.00107   -1.93242
 55 Ti   -0.00000    0.00090    2.38346
 56 Ti    0.00000   -0.05345   -0.54968
 57 O    -0.73931    0.02433   -0.02996
 58 O     0.73931    0.02433   -0.02996
 59 O    -0.00000    0.04160   -1.19327
 60 O    -0.00000    0.06005    0.34010
 61 Ti    0.00000   -0.06149   -0.61707
 62 Ti   -0.00000    0.04081   -0.65090
 63 O     0.02435    0.00782    0.10450
 64 O    -0.02435    0.00782    0.10450
 65 O     0.00000   -0.03726    1.02068
 66 O     0.00000   -0.14259    0.83787
 67 Ti   -0.00000    0.52495   -0.79597
 68 Ti   -0.00000    1.09309   -1.14086
 69 O    -0.93176   -1.47819    0.71075
 70 O     0.93176   -1.47819    0.71075
 71 O     0.00000   -0.29939    0.03400
 72 O     0.00000   -1.03341    0.04442
 73 N    -0.00000    2.50350   -0.75803
 74 O     0.00000   -0.76547   -0.41937
 75 N     0.00000   -0.76427    0.46201

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ONO               
                 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    1.595674   25.692286    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.713469   25.289668    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.655549   24.006763    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.325542   24.180083    ( 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  13:39:46  -2.04   +inf  -620.631682    3      1      
iter:   2  13:41:23  -2.72  -2.78  -620.433998    4      1      
iter:   3  13:43:01  -3.22  -2.61  -620.500443    3      1      
iter:   4  13:44:39  -3.37  -3.04  -620.419010    3      1      
iter:   5  13:46:16  -3.63  -3.45  -620.433702    3      1      
iter:   6  13:47:55  -3.87  -3.36  -620.424683    2      1      
iter:   7  13:49:32  -3.97  -3.41  -620.424251    3      1      
iter:   8  13:51:10  -4.49  -3.62  -620.416889    3      1      
iter:   9  13:52:48  -4.52  -3.83  -620.415932    3      1      
iter:  10  13:54:25  -4.97  -4.03  -620.415904    3      1      
iter:  11  13:56:03  -5.25  -4.20  -620.416346    3      1      
iter:  12  13:57:42  -5.64  -4.43  -620.416464    2      1      
iter:  13  13:59:19  -5.62  -4.50  -620.415284    2      1      
iter:  14  14:00:57  -6.26  -4.61  -620.416199    2      1      
iter:  15  14:02:35  -6.44  -4.81  -620.416192    2      1      
iter:  16  14:04:12  -6.58  -4.86  -620.416237    2      1      
iter:  17  14:05:51  -6.70  -5.01  -620.416188    2      1      
iter:  18  14:07:28  -6.89  -5.08  -620.416216    2      1      
iter:  19  14:09:07  -7.28  -5.18  -620.416163    2      1      
iter:  20  14:10:44  -7.75  -5.33  -620.416298    2      1      

Converged after 20 iterations.

Dipole moment: (-53.282377, -46.840784, 0.503713) |e|*Ang

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

Kinetic:       +657.402200
Potential:     -815.580080
External:        +0.000000
XC:            -494.272146
Entropy (-ST):   -0.355507
Local:          +32.211482
--------------------------
Free energy:   -620.594052
Extrapolated:  -620.416298

Fermi level: -6.27560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.46531    0.19323
  0   298     -6.34579    0.14858
  0   299     -6.19996    0.07098
  0   300     -5.34549    0.00002

  1   297     -6.52342    0.41004
  1   298     -6.40897    0.35175
  1   299     -6.19545    0.13765
  1   300     -5.31639    0.00003



Forces in eV/Ang:
  0 O    -0.00000    0.00029    1.97794
  1 Ti   -0.00000    0.00057   -3.04914
  2 Ti    0.00000   -0.00113    3.27401
  3 O    -2.35713   -0.00015   -1.02478
  4 O     2.35713   -0.00015   -1.02478
  5 O     0.00000   -0.00621    0.73135
  6 O    -0.00000    0.00426   -1.93355
  7 Ti    0.00000   -0.00279    2.36952
  8 Ti   -0.00000    0.09103   -0.48411
  9 O    -0.69973    0.00967   -0.06249
 10 O     0.69973    0.00967   -0.06249
 11 O    -0.00000    0.02180   -1.17181
 12 O     0.00000   -0.03886    0.34989
 13 Ti    0.00000   -0.01145   -0.61805
 14 Ti    0.00000   -0.06968   -0.63888
 15 O     0.02999    0.01676    0.10967
 16 O    -0.02999    0.01676    0.10967
 17 O    -0.00000    0.05799    1.04517
 18 O    -0.00000    0.13761    0.84383
 19 Ti    0.00000   -0.09467   -0.68776
 20 Ti    0.00000   -1.27633   -1.72808
 21 O    -0.33687    0.14574    0.26462
 22 O     0.33687    0.14574    0.26462
 23 O    -0.00000    0.34071    0.17866
 24 O    -0.00000    0.00094    1.97541
 25 Ti    0.00000   -0.00014   -3.03576
 26 Ti    0.00000   -0.00002    3.27150
 27 O    -2.35672    0.00075   -1.02436
 28 O     2.35672    0.00075   -1.02436
 29 O    -0.00000    0.00557    0.71970
 30 O    -0.00000    0.00281   -1.93056
 31 Ti   -0.00000    0.00672    2.38145
 32 Ti    0.00000   -0.03622   -0.50018
 33 O    -0.73579    0.00679   -0.03869
 34 O     0.73579    0.00679   -0.03869
 35 O    -0.00000    0.02561   -1.15813
 36 O     0.00000   -0.01725    0.41139
 37 Ti   -0.00000    0.11557   -0.62769
 38 Ti   -0.00000    0.03766   -0.66725
 39 O     0.01796   -0.01120    0.10223
 40 O    -0.01796   -0.01120    0.10223
 41 O     0.00000   -0.03230    0.66135
 42 O     0.00000   -0.05847    0.91618
 43 Ti    0.00000   -0.34491   -0.89672
 44 Ti   -0.00000    0.39791   -1.17879
 45 O    -0.73303    1.28873    0.64417
 46 O     0.73303    1.28873    0.64417
 47 O     0.00000   -0.05547    0.48580
 48 O    -0.00000    0.00033    1.97849
 49 Ti    0.00000   -0.00205   -3.03869
 50 Ti   -0.00000    0.00175    3.27318
 51 O    -2.35673   -0.00048   -1.02425
 52 O     2.35673   -0.00048   -1.02425
 53 O    -0.00000    0.01421    0.73461
 54 O     0.00000   -0.00105   -1.93277
 55 Ti   -0.00000    0.00083    2.38406
 56 Ti    0.00000   -0.05349   -0.54693
 57 O    -0.73880    0.02437   -0.03016
 58 O     0.73880    0.02437   -0.03016
 59 O    -0.00000    0.04159   -1.19450
 60 O    -0.00000    0.05979    0.33667
 61 Ti    0.00000   -0.06026   -0.61213
 62 Ti   -0.00000    0.04054   -0.64493
 63 O     0.02440    0.00776    0.10319
 64 O    -0.02440    0.00776    0.10319
 65 O     0.00000   -0.03728    1.01349
 66 O     0.00000   -0.14176    0.83238
 67 Ti   -0.00000    0.52692   -0.79496
 68 Ti   -0.00000    1.08375   -1.13325
 69 O    -0.92611   -1.47226    0.69975
 70 O     0.92611   -1.47226    0.69975
 71 O     0.00000   -0.29805    0.03337
 72 O     0.00000   -1.15300    0.08952
 73 N    -0.00000    2.67804   -0.79487
 74 O     0.00000   -0.72404   -0.43070
 75 N     0.00000   -0.89701    0.42509

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ONO               
                 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    1.630608   25.699000    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.744564   25.289244    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.684316   23.999287    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.356603   24.179775    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:32:45  -2.02   +inf  -620.672735    2      1      
iter:   2  14:34:22  -2.67  -2.75  -620.431667    4      1      
iter:   3  14:36:00  -3.17  -2.61  -620.511279    3      1      
iter:   4  14:37:38  -3.31  -3.00  -620.413048    3      1      
iter:   5  14:39:17  -3.87  -3.38  -620.426158    3      1      
iter:   6  14:40:54  -3.69  -3.54  -620.424380    3      1      
iter:   7  14:42:33  -3.90  -3.39  -620.424002    3      1      
iter:   8  14:44:10  -4.38  -3.64  -620.419531    2      1      
iter:   9  14:45:48  -4.82  -3.79  -620.412233    2      1      
iter:  10  14:47:26  -4.79  -4.11  -620.412669    3      1      
iter:  11  14:49:04  -5.45  -4.20  -620.412379    2      1      
iter:  12  14:50:42  -5.62  -4.32  -620.412513    2      1      
iter:  13  14:52:21  -5.49  -4.49  -620.412801    2      1      
iter:  14  14:53:58  -5.72  -4.66  -620.412979    2      1      
iter:  15  14:55:36  -6.11  -4.88  -620.413187    2      1      
iter:  16  14:57:15  -6.86  -4.92  -620.412966    2      1      
iter:  17  14:58:53  -7.18  -4.94  -620.413180    2      1      
iter:  18  15:00:31  -7.03  -5.10  -620.413071    2      1      
iter:  19  15:02:07  -6.99  -5.16  -620.413210    2      1      
iter:  20  15:03:41  -7.72  -5.30  -620.413198    2      1      

Converged after 20 iterations.

Dipole moment: (-53.282312, -46.837600, 0.511876) |e|*Ang

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

Kinetic:       +657.675856
Potential:     -815.766107
External:        +0.000000
XC:            -494.350587
Entropy (-ST):   -0.356130
Local:          +32.205704
--------------------------
Free energy:   -620.591263
Extrapolated:  -620.413198

Fermi level: -6.26807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.45774    0.19322
  0   298     -6.33728    0.14810
  0   299     -6.19297    0.07125
  0   300     -5.32800    0.00002

  1   297     -6.51589    0.41004
  1   298     -6.40067    0.35119
  1   299     -6.18843    0.13813
  1   300     -5.29858    0.00003



Forces in eV/Ang:
  0 O    -0.00000    0.00029    1.97762
  1 Ti   -0.00000    0.00059   -3.04859
  2 Ti    0.00000   -0.00113    3.27462
  3 O    -2.35689   -0.00015   -1.02481
  4 O     2.35689   -0.00015   -1.02481
  5 O     0.00000   -0.00622    0.73066
  6 O    -0.00000    0.00425   -1.93422
  7 Ti    0.00000   -0.00279    2.36970
  8 Ti   -0.00000    0.09107   -0.48197
  9 O    -0.69942    0.00966   -0.06286
 10 O     0.69942    0.00966   -0.06286
 11 O    -0.00000    0.02177   -1.17279
 12 O     0.00000   -0.03863    0.34726
 13 Ti    0.00000   -0.01220   -0.61409
 14 Ti    0.00000   -0.06956   -0.63523
 15 O     0.03001    0.01693    0.10891
 16 O    -0.03001    0.01693    0.10891
 17 O    -0.00000    0.05775    1.04136
 18 O    -0.00000    0.13753    0.84135
 19 Ti    0.00000   -0.09637   -0.68728
 20 Ti    0.00000   -1.27398   -1.73075
 21 O    -0.33549    0.14738    0.26522
 22 O     0.33549    0.14738    0.26522
 23 O    -0.00000    0.34045    0.18084
 24 O    -0.00000    0.00095    1.97509
 25 Ti    0.00000   -0.00013   -3.03518
 26 Ti    0.00000   -0.00002    3.27212
 27 O    -2.35649    0.00075   -1.02439
 28 O     2.35649    0.00075   -1.02439
 29 O    -0.00000    0.00558    0.71895
 30 O    -0.00000    0.00282   -1.93122
 31 Ti   -0.00000    0.00677    2.38167
 32 Ti    0.00000   -0.03622   -0.49783
 33 O    -0.73548    0.00676   -0.03908
 34 O     0.73548    0.00676   -0.03908
 35 O    -0.00000    0.02559   -1.15922
 36 O     0.00000   -0.01748    0.40840
 37 Ti   -0.00000    0.11575   -0.62357
 38 Ti   -0.00000    0.03773   -0.66284
 39 O     0.01788   -0.01131    0.10159
 40 O    -0.01788   -0.01131    0.10159
 41 O     0.00000   -0.03265    0.65775
 42 O     0.00000   -0.05896    0.91316
 43 Ti    0.00000   -0.34608   -0.89922
 44 Ti   -0.00000    0.41855   -1.21936
 45 O    -0.72810    1.27967    0.64606
 46 O     0.72810    1.27967    0.64606
 47 O     0.00000   -0.05729    0.49017
 48 O    -0.00000    0.00033    1.97818
 49 Ti    0.00000   -0.00208   -3.03811
 50 Ti   -0.00000    0.00175    3.27380
 51 O    -2.35649   -0.00048   -1.02429
 52 O     2.35649   -0.00048   -1.02429
 53 O    -0.00000    0.01422    0.73392
 54 O     0.00000   -0.00104   -1.93343
 55 Ti   -0.00000    0.00078    2.38427
 56 Ti    0.00000   -0.05352   -0.54485
 57 O    -0.73849    0.02440   -0.03054
 58 O     0.73849    0.02440   -0.03054
 59 O    -0.00000    0.04160   -1.19548
 60 O    -0.00000    0.05969    0.33414
 61 Ti    0.00000   -0.05956   -0.60799
 62 Ti   -0.00000    0.04022   -0.64066
 63 O     0.02430    0.00777    0.10243
 64 O    -0.02430    0.00777    0.10243
 65 O     0.00000   -0.03705    1.00799
 66 O     0.00000   -0.14092    0.82931
 67 Ti   -0.00000    0.52926   -0.79661
 68 Ti   -0.00000    1.07268   -1.12745
 69 O    -0.91923   -1.46501    0.68892
 70 O     0.91923   -1.46501    0.68892
 71 O     0.00000   -0.29609    0.03435
 72 O     0.00000   -1.22875    0.09094
 73 N    -0.00000    2.86749   -0.79551
 74 O     0.00000   -0.71548   -0.31314
 75 N     0.00000   -1.01719    0.46927

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ONO               
                 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    1.663275   25.707188    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.775146   25.291325    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.711640   23.994213    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.386858   24.182073    ( 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  15:39:49  -2.05   +inf  -620.601521    3      1      
iter:   2  15:41:26  -2.72  -2.81  -620.420961    4      1      
iter:   3  15:43:03  -3.22  -2.62  -620.483305    3      1      
iter:   4  15:44:42  -3.42  -3.07  -620.412211    3      1      
iter:   5  15:46:20  -3.61  -3.48  -620.424277    3      1      
iter:   6  15:47:58  -3.97  -3.35  -620.414764    3      1      
iter:   7  15:49:36  -3.98  -3.44  -620.414311    3      1      
iter:   8  15:51:14  -4.27  -3.60  -620.404241    3      1      
iter:   9  15:52:52  -4.65  -3.93  -620.408563    2      1      
iter:  10  15:54:30  -5.15  -4.12  -620.407279    3      1      
iter:  11  15:56:08  -5.32  -4.19  -620.408532    3      1      
iter:  12  15:57:46  -5.49  -4.40  -620.408297    2      1      
iter:  13  15:59:25  -5.82  -4.49  -620.408295    2      1      
iter:  14  16:01:03  -6.16  -4.71  -620.407844    2      1      
iter:  15  16:02:41  -6.58  -4.76  -620.408117    2      1      
iter:  16  16:04:18  -6.49  -4.90  -620.408229    2      1      
iter:  17  16:05:56  -6.71  -5.00  -620.408124    2      1      
iter:  18  16:07:34  -7.15  -5.07  -620.408161    2      1      
iter:  19  16:09:10  -7.41  -5.05  -620.408172    2      1      

Converged after 19 iterations.

Dipole moment: (-53.282263, -46.833051, 0.515802) |e|*Ang

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

Kinetic:       +657.790042
Potential:     -815.829741
External:        +0.000000
XC:            -494.394899
Entropy (-ST):   -0.356568
Local:          +32.204709
--------------------------
Free energy:   -620.586456
Extrapolated:  -620.408172

Fermi level: -6.26442

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.45408    0.19322
  0   298     -6.33286    0.14771
  0   299     -6.18974    0.07145
  0   300     -5.31669    0.00002

  1   297     -6.51231    0.41006
  1   298     -6.39642    0.35074
  1   299     -6.18517    0.13850
  1   300     -5.28701    0.00003



Forces in eV/Ang:
  0 O    -0.00000    0.00030    1.97826
  1 Ti   -0.00000    0.00059   -3.04733
  2 Ti    0.00000   -0.00112    3.27530
  3 O    -2.35686   -0.00015   -1.02479
  4 O     2.35686   -0.00015   -1.02479
  5 O     0.00000   -0.00621    0.72995
  6 O    -0.00000    0.00424   -1.93416
  7 Ti    0.00000   -0.00275    2.36867
  8 Ti   -0.00000    0.09108   -0.48142
  9 O    -0.69909    0.00965   -0.06343
 10 O     0.69909    0.00965   -0.06343
 11 O    -0.00000    0.02174   -1.17354
 12 O     0.00000   -0.03839    0.34463
 13 Ti    0.00000   -0.01287   -0.61059
 14 Ti    0.00000   -0.06969   -0.63204
 15 O     0.03012    0.01709    0.10782
 16 O    -0.03012    0.01709    0.10782
 17 O    -0.00000    0.05755    1.03690
 18 O    -0.00000    0.13749    0.83820
 19 Ti    0.00000   -0.09822   -0.68588
 20 Ti    0.00000   -1.27420   -1.73116
 21 O    -0.33456    0.14899    0.26565
 22 O     0.33456    0.14899    0.26565
 23 O    -0.00000    0.34081    0.18180
 24 O    -0.00000    0.00094    1.97574
 25 Ti    0.00000   -0.00010   -3.03389
 26 Ti    0.00000   -0.00002    3.27283
 27 O    -2.35645    0.00074   -1.02437
 28 O     2.35645    0.00074   -1.02437
 29 O    -0.00000    0.00558    0.71823
 30 O    -0.00000    0.00282   -1.93119
 31 Ti   -0.00000    0.00684    2.38064
 32 Ti    0.00000   -0.03623   -0.49725
 33 O    -0.73512    0.00676   -0.03970
 34 O     0.73512    0.00676   -0.03970
 35 O    -0.00000    0.02558   -1.16007
 36 O     0.00000   -0.01768    0.40558
 37 Ti   -0.00000    0.11506   -0.62079
 38 Ti   -0.00000    0.03787   -0.65917
 39 O     0.01792   -0.01138    0.10048
 40 O    -0.01792   -0.01138    0.10048
 41 O     0.00000   -0.03277    0.65492
 42 O     0.00000   -0.05939    0.90968
 43 Ti    0.00000   -0.34792   -0.90001
 44 Ti   -0.00000    0.43595   -1.24389
 45 O    -0.72514    1.27235    0.65019
 46 O     0.72514    1.27235    0.65019
 47 O     0.00000   -0.05924    0.49471
 48 O    -0.00000    0.00033    1.97884
 49 Ti    0.00000   -0.00211   -3.03683
 50 Ti   -0.00000    0.00174    3.27448
 51 O    -2.35646   -0.00048   -1.02426
 52 O     2.35646   -0.00048   -1.02426
 53 O    -0.00000    0.01422    0.73323
 54 O     0.00000   -0.00104   -1.93338
 55 Ti   -0.00000    0.00066    2.38324
 56 Ti    0.00000   -0.05352   -0.54436
 57 O    -0.73813    0.02442   -0.03117
 58 O     0.73813    0.02442   -0.03117
 59 O    -0.00000    0.04161   -1.19624
 60 O    -0.00000    0.05960    0.33158
 61 Ti    0.00000   -0.05815   -0.60494
 62 Ti   -0.00000    0.04003   -0.63681
 63 O     0.02430    0.00776    0.10126
 64 O    -0.02430    0.00776    0.10126
 65 O     0.00000   -0.03696    1.00212
 66 O     0.00000   -0.14019    0.82588
 67 Ti   -0.00000    0.53249   -0.79774
 68 Ti   -0.00000    1.06451   -1.12209
 69 O    -0.91247   -1.45907    0.67744
 70 O     0.91247   -1.45907    0.67744
 71 O     0.00000   -0.29465    0.03470
 72 O     0.00000   -1.29928    0.02350
 73 N    -0.00000    2.86070   -0.83826
 74 O     0.00000   -0.65093   -0.22770
 75 N     0.00000   -1.13252    0.41354

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ONO               
                 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    1.697871   25.717855    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.803281   25.281509    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.739891   23.984497    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.414417   24.175525    ( 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  16:49:49  -2.00   +inf  -620.634104    3      1      
iter:   2  16:51:27  -2.63  -2.77  -620.418731    4      1      
iter:   3  16:53:05  -3.10  -2.61  -620.490530    3      1      
iter:   4  16:54:42  -3.26  -3.03  -620.402801    3      1      
iter:   5  16:56:21  -3.63  -3.41  -620.420051    3      1      
iter:   6  16:57:58  -3.73  -3.41  -620.410459    3      1      
iter:   7  16:59:36  -3.90  -3.41  -620.410885    3      1      
iter:   8  17:01:15  -4.40  -3.65  -620.406228    2      1      
iter:   9  17:02:53  -4.66  -3.78  -620.400420    3      1      
iter:  10  17:04:30  -4.71  -4.02  -620.400656    3      1      
iter:  11  17:06:08  -5.18  -4.10  -620.399966    2      1      
iter:  12  17:07:46  -5.47  -4.22  -620.400084    3      1      
iter:  13  17:09:24  -5.28  -4.40  -620.402404    2      1      
iter:  14  17:11:02  -6.04  -4.52  -620.400891    2      1      
iter:  15  17:12:40  -6.13  -4.68  -620.401427    2      1      
iter:  16  17:14:18  -6.58  -4.80  -620.401439    2      1      
iter:  17  17:15:58  -7.11  -4.92  -620.401354    2      1      
iter:  18  17:17:36  -7.61  -5.01  -620.401345    2      1      

Converged after 18 iterations.

Dipole moment: (-53.282172, -46.833944, 0.526868) |e|*Ang

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

Kinetic:       +657.847519
Potential:     -815.841875
External:        +0.000000
XC:            -494.436075
Entropy (-ST):   -0.357378
Local:          +32.207776
--------------------------
Free energy:   -620.580034
Extrapolated:  -620.401345

Fermi level: -6.25429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.44376    0.19318
  0   298     -6.32181    0.14726
  0   299     -6.18034    0.07180
  0   300     -5.29544    0.00002

  1   297     -6.50194    0.40999
  1   298     -6.38555    0.35020
  1   299     -6.17580    0.13922
  1   300     -5.26539    0.00002



Forces in eV/Ang:
  0 O    -0.00000    0.00028    1.97614
  1 Ti   -0.00000    0.00060   -3.04868
  2 Ti    0.00000   -0.00112    3.27516
  3 O    -2.35701   -0.00015   -1.02507
  4 O     2.35701   -0.00015   -1.02507
  5 O     0.00000   -0.00622    0.72985
  6 O    -0.00000    0.00424   -1.93413
  7 Ti    0.00000   -0.00275    2.36968
  8 Ti   -0.00000    0.09111   -0.47800
  9 O    -0.69833    0.00964   -0.06349
 10 O     0.69833    0.00964   -0.06349
 11 O    -0.00000    0.02171   -1.17416
 12 O     0.00000   -0.03823    0.34165
 13 Ti    0.00000   -0.01354   -0.60772
 14 Ti    0.00000   -0.06915   -0.63077
 15 O     0.03006    0.01727    0.10655
 16 O    -0.03006    0.01727    0.10655
 17 O    -0.00000    0.05695    1.03196
 18 O    -0.00000    0.13724    0.83606
 19 Ti    0.00000   -0.09977   -0.68522
 20 Ti    0.00000   -1.26945   -1.73319
 21 O    -0.33304    0.15125    0.26842
 22 O     0.33304    0.15125    0.26842
 23 O    -0.00000    0.34048    0.18772
 24 O    -0.00000    0.00095    1.97360
 25 Ti    0.00000   -0.00009   -3.03523
 26 Ti    0.00000   -0.00002    3.27268
 27 O    -2.35661    0.00074   -1.02465
 28 O     2.35661    0.00074   -1.02465
 29 O    -0.00000    0.00559    0.71803
 30 O    -0.00000    0.00281   -1.93118
 31 Ti   -0.00000    0.00683    2.38170
 32 Ti    0.00000   -0.03623   -0.49351
 33 O    -0.73436    0.00673   -0.03978
 34 O     0.73436    0.00673   -0.03978
 35 O    -0.00000    0.02557   -1.16081
 36 O     0.00000   -0.01791    0.40207
 37 Ti   -0.00000    0.11565   -0.61753
 38 Ti   -0.00000    0.03782   -0.65693
 39 O     0.01753   -0.01156    0.09924
 40 O    -0.01753   -0.01156    0.09924
 41 O     0.00000   -0.03305    0.65016
 42 O     0.00000   -0.05976    0.90676
 43 Ti    0.00000   -0.34905   -0.90322
 44 Ti   -0.00000    0.44825   -1.29933
 45 O    -0.71807    1.26054    0.65068
 46 O     0.71807    1.26054    0.65068
 47 O     0.00000   -0.06248    0.50123
 48 O    -0.00000    0.00034    1.97670
 49 Ti    0.00000   -0.00213   -3.03819
 50 Ti   -0.00000    0.00175    3.27433
 51 O    -2.35661   -0.00048   -1.02454
 52 O     2.35661   -0.00048   -1.02454
 53 O    -0.00000    0.01423    0.73315
 54 O     0.00000   -0.00103   -1.93334
 55 Ti   -0.00000    0.00068    2.38431
 56 Ti    0.00000   -0.05354   -0.54099
 57 O    -0.73737    0.02446   -0.03125
 58 O     0.73737    0.02446   -0.03125
 59 O    -0.00000    0.04160   -1.19683
 60 O    -0.00000    0.05954    0.32867
 61 Ti    0.00000   -0.05790   -0.60175
 62 Ti   -0.00000    0.03940   -0.63512
 63 O     0.02394    0.00784    0.09988
 64 O    -0.02394    0.00784    0.09988
 65 O     0.00000   -0.03651    0.99618
 66 O     0.00000   -0.13924    0.82286
 67 Ti   -0.00000    0.53477   -0.80108
 68 Ti   -0.00000    1.05263   -1.11738
 69 O    -0.90314   -1.44929    0.66445
 70 O     0.90314   -1.44929    0.66445
 71 O     0.00000   -0.29120    0.03709
 72 O     0.00000   -1.08550   -0.07126
 73 N    -0.00000    2.77692   -0.76376
 74 O     0.00000   -0.74361   -0.13469
 75 N     0.00000   -1.21087    0.43415

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   ONO               
                 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    1.733489   25.730596    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.827869   25.265433    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.764186   23.973066    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.438487   24.164992    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:41:49  -2.00   +inf  -620.721779    2      1      
iter:   2  17:43:27  -2.56  -2.71  -620.391122    4      1      
iter:   3  17:45:05  -3.04  -2.67  -620.502346    3      1      
iter:   4  17:46:42  -3.16  -2.97  -620.383072    3      1      
iter:   5  17:48:21  -3.73  -3.29  -620.394091    3      1      
iter:   6  17:49:59  -3.61  -3.51  -620.412277    3      1      
iter:   7  17:51:37  -3.78  -3.36  -620.398766    3      1      
iter:   8  17:53:15  -4.15  -3.61  -620.397316    3      1      
iter:   9  17:54:53  -4.52  -3.77  -620.391840    2      1      
iter:  10  17:56:31  -4.89  -3.92  -620.390357    3      1      
iter:  11  17:58:09  -5.27  -4.10  -620.391330    2      1      
iter:  12  17:59:47  -5.27  -4.18  -620.390851    3      1      
iter:  13  18:01:25  -5.55  -4.29  -620.391212    2      1      
iter:  14  18:03:03  -5.73  -4.62  -620.390735    2      1      
iter:  15  18:04:41  -6.03  -4.72  -620.390847    2      1      
iter:  16  18:06:19  -6.44  -4.78  -620.390841    2      1      
iter:  17  18:07:57  -6.71  -4.92  -620.391076    2      1      
iter:  18  18:09:35  -7.04  -4.97  -620.390940    2      1      
iter:  19  18:11:13  -7.40  -5.04  -620.391015    2      1      

Converged after 19 iterations.

Dipole moment: (-53.282160, -46.839082, 0.548408) |e|*Ang

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

Kinetic:       +658.201720
Potential:     -816.075402
External:        +0.000000
XC:            -494.552426
Entropy (-ST):   -0.356770
Local:          +32.213478
--------------------------
Free energy:   -620.569400
Extrapolated:  -620.391015

Fermi level: -6.23411

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.42392    0.19326
  0   298     -6.30180    0.14734
  0   299     -6.15995    0.07170
  0   300     -5.26935    0.00001

  1   297     -6.48215    0.41012
  1   298     -6.36555    0.35034
  1   299     -6.15545    0.13907
  1   300     -5.23893    0.00002


