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

User:   hao@node430.cluster
Date:   Thu May  6 10:31:20 2021
Arch:   x86_64
Pid:    32244
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: 137.07 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               
                  N               
            O   O                 
                N                 
          OTi   O   TiO           
            O                     
        OTi   O   TiO             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   O                 
        Ti  O    Ti   O           
          O    Ti   Oi            
           Ti   O     O           
        O   O     TiO             
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
           O   Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.453041   16.697787    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.040453   17.888848    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.451701   18.131942    ( 0.0000,  0.0000,  0.0000)
  15 O      1.306068   -0.025991   17.990672    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251282   -0.025991   17.990672    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.432704   19.313598    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.458177   20.006977    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.141042   21.546999    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.428345   21.135166    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510190   -0.063331   21.500120    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047159   -0.063331   21.500120    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.399720   22.631138    ( 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    4.438257   16.696231    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.942166   17.886493    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.439675   18.133010    ( 0.0000,  0.0000,  0.0000)
  39 O      1.305640    2.954759   17.993868    ( 0.0000,  0.0000,  0.0000)
  40 O      5.251710    2.954759   17.993868    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.433063   19.311822    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.451092   20.012578    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.841720   21.533645    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.414235   21.134674    ( 0.0000,  0.0000,  0.0000)
  45 O      4.509342    2.920188   21.488493    ( 0.0000,  0.0000,  0.0000)
  46 O      2.048008    2.920188   21.488493    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.370411   22.638414    ( 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    7.422230   16.702300    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.925301   17.884898    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419895   18.137758    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304302    5.940867   17.994093    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253047    5.940867   17.994093    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.399562   19.319902    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.426459   20.009283    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.821170   21.556161    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.396030   21.139476    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507088    5.904829   21.507871    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050261    5.904829   21.507871    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.360494   22.639892    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.893171   26.178782    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.419592   25.150670    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.209595   26.089311    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.627828   25.089744    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:34:47  +0.73   +inf  -739.911171    5      1      
iter:   2  10:37:16  -0.12  -0.89  -699.986589    3      1      
iter:   3  10:39:47  +0.38  -0.94  -622.157369    34     1      
iter:   4  10:42:18  +0.60  -1.17  -618.518845    4      1      
iter:   5  10:44:48  +0.07  -1.34  -621.060050    5      1      
iter:   6  10:47:19  +0.01  -1.37  -652.161055    33     1      
iter:   7  10:49:50  -0.14  -1.15  -624.788684    36     1      
iter:   8  10:52:20  -0.43  -1.38  -620.920599    31     1      
iter:   9  10:54:51  -0.47  -1.42  -622.143249    34     1      
iter:  10  10:57:21  -0.98  -1.49  -622.178439    4      1      
iter:  11  10:59:52  -1.04  -1.59  -626.467461    35     1      
iter:  12  11:02:22  -1.43  -1.75  -623.364510    29     1      
iter:  13  11:04:53  -1.57  -1.94  -623.134695    3      1      
iter:  14  11:07:24  -1.57  -2.04  -622.744311    3      1      
iter:  15  11:09:53  -1.51  -2.16  -622.284732    34     1      
iter:  16  11:12:24  -1.67  -2.30  -622.272423    3      1      
iter:  17  11:14:54  -2.17  -2.24  -622.270112    3      1      
iter:  18  11:17:24  -2.46  -2.27  -622.298220    3      1      
iter:  19  11:19:54  -2.11  -2.29  -622.341973    33     1      
iter:  20  11:22:23  -2.66  -2.37  -622.350015    3      1      
iter:  21  11:24:53  -2.97  -2.43  -622.295463    4      1      
iter:  22  11:27:23  -2.50  -2.54  -622.244711    3      1      
iter:  23  11:29:54  -2.98  -2.72  -622.222271    4      1      
iter:  24  11:32:24  -3.36  -2.72  -622.220287    3      1      
iter:  25  11:34:54  -3.02  -2.74  -622.219567    3      1      
iter:  26  11:37:25  -3.31  -3.10  -622.201125    4      1      
iter:  27  11:39:56  -3.83  -3.12  -622.218613    3      1      
iter:  28  11:42:25  -3.72  -3.14  -622.214547    3      1      
iter:  29  11:44:54  -3.67  -3.18  -622.214188    3      1      
iter:  30  11:47:24  -4.10  -3.44  -622.212910    3      1      
iter:  31  11:49:55  -4.22  -3.48  -622.212304    3      1      
iter:  32  11:52:25  -4.24  -3.53  -622.213487    3      1      
iter:  33  11:54:54  -4.70  -3.68  -622.212877    2      1      
iter:  34  11:57:24  -4.33  -3.84  -622.212045    2      1      
iter:  35  11:59:54  -4.77  -3.86  -622.212499    3      1      
iter:  36  12:02:22  -5.37  -4.03  -622.212323    2      1      
iter:  37  12:04:51  -5.46  -4.10  -622.212478    2      1      
iter:  38  12:07:21  -5.67  -4.28  -622.212628    2      1      
iter:  39  12:09:50  -5.98  -4.39  -622.212633    2      1      
iter:  40  12:12:19  -6.13  -4.47  -622.212565    2      1      
iter:  41  12:14:49  -6.35  -4.50  -622.212562    2      1      
iter:  42  12:17:18  -6.44  -4.55  -622.212519    2      1      
iter:  43  12:19:48  -6.48  -4.67  -622.212566    2      1      
iter:  44  12:22:19  -6.71  -5.06  -622.212554    2      1      
iter:  45  12:24:48  -6.78  -5.16  -622.212524    2      1      
iter:  46  12:27:18  -6.87  -5.31  -622.212524    2      1      
iter:  47  12:29:48  -6.88  -5.45  -622.212527    2      1      
iter:  48  12:32:18  -6.90  -5.58  -622.212534    1      1      
iter:  49  12:34:48  -6.94  -5.61  -622.212535    2      1      
iter:  50  12:37:18  -6.96  -5.65  -622.212538    2      1      
iter:  51  12:39:49  -6.78  -5.88  -622.212541    2      1      
iter:  52  12:42:19  -6.80  -5.99  -622.212538    2      1      
iter:  53  12:44:50  -6.66  -6.03  -622.212534    1      1      
iter:  54  12:47:20  -6.63  -6.09  -622.212532    2      1      
iter:  55  12:49:51  -6.54  -6.20  -622.212528    2      1      
iter:  56  12:52:23  -6.43  -6.28  -622.212526    2      1      
iter:  57  12:54:53  -6.42  -6.30  -622.212522    1      1      
iter:  58  12:57:24  -6.41  -6.15  -622.212517    1      1      
iter:  59  12:59:54  -6.33  -6.42  -622.212514    1      1      
iter:  60  13:02:24  -6.32  -6.35  -622.212510    1      1      
iter:  61  13:04:54  -6.29  -6.37  -622.212506    1      1      
iter:  62  13:07:22  -6.24  -6.36  -622.212499    1      1      
iter:  63  13:09:52  -6.19  -6.37  -622.212494    1      1      
iter:  64  13:12:23  -6.17  -6.35  -622.212489    2      1      
iter:  65  13:14:53  -6.29  -6.39  -622.212485    1      1      
iter:  66  13:17:24  -6.28  -6.38  -622.212479    1      1      
iter:  67  13:19:56  -6.29  -6.32  -622.212476    2      1      
iter:  68  13:22:27  -6.26  -6.31  -622.212472    2      1      
iter:  69  13:24:58  -6.27  -6.30  -622.212467    2      1      
iter:  70  13:27:28  -6.24  -6.26  -622.212463    2      1      
iter:  71  13:29:57  -6.33  -6.27  -622.212459    2      1      
iter:  72  13:32:28  -6.30  -6.25  -622.212455    2      1      
iter:  73  13:34:58  -6.37  -6.25  -622.212452    1      1      
iter:  74  13:37:28  -6.45  -6.18  -622.212447    2      1      
iter:  75  13:39:59  -6.42  -6.15  -622.212442    1      1      
iter:  76  13:42:30  -6.48  -6.11  -622.212440    2      1      
iter:  77  13:45:00  -6.56  -6.11  -622.212437    2      1      
iter:  78  13:47:30  -6.60  -6.16  -622.212435    2      1      
iter:  79  13:50:02  -6.60  -6.13  -622.212434    1      1      
iter:  80  13:52:33  -6.64  -6.15  -622.212431    2      1      
iter:  81  13:55:03  -6.63  -6.12  -622.212429    2      1      
iter:  82  13:57:33  -6.77  -6.17  -622.212432    2      1      
iter:  83  14:00:04  -6.84  -6.50  -622.212430    2      1      
iter:  84  14:02:34  -6.83  -6.53  -622.212429    1      1      
iter:  85  14:05:04  -6.93  -6.62  -622.212428    1      1      
iter:  86  14:07:34  -6.96  -6.79  -622.212427    1      1      
iter:  87  14:10:04  -6.97  -6.88  -622.212426    1      1      
iter:  88  14:12:35  -7.06  -6.97  -622.212426    1      1      
iter:  89  14:15:05  -7.15  -7.14  -622.212425    1      1      
iter:  90  14:17:28  -7.15  -7.24  -622.212425    1      1      
iter:  91  14:19:51  -7.24  -7.42  -622.212424    1      1      
iter:  92  14:22:16  -7.28  -7.53  -622.212424    1      1      
iter:  93  14:24:39  -7.30  -7.62  -622.212423    1      1      
iter:  94  14:27:02  -7.41  -7.73  -622.212423    1      1      

Converged after 94 iterations.

Dipole moment: (-53.310137, -17.352583, 0.799009) |e|*Ang

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

Kinetic:       +665.130139
Potential:     -826.198991
External:        +0.000000
XC:            -493.196452
Entropy (-ST):   -0.290786
Local:          +32.198274
--------------------------
Free energy:   -622.357816
Extrapolated:  -622.212423

Fermi level: -5.18864

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.19936    0.22221
  0   298     -5.27629    0.15691
  0   299     -5.07204    0.05279
  0   300     -4.97973    0.02448

  1   297     -6.22643    0.44443
  1   298     -5.27207    0.30989
  1   299     -5.07159    0.10522
  1   300     -4.76871    0.00657



Forces in eV/Ang:
  0 O     0.00000   -0.00155    2.33634
  1 Ti   -0.00000    0.00422   -3.84493
  2 Ti    0.00000   -0.00001    2.86192
  3 O    -2.44937   -0.00009   -0.90850
  4 O     2.44937   -0.00009   -0.90850
  5 O     0.00000   -0.00743    1.65105
  6 O    -0.00000    0.00025   -1.36582
  7 Ti    0.00000   -0.01972    1.87272
  8 Ti    0.00000   -0.01107   -1.63401
  9 O    -0.97644   -0.02832    0.27374
 10 O     0.97644   -0.02832    0.27374
 11 O     0.00000   -0.03724   -0.76615
 12 O    -0.00000    0.05410    0.00619
 13 Ti   -0.00000    0.01518    0.00953
 14 Ti   -0.00000    0.04249   -0.00582
 15 O    -0.04472   -0.03985    0.03129
 16 O     0.04472   -0.03985    0.03129
 17 O    -0.00000    0.07454   -0.01357
 18 O    -0.00000    0.06963    0.04816
 19 Ti   -0.00000    0.01956   -0.04877
 20 Ti   -0.00000    0.04372    0.00525
 21 O    -0.07191   -0.04974    0.03729
 22 O     0.07191   -0.04974    0.03729
 23 O     0.00000   -0.00370   -0.03646
 24 O     0.00000   -0.00026    2.33629
 25 Ti   -0.00000    0.00123   -3.84241
 26 Ti    0.00000   -0.00037    2.86126
 27 O    -2.44974    0.00002   -0.90871
 28 O     2.44974    0.00002   -0.90871
 29 O     0.00000   -0.00615    1.64991
 30 O     0.00000   -0.00545   -1.36450
 31 Ti    0.00000   -0.00660    1.85673
 32 Ti    0.00000   -0.01029   -1.64400
 33 O    -0.97030   -0.02454    0.27514
 34 O     0.97030   -0.02454    0.27514
 35 O     0.00000   -0.04381   -0.74490
 36 O     0.00000   -0.02640    0.02455
 37 Ti    0.00000   -0.00394   -0.00826
 38 Ti    0.00000   -0.02426    0.04205
 39 O    -0.02284   -0.00826    0.01905
 40 O     0.02284   -0.00826    0.01905
 41 O     0.00000   -0.02970   -0.02915
 42 O    -0.00000    0.11426    0.03441
 43 Ti   -0.00000    0.01283   -0.01771
 44 Ti    0.00000   -0.01240    0.01349
 45 O    -0.03617   -0.03083    0.01570
 46 O     0.03617   -0.03083    0.01570
 47 O    -0.00000    0.02908   -0.05349
 48 O     0.00000   -0.00093    2.33717
 49 Ti    0.00000   -0.00249   -3.84510
 50 Ti    0.00000   -0.00000    2.86253
 51 O    -2.44940   -0.00032   -0.90849
 52 O     2.44940   -0.00032   -0.90849
 53 O     0.00000   -0.00663    1.66178
 54 O     0.00000   -0.00443   -1.36860
 55 Ti   -0.00000    0.02345    1.86970
 56 Ti    0.00000   -0.00157   -1.64289
 57 O    -0.97698   -0.01985    0.27810
 58 O     0.97698   -0.01985    0.27810
 59 O     0.00000   -0.04387   -0.79669
 60 O     0.00000   -0.00982   -0.06693
 61 Ti    0.00000   -0.00921    0.04178
 62 Ti    0.00000   -0.00314    0.01993
 63 O    -0.03239   -0.06525   -0.00173
 64 O     0.03239   -0.06525   -0.00173
 65 O    -0.00000    0.02889   -0.09956
 66 O    -0.00000    0.11085    0.09919
 67 Ti   -0.00000    0.03741   -0.06647
 68 Ti    0.00000   -0.02116   -0.02490
 69 O    -0.01081   -0.12602    0.00849
 70 O     0.01081   -0.12602    0.00849
 71 O    -0.00000    0.01787   -0.04181
 72 O    -0.00000    0.20870    0.20708
 73 N    -0.00000    0.06951   -0.15280
 74 O     0.00000   -0.23833    0.04067
 75 N    -0.00000    0.01781   -0.07428

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.453815   16.697865    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.040254   17.888969    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.452319   18.131856    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305414   -0.026578   17.991121    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251935   -0.026578   17.991121    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.433787   19.313374    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.459195   20.007672    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.140747   21.546296    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.428959   21.135225    ( 0.0000,  0.0000,  0.0000)
  21 O      4.509158   -0.064053   21.500623    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048192   -0.064053   21.500623    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.399636   22.630610    ( 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    4.437870   16.696566    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.942085   17.886359    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.439326   18.133615    ( 0.0000,  0.0000,  0.0000)
  39 O      1.305296    2.954634   17.994138    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252053    2.954634   17.994138    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.432604   19.311379    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.452728   20.013075    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.841911   21.533384    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.414045   21.134837    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508819    2.919730   21.488696    ( 0.0000,  0.0000,  0.0000)
  46 O      2.048530    2.919730   21.488696    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.370827   22.637638    ( 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    7.422080   16.701331    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.925138   17.885478    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419852   18.138052    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303831    5.939912   17.994047    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253519    5.939912   17.994047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.399969   19.318437    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.428058   20.010709    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.821727   21.555202    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.395718   21.139078    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506931    5.903006   21.507958    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050418    5.903006   21.507958    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.360752   22.639285    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.896518   26.180119    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.421714   25.147368    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.207564   26.086541    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.628237   25.090749    ( 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  14:32:32  -3.06   +inf  -622.215011    3      1      
iter:   2  14:35:02  -3.68  -3.36  -622.221217    3      1      
iter:   3  14:37:34  -4.19  -3.54  -622.213951    3      1      
iter:   4  14:40:05  -4.27  -3.85  -622.215797    3      1      
iter:   5  14:42:36  -4.94  -3.97  -622.215683    2      1      
iter:   6  14:45:06  -4.67  -4.06  -622.215146    2      1      
iter:   7  14:47:36  -4.73  -4.37  -622.215152    2      1      
iter:   8  14:50:07  -5.03  -4.44  -622.215173    2      1      
iter:   9  14:52:36  -4.92  -4.62  -622.215184    2      1      
iter:  10  14:55:06  -5.16  -4.76  -622.215181    2      1      
iter:  11  14:57:36  -5.40  -4.81  -622.215187    2      1      
iter:  12  15:00:05  -5.36  -4.80  -622.215217    2      1      
iter:  13  15:02:35  -5.52  -4.86  -622.215265    2      1      
iter:  14  15:05:05  -5.38  -4.85  -622.215259    2      1      
iter:  15  15:07:35  -5.43  -4.80  -622.215308    2      1      
iter:  16  15:10:05  -5.50  -4.83  -622.215316    2      1      
iter:  17  15:12:36  -5.65  -4.80  -622.215297    2      1      
iter:  18  15:15:05  -5.76  -4.77  -622.215345    2      1      
iter:  19  15:17:35  -5.79  -4.74  -622.215322    2      1      
iter:  20  15:20:05  -5.67  -4.75  -622.215320    2      1      
iter:  21  15:22:34  -5.97  -4.70  -622.215335    2      1      
iter:  22  15:25:04  -6.05  -4.76  -622.215345    2      1      
iter:  23  15:27:34  -6.08  -4.72  -622.215403    2      1      
iter:  24  15:30:03  -6.54  -4.59  -622.215279    2      1      
iter:  25  15:32:32  -6.34  -4.76  -622.215312    2      1      
iter:  26  15:35:03  -6.92  -4.77  -622.215335    2      1      
iter:  27  15:37:33  -6.55  -4.82  -622.215228    2      1      
iter:  28  15:40:03  -6.68  -5.33  -622.215242    2      1      
iter:  29  15:42:33  -7.06  -5.46  -622.215259    2      1      
iter:  30  15:45:04  -7.19  -5.65  -622.215261    1      1      
iter:  31  15:47:34  -7.25  -5.71  -622.215256    2      1      
iter:  32  15:50:05  -7.35  -5.82  -622.215263    2      1      
iter:  33  15:52:35  -7.55  -5.91  -622.215263    2      1      

Converged after 33 iterations.

Dipole moment: (-53.309335, -17.133371, 0.799712) |e|*Ang

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

Kinetic:       +665.353043
Potential:     -826.376396
External:        +0.000000
XC:            -493.244634
Entropy (-ST):   -0.290794
Local:          +32.198122
--------------------------
Free energy:   -622.360660
Extrapolated:  -622.215263

Fermi level: -5.18817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.19871    0.22221
  0   298     -5.27602    0.15700
  0   299     -5.07120    0.05265
  0   300     -4.97913    0.02445

  1   297     -6.22578    0.44443
  1   298     -5.27183    0.31011
  1   299     -5.07075    0.10493
  1   300     -4.76825    0.00657



Forces in eV/Ang:
  0 O     0.00000   -0.00140    2.33625
  1 Ti   -0.00000    0.00332   -3.84452
  2 Ti    0.00000   -0.00004    2.86189
  3 O    -2.44950   -0.00003   -0.90855
  4 O     2.44950   -0.00003   -0.90855
  5 O     0.00000   -0.00718    1.65156
  6 O     0.00000   -0.00003   -1.36557
  7 Ti    0.00000   -0.02121    1.87121
  8 Ti    0.00000   -0.01131   -1.63709
  9 O    -0.97568   -0.02640    0.27394
 10 O     0.97568   -0.02640    0.27394
 11 O     0.00000   -0.03780   -0.76155
 12 O    -0.00000    0.03851    0.00786
 13 Ti   -0.00000    0.00652   -0.00024
 14 Ti   -0.00000    0.03425   -0.00552
 15 O    -0.03483   -0.03715    0.02928
 16 O     0.03483   -0.03715    0.02928
 17 O    -0.00000    0.06243   -0.01790
 18 O    -0.00000    0.07418    0.03691
 19 Ti   -0.00000    0.01389   -0.03994
 20 Ti   -0.00000    0.03009    0.00852
 21 O    -0.05175   -0.04942    0.03498
 22 O     0.05175   -0.04942    0.03498
 23 O    -0.00000    0.00507   -0.03345
 24 O     0.00000   -0.00043    2.33619
 25 Ti   -0.00000    0.00130   -3.84266
 26 Ti    0.00000   -0.00031    2.86144
 27 O    -2.44979   -0.00004   -0.90872
 28 O     2.44979   -0.00004   -0.90872
 29 O     0.00000   -0.00647    1.65034
 30 O     0.00000   -0.00583   -1.36478
 31 Ti    0.00000   -0.00278    1.85645
 32 Ti    0.00000   -0.00854   -1.64372
 33 O    -0.97024   -0.02492    0.27516
 34 O     0.97024   -0.02492    0.27516
 35 O     0.00000   -0.04530   -0.74759
 36 O     0.00000   -0.01858    0.01772
 37 Ti   -0.00000    0.00329   -0.00392
 38 Ti    0.00000   -0.01525    0.03606
 39 O    -0.02290   -0.01221    0.01950
 40 O     0.02290   -0.01221    0.01950
 41 O     0.00000   -0.02715   -0.02329
 42 O    -0.00000    0.10063    0.03001
 43 Ti   -0.00000    0.00951   -0.00915
 44 Ti    0.00000   -0.01330    0.00259
 45 O    -0.02235   -0.03143    0.02118
 46 O     0.02235   -0.03143    0.02118
 47 O    -0.00000    0.02313   -0.04800
 48 O     0.00000   -0.00091    2.33685
 49 Ti    0.00000   -0.00166   -3.84460
 50 Ti    0.00000   -0.00004    2.86255
 51 O    -2.44953   -0.00032   -0.90853
 52 O     2.44953   -0.00032   -0.90853
 53 O     0.00000   -0.00656    1.65941
 54 O     0.00000   -0.00378   -1.36840
 55 Ti   -0.00000    0.02116    1.87090
 56 Ti    0.00000   -0.00291   -1.64022
 57 O    -0.97671   -0.02130    0.27754
 58 O     0.97671   -0.02130    0.27754
 59 O     0.00000   -0.04340   -0.79324
 60 O     0.00000   -0.00812   -0.04655
 61 Ti    0.00000   -0.00768    0.02903
 62 Ti    0.00000   -0.00476    0.01629
 63 O    -0.02597   -0.05635    0.00168
 64 O     0.02597   -0.05635    0.00168
 65 O    -0.00000    0.02955   -0.07874
 66 O    -0.00000    0.11514    0.08082
 67 Ti   -0.00000    0.03263   -0.05524
 68 Ti    0.00000   -0.01666   -0.02488
 69 O    -0.01017   -0.09555    0.00346
 70 O     0.01017   -0.09555    0.00346
 71 O    -0.00000    0.01808   -0.03855
 72 O    -0.00000    0.32001   -0.04617
 73 N     0.00000   -0.04110    0.11895
 74 O     0.00000   -0.06731    0.37875
 75 N     0.00000   -0.16583   -0.41605

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.455141   16.698030    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.039986   17.889068    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453439   18.131683    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304243   -0.027717   17.991983    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253107   -0.027717   17.991983    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.435785   19.312852    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.461284   20.008907    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.140225   21.545012    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.429988   21.135366    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507373   -0.065486   21.501562    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049977   -0.065486   21.501562    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.399568   22.629600    ( 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    4.437195   16.697126    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.941999   17.886139    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438754   18.134735    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304609    2.954329   17.994675    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252741    2.954329   17.994675    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.431705   19.310557    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.455785   20.014005    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.842254   21.532972    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.413644   21.134992    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507963    2.918806   21.489151    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049386    2.918806   21.489151    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.371573   22.636165    ( 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    7.421797   16.699667    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.924813   17.886442    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419746   18.138590    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302978    5.938121   17.993987    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254371    5.938121   17.993987    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.400780   19.315778    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.431282   20.013295    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.822779   21.553444    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.395145   21.138262    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506628    5.899783   21.508037    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050721    5.899783   21.508037    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.361266   22.638121    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.904866   26.178050    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.425506   25.143329    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.206974   26.082343    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.626843   25.090266    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:07:39  -3.06   +inf  -622.195830    4      1      
iter:   2  16:10:08  -3.41  -3.07  -622.244838    3      1      
iter:   3  16:12:39  -4.24  -3.40  -622.231142    3      1      
iter:   4  16:15:10  -4.11  -3.55  -622.208220    4      1      
iter:   5  16:17:40  -4.15  -3.55  -622.237890    3      1      
iter:   6  16:20:11  -4.79  -3.56  -622.236537    2      1      
iter:   7  16:22:41  -4.69  -3.58  -622.224199    3      1      
iter:   8  16:25:11  -4.68  -3.95  -622.216887    3      1      
iter:   9  16:27:40  -5.41  -4.11  -622.223149    3      1      
iter:  10  16:30:10  -5.41  -4.11  -622.218430    3      1      
iter:  11  16:32:40  -5.67  -4.55  -622.218138    2      1      
iter:  12  16:35:10  -6.16  -4.55  -622.218594    2      1      
iter:  13  16:37:39  -6.37  -4.61  -622.218666    2      1      
iter:  14  16:40:09  -6.49  -4.72  -622.218923    2      1      
iter:  15  16:42:39  -6.88  -4.83  -622.218770    2      1      
iter:  16  16:45:08  -7.12  -4.88  -622.218758    2      1      
iter:  17  16:47:38  -7.18  -5.02  -622.218726    2      1      
iter:  18  16:50:07  -7.54  -5.34  -622.218732    2      1      

Converged after 18 iterations.

Dipole moment: (-53.307753, -16.709341, 0.805069) |e|*Ang

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

Kinetic:       +665.999886
Potential:     -826.888993
External:        +0.000000
XC:            -493.381718
Entropy (-ST):   -0.291178
Local:          +32.197682
--------------------------
Free energy:   -622.364321
Extrapolated:  -622.218732

Fermi level: -5.18304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.19375    0.22221
  0   298     -5.27101    0.15706
  0   299     -5.06553    0.05243
  0   300     -4.97418    0.02449

  1   297     -6.22081    0.44443
  1   298     -5.26687    0.31027
  1   299     -5.06509    0.10451
  1   300     -4.76359    0.00660



Forces in eV/Ang:
  0 O     0.00000   -0.00114    2.33636
  1 Ti   -0.00000    0.00178   -3.84376
  2 Ti    0.00000   -0.00010    2.86207
  3 O    -2.44981    0.00006   -0.90856
  4 O     2.44981    0.00006   -0.90856
  5 O     0.00000   -0.00674    1.65204
  6 O     0.00000   -0.00054   -1.36525
  7 Ti    0.00000   -0.02376    1.86758
  8 Ti    0.00000   -0.01133   -1.64280
  9 O    -0.97433   -0.02307    0.27398
 10 O     0.97433   -0.02307    0.27398
 11 O     0.00000   -0.03878   -0.75370
 12 O    -0.00000    0.01220    0.00859
 13 Ti    0.00000   -0.00598   -0.01626
 14 Ti   -0.00000    0.01903   -0.00498
 15 O    -0.01838   -0.03242    0.02487
 16 O     0.01838   -0.03242    0.02487
 17 O    -0.00000    0.04218   -0.02238
 18 O    -0.00000    0.08244    0.01694
 19 Ti   -0.00000    0.00413   -0.02698
 20 Ti   -0.00000    0.00847    0.00807
 21 O    -0.01588   -0.04441    0.02829
 22 O     0.01588   -0.04441    0.02829
 23 O    -0.00000    0.01814   -0.02254
 24 O     0.00000   -0.00072    2.33627
 25 Ti   -0.00000    0.00142   -3.84293
 26 Ti    0.00000   -0.00021    2.86196
 27 O    -2.44996   -0.00014   -0.90866
 28 O     2.44996   -0.00014   -0.90866
 29 O     0.00000   -0.00703    1.65071
 30 O     0.00000   -0.00654   -1.36539
 31 Ti   -0.00000    0.00415    1.85533
 32 Ti    0.00000   -0.00573   -1.64417
 33 O    -0.97029   -0.02556    0.27505
 34 O     0.97029   -0.02556    0.27505
 35 O     0.00000   -0.04797   -0.75258
 36 O     0.00000   -0.00431    0.00465
 37 Ti   -0.00000    0.01336    0.00333
 38 Ti    0.00000   -0.00155    0.02453
 39 O    -0.02097   -0.01793    0.01923
 40 O     0.02097   -0.01793    0.01923
 41 O     0.00000   -0.02144   -0.01415
 42 O    -0.00000    0.05755    0.01552
 43 Ti   -0.00000    0.00767    0.00371
 44 Ti    0.00000   -0.01575   -0.01009
 45 O    -0.00020   -0.03210    0.02914
 46 O     0.00020   -0.03210    0.02914
 47 O    -0.00000    0.01567   -0.03875
 48 O     0.00000   -0.00088    2.33655
 49 Ti    0.00000   -0.00024   -3.84365
 50 Ti    0.00000   -0.00009    2.86279
 51 O    -2.44984   -0.00032   -0.90853
 52 O     2.44984   -0.00032   -0.90853
 53 O     0.00000   -0.00644    1.65486
 54 O     0.00000   -0.00260   -1.36812
 55 Ti   -0.00000    0.01683    1.87220
 56 Ti    0.00000   -0.00533   -1.63697
 57 O    -0.97629   -0.02389    0.27629
 58 O     0.97629   -0.02389    0.27629
 59 O     0.00000   -0.04264   -0.78707
 60 O     0.00000   -0.00625   -0.01290
 61 Ti    0.00000   -0.00525    0.00607
 62 Ti    0.00000   -0.00554    0.00842
 63 O    -0.01418   -0.04023    0.00730
 64 O     0.01418   -0.04023    0.00730
 65 O    -0.00000    0.03250   -0.04123
 66 O    -0.00000    0.11866    0.04504
 67 Ti   -0.00000    0.02008   -0.03478
 68 Ti    0.00000   -0.01270   -0.02462
 69 O    -0.00821   -0.03991   -0.00806
 70 O     0.00821   -0.03991   -0.00806
 71 O    -0.00000    0.02000   -0.03035
 72 O    -0.00000    0.23125   -0.02689
 73 N    -0.00000    0.01285    0.06042
 74 O    -0.00000    0.04943    0.62538
 75 N     0.00000   -0.27306   -0.67386

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.459918   16.698801    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.039427   17.888701    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.457879   18.130890    ( 0.0000,  0.0000,  0.0000)
  15 O      1.299664   -0.032774   17.995756    ( 0.0000,  0.0000,  0.0000)
  16 O      5.257685   -0.032774   17.995756    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.444039   19.310156    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.471403   20.013649    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.138296   21.539690    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.433636   21.135969    ( 0.0000,  0.0000,  0.0000)
  21 O      4.500887   -0.071888   21.505515    ( 0.0000,  0.0000,  0.0000)
  22 O      2.056462   -0.071888   21.505515    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.399944   22.625449    ( 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    4.434726   16.699048    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.942044   17.885454    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436800   18.139335    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301544    2.952593   17.997126    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255805    2.952593   17.997126    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.427803   19.307150    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.467882   20.017629    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.843735   21.531693    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.411626   21.134966    ( 0.0000,  0.0000,  0.0000)
  45 O      4.505128    2.914492   21.491586    ( 0.0000,  0.0000,  0.0000)
  46 O      2.052221    2.914492   21.491586    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.374651   22.629790    ( 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    7.420554   16.693600    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.923383   17.889700    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419202   18.140673    ( 0.0000,  0.0000,  0.0000)
  63 O      1.299637    5.930602   17.993972    ( 0.0000,  0.0000,  0.0000)
  64 O      5.257712    5.930602   17.993972    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.404679   19.305277    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.446365   20.023500    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.827044   21.546302    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.392648   21.134438    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505334    5.887620   21.507796    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052016    5.887620   21.507796    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.363733   22.633116    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.941247   26.162578    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.447711   25.121355    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.214611   26.066921    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.614723   25.080008    ( 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  17:12:57  -1.84   +inf  -622.229030    4      1      
iter:   2  17:15:27  -2.63  -3.02  -622.246751    3      1      
iter:   3  17:17:58  -3.09  -3.10  -622.234728    3      1      
iter:   4  17:20:28  -3.24  -3.18  -622.227423    3      1      
iter:   5  17:22:57  -3.47  -3.32  -622.230497    3      1      
iter:   6  17:25:29  -3.57  -3.43  -622.226350    3      1      
iter:   7  17:27:59  -4.19  -3.57  -622.225257    2      1      
iter:   8  17:30:29  -4.24  -3.62  -622.224602    2      1      
iter:   9  17:32:59  -4.55  -3.96  -622.224298    3      1      
iter:  10  17:35:28  -4.70  -4.05  -622.224577    2      1      
iter:  11  17:37:58  -5.09  -4.15  -622.224589    2      1      
iter:  12  17:40:28  -5.24  -4.29  -622.224840    2      1      
iter:  13  17:42:57  -5.50  -4.40  -622.224804    2      1      
iter:  14  17:45:27  -5.79  -4.49  -622.224805    2      1      
iter:  15  17:47:58  -5.89  -4.70  -622.224785    2      1      
iter:  16  17:50:27  -6.05  -4.78  -622.224795    2      1      
iter:  17  17:52:57  -6.18  -4.95  -622.224766    2      1      
iter:  18  17:55:27  -6.38  -5.07  -622.224764    2      1      
iter:  19  17:57:57  -6.50  -5.22  -622.224753    2      1      
iter:  20  18:00:27  -6.70  -5.27  -622.224758    2      1      
iter:  21  18:02:57  -6.81  -5.54  -622.224762    2      1      
iter:  22  18:05:26  -6.94  -5.60  -622.224759    2      1      
iter:  23  18:07:56  -6.92  -5.59  -622.224764    2      1      
iter:  24  18:10:25  -7.06  -5.49  -622.224755    2      1      
iter:  25  18:12:53  -7.17  -5.61  -622.224753    1      1      
iter:  26  18:15:22  -7.29  -5.63  -622.224753    1      1      
iter:  27  18:17:52  -7.37  -5.61  -622.224752    1      1      
iter:  28  18:20:22  -7.39  -5.59  -622.224754    2      1      
iter:  29  18:22:53  -7.52  -5.54  -622.224757    2      1      

Converged after 29 iterations.

Dipole moment: (-53.301710, -14.802468, 0.770491) |e|*Ang

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

Kinetic:       +666.585569
Potential:     -827.347374
External:        +0.000000
XC:            -493.513140
Entropy (-ST):   -0.289426
Local:          +32.194901
--------------------------
Free energy:   -622.369469
Extrapolated:  -622.224757

Fermi level: -5.22111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.22562    0.22221
  0   298     -5.30959    0.15729
  0   299     -5.10402    0.05260
  0   300     -5.00777    0.02353

  1   297     -6.25257    0.44443
  1   298     -5.30566    0.31094
  1   299     -5.10363    0.10488
  1   300     -4.79725    0.00632



Forces in eV/Ang:
  0 O     0.00000   -0.00023    2.33718
  1 Ti    0.00000   -0.00358   -3.84232
  2 Ti    0.00000   -0.00028    2.86229
  3 O    -2.45164    0.00042   -0.90876
  4 O     2.45164    0.00042   -0.90876
  5 O     0.00000   -0.00526    1.65516
  6 O     0.00000   -0.00282   -1.36638
  7 Ti    0.00000   -0.03248    1.86192
  8 Ti    0.00000   -0.01125   -1.65677
  9 O    -0.97021   -0.01176    0.27571
 10 O     0.97021   -0.01176    0.27571
 11 O     0.00000   -0.04423   -0.72766
 12 O     0.00000   -0.07951   -0.00118
 13 Ti    0.00000   -0.03717   -0.05089
 14 Ti    0.00000   -0.04077    0.02033
 15 O     0.05460   -0.00653   -0.00014
 16 O    -0.05460   -0.00653   -0.00014
 17 O     0.00000   -0.03216   -0.02251
 18 O    -0.00000    0.07961   -0.06709
 19 Ti    0.00000   -0.02042    0.05231
 20 Ti    0.00000   -0.07830    0.01034
 21 O     0.11027   -0.01025   -0.02937
 22 O    -0.11027   -0.01025   -0.02937
 23 O    -0.00000    0.05738    0.01635
 24 O     0.00000   -0.00175    2.33700
 25 Ti   -0.00000    0.00176   -3.84528
 26 Ti   -0.00000    0.00016    2.86365
 27 O    -2.45130   -0.00054   -0.90860
 28 O     2.45130   -0.00054   -0.90860
 29 O     0.00000   -0.00894    1.65346
 30 O     0.00000   -0.00886   -1.37030
 31 Ti   -0.00000    0.03106    1.85957
 32 Ti   -0.00000    0.00437   -1.64327
 33 O    -0.97077   -0.02798    0.27494
 34 O     0.97077   -0.02798    0.27494
 35 O     0.00000   -0.05790   -0.77760
 36 O    -0.00000    0.05201   -0.04993
 37 Ti   -0.00000    0.03130    0.04135
 38 Ti   -0.00000    0.04118   -0.00528
 39 O    -0.00116   -0.03149    0.01164
 40 O     0.00116   -0.03149    0.01164
 41 O    -0.00000    0.01545    0.01450
 42 O     0.00000   -0.11425   -0.09463
 43 Ti    0.00000   -0.00581    0.06566
 44 Ti    0.00000   -0.02377   -0.02021
 45 O     0.05985   -0.03043    0.04616
 46 O    -0.05985   -0.03043    0.04616
 47 O    -0.00000    0.01223    0.00125
 48 O     0.00000   -0.00077    2.33600
 49 Ti   -0.00000    0.00481   -3.84153
 50 Ti    0.00000   -0.00030    2.86329
 51 O    -2.45166   -0.00028   -0.90865
 52 O     2.45166   -0.00028   -0.90865
 53 O     0.00000   -0.00608    1.64033
 54 O    -0.00000    0.00182   -1.36955
 55 Ti    0.00000   -0.00095    1.88509
 56 Ti    0.00000   -0.01436   -1.62406
 57 O    -0.97574   -0.03259    0.27280
 58 O     0.97574   -0.03259    0.27280
 59 O     0.00000   -0.04063   -0.76583
 60 O     0.00000   -0.00133    0.09030
 61 Ti   -0.00000    0.00711   -0.06363
 62 Ti   -0.00000    0.00598   -0.00746
 63 O     0.03793    0.03231    0.01851
 64 O    -0.03793    0.03231    0.01851
 65 O    -0.00000    0.03759    0.07755
 66 O     0.00000   -0.10316   -0.20705
 67 Ti    0.00000   -0.03099    0.06639
 68 Ti   -0.00000    0.00521    0.00236
 69 O     0.00281    0.11558   -0.04298
 70 O    -0.00281    0.11558   -0.04298
 71 O    -0.00000    0.02779   -0.00192
 72 O    -0.00000    0.19622   -0.09115
 73 N    -0.00000    0.01083    0.05299
 74 O     0.00000   -0.30396    0.26683
 75 N    -0.00000    0.10596   -0.40258

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.458531   16.698681    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.039888   17.888220    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.456954   18.131182    ( 0.0000,  0.0000,  0.0000)
  15 O      1.300766   -0.032269   17.995322    ( 0.0000,  0.0000,  0.0000)
  16 O      5.256584   -0.032269   17.995322    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.442774   19.310222    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.471078   20.012426    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.138731   21.540820    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.432404   21.135987    ( 0.0000,  0.0000,  0.0000)
  21 O      4.502751   -0.071260   21.504736    ( 0.0000,  0.0000,  0.0000)
  22 O      2.054599   -0.071260   21.504736    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.400528   22.626090    ( 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    4.435513   16.698309    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.942329   17.885948    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437445   18.138751    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301908    2.952452   17.996953    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255441    2.952452   17.996953    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.428418   19.307662    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.465349   20.016239    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.843500   21.532508    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.411591   21.134732    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506070    2.914686   21.491746    ( 0.0000,  0.0000,  0.0000)
  46 O      2.051279    2.914686   21.491746    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.374435   22.630525    ( 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    7.420667   16.695187    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.923609   17.888651    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419323   18.140346    ( 0.0000,  0.0000,  0.0000)
  63 O      1.300422    5.931784   17.994166    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256927    5.931784   17.994166    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.404628   19.307250    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443530   20.020191    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.826230   21.547790    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.392955   21.134892    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505517    5.890184   21.507378    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051833    5.890184   21.507378    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.363737   22.633659    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.939666   26.160995    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.446486   25.123583    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.212163   26.066940    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.617558   25.080017    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:34:01  -3.32   +inf  -622.202470    4      1      
iter:   2  18:36:32  -3.38  -2.99  -622.261547    4      1      
iter:   3  18:39:01  -4.31  -3.32  -622.244659    3      1      
iter:   4  18:41:32  -4.06  -3.47  -622.215974    4      1      
iter:   5  18:44:03  -4.48  -3.55  -622.237253    3      1      
iter:   6  18:46:32  -4.64  -3.74  -622.242591    3      1      
iter:   7  18:49:03  -5.04  -3.67  -622.238943    3      1      
iter:   8  18:51:33  -4.87  -3.81  -622.228789    3      1      
iter:   9  18:54:03  -5.48  -4.27  -622.229997    2      1      
iter:  10  18:56:33  -5.61  -4.30  -622.228496    3      1      
iter:  11  18:59:03  -6.03  -4.48  -622.229011    2      1      
iter:  12  19:01:34  -6.24  -4.51  -622.228442    2      1      
iter:  13  19:04:04  -6.46  -4.61  -622.227841    2      1      
iter:  14  19:06:33  -6.81  -4.76  -622.227830    2      1      
iter:  15  19:09:03  -6.98  -4.87  -622.227711    2      1      
iter:  16  19:11:33  -7.04  -5.10  -622.227817    2      1      
iter:  17  19:14:03  -7.56  -5.38  -622.227788    2      1      

Converged after 17 iterations.

Dipole moment: (-53.302674, -14.956952, 0.790236) |e|*Ang

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

Kinetic:       +667.215974
Potential:     -827.842266
External:        +0.000000
XC:            -493.651066
Entropy (-ST):   -0.290217
Local:          +32.194679
--------------------------
Free energy:   -622.372897
Extrapolated:  -622.227788

Fermi level: -5.20047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.20741    0.22221
  0   298     -5.28896    0.15730
  0   299     -5.08275    0.05235
  0   300     -4.98873    0.02387

  1   297     -6.23443    0.44443
  1   298     -5.28500    0.31092
  1   299     -5.08235    0.10437
  1   300     -4.77831    0.00643



Forces in eV/Ang:
  0 O     0.00000   -0.00052    2.33671
  1 Ti    0.00000   -0.00202   -3.84226
  2 Ti    0.00000   -0.00028    2.86282
  3 O    -2.45104    0.00032   -0.90876
  4 O     2.45104    0.00032   -0.90876
  5 O     0.00000   -0.00580    1.65391
  6 O     0.00000   -0.00255   -1.36645
  7 Ti    0.00000   -0.03085    1.86313
  8 Ti    0.00000   -0.01069   -1.65252
  9 O    -0.97169   -0.01520    0.27562
 10 O     0.97169   -0.01520    0.27562
 11 O     0.00000   -0.04403   -0.73366
 12 O     0.00000   -0.05194   -0.00028
 13 Ti    0.00000   -0.02071   -0.03878
 14 Ti    0.00000   -0.02767    0.01018
 15 O     0.03520   -0.00911    0.00294
 16 O    -0.03520   -0.00911    0.00294
 17 O     0.00000   -0.01687   -0.00216
 18 O    -0.00000    0.07763   -0.02837
 19 Ti    0.00000   -0.00494    0.01884
 20 Ti    0.00000   -0.05687   -0.00891
 21 O     0.07237   -0.00512   -0.01673
 22 O    -0.07237   -0.00512   -0.01673
 23 O    -0.00000    0.03359    0.02155
 24 O     0.00000   -0.00145    2.33653
 25 Ti   -0.00000    0.00170   -3.84416
 26 Ti   -0.00000    0.00009    2.86388
 27 O    -2.45084   -0.00048   -0.90872
 28 O     2.45084   -0.00048   -0.90872
 29 O     0.00000   -0.00835    1.65204
 30 O     0.00000   -0.00829   -1.36982
 31 Ti   -0.00000    0.02615    1.85924
 32 Ti   -0.00000    0.00177   -1.64536
 33 O    -0.97098   -0.02760    0.27473
 34 O     0.97098   -0.02760    0.27473
 35 O     0.00000   -0.05592   -0.77464
 36 O    -0.00000    0.03469   -0.03168
 37 Ti   -0.00000    0.01390    0.02461
 38 Ti   -0.00000    0.02566   -0.00948
 39 O     0.00173   -0.02507    0.00952
 40 O    -0.00173   -0.02507    0.00952
 41 O    -0.00000    0.00521    0.01701
 42 O     0.00000   -0.09220   -0.04594
 43 Ti    0.00000   -0.00691    0.02704
 44 Ti    0.00000   -0.02171   -0.01884
 45 O     0.03255   -0.02446    0.04434
 46 O    -0.03255   -0.02446    0.04434
 47 O    -0.00000    0.01625    0.00975
 48 O     0.00000   -0.00079    2.33598
 49 Ti   -0.00000    0.00331   -3.84162
 50 Ti    0.00000   -0.00024    2.86389
 51 O    -2.45105   -0.00023   -0.90868
 52 O     2.45105   -0.00023   -0.90868
 53 O     0.00000   -0.00616    1.64423
 54 O    -0.00000    0.00100   -1.36971
 55 Ti   -0.00000    0.00226    1.88284
 56 Ti    0.00000   -0.01253   -1.63107
 57 O    -0.97652   -0.02976    0.27362
 58 O     0.97652   -0.02976    0.27362
 59 O     0.00000   -0.04130   -0.77193
 60 O     0.00000   -0.00628    0.05714
 61 Ti   -0.00000    0.00658   -0.04804
 62 Ti   -0.00000    0.00667   -0.01663
 63 O     0.02873    0.01672    0.01512
 64 O    -0.02873    0.01672    0.01512
 65 O    -0.00000    0.03154    0.05833
 66 O     0.00000   -0.06217   -0.12357
 67 Ti    0.00000   -0.02037    0.02749
 68 Ti    0.00000    0.00043   -0.01242
 69 O     0.00604    0.08723   -0.03434
 70 O    -0.00604    0.08723   -0.03434
 71 O    -0.00000    0.01874    0.00128
 72 O    -0.00000    0.07860    0.18134
 73 N    -0.00000    0.14347   -0.22435
 74 O     0.00000   -0.15002    0.47845
 75 N     0.00000   -0.03207   -0.62074

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.456866   16.698610    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.040660   17.886955    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.456207   18.131573    ( 0.0000,  0.0000,  0.0000)
  15 O      1.301855   -0.032784   17.995553    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255494   -0.032784   17.995553    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.442563   19.309829    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.473957   20.011434    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.138920   21.541447    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.430599   21.135870    ( 0.0000,  0.0000,  0.0000)
  21 O      4.504937   -0.071747   21.504167    ( 0.0000,  0.0000,  0.0000)
  22 O      2.052412   -0.071747   21.504167    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.401881   22.626488    ( 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    4.436527   16.697233    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.942771   17.886812    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438244   18.138748    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301877    2.951505   17.997332    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255473    2.951505   17.997332    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.428536   19.307888    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.462974   20.014426    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.843342   21.533628    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.410736   21.134121    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507129    2.913721   21.493091    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050220    2.913721   21.493091    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.375138   22.630415    ( 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    7.420402   16.696776    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.923714   17.887160    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419518   18.140011    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301268    5.932051   17.994650    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256081    5.932051   17.994650    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.405862   19.308558    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441409   20.015871    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.825688   21.548642    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.392789   21.134484    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505628    5.892350   21.506240    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051721    5.892350   21.506240    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.364528   22.633375    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.947041   26.155518    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.454673   25.115250    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.209969   26.061141    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.620152   25.075163    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:13:09  -2.91   +inf  -622.233122    3      1      
iter:   2  20:15:40  -3.67  -3.40  -622.235456    3      1      
iter:   3  20:18:11  -3.99  -3.54  -622.232375    3      1      
iter:   4  20:20:43  -4.51  -3.78  -622.233253    2      1      
iter:   5  20:23:13  -4.49  -3.84  -622.232944    3      1      
iter:   6  20:25:44  -4.78  -4.03  -622.232908    2      1      
iter:   7  20:28:16  -5.18  -4.10  -622.232414    2      1      
iter:   8  20:30:47  -5.25  -4.36  -622.232409    2      1      
iter:   9  20:33:18  -5.50  -4.55  -622.232551    2      1      
iter:  10  20:35:49  -5.89  -4.63  -622.232671    2      1      
iter:  11  20:38:21  -6.17  -4.78  -622.232656    2      1      
iter:  12  20:40:51  -6.27  -4.83  -622.232610    2      1      
iter:  13  20:43:21  -6.43  -4.97  -622.232625    2      1      
iter:  14  20:45:53  -6.52  -5.20  -622.232616    2      1      
iter:  15  20:48:23  -6.63  -5.23  -622.232621    2      1      
iter:  16  20:50:53  -6.77  -5.28  -622.232626    2      1      
iter:  17  20:53:24  -6.92  -5.41  -622.232596    2      1      
iter:  18  20:55:54  -6.98  -5.49  -622.232594    2      1      
iter:  19  20:58:18  -7.10  -5.50  -622.232594    2      1      
iter:  20  21:00:43  -7.19  -5.48  -622.232598    2      1      
iter:  21  21:03:08  -7.29  -5.52  -622.232597    2      1      
iter:  22  21:05:32  -7.37  -5.47  -622.232600    2      1      
iter:  23  21:07:56  -7.40  -5.56  -622.232602    2      1      

Converged after 23 iterations.

Dipole moment: (-53.303459, -14.710648, 0.787765) |e|*Ang

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

Kinetic:       +667.344344
Potential:     -827.930348
External:        +0.000000
XC:            -493.692993
Entropy (-ST):   -0.289111
Local:          +32.190951
--------------------------
Free energy:   -622.377157
Extrapolated:  -622.232602

Fermi level: -5.20360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.20970    0.22221
  0   298     -5.29277    0.15761
  0   299     -5.08549    0.05219
  0   300     -4.99115    0.02372

  1   297     -6.23672    0.44443
  1   298     -5.28883    0.31158
  1   299     -5.08509    0.10407
  1   300     -4.78035    0.00636



Forces in eV/Ang:
  0 O     0.00000   -0.00087    2.33667
  1 Ti    0.00000   -0.00024   -3.84295
  2 Ti    0.00000   -0.00011    2.86356
  3 O    -2.45082    0.00024   -0.90880
  4 O     2.45082    0.00024   -0.90880
  5 O     0.00000   -0.00647    1.65316
  6 O     0.00000   -0.00276   -1.36814
  7 Ti    0.00000   -0.02916    1.86703
  8 Ti    0.00000   -0.00774   -1.64637
  9 O    -0.97339   -0.01921    0.27599
 10 O     0.97339   -0.01921    0.27599
 11 O     0.00000   -0.04511   -0.73821
 12 O     0.00000   -0.01587   -0.00456
 13 Ti   -0.00000    0.00328   -0.01215
 14 Ti    0.00000   -0.01447    0.00368
 15 O     0.01491   -0.00204    0.00026
 16 O    -0.01491   -0.00204    0.00026
 17 O     0.00000   -0.00784    0.02425
 18 O    -0.00000    0.02933    0.01341
 19 Ti   -0.00000    0.01594   -0.00498
 20 Ti    0.00000   -0.03646   -0.01888
 21 O     0.02079    0.01009   -0.01239
 22 O    -0.02079    0.01009   -0.01239
 23 O     0.00000   -0.00395    0.02997
 24 O     0.00000   -0.00115    2.33645
 25 Ti   -0.00000    0.00186   -3.84320
 26 Ti    0.00000   -0.00005    2.86459
 27 O    -2.45079   -0.00047   -0.90880
 28 O     2.45079   -0.00047   -0.90880
 29 O     0.00000   -0.00772    1.65048
 30 O     0.00000   -0.00778   -1.37137
 31 Ti   -0.00000    0.02405    1.86370
 32 Ti    0.00000   -0.00176   -1.64666
 33 O    -0.97199   -0.02782    0.27494
 34 O     0.97199   -0.02782    0.27494
 35 O     0.00000   -0.05490   -0.77564
 36 O    -0.00000    0.01037   -0.00783
 37 Ti    0.00000   -0.01104    0.00640
 38 Ti   -0.00000    0.00686   -0.01805
 39 O     0.01394   -0.01486   -0.00081
 40 O    -0.01394   -0.01486   -0.00081
 41 O     0.00000   -0.00473    0.01825
 42 O     0.00000   -0.05380    0.01658
 43 Ti    0.00000   -0.00964   -0.01233
 44 Ti    0.00000   -0.01968   -0.00137
 45 O    -0.01120   -0.00943    0.04003
 46 O     0.01120   -0.00943    0.04003
 47 O    -0.00000    0.02497    0.02824
 48 O     0.00000   -0.00075    2.33634
 49 Ti   -0.00000    0.00140   -3.84214
 50 Ti    0.00000   -0.00026    2.86456
 51 O    -2.45085   -0.00017   -0.90873
 52 O     2.45085   -0.00017   -0.90873
 53 O     0.00000   -0.00623    1.64896
 54 O    -0.00000    0.00066   -1.37154
 55 Ti   -0.00000    0.00264    1.88520
 56 Ti    0.00000   -0.01209   -1.64045
 57 O    -0.97774   -0.02618    0.27431
 58 O     0.97774   -0.02618    0.27431
 59 O     0.00000   -0.04215   -0.77899
 60 O     0.00000   -0.00836    0.01415
 61 Ti   -0.00000    0.00274   -0.02381
 62 Ti   -0.00000    0.00742   -0.03108
 63 O     0.02338    0.00479    0.00815
 64 O    -0.02338    0.00479    0.00815
 65 O    -0.00000    0.01288    0.03181
 66 O     0.00000   -0.01093    0.00218
 67 Ti    0.00000   -0.01042   -0.00719
 68 Ti    0.00000   -0.00075   -0.01239
 69 O     0.00880    0.04611   -0.01923
 70 O    -0.00880    0.04611   -0.01923
 71 O    -0.00000    0.00506    0.00368
 72 O    -0.00000    0.14552   -0.01346
 73 N     0.00000   -0.00636   -0.01055
 74 O    -0.00000    0.00141    0.73226
 75 N     0.00000   -0.17290   -0.88588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.455351   16.698609    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.041819   17.884394    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.456287   18.132099    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302372   -0.035652   17.997378    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254978   -0.035652   17.997378    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.445163   19.308440    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.483285   20.011549    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.138279   21.540616    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.428029   21.135666    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506755   -0.074865   21.504310    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050595   -0.074865   21.504310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.404434   22.626101    ( 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    4.437560   16.695832    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.943316   17.888239    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.439045   18.140224    ( 0.0000,  0.0000,  0.0000)
  39 O      1.300930    2.948862   17.998880    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256420    2.948862   17.998880    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.427239   19.307204    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.462474   20.012606    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.843438   21.535059    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.408041   21.133029    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507726    2.910236   21.496978    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049623    2.910236   21.496978    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.378071   22.628249    ( 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    7.419292   16.697496    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.923351   17.885295    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419805   18.139691    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301947    5.929777   17.995643    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255402    5.929777   17.995643    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.409761   19.307342    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442751   20.011764    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.826123   21.547458    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.391486   21.132192    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505465    5.892262   21.503781    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051884    5.892262   21.503781    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.367016   22.630943    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.978878   26.131303    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.479650   25.091763    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.211178   26.042790    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.619942   25.058138    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:13:23  -2.02   +inf  -622.291326    3      1      
iter:   2  21:15:54  -2.38  -2.59  -622.354284    32     1      
iter:   3  21:18:25  -3.24  -2.92  -622.316758    3      1      
iter:   4  21:20:56  -3.21  -3.04  -622.246593    4      1      
iter:   5  21:23:25  -3.21  -3.42  -622.224171    4      1      
iter:   6  21:25:55  -3.73  -3.31  -622.254320    3      1      
iter:   7  21:28:25  -3.98  -3.52  -622.261510    3      1      
iter:   8  21:30:55  -3.78  -3.47  -622.217795    4      1      
iter:   9  21:33:26  -4.26  -3.26  -622.231607    3      1      
iter:  10  21:35:57  -4.73  -3.89  -622.232926    2      1      
iter:  11  21:38:27  -4.99  -4.00  -622.236663    3      1      
iter:  12  21:40:58  -5.49  -4.13  -622.235024    3      1      
iter:  13  21:43:28  -5.63  -4.25  -622.234663    2      1      
iter:  14  21:45:59  -5.85  -4.37  -622.235530    3      1      
iter:  15  21:48:28  -6.12  -4.55  -622.235152    2      1      
iter:  16  21:50:59  -6.28  -4.75  -622.235537    2      1      
iter:  17  21:53:29  -6.48  -4.88  -622.235485    2      1      
iter:  18  21:55:59  -6.70  -4.93  -622.235468    2      1      
iter:  19  21:58:30  -6.76  -5.06  -622.235456    2      1      
iter:  20  22:00:59  -6.82  -5.18  -622.235470    2      1      
iter:  21  22:03:30  -7.09  -5.27  -622.235464    2      1      
iter:  22  22:06:00  -7.23  -5.36  -622.235457    2      1      
iter:  23  22:08:29  -7.35  -5.68  -622.235456    2      1      
iter:  24  22:10:53  -7.21  -5.75  -622.235457    2      1      
iter:  25  22:13:17  -7.51  -5.85  -622.235457    2      1      

Converged after 25 iterations.

Dipole moment: (-53.302822, -13.608898, 0.783565) |e|*Ang

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

Kinetic:       +668.477506
Potential:     -828.790673
External:        +0.000000
XC:            -493.966600
Entropy (-ST):   -0.287712
Local:          +32.188165
--------------------------
Free energy:   -622.379313
Extrapolated:  -622.235457

Fermi level: -5.20880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.21357    0.22221
  0   298     -5.29897    0.15806
  0   299     -5.08994    0.05189
  0   300     -4.99531    0.02350

  1   297     -6.24057    0.44443
  1   298     -5.29512    0.31259
  1   299     -5.08957    0.10348
  1   300     -4.78410    0.00627



Forces in eV/Ang:
  0 O     0.00000   -0.00122    2.33660
  1 Ti   -0.00000    0.00100   -3.84412
  2 Ti   -0.00000    0.00001    2.86414
  3 O    -2.45097    0.00018   -0.90897
  4 O     2.45097    0.00018   -0.90897
  5 O     0.00000   -0.00734    1.65246
  6 O     0.00000   -0.00420   -1.37001
  7 Ti    0.00000   -0.02794    1.86808
  8 Ti    0.00000   -0.00246   -1.64221
  9 O    -0.97434   -0.02289    0.27719
 10 O     0.97434   -0.02289    0.27719
 11 O     0.00000   -0.04986   -0.73684
 12 O    -0.00000    0.01594   -0.01737
 13 Ti   -0.00000    0.03052    0.02164
 14 Ti    0.00000   -0.00811   -0.00136
 15 O     0.00431    0.02633   -0.01427
 16 O    -0.00431    0.02633   -0.01427
 17 O     0.00000   -0.02675    0.06678
 18 O     0.00000   -0.11192    0.01901
 19 Ti   -0.00000    0.03287   -0.01954
 20 Ti    0.00000   -0.02461   -0.03153
 21 O    -0.02829    0.04825   -0.02629
 22 O     0.02829    0.04825   -0.02629
 23 O     0.00000   -0.06135    0.06227
 24 O     0.00000   -0.00096    2.33625
 25 Ti   -0.00000    0.00236   -3.84280
 26 Ti    0.00000   -0.00008    2.86558
 27 O    -2.45108   -0.00060   -0.90902
 28 O     2.45108   -0.00060   -0.90902
 29 O     0.00000   -0.00719    1.64782
 30 O     0.00000   -0.00734   -1.37430
 31 Ti   -0.00000    0.02895    1.86987
 32 Ti    0.00000   -0.00456   -1.64911
 33 O    -0.97332   -0.02930    0.27494
 34 O     0.97332   -0.02930    0.27494
 35 O     0.00000   -0.05635   -0.78458
 36 O     0.00000   -0.01550    0.01424
 37 Ti    0.00000   -0.04323   -0.01496
 38 Ti    0.00000   -0.01199   -0.04224
 39 O     0.04253    0.00214   -0.02528
 40 O    -0.04253    0.00214   -0.02528
 41 O     0.00000   -0.00757    0.03065
 42 O     0.00000   -0.03222    0.07606
 43 Ti    0.00000   -0.00682   -0.05448
 44 Ti    0.00000   -0.01254    0.02554
 45 O    -0.05818    0.02053    0.02061
 46 O     0.05818    0.02053    0.02061
 47 O    -0.00000    0.04000    0.06326
 48 O     0.00000   -0.00063    2.33661
 49 Ti    0.00000   -0.00031   -3.84275
 50 Ti    0.00000   -0.00036    2.86525
 51 O    -2.45102    0.00001   -0.90891
 52 O     2.45102    0.00001   -0.90891
 53 O     0.00000   -0.00622    1.65222
 54 O    -0.00000    0.00149   -1.37365
 55 Ti    0.00000   -0.00334    1.88944
 56 Ti    0.00000   -0.01442   -1.65512
 57 O    -0.97874   -0.02232    0.27391
 58 O     0.97874   -0.02232    0.27391
 59 O     0.00000   -0.04316   -0.78182
 60 O     0.00000   -0.00526   -0.02935
 61 Ti    0.00000   -0.00147   -0.00194
 62 Ti   -0.00000    0.00677   -0.05278
 63 O     0.02532    0.01325   -0.00018
 64 O    -0.02532    0.01325   -0.00018
 65 O     0.00000   -0.02928    0.03003
 66 O     0.00000   -0.02632    0.10729
 67 Ti    0.00000   -0.00505   -0.03419
 68 Ti    0.00000   -0.00897   -0.00704
 69 O     0.01261    0.02144   -0.00315
 70 O    -0.01261    0.02144   -0.00315
 71 O     0.00000   -0.01464    0.02227
 72 O    -0.00000    0.02490    0.37923
 73 N    -0.00000    0.13100   -0.24856
 74 O    -0.00000    0.02869    0.85751
 75 N     0.00000   -0.13172   -0.94458

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.454504   16.698364    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.042490   17.882395    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.456593   18.132539    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302542   -0.038240   17.999109    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254808   -0.038240   17.999109    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.447707   19.307741    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.490533   20.011921    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.137227   21.539367    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.425603   21.135318    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507517   -0.077547   21.504361    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049832   -0.077547   21.504361    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.405980   22.626210    ( 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    4.438081   16.694841    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.943239   17.889294    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.439447   18.141412    ( 0.0000,  0.0000,  0.0000)
  39 O      1.300378    2.946365   18.000083    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256971    2.946365   18.000083    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.425730   19.306624    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.462749   20.011970    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.843582   21.535696    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.405273   21.132415    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507295    2.907103   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050055    2.907103   21.500719    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.381532   22.626541    ( 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    7.418145   16.697247    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.922827   17.883863    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420085   18.138936    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302594    5.927357   17.996551    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254755    5.927357   17.996551    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.413123   19.305737    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.444575   20.009983    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.826771   21.545508    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.389924   21.129854    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505311    5.891361   21.501552    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052038    5.891361   21.501552    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.369330   22.628560    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.011540   26.108530    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.508682   25.064246    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.214842   26.023298    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.619783   25.040159    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:40:17  -1.98   +inf  -622.228444    3      1      
iter:   2  22:42:47  -2.86  -3.20  -622.254466    3      1      
iter:   3  22:45:16  -3.48  -3.31  -622.244607    3      1      
iter:   4  22:47:46  -3.07  -3.40  -622.228391    4      1      
iter:   5  22:50:16  -3.96  -3.48  -622.240296    3      1      
iter:   6  22:52:48  -4.11  -3.69  -622.225718    3      1      
iter:   7  22:55:19  -4.26  -3.60  -622.228231    3      1      
iter:   8  22:57:48  -4.55  -3.74  -622.234347    3      1      
iter:   9  23:00:19  -4.99  -4.17  -622.235328    3      1      
iter:  10  23:02:48  -5.58  -4.29  -622.235318    2      1      
iter:  11  23:05:17  -5.58  -4.33  -622.235306    2      1      
iter:  12  23:07:46  -5.90  -4.54  -622.235655    2      1      
iter:  13  23:10:17  -6.30  -4.62  -622.235721    2      1      
iter:  14  23:12:46  -6.50  -4.71  -622.235718    2      1      
iter:  15  23:15:16  -6.60  -4.87  -622.235684    2      1      
iter:  16  23:17:46  -7.00  -5.10  -622.235663    2      1      
iter:  17  23:20:17  -7.31  -5.18  -622.235649    2      1      
iter:  18  23:22:45  -7.48  -5.29  -622.235651    2      1      

Converged after 18 iterations.

Dipole moment: (-53.302450, -12.668818, 0.753842) |e|*Ang

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

Kinetic:       +668.622504
Potential:     -828.878198
External:        +0.000000
XC:            -494.026112
Entropy (-ST):   -0.285296
Local:          +32.188803
--------------------------
Free energy:   -622.378299
Extrapolated:  -622.235651

Fermi level: -5.23982

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.24093    0.22221
  0   298     -5.33091    0.15849
  0   299     -5.12108    0.05194
  0   300     -5.02359    0.02293

  1   297     -6.26787    0.44443
  1   298     -5.32718    0.31356
  1   299     -5.12074    0.10361
  1   300     -4.81176    0.00606



Forces in eV/Ang:
  0 O     0.00000   -0.00141    2.33763
  1 Ti   -0.00000    0.00139   -3.84488
  2 Ti   -0.00000    0.00010    2.86457
  3 O    -2.45186    0.00014   -0.90853
  4 O     2.45186    0.00014   -0.90853
  5 O     0.00000   -0.00790    1.65220
  6 O     0.00000   -0.00562   -1.37147
  7 Ti    0.00000   -0.02484    1.86735
  8 Ti   -0.00000    0.00148   -1.64073
  9 O    -0.97393   -0.02485    0.27789
 10 O     0.97393   -0.02485    0.27789
 11 O     0.00000   -0.05422   -0.73569
 12 O    -0.00000    0.02841   -0.02597
 13 Ti   -0.00000    0.03838    0.04724
 14 Ti    0.00000   -0.00442    0.00014
 15 O     0.00264    0.05358   -0.02979
 16 O    -0.00264    0.05358   -0.02979
 17 O     0.00000   -0.05113    0.07370
 18 O     0.00000   -0.13418   -0.00083
 19 Ti   -0.00000    0.02469   -0.00752
 20 Ti    0.00000   -0.02007   -0.01667
 21 O    -0.05055    0.06770   -0.04133
 22 O     0.05055    0.06770   -0.04133
 23 O     0.00000   -0.08422    0.06780
 24 O     0.00000   -0.00092    2.33716
 25 Ti   -0.00000    0.00287   -3.84274
 26 Ti    0.00000   -0.00009    2.86634
 27 O    -2.45204   -0.00071   -0.90859
 28 O     2.45204   -0.00071   -0.90859
 29 O     0.00000   -0.00697    1.64592
 30 O     0.00000   -0.00682   -1.37658
 31 Ti   -0.00000    0.03290    1.87462
 32 Ti    0.00000   -0.00593   -1.64851
 33 O    -0.97360   -0.03062    0.27433
 34 O     0.97360   -0.03062    0.27433
 35 O     0.00000   -0.05776   -0.79123
 36 O     0.00000   -0.03145    0.02569
 37 Ti    0.00000   -0.05478   -0.02123
 38 Ti    0.00000   -0.02144   -0.05040
 39 O     0.05960    0.01942   -0.04519
 40 O    -0.05960    0.01942   -0.04519
 41 O     0.00000   -0.00655    0.03341
 42 O     0.00000   -0.03374    0.08617
 43 Ti    0.00000   -0.00183   -0.05025
 44 Ti    0.00000   -0.00004    0.04730
 45 O    -0.06451    0.04593   -0.01621
 46 O     0.06451    0.04593   -0.01621
 47 O    -0.00000    0.03639    0.07709
 48 O     0.00000   -0.00053    2.33774
 49 Ti    0.00000   -0.00113   -3.84303
 50 Ti    0.00000   -0.00046    2.86565
 51 O    -2.45195    0.00015   -0.90850
 52 O     2.45195    0.00015   -0.90850
 53 O     0.00000   -0.00621    1.65317
 54 O    -0.00000    0.00219   -1.37503
 55 Ti    0.00000   -0.01034    1.89140
 56 Ti    0.00000   -0.01683   -1.66345
 57 O    -0.97820   -0.02035    0.27301
 58 O     0.97820   -0.02035    0.27301
 59 O     0.00000   -0.04425   -0.77931
 60 O    -0.00000    0.00163   -0.05122
 61 Ti    0.00000   -0.00633    0.01632
 62 Ti   -0.00000    0.00376   -0.04501
 63 O     0.01972    0.02796   -0.00733
 64 O    -0.01972    0.02796   -0.00733
 65 O     0.00000   -0.06635    0.02823
 66 O     0.00000   -0.04792    0.12214
 67 Ti   -0.00000    0.00966   -0.03348
 68 Ti    0.00000   -0.01649    0.00986
 69 O     0.00990    0.01138    0.00615
 70 O    -0.00990    0.01138    0.00615
 71 O     0.00000   -0.03498    0.03457
 72 O    -0.00000    0.07757    0.19618
 73 N    -0.00000    0.00718   -0.04741
 74 O    -0.00000    0.01516    0.86422
 75 N     0.00000   -0.04084   -1.03533

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.453810   16.697873    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.042909   17.880928    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.456796   18.132984    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302777   -0.040154   18.000440    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254573   -0.040154   18.000440    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.449508   19.307585    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.496393   20.011950    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.136199   21.538299    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.423039   21.135041    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507926   -0.079498   21.504043    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049424   -0.079498   21.504043    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.406832   22.626839    ( 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    4.438333   16.694054    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.942736   17.890152    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.439665   18.142123    ( 0.0000,  0.0000,  0.0000)
  39 O      1.300348    2.944188   18.000785    ( 0.0000,  0.0000,  0.0000)
  40 O      5.257001    2.944188   18.000785    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.424325   19.306311    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.462611   20.011795    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.843709   21.536082    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.402686   21.132216    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506505    2.904631   21.503858    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050844    2.904631   21.503858    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.385059   22.625539    ( 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    7.417097   16.696642    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.922247   17.882628    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420358   18.137933    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303335    5.925416   17.997382    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254014    5.925416   17.997382    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.415658   19.304529    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.445679   20.008820    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.827476   21.543528    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.388246   21.127842    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505200    5.890702   21.499514    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052149    5.890702   21.499514    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.371216   22.626580    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.043235   26.084315    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.538235   25.037291    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.220069   26.003438    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.621005   25.020727    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:43:23  -1.99   +inf  -622.227039    3      1      
iter:   2  23:45:53  -2.88  -3.22  -622.248728    3      1      
iter:   3  23:48:23  -3.50  -3.34  -622.238332    3      1      
iter:   4  23:50:54  -3.22  -3.44  -622.227359    3      1      
iter:   5  23:53:24  -3.96  -3.59  -622.236377    3      1      
iter:   6  23:55:53  -3.78  -3.72  -622.228431    3      1      
iter:   7  23:58:22  -4.22  -3.84  -622.227345    3      1      
iter:   8  00:00:52  -4.56  -3.83  -622.232406    3      1      
iter:   9  00:03:22  -5.09  -4.15  -622.231157    3      1      
iter:  10  00:05:51  -5.03  -4.31  -622.230784    3      1      
iter:  11  00:08:21  -5.86  -4.45  -622.230893    2      1      
iter:  12  00:10:52  -5.78  -4.50  -622.231158    2      1      
iter:  13  00:13:21  -6.04  -4.69  -622.231165    2      1      
iter:  14  00:15:51  -6.45  -4.75  -622.231159    2      1      
iter:  15  00:18:22  -6.47  -5.04  -622.231174    2      1      
iter:  16  00:20:52  -7.08  -5.09  -622.231158    2      1      
iter:  17  00:23:22  -7.10  -5.26  -622.231103    2      1      
iter:  18  00:25:51  -7.53  -5.39  -622.231113    2      1      

Converged after 18 iterations.

Dipole moment: (-53.302534, -11.990265, 0.724522) |e|*Ang

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

Kinetic:       +668.640075
Potential:     -828.862725
External:        +0.000000
XC:            -494.059906
Entropy (-ST):   -0.283337
Local:          +32.193112
--------------------------
Free energy:   -622.372782
Extrapolated:  -622.231113

Fermi level: -5.27063

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.26794    0.22221
  0   298     -5.36219    0.15870
  0   299     -5.15251    0.05218
  0   300     -5.05168    0.02238

  1   297     -6.29478    0.44443
  1   298     -5.35855    0.31407
  1   299     -5.15220    0.10412
  1   300     -4.83929    0.00587



Forces in eV/Ang:
  0 O     0.00000   -0.00151    2.33842
  1 Ti   -0.00000    0.00149   -3.84571
  2 Ti   -0.00000    0.00016    2.86436
  3 O    -2.45319    0.00010   -0.90837
  4 O     2.45319    0.00010   -0.90837
  5 O     0.00000   -0.00831    1.65138
  6 O     0.00000   -0.00672   -1.37261
  7 Ti    0.00000   -0.02034    1.86546
  8 Ti   -0.00000    0.00467   -1.64016
  9 O    -0.97250   -0.02630    0.27772
 10 O     0.97250   -0.02630    0.27772
 11 O     0.00000   -0.05802   -0.73568
 12 O    -0.00000    0.03339   -0.02884
 13 Ti   -0.00000    0.03869    0.06341
 14 Ti    0.00000   -0.00207   -0.00295
 15 O     0.00067    0.07410   -0.04086
 16 O    -0.00067    0.07410   -0.04086
 17 O     0.00000   -0.07029    0.06421
 18 O     0.00000   -0.13946    0.00352
 19 Ti   -0.00000    0.01057    0.00830
 20 Ti    0.00000   -0.01309    0.00241
 21 O    -0.05983    0.07880   -0.04998
 22 O     0.05983    0.07880   -0.04998
 23 O     0.00000   -0.09176    0.05848
 24 O     0.00000   -0.00095    2.33788
 25 Ti   -0.00000    0.00322   -3.84310
 26 Ti    0.00000   -0.00009    2.86632
 27 O    -2.45339   -0.00078   -0.90842
 28 O     2.45339   -0.00078   -0.90842
 29 O     0.00000   -0.00685    1.64408
 30 O     0.00000   -0.00617   -1.37813
 31 Ti   -0.00000    0.03436    1.87749
 32 Ti    0.00000   -0.00756   -1.64710
 33 O    -0.97325   -0.03153    0.27350
 34 O     0.97325   -0.03153    0.27350
 35 O     0.00000   -0.05867   -0.79367
 36 O     0.00000   -0.04423    0.03394
 37 Ti    0.00000   -0.05400   -0.02629
 38 Ti    0.00000   -0.02778   -0.05268
 39 O     0.06474    0.03721   -0.06053
 40 O    -0.06474    0.03721   -0.06053
 41 O     0.00000   -0.00428    0.03309
 42 O     0.00000   -0.03539    0.08054
 43 Ti   -0.00000    0.01071   -0.02900
 44 Ti   -0.00000    0.01334    0.06101
 45 O    -0.05085    0.06426   -0.05464
 46 O     0.05085    0.06426   -0.05464
 47 O    -0.00000    0.01326    0.08238
 48 O     0.00000   -0.00045    2.33857
 49 Ti    0.00000   -0.00153   -3.84352
 50 Ti    0.00000   -0.00053    2.86532
 51 O    -2.45331    0.00025   -0.90835
 52 O     2.45331    0.00025   -0.90835
 53 O     0.00000   -0.00627    1.65266
 54 O    -0.00000    0.00248   -1.37570
 55 Ti    0.00000   -0.01619    1.89040
 56 Ti    0.00000   -0.01828   -1.66879
 57 O    -0.97634   -0.01926    0.27154
 58 O     0.97634   -0.01926    0.27154
 59 O     0.00000   -0.04561   -0.77439
 60 O    -0.00000    0.00958   -0.06093
 61 Ti    0.00000   -0.01201    0.03215
 62 Ti    0.00000   -0.00157   -0.03117
 63 O     0.00700    0.04158   -0.01346
 64 O    -0.00700    0.04158   -0.01346
 65 O     0.00000   -0.08848    0.01927
 66 O     0.00000   -0.05472    0.11489
 67 Ti   -0.00000    0.02106   -0.02651
 68 Ti    0.00000   -0.02433    0.02524
 69 O     0.00587    0.00239    0.01298
 70 O    -0.00587    0.00239    0.01298
 71 O     0.00000   -0.05233    0.04276
 72 O    -0.00000    0.08859    0.06687
 73 N     0.00000   -0.16472    0.10307
 74 O     0.00000   -0.09643    0.75442
 75 N    -0.00000    0.12794   -0.92507

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
                  N               
            O   O                 
                N                 
          OTi   O   TiO           
            O                     
        OTi   O   TiO             
          O     Ti                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          O    Ti   Oi            
           Ti   O     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    1.453524   16.696899    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.042632   17.881047    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.456591   18.133246    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303189   -0.039907   18.000442    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254160   -0.039907   18.000442    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.448935   19.308790    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.497461   20.011719    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.135454   21.537970    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.420583   21.134956    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507540   -0.079072   21.502809    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049809   -0.079072   21.502809    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.405800   22.628626    ( 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    4.437841   16.693943    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.941310   17.890285    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.439396   18.141357    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301635    2.943343   18.000004    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255714    2.943343   18.000004    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.423495   19.306825    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.461156   20.012835    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.843874   21.535898    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.401101   21.133052    ( 0.0000,  0.0000,  0.0000)
  45 O      4.505194    2.904368   21.504780    ( 0.0000,  0.0000,  0.0000)
  46 O      2.052155    2.904368   21.504780    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.387688   22.626716    ( 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    7.416534   16.695436    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.921624   17.882073    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420538   18.136407    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304148    5.925218   17.997838    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253201    5.925218   17.997838    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.415673   19.304644    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.444842   20.009436    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.828074   21.541948    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.386614   21.127075    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505270    5.891046   21.498322    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052080    5.891046   21.498322    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.371536   22.626118    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.065409   26.061216    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.561657   25.016846    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.227453   25.986867    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.626364   25.002207    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:57:21  -2.16   +inf  -622.227941    3      1      
iter:   2  00:59:51  -3.02  -3.25  -622.243788    3      1      
iter:   3  01:02:21  -3.57  -3.38  -622.231890    3      1      
iter:   4  01:04:51  -3.54  -3.54  -622.227717    3      1      
iter:   5  01:07:20  -3.90  -3.69  -622.232670    3      1      
iter:   6  01:09:50  -3.95  -3.81  -622.229481    3      1      
iter:   7  01:12:21  -4.84  -3.96  -622.229112    2      1      
iter:   8  01:14:50  -4.81  -4.01  -622.228811    2      1      
iter:   9  01:17:20  -4.94  -4.28  -622.228619    3      1      
iter:  10  01:19:50  -5.34  -4.44  -622.228963    2      1      
iter:  11  01:22:18  -5.59  -4.53  -622.228853    2      1      
iter:  12  01:24:48  -5.91  -4.66  -622.228872    2      1      
iter:  13  01:27:18  -6.18  -4.78  -622.228885    2      1      
iter:  14  01:29:48  -6.49  -4.92  -622.228884    2      1      
iter:  15  01:32:18  -6.53  -5.04  -622.228861    2      1      
iter:  16  01:34:48  -6.87  -5.23  -622.228869    1      1      
iter:  17  01:37:18  -6.94  -5.30  -622.228874    2      1      
iter:  18  01:39:47  -7.09  -5.43  -622.228869    2      1      
iter:  19  01:42:17  -7.20  -5.51  -622.228877    2      1      
iter:  20  01:44:48  -7.39  -5.68  -622.228878    2      1      
iter:  21  01:47:18  -7.60  -5.69  -622.228870    2      1      

Converged after 21 iterations.

Dipole moment: (-53.303828, -12.118780, 0.707140) |e|*Ang

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

Kinetic:       +668.417010
Potential:     -828.664941
External:        +0.000000
XC:            -494.038776
Entropy (-ST):   -0.282405
Local:          +32.199039
--------------------------
Free energy:   -622.370073
Extrapolated:  -622.228870

Fermi level: -5.28824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.28396    0.22221
  0   298     -5.38001    0.15879
  0   299     -5.17039    0.05229
  0   300     -5.06852    0.02222

  1   297     -6.31072    0.44443
  1   298     -5.37640    0.31428
  1   299     -5.17009    0.10435
  1   300     -4.85595    0.00582



Forces in eV/Ang:
  0 O     0.00000   -0.00139    2.33870
  1 Ti   -0.00000    0.00099   -3.84569
  2 Ti   -0.00000    0.00011    2.86288
  3 O    -2.45401    0.00005   -0.90836
  4 O     2.45401    0.00005   -0.90836
  5 O     0.00000   -0.00830    1.65011
  6 O     0.00000   -0.00692   -1.37108
  7 Ti    0.00000   -0.01349    1.86106
  8 Ti   -0.00000    0.00444   -1.64147
  9 O    -0.96920   -0.02641    0.27638
 10 O     0.96920   -0.02641    0.27638
 11 O     0.00000   -0.05903   -0.73711
 12 O    -0.00000    0.02111   -0.01735
 13 Ti   -0.00000    0.01817    0.05956
 14 Ti   -0.00000    0.00456   -0.00626
 15 O    -0.00995    0.07026   -0.04011
 16 O     0.00995    0.07026   -0.04011
 17 O     0.00000   -0.07167    0.00929
 18 O     0.00000   -0.14107    0.01056
 19 Ti    0.00000   -0.01528    0.03091
 20 Ti   -0.00000    0.00706    0.02715
 21 O    -0.04396    0.07124   -0.03951
 22 O     0.04396    0.07124   -0.03951
 23 O     0.00000   -0.05569    0.01703
 24 O     0.00000   -0.00106    2.33818
 25 Ti   -0.00000    0.00313   -3.84361
 26 Ti    0.00000   -0.00006    2.86462
 27 O    -2.45415   -0.00072   -0.90839
 28 O     2.45415   -0.00072   -0.90839
 29 O     0.00000   -0.00698    1.64349
 30 O     0.00000   -0.00527   -1.37590
 31 Ti   -0.00000    0.02944    1.87496
 32 Ti    0.00000   -0.00843   -1.64324
 33 O    -0.97104   -0.03120    0.27252
 34 O     0.97104   -0.03120    0.27252
 35 O     0.00000   -0.05763   -0.78450
 36 O     0.00000   -0.04473    0.03342
 37 Ti    0.00000   -0.02690   -0.01943
 38 Ti    0.00000   -0.02689   -0.03133
 39 O     0.03085    0.04564   -0.05593
 40 O    -0.03085    0.04564   -0.05593
 41 O     0.00000   -0.00361    0.02164
 42 O     0.00000   -0.02892    0.03357
 43 Ti   -0.00000    0.02836    0.02401
 44 Ti   -0.00000    0.02377    0.05137
 45 O    -0.00314    0.06388   -0.06211
 46 O     0.00314    0.06388   -0.06211
 47 O     0.00000   -0.02797    0.05444
 48 O     0.00000   -0.00050    2.33871
 49 Ti    0.00000   -0.00089   -3.84369
 50 Ti    0.00000   -0.00051    2.86356
 51 O    -2.45413    0.00023   -0.90837
 52 O     2.45413    0.00023   -0.90837
 53 O     0.00000   -0.00648    1.64986
 54 O    -0.00000    0.00171   -1.37317
 55 Ti    0.00000   -0.01811    1.88272
 56 Ti    0.00000   -0.01727   -1.66469
 57 O    -0.97216   -0.02056    0.27046
 58 O     0.97216   -0.02056    0.27046
 59 O     0.00000   -0.04712   -0.76339
 60 O    -0.00000    0.01751   -0.03915
 61 Ti    0.00000   -0.01672    0.03945
 62 Ti    0.00000   -0.00891    0.00140
 63 O    -0.01951    0.04099   -0.01494
 64 O     0.01951    0.04099   -0.01494
 65 O     0.00000   -0.08893   -0.00893
 66 O     0.00000   -0.04460    0.06883
 67 Ti   -0.00000    0.02160   -0.00372
 68 Ti    0.00000   -0.02719    0.03437
 69 O     0.00293   -0.00079    0.01948
 70 O    -0.00293   -0.00079    0.01948
 71 O     0.00000   -0.04206    0.03449
 72 O    -0.00000    0.06402    0.26225
 73 N     0.00000   -0.14535   -0.04462
 74 O     0.00000   -0.26402    0.62737
 75 N    -0.00000    0.32535   -0.75173

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
                  N               
            O   O                 
                N                 
          OTi   O   TiO           
            O                     
        OTi   O   TiO             
          O     Ti                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          O    Ti   Oi            
           Ti   O     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    1.453113   16.695613    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.042229   17.882069    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.456113   18.133369    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303701   -0.038293   17.999586    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253649   -0.038293   17.999586    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.446611   19.310229    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.495452   20.011580    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.135113   21.538402    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.417890   21.135270    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506981   -0.077052   21.500840    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050368   -0.077052   21.500840    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.403988   22.630935    ( 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    4.436792   16.694202    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.939428   17.890119    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438822   18.139735    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303491    2.943261   17.998168    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253859    2.943261   17.998168    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.422832   19.307860    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.458358   20.014140    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.844418   21.536226    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.399920   21.134505    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504145    2.905410   21.504571    ( 0.0000,  0.0000,  0.0000)
  46 O      2.053205    2.905410   21.504571    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.389606   22.629181    ( 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    7.416278   16.694110    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.920753   17.881833    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420582   18.134628    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304826    5.926131   17.998155    ( 0.0000,  0.0000,  0.0000)
  64 O      5.252524    5.926131   17.998155    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.414119   19.305292    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442632   20.010540    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.828643   21.540671    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.384593   21.127032    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505497    5.892348   21.497431    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051852    5.892348   21.497431    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.371124   22.626437    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.085867   26.038558    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.588281   24.991069    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.235330   25.967749    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.638777   24.981322    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:57:03  -2.08   +inf  -622.247446    3      1      
iter:   2  01:59:34  -2.98  -3.30  -622.237772    3      1      
iter:   3  02:02:04  -3.35  -3.38  -622.226431    3      1      
iter:   4  02:04:34  -3.58  -3.59  -622.232458    3      1      
iter:   5  02:07:04  -3.79  -3.70  -622.228835    3      1      
iter:   6  02:09:34  -4.21  -3.79  -622.226348    3      1      
iter:   7  02:12:04  -4.24  -3.86  -622.231932    3      1      
iter:   8  02:14:34  -4.72  -4.01  -622.229184    2      1      
iter:   9  02:17:04  -5.10  -4.29  -622.228826    2      1      
iter:  10  02:19:35  -5.63  -4.34  -622.228829    1      1      
iter:  11  02:22:04  -5.73  -4.43  -622.228914    2      1      
iter:  12  02:24:35  -5.77  -4.64  -622.229000    2      1      
iter:  13  02:27:06  -6.44  -4.77  -622.228953    2      1      
iter:  14  02:29:36  -6.59  -4.95  -622.228935    2      1      
iter:  15  02:32:06  -6.87  -5.09  -622.228928    2      1      
iter:  16  02:34:37  -7.27  -5.18  -622.228924    2      1      
iter:  17  02:37:07  -7.35  -5.30  -622.228927    2      1      
iter:  18  02:39:38  -7.42  -5.34  -622.228927    2      1      

Converged after 18 iterations.

Dipole moment: (-53.305789, -12.708801, 0.680344) |e|*Ang

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

Kinetic:       +667.460813
Potential:     -827.894246
External:        +0.000000
XC:            -493.857333
Entropy (-ST):   -0.280274
Local:          +32.201976
--------------------------
Free energy:   -622.369064
Extrapolated:  -622.228927

Fermi level: -5.31625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.30868    0.22221
  0   298     -5.40896    0.15922
  0   299     -5.19829    0.05225
  0   300     -5.09435    0.02179

  1   297     -6.33534    0.44443
  1   298     -5.40537    0.31517
  1   299     -5.19802    0.10428
  1   300     -4.88143    0.00567



Forces in eV/Ang:
  0 O     0.00000   -0.00116    2.33923
  1 Ti   -0.00000    0.00045   -3.84449
  2 Ti    0.00000   -0.00001    2.86227
  3 O    -2.45550   -0.00003   -0.90797
  4 O     2.45550   -0.00003   -0.90797
  5 O     0.00000   -0.00809    1.64762
  6 O     0.00000   -0.00656   -1.37031
  7 Ti    0.00000   -0.00507    1.85773
  8 Ti   -0.00000    0.00209   -1.63990
  9 O    -0.96510   -0.02645    0.27368
 10 O     0.96510   -0.02645    0.27368
 11 O     0.00000   -0.05837   -0.74327
 12 O    -0.00000    0.00697   -0.00002
 13 Ti    0.00000   -0.00528    0.04683
 14 Ti   -0.00000    0.01078    0.00242
 15 O    -0.02577    0.04935   -0.03344
 16 O     0.02577    0.04935   -0.03344
 17 O     0.00000   -0.05968   -0.05465
 18 O     0.00000   -0.12577    0.00677
 19 Ti    0.00000   -0.02519    0.04710
 20 Ti   -0.00000    0.03711    0.04477
 21 O    -0.02138    0.04674   -0.01563
 22 O     0.02138    0.04674   -0.01563
 23 O     0.00000   -0.00975   -0.03675
 24 O     0.00000   -0.00117    2.33890
 25 Ti   -0.00000    0.00246   -3.84346
 26 Ti    0.00000   -0.00003    2.86352
 27 O    -2.45552   -0.00056   -0.90794
 28 O     2.45552   -0.00056   -0.90794
 29 O     0.00000   -0.00717    1.64356
 30 O     0.00000   -0.00411   -1.37381
 31 Ti   -0.00000    0.02036    1.87166
 32 Ti    0.00000   -0.00975   -1.63823
 33 O    -0.96812   -0.02974    0.27110
 34 O     0.96812   -0.02974    0.27110
 35 O     0.00000   -0.05506   -0.77178
 36 O     0.00000   -0.03587    0.02633
 37 Ti   -0.00000    0.00190   -0.00844
 38 Ti    0.00000   -0.02411    0.00147
 39 O    -0.01864    0.05012   -0.04007
 40 O     0.01864    0.05012   -0.04007
 41 O     0.00000   -0.00476    0.00580
 42 O    -0.00000    0.00535   -0.02520
 43 Ti   -0.00000    0.03150    0.07481
 44 Ti   -0.00000    0.02413    0.02753
 45 O     0.04358    0.05745   -0.05553
 46 O    -0.04358    0.05745   -0.05553
 47 O     0.00000   -0.06342    0.00604
 48 O     0.00000   -0.00068    2.33912
 49 Ti   -0.00000    0.00037   -3.84320
 50 Ti    0.00000   -0.00041    2.86258
 51 O    -2.45558    0.00015   -0.90798
 52 O     2.45558    0.00015   -0.90798
 53 O     0.00000   -0.00690    1.64579
 54 O    -0.00000    0.00012   -1.37119
 55 Ti    0.00000   -0.01750    1.87314
 56 Ti    0.00000   -0.01401   -1.65420
 57 O    -0.96722   -0.02324    0.26949
 58 O     0.96722   -0.02324    0.26949
 59 O     0.00000   -0.04903   -0.75237
 60 O    -0.00000    0.01894   -0.00711
 61 Ti    0.00000   -0.01566    0.04168
 62 Ti    0.00000   -0.01223    0.04064
 63 O    -0.04597    0.02895   -0.01657
 64 O     0.04597    0.02895   -0.01657
 65 O     0.00000   -0.08030   -0.04016
 66 O     0.00000   -0.01582    0.01286
 67 Ti   -0.00000    0.01655    0.02214
 68 Ti    0.00000   -0.01196    0.03356
 69 O     0.00146   -0.00527    0.02818
 70 O    -0.00146   -0.00527    0.02818
 71 O     0.00000   -0.02935    0.02103
 72 O    -0.00000    0.18976   -0.13458
 73 N     0.00000   -0.32565    0.33715
 74 O     0.00000   -0.18647    0.65353
 75 N    -0.00000    0.38880   -0.80362

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
                  N               
            O   O                 
                N                 
          OTi   O   TiO           
            O                     
        OTi   O   TiO             
          O     Ti                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          O    Ti   Oi            
           Ti   O     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    1.452248   16.694528    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.042084   17.883649    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.455265   18.133554    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304277   -0.035665   17.997892    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253072   -0.035665   17.997892    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.442742   19.310995    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.490333   20.011135    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.135401   21.539995    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.415874   21.135990    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507056   -0.073809   21.498694    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050293   -0.073809   21.498694    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.402364   22.632785    ( 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    4.435750   16.694559    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.937862   17.889884    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438237   18.137786    ( 0.0000,  0.0000,  0.0000)
  39 O      1.305032    2.944157   17.995801    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252317    2.944157   17.995801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.422751   19.309183    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.454598   20.014430    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.845045   21.537593    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.399582   21.135904    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504306    2.907726   21.503254    ( 0.0000,  0.0000,  0.0000)
  46 O      2.053043    2.907726   21.503254    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.389738   22.632098    ( 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    7.416473   16.693799    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.920012   17.881808    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420510   18.133418    ( 0.0000,  0.0000,  0.0000)
  63 O      1.305126    5.928260   17.998198    ( 0.0000,  0.0000,  0.0000)
  64 O      5.252224    5.928260   17.998198    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.411179   19.306652    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.438726   20.010474    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.828676   21.540826    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.383172   21.127974    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505932    5.895011   21.497239    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051418    5.895011   21.497239    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.370027   22.627660    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.098759   26.016287    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.606819   24.975295    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.242932   25.952652    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.656234   24.962996    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:57:10  -2.20   +inf  -622.220764    4      1      
iter:   2  02:59:39  -2.74  -2.86  -622.284127    4      1      
iter:   3  03:02:09  -3.49  -3.14  -622.263871    3      1      
iter:   4  03:04:39  -3.13  -3.25  -622.218157    5      1      
iter:   5  03:07:09  -3.38  -2.93  -622.260457    4      1      
iter:   6  03:09:39  -3.75  -3.46  -622.269570    3      1      
iter:   7  03:12:09  -4.29  -3.38  -622.263204    3      1      
iter:   8  03:14:39  -4.21  -3.46  -622.244063    3      1      
iter:   9  03:17:08  -4.35  -3.72  -622.237313    3      1      
iter:  10  03:19:37  -4.71  -3.84  -622.239458    2      1      
iter:  11  03:22:07  -4.73  -3.97  -622.232706    3      1      
iter:  12  03:24:36  -5.39  -4.05  -622.236361    3      1      
iter:  13  03:27:05  -5.52  -4.09  -622.234324    3      1      
iter:  14  03:29:35  -5.79  -4.29  -622.235046    2      1      
iter:  15  03:32:05  -6.08  -4.27  -622.234588    2      1      
iter:  16  03:34:34  -6.00  -4.41  -622.234282    2      1      
iter:  17  03:37:04  -6.63  -4.67  -622.234278    2      1      
iter:  18  03:39:35  -6.73  -4.73  -622.234228    2      1      
iter:  19  03:42:04  -6.92  -4.98  -622.234234    2      1      
iter:  20  03:44:34  -7.24  -5.08  -622.234267    1      1      
iter:  21  03:47:01  -7.19  -5.17  -622.234291    2      1      
iter:  22  03:49:24  -7.61  -5.26  -622.234271    2      1      

Converged after 22 iterations.

Dipole moment: (-53.307470, -13.655823, 0.692508) |e|*Ang

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

Kinetic:       +667.616916
Potential:     -828.005483
External:        +0.000000
XC:            -493.908623
Entropy (-ST):   -0.279821
Local:          +32.202830
--------------------------
Free energy:   -622.374182
Extrapolated:  -622.234271

Fermi level: -5.30426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.29741    0.22221
  0   298     -5.39801    0.15969
  0   299     -5.18478    0.05165
  0   300     -5.08303    0.02192

  1   297     -6.32405    0.44443
  1   298     -5.39439    0.31610
  1   299     -5.18451    0.10308
  1   300     -4.87039    0.00573



Forces in eV/Ang:
  0 O     0.00000   -0.00100    2.33900
  1 Ti   -0.00000    0.00065   -3.84306
  2 Ti    0.00000   -0.00012    2.86223
  3 O    -2.45612   -0.00014   -0.90820
  4 O     2.45612   -0.00014   -0.90820
  5 O     0.00000   -0.00792    1.64399
  6 O     0.00000   -0.00562   -1.36999
  7 Ti   -0.00000    0.00168    1.85561
  8 Ti    0.00000   -0.00143   -1.63756
  9 O    -0.96255   -0.02749    0.27017
 10 O     0.96255   -0.02749    0.27017
 11 O     0.00000   -0.05599   -0.75341
 12 O    -0.00000    0.00654    0.01850
 13 Ti    0.00000   -0.01719    0.02269
 14 Ti   -0.00000    0.01638    0.00446
 15 O    -0.04181    0.01814   -0.02055
 16 O     0.04181    0.01814   -0.02055
 17 O     0.00000   -0.03415   -0.06858
 18 O     0.00000   -0.11523    0.02492
 19 Ti    0.00000   -0.01522    0.02117
 20 Ti   -0.00000    0.07302    0.02245
 21 O    -0.00916    0.01600    0.01753
 22 O     0.00916    0.01600    0.01753
 23 O    -0.00000    0.01112   -0.06000
 24 O     0.00000   -0.00113    2.33893
 25 Ti   -0.00000    0.00144   -3.84284
 26 Ti    0.00000   -0.00008    2.86282
 27 O    -2.45608   -0.00033   -0.90815
 28 O     2.45608   -0.00033   -0.90815
 29 O     0.00000   -0.00718    1.64327
 30 O     0.00000   -0.00303   -1.37180
 31 Ti   -0.00000    0.00919    1.86682
 32 Ti    0.00000   -0.01178   -1.63749
 33 O    -0.96590   -0.02757    0.26932
 34 O     0.96590   -0.02757    0.26932
 35 O     0.00000   -0.05123   -0.76029
 36 O     0.00000   -0.02543    0.02092
 37 Ti   -0.00000    0.01555   -0.01234
 38 Ti    0.00000   -0.02073    0.01833
 39 O    -0.05779    0.05034   -0.01628
 40 O     0.05779    0.05034   -0.01628
 41 O     0.00000   -0.01049    0.00008
 42 O    -0.00000    0.06298   -0.03857
 43 Ti   -0.00000    0.02850    0.07037
 44 Ti   -0.00000    0.01957   -0.00600
 45 O     0.05720    0.04270   -0.03512
 46 O    -0.05720    0.04270   -0.03512
 47 O     0.00000   -0.07394   -0.03820
 48 O     0.00000   -0.00093    2.33892
 49 Ti   -0.00000    0.00124   -3.84281
 50 Ti    0.00000   -0.00025    2.86219
 51 O    -2.45612    0.00002   -0.90819
 52 O     2.45612    0.00002   -0.90819
 53 O     0.00000   -0.00740    1.64293
 54 O     0.00000   -0.00191   -1.36989
 55 Ti    0.00000   -0.01325    1.86336
 56 Ti    0.00000   -0.00906   -1.64597
 57 O    -0.96396   -0.02541    0.26887
 58 O     0.96396   -0.02541    0.26887
 59 O     0.00000   -0.05088   -0.74872
 60 O    -0.00000    0.01150    0.01096
 61 Ti    0.00000   -0.00872    0.03333
 62 Ti    0.00000   -0.01301    0.05371
 63 O    -0.05959    0.00470   -0.01896
 64 O     0.05959    0.00470   -0.01896
 65 O     0.00000   -0.05498   -0.05336
 66 O    -0.00000    0.04934    0.00599
 67 Ti   -0.00000    0.00960    0.01335
 68 Ti   -0.00000    0.00662    0.00602
 69 O     0.00187   -0.02154    0.03770
 70 O    -0.00187   -0.02154    0.03770
 71 O     0.00000   -0.01889    0.01394
 72 O    -0.00000    0.05136    0.19264
 73 N     0.00000   -0.24166    0.00046
 74 O     0.00000   -0.07462    0.83895
 75 N    -0.00000    0.23903   -0.95545

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
                  N               
            O   O                 
                N                 
          OTi   O   TiO           
            O                     
        OTi   O   TiO             
          O     Ti                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          O    Ti   Oi            
           Ti   O     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    1.451151   16.693399    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.042254   17.885573    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.454435   18.133911    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304501   -0.032663   17.995800    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252849   -0.032663   17.995800    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.437893   19.311126    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.483767   20.010970    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.135696   21.541863    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.413914   21.137023    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507129   -0.070047   21.496391    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050221   -0.070047   21.496391    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.400703   22.634391    ( 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    4.434244   16.695086    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.936007   17.889568    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437320   18.135742    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306138    2.945461   17.992881    ( 0.0000,  0.0000,  0.0000)
  40 O      5.251211    2.945461   17.992881    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.422231   19.310668    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.450823   20.014286    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.846153   21.540118    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.398925   21.137352    ( 0.0000,  0.0000,  0.0000)
  45 O      4.505098    2.910611   21.501725    ( 0.0000,  0.0000,  0.0000)
  46 O      2.052251    2.910611   21.501725    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.389622   22.634876    ( 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    7.416630   16.693517    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.918882   17.881950    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420300   18.132403    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304903    5.930525   17.998173    ( 0.0000,  0.0000,  0.0000)
  64 O      5.252446    5.930525   17.998173    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.407425   19.307496    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.434840   20.010181    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.828958   21.540742    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.381262   21.128798    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506478    5.897886   21.497106    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050871    5.897886   21.497106    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.368762   22.628934    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.119838   25.982291    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.636541   24.948580    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.256310   25.928389    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.681174   24.934958    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:54:52  -1.88   +inf  -622.267972    4      1      
iter:   2  03:57:22  -2.38  -2.66  -622.334802    33     1      
iter:   3  03:59:51  -3.15  -2.97  -622.303147    3      1      
iter:   4  04:02:21  -2.76  -3.06  -622.231806    33     1      
iter:   5  04:04:50  -3.15  -2.82  -622.272186    4      1      
iter:   6  04:07:20  -3.61  -3.40  -622.279898    3      1      
iter:   7  04:09:50  -3.98  -3.36  -622.275206    3      1      
iter:   8  04:12:20  -3.88  -3.42  -622.248062    4      1      
iter:   9  04:14:49  -3.89  -3.66  -622.232863    3      1      
iter:  10  04:17:19  -4.23  -3.64  -622.259425    3      1      
iter:  11  04:19:49  -4.42  -3.64  -622.242958    3      1      
iter:  12  04:22:18  -4.32  -3.92  -622.230962    3      1      
iter:  13  04:24:48  -5.19  -3.69  -622.235287    3      1      
iter:  14  04:27:18  -5.49  -3.89  -622.237999    3      1      
iter:  15  04:29:47  -5.29  -4.05  -622.240736    3      1      
iter:  16  04:32:16  -5.68  -4.30  -622.238578    3      1      
iter:  17  04:34:46  -6.30  -4.45  -622.238943    2      1      
iter:  18  04:37:16  -6.01  -4.49  -622.238686    2      1      
iter:  19  04:39:45  -6.42  -4.70  -622.238868    2      1      
iter:  20  04:42:09  -7.11  -4.82  -622.238892    2      1      
iter:  21  04:44:33  -6.69  -4.87  -622.238893    2      1      
iter:  22  04:46:57  -7.33  -5.05  -622.238909    2      1      
iter:  23  04:49:21  -7.35  -5.09  -622.238939    2      1      
iter:  24  04:51:45  -7.42  -5.26  -622.238941    2      1      

Converged after 24 iterations.

Dipole moment: (-53.308864, -14.719677, 0.701276) |e|*Ang

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

Kinetic:       +667.755768
Potential:     -828.085146
External:        +0.000000
XC:            -493.965287
Entropy (-ST):   -0.278480
Local:          +32.194963
--------------------------
Free energy:   -622.378181
Extrapolated:  -622.238941

Fermi level: -5.29733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.28942    0.22221
  0   298     -5.39251    0.16033
  0   299     -5.17638    0.05106
  0   300     -5.07528    0.02176

  1   297     -6.31603    0.44443
  1   298     -5.38885    0.31736
  1   299     -5.17612    0.10192
  1   300     -4.86269    0.00568



Forces in eV/Ang:
  0 O     0.00000   -0.00078    2.33787
  1 Ti   -0.00000    0.00091   -3.84046
  2 Ti    0.00000   -0.00026    2.86286
  3 O    -2.45616   -0.00025   -0.90865
  4 O     2.45616   -0.00025   -0.90865
  5 O     0.00000   -0.00769    1.64019
  6 O     0.00000   -0.00451   -1.37046
  7 Ti   -0.00000    0.00853    1.85885
  8 Ti    0.00000   -0.00581   -1.63257
  9 O    -0.96083   -0.02874    0.26756
 10 O     0.96083   -0.02874    0.26756
 11 O     0.00000   -0.05305   -0.76567
 12 O    -0.00000    0.00966    0.04085
 13 Ti    0.00000   -0.02698   -0.00944
 14 Ti   -0.00000    0.01849    0.01274
 15 O    -0.04596   -0.01439   -0.00518
 16 O     0.04596   -0.01439   -0.00518
 17 O    -0.00000    0.00163   -0.04469
 18 O     0.00000   -0.08675    0.05336
 19 Ti   -0.00000    0.00230   -0.01316
 20 Ti   -0.00000    0.10899   -0.01129
 21 O     0.00171   -0.02360    0.04584
 22 O    -0.00171   -0.02360    0.04584
 23 O    -0.00000    0.02500   -0.06328
 24 O     0.00000   -0.00108    2.33815
 25 Ti   -0.00000    0.00009   -3.84125
 26 Ti    0.00000   -0.00013    2.86273
 27 O    -2.45602   -0.00007   -0.90856
 28 O     2.45602   -0.00007   -0.90856
 29 O     0.00000   -0.00725    1.64371
 30 O     0.00000   -0.00194   -1.37044
 31 Ti    0.00000   -0.00280    1.86656
 32 Ti    0.00000   -0.01398   -1.63610
 33 O    -0.96451   -0.02498    0.26870
 34 O     0.96451   -0.02498    0.26870
 35 O     0.00000   -0.04667   -0.75025
 36 O     0.00000   -0.00863    0.01499
 37 Ti   -0.00000    0.02299   -0.01734
 38 Ti    0.00000   -0.01214    0.03085
 39 O    -0.08240    0.04832    0.01630
 40 O     0.08240    0.04832    0.01630
 41 O     0.00000   -0.01589   -0.00394
 42 O    -0.00000    0.09402   -0.03577
 43 Ti   -0.00000    0.01563    0.04631
 44 Ti   -0.00000    0.01619   -0.03837
 45 O     0.05090    0.01814   -0.01038
 46 O    -0.05090    0.01814   -0.01038
 47 O     0.00000   -0.07474   -0.07022
 48 O     0.00000   -0.00126    2.33786
 49 Ti   -0.00000    0.00239   -3.84152
 50 Ti    0.00000   -0.00005    2.86246
 51 O    -2.45605   -0.00014   -0.90861
 52 O     2.45605   -0.00014   -0.90861
 53 O     0.00000   -0.00804    1.63997
 54 O     0.00000   -0.00415   -1.36939
 55 Ti    0.00000   -0.00835    1.85842
 56 Ti    0.00000   -0.00330   -1.63435
 57 O    -0.96175   -0.02829    0.26995
 58 O     0.96175   -0.02829    0.26995
 59 O     0.00000   -0.05307   -0.74617
 60 O     0.00000   -0.00192    0.03265
 61 Ti   -0.00000    0.00365    0.01792
 62 Ti    0.00000   -0.01012    0.05831
 63 O    -0.05829   -0.01879   -0.02103
 64 O     0.05829   -0.01879   -0.02103
 65 O     0.00000   -0.02409   -0.04813
 66 O    -0.00000    0.09714    0.00564
 67 Ti    0.00000    0.00048    0.00215
 68 Ti   -0.00000    0.03508   -0.02426
 69 O     0.00077   -0.04344    0.04460
 70 O    -0.00077   -0.04344    0.04460
 71 O     0.00000   -0.01338    0.00864
 72 O    -0.00000    0.04438    0.33997
 73 N     0.00000   -0.14027   -0.31482
 74 O    -0.00000    0.08895    1.02032
 75 N    -0.00000    0.09936   -1.23010

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
                  N               
            O   O                 
                N                 
          OTi   O   TiO           
            O                     
        OTi   O   TiO             
          O     Ti                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          O    Ti   Oi            
           Ti   O     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    1.450221   16.692562    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.042532   17.886892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453818   18.134326    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304616   -0.030530   17.994250    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252733   -0.030530   17.994250    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.434188   19.311240    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.478988   20.011082    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.135732   21.543135    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.412316   21.137732    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507244   -0.067348   21.494615    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050105   -0.067348   21.494615    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.399488   22.635661    ( 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    4.433044   16.695450    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.934455   17.889351    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436581   18.134234    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306832    2.946380   17.990668    ( 0.0000,  0.0000,  0.0000)
  40 O      5.250517    2.946380   17.990668    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.421543   19.311826    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.447956   20.014102    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.847114   21.542295    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.398088   21.138371    ( 0.0000,  0.0000,  0.0000)
  45 O      4.505731    2.912643   21.500857    ( 0.0000,  0.0000,  0.0000)
  46 O      2.051618    2.912643   21.500857    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.389811   22.636792    ( 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    7.416587   16.693325    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.917898   17.881938    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420143   18.131584    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304699    5.932050   17.998187    ( 0.0000,  0.0000,  0.0000)
  64 O      5.252650    5.932050   17.998187    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.404663   19.307952    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.432074   20.009800    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.829306   21.540369    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.379627   21.129108    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506904    5.899971   21.496832    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050445    5.899971   21.496832    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.367896   22.629734    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.141555   25.950507    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.665814   24.921320    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.269168   25.904870    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.702304   24.908593    ( 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  05:21:57  -1.93   +inf  -622.233260    4      1      
iter:   2  05:24:27  -2.61  -2.86  -622.293363    4      1      
iter:   3  05:26:57  -3.31  -3.12  -622.272115    3      1      
iter:   4  05:29:26  -2.84  -3.22  -622.248783    5      1      
iter:   5  05:31:56  -3.21  -2.74  -622.261668    3      1      
iter:   6  05:34:26  -3.73  -3.52  -622.268100    3      1      
iter:   7  05:36:58  -4.22  -3.45  -622.259879    3      1      
iter:   8  05:39:27  -4.21  -3.58  -622.245831    3      1      
iter:   9  05:41:57  -4.20  -3.80  -622.233188    3      1      
iter:  10  05:44:27  -4.42  -3.70  -622.253096    3      1      
iter:  11  05:46:57  -4.81  -3.79  -622.243900    3      1      
iter:  12  05:49:27  -4.75  -4.01  -622.236061    3      1      
iter:  13  05:51:57  -5.31  -3.97  -622.235952    2      1      
iter:  14  05:54:26  -5.73  -4.00  -622.238162    3      1      
iter:  15  05:56:56  -5.70  -4.24  -622.240002    3      1      
iter:  16  05:59:26  -6.17  -4.48  -622.239704    2      1      
iter:  17  06:01:56  -6.32  -4.57  -622.239019    2      1      
iter:  18  06:04:26  -6.70  -4.74  -622.239619    2      1      
iter:  19  06:06:53  -6.72  -4.82  -622.239477    2      1      
iter:  20  06:09:16  -7.13  -5.04  -622.239485    2      1      
iter:  21  06:11:41  -7.46  -5.11  -622.239517    2      1      

Converged after 21 iterations.

Dipole moment: (-53.309815, -15.469718, 0.699130) |e|*Ang

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

Kinetic:       +667.788371
Potential:     -828.084584
External:        +0.000000
XC:            -493.991136
Entropy (-ST):   -0.276972
Local:          +32.186317
--------------------------
Free energy:   -622.378004
Extrapolated:  -622.239517

Fermi level: -5.30129

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.29126    0.22221
  0   298     -5.39761    0.16084
  0   299     -5.17951    0.05074
  0   300     -5.07760    0.02144

  1   297     -6.31784    0.44443
  1   298     -5.39391    0.31836
  1   299     -5.17926    0.10128
  1   300     -4.86492    0.00559



Forces in eV/Ang:
  0 O     0.00000   -0.00064    2.33793
  1 Ti   -0.00000    0.00113   -3.83900
  2 Ti    0.00000   -0.00035    2.86491
  3 O    -2.45756   -0.00034   -0.90839
  4 O     2.45756   -0.00034   -0.90839
  5 O     0.00000   -0.00756    1.63676
  6 O     0.00000   -0.00377   -1.37301
  7 Ti   -0.00000    0.01427    1.86117
  8 Ti    0.00000   -0.00881   -1.62885
  9 O    -0.95951   -0.02980    0.26447
 10 O     0.95951   -0.02980    0.26447
 11 O     0.00000   -0.05125   -0.77781
 12 O    -0.00000    0.01410    0.05448
 13 Ti    0.00000   -0.03257   -0.03291
 14 Ti   -0.00000    0.01732    0.01932
 15 O    -0.04552   -0.03425    0.00352
 16 O     0.04552   -0.03425    0.00352
 17 O    -0.00000    0.02541   -0.02904
 18 O     0.00000   -0.03151    0.06668
 19 Ti   -0.00000    0.01470   -0.03773
 20 Ti   -0.00000    0.12907   -0.03235
 21 O     0.00919   -0.05227    0.05561
 22 O    -0.00919   -0.05227    0.05561
 23 O    -0.00000    0.03327   -0.06497
 24 O     0.00000   -0.00104    2.33846
 25 Ti    0.00000   -0.00088   -3.84050
 26 Ti    0.00000   -0.00018    2.86425
 27 O    -2.45736    0.00012   -0.90828
 28 O     2.45736    0.00012   -0.90828
 29 O     0.00000   -0.00730    1.64346
 30 O     0.00000   -0.00102   -1.37172
 31 Ti    0.00000   -0.01200    1.86655
 32 Ti    0.00000   -0.01598   -1.63539
 33 O    -0.96351   -0.02324    0.26703
 34 O     0.96351   -0.02324    0.26703
 35 O     0.00000   -0.04348   -0.74599
 36 O    -0.00000    0.00303    0.00713
 37 Ti   -0.00000    0.03040   -0.02394
 38 Ti    0.00000   -0.00485    0.03824
 39 O    -0.09292    0.04890    0.03640
 40 O     0.09292    0.04890    0.03640
 41 O     0.00000   -0.01978   -0.00997
 42 O    -0.00000    0.09402   -0.03522
 43 Ti   -0.00000    0.00717    0.02809
 44 Ti   -0.00000    0.01646   -0.05970
 45 O     0.04441    0.00032   -0.00172
 46 O    -0.04441    0.00032   -0.00172
 47 O     0.00000   -0.07932   -0.08926
 48 O     0.00000   -0.00150    2.33797
 49 Ti   -0.00000    0.00319   -3.84099
 50 Ti   -0.00000    0.00010    2.86421
 51 O    -2.45739   -0.00024   -0.90833
 52 O     2.45739   -0.00024   -0.90833
 53 O     0.00000   -0.00854    1.63733
 54 O     0.00000   -0.00584   -1.37121
 55 Ti    0.00000   -0.00501    1.85427
 56 Ti   -0.00000    0.00094   -1.62641
 57 O    -0.95998   -0.03034    0.26929
 58 O     0.95998   -0.03034    0.26929
 59 O     0.00000   -0.05476   -0.74694
 60 O     0.00000   -0.01134    0.04320
 61 Ti   -0.00000    0.01285    0.00808
 62 Ti    0.00000   -0.01067    0.06148
 63 O    -0.05631   -0.03279   -0.02423
 64 O     0.05631   -0.03279   -0.02423
 65 O     0.00000   -0.00423   -0.04145
 66 O    -0.00000    0.10993    0.00283
 67 Ti    0.00000   -0.00202   -0.00650
 68 Ti   -0.00000    0.05412   -0.04432
 69 O    -0.00144   -0.05994    0.04452
 70 O     0.00144   -0.05994    0.04452
 71 O     0.00000   -0.01262    0.00216
 72 O    -0.00000    0.02317    0.50520
 73 N     0.00000   -0.18651   -0.48331
 74 O    -0.00000    0.17873    1.17017
 75 N    -0.00000    0.01552   -1.28231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.450073   16.692965    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.043171   17.888291    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453508   18.134880    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303822   -0.028452   17.992306    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253528   -0.028452   17.992306    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.430512   19.310738    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.471814   20.012257    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.135834   21.544103    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.414174   21.138104    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507198   -0.065006   21.494111    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050151   -0.065006   21.494111    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.398605   22.635233    ( 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    4.431874   16.696232    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.933780   17.888433    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435719   18.133346    ( 0.0000,  0.0000,  0.0000)
  39 O      1.305897    2.948896   17.988988    ( 0.0000,  0.0000,  0.0000)
  40 O      5.251452    2.948896   17.988988    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.421028   19.312620    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.447014   20.013347    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.848175   21.544685    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.398714   21.138399    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507404    2.915388   21.498686    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049945    2.915388   21.498686    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.387167   22.637201    ( 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    7.416856   16.694107    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.917371   17.882788    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419675   18.132437    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303242    5.933604   17.997374    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254107    5.933604   17.997374    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.401039   19.307976    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.430702   20.009964    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.829504   21.540737    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.379807   21.129661    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507290    5.900904   21.498035    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050060    5.900904   21.498035    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.366086   22.631124    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.148030   25.930588    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.681936   24.901850    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.285395   25.889050    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.722780   24.892083    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:41:05  -2.23   +inf  -622.250954    3      1      
iter:   2  06:43:36  -3.07  -3.40  -622.244290    3      1      
iter:   3  06:46:06  -3.53  -3.46  -622.237247    3      1      
iter:   4  06:48:37  -3.73  -3.63  -622.241774    3      1      
iter:   5  06:51:08  -4.06  -3.74  -622.240383    3      1      
iter:   6  06:53:40  -4.33  -3.80  -622.237508    3      1      
iter:   7  06:56:11  -4.27  -3.94  -622.240378    3      1      
iter:   8  06:58:42  -4.81  -4.09  -622.239119    2      1      
iter:   9  07:01:12  -5.21  -4.42  -622.239146    2      1      
iter:  10  07:03:42  -5.67  -4.45  -622.239131    2      1      
iter:  11  07:06:12  -5.68  -4.49  -622.239282    1      1      
iter:  12  07:08:42  -5.97  -4.66  -622.239246    2      1      
iter:  13  07:11:12  -6.31  -4.79  -622.239219    2      1      
iter:  14  07:13:42  -6.43  -4.90  -622.239159    1      1      
iter:  15  07:16:12  -6.77  -5.20  -622.239154    2      1      
iter:  16  07:18:43  -6.95  -5.25  -622.239166    2      1      
iter:  17  07:21:13  -7.10  -5.41  -622.239163    1      1      
iter:  18  07:23:42  -7.26  -5.48  -622.239153    2      1      
iter:  19  07:26:11  -7.46  -5.60  -622.239156    1      1      

Converged after 19 iterations.

Dipole moment: (-53.309293, -16.131819, 0.695120) |e|*Ang

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

Kinetic:       +667.327000
Potential:     -827.724122
External:        +0.000000
XC:            -493.891261
Entropy (-ST):   -0.275839
Local:          +32.187147
--------------------------
Free energy:   -622.377075
Extrapolated:  -622.239156

Fermi level: -5.30778

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.29497    0.22221
  0   298     -5.40461    0.16106
  0   299     -5.18611    0.05078
  0   300     -5.08164    0.02097

  1   297     -6.32157    0.44443
  1   298     -5.40085    0.31876
  1   299     -5.18586    0.10136
  1   300     -4.86889    0.00545



Forces in eV/Ang:
  0 O     0.00000   -0.00058    2.33764
  1 Ti   -0.00000    0.00129   -3.83884
  2 Ti    0.00000   -0.00039    2.86671
  3 O    -2.45733   -0.00035   -0.90885
  4 O     2.45733   -0.00035   -0.90885
  5 O     0.00000   -0.00732    1.63705
  6 O     0.00000   -0.00286   -1.37633
  7 Ti   -0.00000    0.01306    1.87129
  8 Ti    0.00000   -0.01169   -1.62858
  9 O    -0.96282   -0.02962    0.26473
 10 O     0.96282   -0.02962    0.26473
 11 O     0.00000   -0.04808   -0.78691
 12 O    -0.00000    0.01550    0.05418
 13 Ti    0.00000   -0.02784   -0.05336
 14 Ti   -0.00000    0.01057    0.03567
 15 O    -0.02290   -0.05168    0.01865
 16 O     0.02290   -0.05168    0.01865
 17 O    -0.00000    0.06082    0.00339
 18 O    -0.00000    0.08597    0.02888
 19 Ti   -0.00000    0.02597   -0.05362
 20 Ti   -0.00000    0.11056   -0.04135
 21 O     0.00639   -0.07883    0.05782
 22 O    -0.00639   -0.07883    0.05782
 23 O    -0.00000    0.03357   -0.03698
 24 O     0.00000   -0.00100    2.33831
 25 Ti    0.00000   -0.00141   -3.84073
 26 Ti    0.00000   -0.00021    2.86577
 27 O    -2.45710    0.00022   -0.90874
 28 O     2.45710    0.00022   -0.90874
 29 O     0.00000   -0.00747    1.64524
 30 O     0.00000   -0.00113   -1.37442
 31 Ti    0.00000   -0.01587    1.87234
 32 Ti    0.00000   -0.01610   -1.63770
 33 O    -0.96589   -0.02240    0.26788
 34 O     0.96589   -0.02240    0.26788
 35 O     0.00000   -0.04133   -0.75226
 36 O    -0.00000    0.02034   -0.00396
 37 Ti   -0.00000    0.02695   -0.02031
 38 Ti   -0.00000    0.01074    0.03934
 39 O    -0.05942    0.02021    0.05368
 40 O     0.05942    0.02021    0.05368
 41 O     0.00000   -0.01732   -0.02205
 42 O    -0.00000    0.09422   -0.01313
 43 Ti    0.00000   -0.01614   -0.01566
 44 Ti   -0.00000    0.02051   -0.05531
 45 O     0.00412   -0.02849    0.01089
 46 O    -0.00412   -0.02849    0.01089
 47 O     0.00000   -0.03890   -0.07183
 48 O     0.00000   -0.00162    2.33771
 49 Ti   -0.00000    0.00358   -3.84133
 50 Ti   -0.00000    0.00019    2.86597
 51 O    -2.45711   -0.00033   -0.90877
 52 O     2.45711   -0.00033   -0.90877
 53 O     0.00000   -0.00874    1.63801
 54 O     0.00000   -0.00659   -1.37462
 55 Ti    0.00000   -0.00009    1.86154
 56 Ti   -0.00000    0.00314   -1.62163
 57 O    -0.96328   -0.03177    0.27113
 58 O     0.96328   -0.03177    0.27113
 59 O     0.00000   -0.05468   -0.75721
 60 O     0.00000   -0.02324    0.04340
 61 Ti   -0.00000    0.02112   -0.00610
 62 Ti    0.00000   -0.00764    0.04535
 63 O    -0.02062   -0.03889   -0.01983
 64 O     0.02062   -0.03889   -0.01983
 65 O    -0.00000    0.01889   -0.01572
 66 O    -0.00000    0.10652    0.01869
 67 Ti    0.00000   -0.00517   -0.01193
 68 Ti   -0.00000    0.06872   -0.04051
 69 O    -0.01168   -0.06444    0.03842
 70 O     0.01168   -0.06444    0.03842
 71 O     0.00000   -0.00991   -0.01294
 72 O    -0.00000    0.24081    0.15316
 73 N     0.00000   -0.38827   -0.13020
 74 O    -0.00000    0.28248    1.30590
 75 N     0.00000   -0.15242   -1.30312

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.451007   16.694780    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.044369   17.889096    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453917   18.136137    ( 0.0000,  0.0000,  0.0000)
  15 O      1.301941   -0.027520   17.990700    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255408   -0.027520   17.990700    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.428374   19.309554    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.465934   20.014303    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.135417   21.543939    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.419535   21.138120    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506479   -0.064521   21.495308    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050870   -0.064521   21.495308    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.398394   22.633018    ( 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    4.430754   16.697334    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.933908   17.886924    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.434781   18.133863    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303251    2.952215   17.988473    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254098    2.952215   17.988473    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.419892   19.312475    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.449432   20.012270    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.849361   21.547082    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.400298   21.137393    ( 0.0000,  0.0000,  0.0000)
  45 O      4.509366    2.917613   21.496106    ( 0.0000,  0.0000,  0.0000)
  46 O      2.047984    2.917613   21.496106    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.383014   22.635272    ( 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    7.416909   16.695445    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.917132   17.884437    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418871   18.135116    ( 0.0000,  0.0000,  0.0000)
  63 O      1.300675    5.934024   17.995801    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256675    5.934024   17.995801    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.397470   19.306557    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.432476   20.011365    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.830207   21.540786    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.381648   21.129788    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507258    5.899170   21.500320    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050092    5.899170   21.500320    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.363828   22.631985    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.155970   25.904854    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.692605   24.886076    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.310715   25.872925    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.742455   24.878530    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:37:34  -2.08   +inf  -622.257997    5      1      
iter:   2  07:40:04  -2.49  -2.69  -622.320325    33     1      
iter:   3  07:42:34  -3.23  -3.00  -622.292281    3      1      
iter:   4  07:45:03  -3.12  -3.09  -622.224411    5      1      
iter:   5  07:47:34  -3.58  -3.32  -622.250798    3      1      
iter:   6  07:50:04  -3.94  -3.52  -622.260903    3      1      
iter:   7  07:52:34  -4.07  -3.44  -622.251678    3      1      
iter:   8  07:55:04  -3.95  -3.59  -622.229039    4      1      
iter:   9  07:57:34  -4.33  -3.66  -622.247953    3      1      
iter:  10  08:00:04  -4.62  -3.72  -622.238605    3      1      
iter:  11  08:02:35  -4.75  -4.14  -622.234735    3      1      
iter:  12  08:05:05  -5.32  -4.24  -622.237093    3      1      
iter:  13  08:07:36  -5.25  -4.31  -622.234611    3      1      
iter:  14  08:10:07  -5.59  -4.32  -622.236200    3      1      
iter:  15  08:12:37  -5.85  -4.58  -622.236312    2      1      
iter:  16  08:15:07  -6.02  -4.68  -622.236293    2      1      
iter:  17  08:17:36  -6.20  -4.91  -622.236264    2      1      
iter:  18  08:20:05  -6.26  -4.98  -622.236269    2      1      
iter:  19  08:22:35  -6.51  -5.02  -622.236284    2      1      
iter:  20  08:25:04  -6.70  -5.17  -622.236293    2      1      
iter:  21  08:27:28  -6.81  -5.27  -622.236300    1      1      
iter:  22  08:29:52  -6.79  -5.27  -622.236300    2      1      
iter:  23  08:32:16  -6.74  -5.27  -622.236304    2      1      
iter:  24  08:34:40  -7.09  -5.24  -622.236300    2      1      
iter:  25  08:37:03  -7.19  -5.24  -622.236300    2      1      
iter:  26  08:39:27  -7.35  -5.25  -622.236295    2      1      
iter:  27  08:41:51  -6.97  -5.25  -622.236301    2      1      
iter:  28  08:44:15  -7.28  -5.17  -622.236299    2      1      
iter:  29  08:46:38  -7.80  -5.20  -622.236285    2      1      

Converged after 29 iterations.

Dipole moment: (-53.306526, -16.305626, 0.721126) |e|*Ang

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

Kinetic:       +668.523359
Potential:     -828.680663
External:        +0.000000
XC:            -494.124744
Entropy (-ST):   -0.277746
Local:          +32.184636
--------------------------
Free energy:   -622.375158
Extrapolated:  -622.236285

Fermi level: -5.28158

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.27096    0.22221
  0   298     -5.37752    0.16067
  0   299     -5.16026    0.05092
  0   300     -5.05644    0.02116

  1   297     -6.29771    0.44443
  1   298     -5.37360    0.31781
  1   299     -5.15998    0.10162
  1   300     -4.84425    0.00553



Forces in eV/Ang:
  0 O     0.00000   -0.00062    2.33734
  1 Ti   -0.00000    0.00106   -3.83908
  2 Ti    0.00000   -0.00034    2.86967
  3 O    -2.45596   -0.00028   -0.90922
  4 O     2.45596   -0.00028   -0.90922
  5 O     0.00000   -0.00704    1.64088
  6 O     0.00000   -0.00243   -1.38099
  7 Ti   -0.00000    0.00668    1.88376
  8 Ti    0.00000   -0.01299   -1.63567
  9 O    -0.97037   -0.02777    0.26773
 10 O     0.97037   -0.02777    0.26773
 11 O     0.00000   -0.04504   -0.79292
 12 O    -0.00000    0.00410    0.02993
 13 Ti    0.00000   -0.01102   -0.07077
 14 Ti    0.00000   -0.00321    0.03523
 15 O     0.01572   -0.05782    0.03207
 16 O    -0.01572   -0.05782    0.03207
 17 O    -0.00000    0.08176    0.05396
 18 O    -0.00000    0.11785   -0.01864
 19 Ti   -0.00000    0.01445   -0.06297
 20 Ti   -0.00000    0.04667   -0.05420
 21 O     0.00466   -0.08725    0.05412
 22 O    -0.00466   -0.08725    0.05412
 23 O    -0.00000    0.02062    0.02768
 24 O     0.00000   -0.00102    2.33792
 25 Ti    0.00000   -0.00108   -3.84093
 26 Ti    0.00000   -0.00021    2.86890
 27 O    -2.45576    0.00016   -0.90914
 28 O     2.45576    0.00016   -0.90914
 29 O     0.00000   -0.00782    1.64788
 30 O     0.00000   -0.00208   -1.37946
 31 Ti    0.00000   -0.01267    1.88073
 32 Ti    0.00000   -0.01371   -1.64436
 33 O    -0.97144   -0.02331    0.26957
 34 O     0.97144   -0.02331    0.26957
 35 O     0.00000   -0.04128   -0.77233
 36 O    -0.00000    0.04100   -0.02249
 37 Ti   -0.00000    0.01812   -0.01067
 38 Ti   -0.00000    0.03282    0.01613
 39 O     0.00279   -0.03153    0.06076
 40 O    -0.00279   -0.03153    0.06076
 41 O     0.00000   -0.00112   -0.02163
 42 O    -0.00000    0.10006    0.03881
 43 Ti    0.00000   -0.03646   -0.09021
 44 Ti   -0.00000    0.03353   -0.03684
 45 O    -0.04304   -0.05636    0.01439
 46 O     0.04304   -0.05636    0.01439
 47 O    -0.00000    0.01911   -0.02147
 48 O     0.00000   -0.00155    2.33733
 49 Ti   -0.00000    0.00347   -3.84123
 50 Ti   -0.00000    0.00015    2.86913
 51 O    -2.45577   -0.00034   -0.90914
 52 O     2.45577   -0.00034   -0.90914
 53 O     0.00000   -0.00857    1.64081
 54 O     0.00000   -0.00598   -1.38003
 55 Ti   -0.00000    0.00291    1.87574
 56 Ti   -0.00000    0.00141   -1.62468
 57 O    -0.97107   -0.03234    0.27357
 58 O     0.97107   -0.03234    0.27357
 59 O     0.00000   -0.05275   -0.77397
 60 O     0.00000   -0.02957    0.03072
 61 Ti   -0.00000    0.02103   -0.03169
 62 Ti    0.00000   -0.00205   -0.00591
 63 O     0.04101   -0.02785   -0.00936
 64 O    -0.04101   -0.02785   -0.00936
 65 O    -0.00000    0.04116    0.03535
 66 O    -0.00000    0.09599    0.05115
 67 Ti    0.00000   -0.01752   -0.01865
 68 Ti   -0.00000    0.06197   -0.02744
 69 O    -0.02133   -0.03089    0.02544
 70 O     0.02133   -0.03089    0.02544
 71 O     0.00000    0.00018   -0.02386
 72 O     0.00000   -0.13165    0.73120
 73 N     0.00000   -0.00073   -0.72633
 74 O    -0.00000    0.28922    1.27026
 75 N     0.00000   -0.08576   -1.32779

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.452472   16.696923    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045613   17.889255    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.454668   18.137948    ( 0.0000,  0.0000,  0.0000)
  15 O      1.299911   -0.027410   17.989593    ( 0.0000,  0.0000,  0.0000)
  16 O      5.257438   -0.027410   17.989593    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.427619   19.308752    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.461991   20.015999    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.134703   21.542827    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.425800   21.137814    ( 0.0000,  0.0000,  0.0000)
  21 O      4.505065   -0.065404   21.497304    ( 0.0000,  0.0000,  0.0000)
  22 O      2.052284   -0.065404   21.497304    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.398264   22.630930    ( 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    4.429778   16.698393    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.934180   17.885162    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.434016   18.134925    ( 0.0000,  0.0000,  0.0000)
  39 O      1.300691    2.955058   17.988676    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256658    2.955058   17.988676    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.418356   19.311817    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.454083   20.012013    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.850467   21.548332    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.402453   21.136232    ( 0.0000,  0.0000,  0.0000)
  45 O      4.510448    2.919015   21.493499    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046901    2.919015   21.493499    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.379358   22.632807    ( 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    7.416595   16.696535    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.916937   17.886166    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.417933   18.137982    ( 0.0000,  0.0000,  0.0000)
  63 O      1.298392    5.933720   17.993967    ( 0.0000,  0.0000,  0.0000)
  64 O      5.258957    5.933720   17.993967    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.394258   19.304774    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.436439   20.014558    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.831350   21.540076    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.384082   21.129667    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506741    5.896068   21.502846    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050608    5.896068   21.502846    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.361567   22.632104    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.164851   25.878424    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.711080   24.858939    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.344743   25.851898    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.763338   24.862571    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:52:05  -1.95   +inf  -622.256730    3      1      
iter:   2  08:54:36  -2.80  -3.26  -622.246998    3      1      
iter:   3  08:57:07  -3.16  -3.32  -622.220605    4      1      
iter:   4  08:59:37  -3.45  -3.35  -622.258148    3      1      
iter:   5  09:02:07  -3.47  -3.33  -622.252224    3      1      
iter:   6  09:04:38  -3.81  -3.45  -622.230326    4      1      
iter:   7  09:07:08  -4.10  -3.71  -622.222703    3      1      
iter:   8  09:09:39  -4.19  -3.56  -622.240743    3      1      
iter:   9  09:12:10  -4.66  -3.80  -622.232839    3      1      
iter:  10  09:14:40  -4.92  -4.07  -622.234603    3      1      
iter:  11  09:17:11  -5.32  -4.18  -622.234667    2      1      
iter:  12  09:19:42  -5.44  -4.21  -622.231870    3      1      
iter:  13  09:22:13  -5.88  -4.39  -622.232558    2      1      
iter:  14  09:24:43  -5.88  -4.47  -622.232140    2      1      
iter:  15  09:27:15  -6.21  -4.56  -622.232083    2      1      
iter:  16  09:29:45  -6.49  -4.63  -622.232014    2      1      
iter:  17  09:32:15  -6.61  -4.75  -622.232089    2      1      
iter:  18  09:34:45  -6.86  -5.05  -622.232084    1      1      
iter:  19  09:37:13  -7.11  -5.21  -622.232062    2      1      
iter:  20  09:39:43  -7.23  -5.41  -622.232076    2      1      
iter:  21  09:42:13  -7.64  -5.54  -622.232078    2      1      

Converged after 21 iterations.

Dipole moment: (-53.303721, -16.095989, 0.703090) |e|*Ang

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

Kinetic:       +668.147310
Potential:     -828.415965
External:        +0.000000
XC:            -494.012029
Entropy (-ST):   -0.277529
Local:          +32.187369
--------------------------
Free energy:   -622.370843
Extrapolated:  -622.232078

Fermi level: -5.30213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.28748    0.22221
  0   298     -5.39693    0.16016
  0   299     -5.18326    0.05189
  0   300     -5.07340    0.02048

  1   297     -6.31426    0.44443
  1   298     -5.39283    0.31661
  1   299     -5.18296    0.10353
  1   300     -4.86097    0.00533



Forces in eV/Ang:
  0 O     0.00000   -0.00069    2.33876
  1 Ti   -0.00000    0.00042   -3.84112
  2 Ti    0.00000   -0.00024    2.87298
  3 O    -2.45616   -0.00021   -0.90952
  4 O     2.45616   -0.00021   -0.90952
  5 O     0.00000   -0.00681    1.64524
  6 O     0.00000   -0.00237   -1.38881
  7 Ti   -0.00000    0.00212    1.89963
  8 Ti    0.00000   -0.01291   -1.64373
  9 O    -0.97826   -0.02539    0.27047
 10 O     0.97826   -0.02539    0.27047
 11 O     0.00000   -0.04273   -0.80248
 12 O     0.00000   -0.01777   -0.00516
 13 Ti   -0.00000    0.00432   -0.07025
 14 Ti    0.00000   -0.02018    0.02940
 15 O     0.05542   -0.06116    0.04007
 16 O    -0.05542   -0.06116    0.04007
 17 O    -0.00000    0.08845    0.07514
 18 O    -0.00000    0.10065   -0.05131
 19 Ti    0.00000   -0.01072   -0.03261
 20 Ti    0.00000   -0.03429   -0.03400
 21 O     0.01722   -0.08154    0.03817
 22 O    -0.01722   -0.08154    0.03817
 23 O    -0.00000    0.02392    0.06418
 24 O     0.00000   -0.00112    2.33912
 25 Ti    0.00000   -0.00023   -3.84282
 26 Ti    0.00000   -0.00019    2.87245
 27 O    -2.45599    0.00005   -0.90948
 28 O     2.45599    0.00005   -0.90948
 29 O     0.00000   -0.00824    1.64954
 30 O     0.00000   -0.00287   -1.38774
 31 Ti    0.00000   -0.00920    1.89388
 32 Ti    0.00000   -0.01100   -1.64820
 33 O    -0.97751   -0.02497    0.27050
 34 O     0.97751   -0.02497    0.27050
 35 O     0.00000   -0.04209   -0.79552
 36 O    -0.00000    0.05900   -0.04830
 37 Ti   -0.00000    0.01749    0.01544
 38 Ti   -0.00000    0.05127    0.00073
 39 O     0.05191   -0.07040    0.05891
 40 O    -0.05191   -0.07040    0.05891
 41 O    -0.00000    0.02367   -0.02760
 42 O    -0.00000    0.06884    0.06728
 43 Ti    0.00000   -0.05531   -0.11832
 44 Ti   -0.00000    0.04386   -0.00601
 45 O    -0.06046   -0.07317    0.00992
 46 O     0.06046   -0.07317    0.00992
 47 O    -0.00000    0.05527    0.01414
 48 O     0.00000   -0.00136    2.33857
 49 Ti   -0.00000    0.00323   -3.84246
 50 Ti   -0.00000    0.00004    2.87253
 51 O    -2.45605   -0.00029   -0.90948
 52 O     2.45605   -0.00029   -0.90948
 53 O     0.00000   -0.00825    1.64282
 54 O     0.00000   -0.00514   -1.38814
 55 Ti   -0.00000    0.00398    1.89326
 56 Ti    0.00000   -0.00199   -1.62809
 57 O    -0.97838   -0.03260    0.27426
 58 O     0.97838   -0.03260    0.27426
 59 O     0.00000   -0.05103   -0.79012
 60 O     0.00000   -0.02590    0.01395
 61 Ti   -0.00000    0.01536   -0.04627
 62 Ti   -0.00000    0.00902   -0.04492
 63 O     0.09246   -0.00954    0.00305
 64 O    -0.09246   -0.00954    0.00305
 65 O    -0.00000    0.05911    0.06358
 66 O    -0.00000    0.05457    0.02259
 67 Ti    0.00000   -0.03223    0.00466
 68 Ti   -0.00000    0.05084    0.01134
 69 O    -0.01985    0.02203   -0.00134
 70 O     0.01985    0.02203   -0.00134
 71 O    -0.00000    0.01740   -0.03848
 72 O    -0.00000    0.07769    0.32414
 73 N     0.00000   -0.29249   -0.22392
 74 O    -0.00000    0.17339    1.06934
 75 N     0.00000   -0.03015   -1.13684

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.453665   16.698401    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045962   17.887930    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.455269   18.139115    ( 0.0000,  0.0000,  0.0000)
  15 O      1.299375   -0.029193   17.990294    ( 0.0000,  0.0000,  0.0000)
  16 O      5.257974   -0.029193   17.990294    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.430405   19.309068    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.462652   20.015940    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.134614   21.541352    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.429974   21.137064    ( 0.0000,  0.0000,  0.0000)
  21 O      4.504220   -0.068295   21.499985    ( 0.0000,  0.0000,  0.0000)
  22 O      2.053130   -0.068295   21.499985    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.399180   22.629844    ( 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    4.430574   16.698231    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.935521   17.884477    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.434617   18.136426    ( 0.0000,  0.0000,  0.0000)
  39 O      1.299672    2.955247   17.990721    ( 0.0000,  0.0000,  0.0000)
  40 O      5.257678    2.955247   17.990721    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.418345   19.310463    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.459769   20.012990    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.850004   21.546148    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.405212   21.135181    ( 0.0000,  0.0000,  0.0000)
  45 O      4.509876    2.917962   21.492299    ( 0.0000,  0.0000,  0.0000)
  46 O      2.047473    2.917962   21.492299    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.377781   22.630625    ( 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    7.416270   16.697228    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.917578   17.886756    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.417607   18.139550    ( 0.0000,  0.0000,  0.0000)
  63 O      1.298440    5.932727   17.992852    ( 0.0000,  0.0000,  0.0000)
  64 O      5.258910    5.932727   17.992852    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.394513   19.304268    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441239   20.017312    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.831518   21.540118    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.387174   21.130040    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505902    5.893456   21.504487    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051448    5.893456   21.504487    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.360977   22.631198    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.155160   25.882117    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.703808   24.857525    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.361775   25.851263    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.764157   24.868962    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:49:11  -2.54   +inf  -622.270504    4      1      
iter:   2  09:51:43  -3.25  -3.30  -622.255656    3      1      
iter:   3  09:54:13  -3.18  -3.39  -622.212828    4      1      
iter:   4  09:56:44  -3.85  -3.20  -622.229626    3      1      
iter:   5  09:59:14  -3.98  -3.56  -622.240222    3      1      
iter:   6  10:01:43  -4.08  -3.61  -622.234360    3      1      
iter:   7  10:04:13  -4.39  -3.70  -622.222312    3      1      
iter:   8  10:06:44  -4.65  -3.78  -622.223782    3      1      
iter:   9  10:09:14  -4.96  -3.93  -622.225353    3      1      
iter:  10  10:11:44  -5.19  -4.13  -622.227699    3      1      
iter:  11  10:14:13  -5.67  -4.44  -622.227700    2      1      
iter:  12  10:16:44  -5.80  -4.49  -622.227492    2      1      
iter:  13  10:19:16  -6.00  -4.71  -622.227614    2      1      
iter:  14  10:21:46  -6.34  -4.77  -622.227659    1      1      
iter:  15  10:24:17  -6.51  -4.81  -622.227680    2      1      
iter:  16  10:26:49  -6.52  -4.95  -622.227666    2      1      
iter:  17  10:29:19  -6.96  -5.03  -622.227672    2      1      
iter:  18  10:31:50  -7.12  -5.04  -622.227663    2      1      
iter:  19  10:34:20  -7.11  -5.07  -622.227661    2      1      
iter:  20  10:36:47  -7.19  -5.17  -622.227663    2      1      
iter:  21  10:39:12  -7.47  -5.26  -622.227662    2      1      

Converged after 21 iterations.

Dipole moment: (-53.302475, -15.295589, 0.688052) |e|*Ang

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

Kinetic:       +667.537960
Potential:     -827.961113
External:        +0.000000
XC:            -493.850014
Entropy (-ST):   -0.278574
Local:          +32.184792
--------------------------
Free energy:   -622.366949
Extrapolated:  -622.227662

Fermi level: -5.31632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.30132    0.22221
  0   298     -5.40939    0.15938
  0   299     -5.19975    0.05281
  0   300     -5.08712    0.02040

  1   297     -6.32813    0.44443
  1   298     -5.40519    0.31495
  1   299     -5.19943    0.10536
  1   300     -4.87454    0.00530



Forces in eV/Ang:
  0 O     0.00000   -0.00089    2.33976
  1 Ti   -0.00000    0.00005   -3.84312
  2 Ti    0.00000   -0.00014    2.87320
  3 O    -2.45578   -0.00016   -0.90930
  4 O     2.45578   -0.00016   -0.90930
  5 O     0.00000   -0.00690    1.65000
  6 O     0.00000   -0.00290   -1.39037
  7 Ti    0.00000   -0.00007    1.90427
  8 Ti    0.00000   -0.01029   -1.64982
  9 O    -0.98242   -0.02409    0.27378
 10 O     0.98242   -0.02409    0.27378
 11 O     0.00000   -0.04330   -0.80044
 12 O     0.00000   -0.02687   -0.02716
 13 Ti   -0.00000    0.01008   -0.03931
 14 Ti    0.00000   -0.02743    0.00894
 15 O     0.06486   -0.05141    0.03644
 16 O    -0.06486   -0.05141    0.03644
 17 O    -0.00000    0.06743    0.05933
 18 O    -0.00000    0.09812   -0.05587
 19 Ti    0.00000   -0.03113    0.01265
 20 Ti    0.00000   -0.08460    0.00328
 21 O     0.02618   -0.04342    0.01732
 22 O    -0.02618   -0.04342    0.01732
 23 O    -0.00000    0.03507    0.05429
 24 O     0.00000   -0.00119    2.33975
 25 Ti   -0.00000    0.00113   -3.84398
 26 Ti    0.00000   -0.00017    2.87296
 27 O    -2.45570   -0.00009   -0.90931
 28 O     2.45570   -0.00009   -0.90931
 29 O     0.00000   -0.00832    1.64998
 30 O     0.00000   -0.00334   -1.38975
 31 Ti    0.00000   -0.00538    1.89874
 32 Ti    0.00000   -0.00867   -1.64881
 33 O    -0.98034   -0.02712    0.27174
 34 O     0.98034   -0.02712    0.27174
 35 O     0.00000   -0.04416   -0.80164
 36 O    -0.00000    0.04952   -0.05192
 37 Ti   -0.00000    0.01669    0.03543
 38 Ti   -0.00000    0.04599   -0.00839
 39 O     0.06408   -0.07644    0.04790
 40 O    -0.06408   -0.07644    0.04790
 41 O    -0.00000    0.03894   -0.02594
 42 O     0.00000   -0.02185    0.04272
 43 Ti    0.00000   -0.05350   -0.08273
 44 Ti   -0.00000    0.03803    0.01949
 45 O    -0.04291   -0.06209    0.01148
 46 O     0.04291   -0.06209    0.01148
 47 O    -0.00000    0.05432    0.02829
 48 O     0.00000   -0.00105    2.33948
 49 Ti   -0.00000    0.00221   -3.84323
 50 Ti    0.00000   -0.00009    2.87287
 51 O    -2.45580   -0.00019   -0.90932
 52 O     2.45580   -0.00019   -0.90932
 53 O     0.00000   -0.00772    1.64627
 54 O     0.00000   -0.00408   -1.38984
 55 Ti   -0.00000    0.00247    1.90005
 56 Ti    0.00000   -0.00657   -1.63528
 57 O    -0.98147   -0.03059    0.27451
 58 O     0.98147   -0.03059    0.27451
 59 O     0.00000   -0.04977   -0.79228
 60 O     0.00000   -0.00868   -0.00865
 61 Ti   -0.00000    0.00539   -0.03459
 62 Ti   -0.00000    0.02002   -0.05290
 63 O     0.08749    0.00487    0.01404
 64 O    -0.08749    0.00487    0.01404
 65 O    -0.00000    0.06340    0.06350
 66 O     0.00000   -0.03568   -0.05100
 67 Ti    0.00000   -0.03755    0.02937
 68 Ti   -0.00000    0.03062    0.03974
 69 O    -0.00217    0.05271   -0.02196
 70 O     0.00217    0.05271   -0.02196
 71 O    -0.00000    0.03230   -0.03287
 72 O    -0.00000    0.32733   -0.13849
 73 N     0.00000   -0.47172    0.28934
 74 O     0.00000   -0.02864    0.85990
 75 N    -0.00000    0.11636   -0.99292

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.453568   16.698570    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045938   17.885948    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.455082   18.139945    ( 0.0000,  0.0000,  0.0000)
  15 O      1.300556   -0.031684   17.991803    ( 0.0000,  0.0000,  0.0000)
  16 O      5.256793   -0.031684   17.991803    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.433971   19.310422    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.466602   20.014527    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.134958   21.540634    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.430143   21.136550    ( 0.0000,  0.0000,  0.0000)
  21 O      4.504593   -0.071202   21.501713    ( 0.0000,  0.0000,  0.0000)
  22 O      2.052756   -0.071202   21.501713    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.400838   22.630497    ( 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    4.432255   16.696861    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.936731   17.885021    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436054   18.137290    ( 0.0000,  0.0000,  0.0000)
  39 O      1.300482    2.953214   17.993167    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256868    2.953214   17.993167    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.419081   19.309252    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.462303   20.014190    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.848750   21.543061    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.407236   21.134856    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508512    2.915554   21.492720    ( 0.0000,  0.0000,  0.0000)
  46 O      2.048838    2.915554   21.492720    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.378774   22.629805    ( 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    7.415797   16.697425    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.918173   17.885962    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.417955   18.139131    ( 0.0000,  0.0000,  0.0000)
  63 O      1.300513    5.931913   17.992701    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256836    5.931913   17.992701    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.396839   19.305349    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443278   20.017322    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.831006   21.540538    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.389424   21.130705    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505380    5.893149   21.504372    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051969    5.893149   21.504372    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.361882   22.629669    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.155207   25.878946    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.699340   24.857354    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.372985   25.846557    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.764260   24.871600    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:44:42  -2.80   +inf  -622.203591    4      1      
iter:   2  10:47:12  -3.12  -2.97  -622.252854    4      1      
iter:   3  10:49:43  -3.83  -3.31  -622.239611    3      1      
iter:   4  10:52:13  -3.77  -3.43  -622.211675    4      1      
iter:   5  10:54:44  -3.91  -3.45  -622.240816    3      1      
iter:   6  10:57:14  -4.42  -3.55  -622.241811    2      1      
iter:   7  10:59:45  -4.68  -3.53  -622.235369    3      1      
iter:   8  11:02:14  -4.42  -3.71  -622.224424    3      1      
iter:   9  11:04:45  -5.09  -4.13  -622.226406    3      1      
iter:  10  11:07:16  -5.24  -4.13  -622.225917    2      1      
iter:  11  11:09:47  -5.37  -4.27  -622.223830    3      1      
iter:  12  11:12:18  -5.79  -4.44  -622.224204    2      1      
iter:  13  11:14:49  -5.94  -4.47  -622.223887    2      1      
iter:  14  11:17:20  -6.07  -4.56  -622.223895    2      1      
iter:  15  11:19:50  -6.23  -4.65  -622.223934    2      1      
iter:  16  11:22:21  -6.37  -4.81  -622.223897    2      1      
iter:  17  11:24:52  -6.63  -5.00  -622.223837    2      1      
iter:  18  11:27:23  -6.78  -5.24  -622.223856    2      1      
iter:  19  11:29:53  -6.90  -5.37  -622.223876    1      1      
iter:  20  11:32:18  -6.95  -5.42  -622.223876    1      1      
iter:  21  11:34:43  -7.00  -5.41  -622.223877    2      1      
iter:  22  11:37:07  -7.18  -5.38  -622.223888    1      1      
iter:  23  11:39:32  -7.33  -5.41  -622.223893    2      1      
iter:  24  11:41:56  -7.44  -5.38  -622.223890    2      1      

Converged after 24 iterations.

Dipole moment: (-53.303111, -14.397205, 0.705071) |e|*Ang

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

Kinetic:       +668.298664
Potential:     -828.563708
External:        +0.000000
XC:            -494.002061
Entropy (-ST):   -0.281327
Local:          +32.183879
--------------------------
Free energy:   -622.364553
Extrapolated:  -622.223890

Fermi level: -5.29562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.28565    0.22221
  0   298     -5.38706    0.15864
  0   299     -5.17980    0.05311
  0   300     -5.07065    0.02119

  1   297     -6.31249    0.44443
  1   298     -5.38279    0.31338
  1   299     -5.17946    0.10594
  1   300     -4.85834    0.00554



Forces in eV/Ang:
  0 O     0.00000   -0.00118    2.33960
  1 Ti   -0.00000    0.00027   -3.84451
  2 Ti    0.00000   -0.00002    2.87098
  3 O    -2.45470   -0.00020   -0.90911
  4 O     2.45470   -0.00020   -0.90911
  5 O     0.00000   -0.00738    1.65156
  6 O     0.00000   -0.00356   -1.38649
  7 Ti   -0.00000    0.00290    1.89751
  8 Ti    0.00000   -0.00658   -1.65242
  9 O    -0.98197   -0.02511    0.27543
 10 O     0.98197   -0.02511    0.27543
 11 O     0.00000   -0.04601   -0.79271
 12 O     0.00000   -0.01912   -0.03100
 13 Ti   -0.00000    0.01026   -0.00269
 14 Ti    0.00000   -0.01699   -0.02745
 15 O     0.03983   -0.03168    0.02737
 16 O    -0.03983   -0.03168    0.02737
 17 O    -0.00000    0.03449    0.01825
 18 O    -0.00000    0.10199   -0.02283
 19 Ti    0.00000   -0.03304    0.03070
 20 Ti    0.00000   -0.07405    0.02547
 21 O     0.02715   -0.00199    0.00268
 22 O    -0.02715   -0.00199    0.00268
 23 O    -0.00000    0.03222    0.02130
 24 O     0.00000   -0.00116    2.33929
 25 Ti   -0.00000    0.00238   -3.84409
 26 Ti    0.00000   -0.00015    2.87086
 27 O    -2.45475   -0.00016   -0.90916
 28 O     2.45475   -0.00016   -0.90916
 29 O     0.00000   -0.00801    1.64765
 30 O     0.00000   -0.00293   -1.38568
 31 Ti    0.00000   -0.00602    1.89428
 32 Ti    0.00000   -0.00866   -1.64883
 33 O    -0.97929   -0.02875    0.27211
 34 O     0.97929   -0.02875    0.27211
 35 O     0.00000   -0.04595   -0.78991
 36 O    -0.00000    0.01813   -0.02938
 37 Ti   -0.00000    0.01519    0.03428
 38 Ti   -0.00000    0.02045   -0.01421
 39 O     0.03986   -0.05579    0.03255
 40 O    -0.03986   -0.05579    0.03255
 41 O    -0.00000    0.04203   -0.00887
 42 O     0.00000   -0.06191   -0.00388
 43 Ti    0.00000   -0.02869   -0.03359
 44 Ti   -0.00000    0.01733    0.02160
 45 O    -0.01185   -0.03712    0.01693
 46 O     0.01185   -0.03712    0.01693
 47 O    -0.00000    0.03100    0.02480
 48 O     0.00000   -0.00078    2.33939
 49 Ti   -0.00000    0.00071   -3.84351
 50 Ti    0.00000   -0.00023    2.87065
 51 O    -2.45483   -0.00008   -0.90919
 52 O     2.45483   -0.00008   -0.90919
 53 O     0.00000   -0.00738    1.64871
 54 O     0.00000   -0.00386   -1.38560
 55 Ti   -0.00000    0.00030    1.89249
 56 Ti    0.00000   -0.00958   -1.64515
 57 O    -0.97936   -0.02742    0.27369
 58 O     0.97936   -0.02742    0.27369
 59 O     0.00000   -0.05008   -0.78361
 60 O    -0.00000    0.01143   -0.03062
 61 Ti    0.00000   -0.00354   -0.00836
 62 Ti   -0.00000    0.02042   -0.04345
 63 O     0.03657    0.00384    0.01996
 64 O    -0.03657    0.00384    0.01996
 65 O    -0.00000    0.05924    0.04483
 66 O     0.00000   -0.06621   -0.06969
 67 Ti    0.00000   -0.03976    0.02554
 68 Ti   -0.00000    0.00466    0.03217
 69 O     0.01445    0.04314   -0.01925
 70 O    -0.01445    0.04314   -0.01925
 71 O    -0.00000    0.04117   -0.00604
 72 O    -0.00000    0.10503    0.20252
 73 N     0.00000   -0.23707   -0.03197
 74 O    -0.00000    0.00881    0.93064
 75 N    -0.00000    0.10819   -1.09756

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.452869   16.698395    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.046017   17.884092    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.454414   18.140668    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302294   -0.034115   17.993186    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255055   -0.034115   17.993186    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.437019   19.312001    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.470736   20.012935    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.135595   21.540683    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.429652   21.136392    ( 0.0000,  0.0000,  0.0000)
  21 O      4.505741   -0.073423   21.503145    ( 0.0000,  0.0000,  0.0000)
  22 O      2.051609   -0.073423   21.503145    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.403014   22.631557    ( 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    4.434031   16.695142    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.937993   17.885866    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437670   18.137614    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301694    2.950918   17.995720    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255655    2.950918   17.995720    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.420303   19.308292    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.463094   20.014833    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.847452   21.540188    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.409680   21.134744    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507477    2.913301   21.493163    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049872    2.913301   21.493163    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.379780   22.629564    ( 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    7.415492   16.697638    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.918683   17.884978    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418528   18.138175    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302891    5.931660   17.992664    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254458    5.931660   17.992664    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.399248   19.307506    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443450   20.015810    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.829967   21.541457    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.391949   21.131874    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505248    5.894174   21.504088    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052101    5.894174   21.504088    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.363067   22.628460    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.158845   25.866588    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.704415   24.845921    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.394742   25.831875    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.771999   24.866132    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:14:12  -2.44   +inf  -622.203941    3      1      
iter:   2  12:16:42  -3.21  -3.45  -622.214549    3      1      
iter:   3  12:19:12  -3.66  -3.51  -622.213387    3      1      
iter:   4  12:21:42  -3.67  -3.58  -622.212655    3      1      
iter:   5  12:24:12  -4.28  -3.78  -622.213674    3      1      
iter:   6  12:26:42  -4.37  -3.86  -622.213228    2      1      
iter:   7  12:29:12  -4.59  -3.99  -622.213311    2      1      
iter:   8  12:31:42  -4.86  -4.12  -622.213560    2      1      
iter:   9  12:34:12  -5.23  -4.41  -622.213526    2      1      
iter:  10  12:36:43  -5.50  -4.47  -622.213317    2      1      
iter:  11  12:39:13  -5.79  -4.58  -622.213325    2      1      
iter:  12  12:41:43  -6.09  -4.72  -622.213430    2      1      
iter:  13  12:44:13  -6.36  -4.99  -622.213433    2      1      
iter:  14  12:46:43  -6.61  -5.06  -622.213394    2      1      
iter:  15  12:49:12  -6.83  -5.18  -622.213397    2      1      
iter:  16  12:51:42  -7.12  -5.27  -622.213387    2      1      
iter:  17  12:54:12  -7.40  -5.39  -622.213388    1      1      

Converged after 17 iterations.

Dipole moment: (-53.304568, -13.586410, 0.708748) |e|*Ang

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

Kinetic:       +668.311774
Potential:     -828.570160
External:        +0.000000
XC:            -493.999630
Entropy (-ST):   -0.283229
Local:          +32.186243
--------------------------
Free energy:   -622.355002
Extrapolated:  -622.213388

Fermi level: -5.29040

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.28235    0.22221
  0   298     -5.37998    0.15780
  0   299     -5.17639    0.05385
  0   300     -5.06708    0.02151

  1   297     -6.30918    0.44443
  1   298     -5.37561    0.31155
  1   299     -5.17603    0.10739
  1   300     -4.85470    0.00562



Forces in eV/Ang:
  0 O     0.00000   -0.00146    2.33911
  1 Ti   -0.00000    0.00085   -3.84530
  2 Ti   -0.00000    0.00009    2.86916
  3 O    -2.45425   -0.00023   -0.90884
  4 O     2.45425   -0.00023   -0.90884
  5 O     0.00000   -0.00793    1.65190
  6 O     0.00000   -0.00390   -1.38322
  7 Ti   -0.00000    0.00636    1.89240
  8 Ti    0.00000   -0.00370   -1.65004
  9 O    -0.98052   -0.02691    0.27617
 10 O     0.98052   -0.02691    0.27617
 11 O     0.00000   -0.04839   -0.78565
 12 O     0.00000   -0.00135   -0.02955
 13 Ti   -0.00000    0.01442    0.03351
 14 Ti   -0.00000    0.00268   -0.05358
 15 O     0.00097   -0.00516    0.01764
 16 O    -0.00097   -0.00516    0.01764
 17 O    -0.00000    0.00228   -0.02846
 18 O    -0.00000    0.06691    0.02159
 19 Ti    0.00000   -0.02154    0.03876
 20 Ti    0.00000   -0.04208    0.04492
 21 O     0.01189    0.03372   -0.01109
 22 O    -0.01189    0.03372   -0.01109
 23 O    -0.00000    0.01094   -0.01836
 24 O     0.00000   -0.00108    2.33853
 25 Ti   -0.00000    0.00340   -3.84356
 26 Ti    0.00000   -0.00017    2.86900
 27 O    -2.45444   -0.00020   -0.90894
 28 O     2.45444   -0.00020   -0.90894
 29 O     0.00000   -0.00760    1.64472
 30 O     0.00000   -0.00242   -1.38195
 31 Ti    0.00000   -0.00884    1.89051
 32 Ti    0.00000   -0.00909   -1.64694
 33 O    -0.97720   -0.02992    0.27214
 34 O     0.97720   -0.02992    0.27214
 35 O     0.00000   -0.04736   -0.77542
 36 O     0.00000   -0.01706    0.00350
 37 Ti   -0.00000    0.00403    0.03044
 38 Ti    0.00000   -0.00904   -0.01178
 39 O     0.01029   -0.02707    0.01217
 40 O    -0.01029   -0.02707    0.01217
 41 O    -0.00000    0.04091    0.00657
 42 O     0.00000   -0.06883   -0.03742
 43 Ti    0.00000   -0.00830    0.00903
 44 Ti    0.00000   -0.01476    0.02909
 45 O     0.00612   -0.00627    0.01558
 46 O    -0.00612   -0.00627    0.01558
 47 O    -0.00000    0.01390    0.02030
 48 O     0.00000   -0.00055    2.33903
 49 Ti    0.00000   -0.00089   -3.84342
 50 Ti    0.00000   -0.00033    2.86879
 51 O    -2.45449   -0.00001   -0.90898
 52 O     2.45449   -0.00001   -0.90898
 53 O     0.00000   -0.00713    1.65090
 54 O     0.00000   -0.00407   -1.38205
 55 Ti    0.00000   -0.00024    1.88547
 56 Ti    0.00000   -0.01137   -1.65185
 57 O    -0.97625   -0.02420    0.27289
 58 O     0.97625   -0.02420    0.27289
 59 O     0.00000   -0.05070   -0.77700
 60 O    -0.00000    0.02666   -0.05148
 61 Ti    0.00000   -0.00816    0.01958
 62 Ti   -0.00000    0.01695   -0.02685
 63 O    -0.01848   -0.00399    0.02376
 64 O     0.01848   -0.00399    0.02376
 65 O    -0.00000    0.04753    0.00923
 66 O     0.00000   -0.05745   -0.04491
 67 Ti    0.00000   -0.03424    0.01271
 68 Ti    0.00000   -0.01869    0.02394
 69 O     0.02170    0.01577   -0.01048
 70 O    -0.02170    0.01577   -0.01048
 71 O    -0.00000    0.04020    0.02039
 72 O    -0.00000    0.06652    0.19419
 73 N     0.00000   -0.22504    0.06527
 74 O     0.00000   -0.04557    0.95723
 75 N    -0.00000    0.11029   -1.16622

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.452566   16.698172    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045875   17.884083    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.454094   18.140281    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302830   -0.034533   17.993499    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254519   -0.034533   17.993499    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.437512   19.312177    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.471553   20.012817    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.136001   21.541388    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.429664   21.136790    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506466   -0.073179   21.503427    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050883   -0.073179   21.503427    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.403856   22.631573    ( 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    4.434443   16.694766    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.938534   17.886325    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438066   18.137364    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302033    2.950400   17.996531    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255317    2.950400   17.996531    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.421423   19.308262    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.462247   20.014364    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.847014   21.539525    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.410710   21.134919    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507557    2.913113   21.493167    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049792    2.913113   21.493167    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.379638   22.629890    ( 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    7.415862   16.697542    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.918953   17.884955    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418874   18.137754    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303255    5.931985   17.992784    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254095    5.931985   17.992784    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.400104   19.308710    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442315   20.014641    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.829071   21.542330    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.393007   21.132751    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505579    5.895149   21.504240    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051770    5.895149   21.504240    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.363636   22.628832    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.154904   25.863643    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.703330   24.845868    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.404476   25.827096    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.775269   24.864957    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:03:43  -3.24   +inf  -622.207936    3      1      
iter:   2  13:06:14  -3.95  -3.88  -622.209426    3      1      
iter:   3  13:08:45  -4.22  -3.96  -622.209472    2      1      
iter:   4  13:11:18  -4.56  -4.12  -622.209508    2      1      
iter:   5  13:13:49  -4.75  -4.16  -622.209787    2      1      
iter:   6  13:16:20  -5.03  -4.49  -622.209930    2      1      
iter:   7  13:18:51  -5.39  -4.59  -622.209894    2      1      
iter:   8  13:21:21  -5.61  -4.72  -622.209900    2      1      
iter:   9  13:23:51  -5.90  -4.82  -622.209872    2      1      
iter:  10  13:26:22  -6.22  -4.99  -622.209819    2      1      
iter:  11  13:28:52  -6.46  -5.14  -622.209873    2      1      
iter:  12  13:31:22  -6.66  -5.30  -622.209882    2      1      
iter:  13  13:33:53  -6.84  -5.40  -622.209857    2      1      
iter:  14  13:36:24  -7.14  -5.55  -622.209862    2      1      
iter:  15  13:38:56  -7.32  -5.59  -622.209870    2      1      
iter:  16  13:41:26  -7.50  -5.69  -622.209865    1      1      

Converged after 16 iterations.

Dipole moment: (-53.305010, -13.551592, 0.714949) |e|*Ang

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

Kinetic:       +668.244641
Potential:     -828.518005
External:        +0.000000
XC:            -493.980706
Entropy (-ST):   -0.284164
Local:          +32.186287
--------------------------
Free energy:   -622.351947
Extrapolated:  -622.209865

Fermi level: -5.28404

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.27665    0.22221
  0   298     -5.37281    0.15743
  0   299     -5.17079    0.05415
  0   300     -5.06123    0.02161

  1   297     -6.30349    0.44443
  1   298     -5.36837    0.31073
  1   299     -5.17040    0.10799
  1   300     -4.84886    0.00565



Forces in eV/Ang:
  0 O     0.00000   -0.00146    2.33892
  1 Ti   -0.00000    0.00104   -3.84448
  2 Ti   -0.00000    0.00006    2.86890
  3 O    -2.45419   -0.00022   -0.90885
  4 O     2.45419   -0.00022   -0.90885
  5 O     0.00000   -0.00798    1.65091
  6 O     0.00000   -0.00369   -1.38207
  7 Ti   -0.00000    0.00487    1.89012
  8 Ti    0.00000   -0.00394   -1.64653
  9 O    -0.97906   -0.02717    0.27534
 10 O     0.97906   -0.02717    0.27534
 11 O     0.00000   -0.04823   -0.78092
 12 O    -0.00000    0.00766   -0.02358
 13 Ti   -0.00000    0.01900    0.03428
 14 Ti   -0.00000    0.00962   -0.04939
 15 O    -0.00960    0.00167    0.01668
 16 O     0.00960    0.00167    0.01668
 17 O    -0.00000    0.00063   -0.02372
 18 O    -0.00000    0.05736    0.02406
 19 Ti    0.00000   -0.01114    0.02340
 20 Ti    0.00000   -0.02671    0.03295
 21 O    -0.00358    0.03480   -0.01004
 22 O     0.00358    0.03480   -0.01004
 23 O     0.00000   -0.00270   -0.01513
 24 O     0.00000   -0.00104    2.33837
 25 Ti   -0.00000    0.00327   -3.84269
 26 Ti    0.00000   -0.00017    2.86871
 27 O    -2.45438   -0.00018   -0.90896
 28 O     2.45438   -0.00018   -0.90896
 29 O     0.00000   -0.00748    1.64399
 30 O     0.00000   -0.00257   -1.38084
 31 Ti    0.00000   -0.00869    1.88804
 32 Ti    0.00000   -0.00926   -1.64653
 33 O    -0.97597   -0.02970    0.27220
 34 O     0.97597   -0.02970    0.27220
 35 O     0.00000   -0.04850   -0.77107
 36 O     0.00000   -0.02121    0.01322
 37 Ti    0.00000   -0.00705    0.02253
 38 Ti    0.00000   -0.01320   -0.01212
 39 O     0.00629   -0.02098    0.00573
 40 O    -0.00629   -0.02098    0.00573
 41 O    -0.00000    0.03742    0.00977
 42 O     0.00000   -0.05163   -0.02036
 43 Ti    0.00000   -0.00754    0.00210
 44 Ti    0.00000   -0.02574    0.02954
 45 O    -0.00139    0.00117    0.01607
 46 O     0.00139    0.00117    0.01607
 47 O    -0.00000    0.01491    0.02164
 48 O     0.00000   -0.00058    2.33892
 49 Ti    0.00000   -0.00096   -3.84270
 50 Ti    0.00000   -0.00031    2.86863
 51 O    -2.45441   -0.00004   -0.90897
 52 O     2.45441   -0.00004   -0.90897
 53 O     0.00000   -0.00712    1.65064
 54 O     0.00000   -0.00413   -1.38110
 55 Ti   -0.00000    0.00117    1.88352
 56 Ti    0.00000   -0.01077   -1.65119
 57 O    -0.97509   -0.02387    0.27244
 58 O     0.97509   -0.02387    0.27244
 59 O     0.00000   -0.05039   -0.77772
 60 O    -0.00000    0.02201   -0.04684
 61 Ti    0.00000   -0.00471    0.01938
 62 Ti   -0.00000    0.01141   -0.02155
 63 O    -0.02133   -0.01080    0.02162
 64 O     0.02133   -0.01080    0.02162
 65 O    -0.00000    0.04174    0.00065
 66 O     0.00000   -0.03203   -0.01150
 67 Ti    0.00000   -0.02225   -0.00129
 68 Ti    0.00000   -0.02241    0.01349
 69 O     0.01350    0.00153   -0.00916
 70 O    -0.01350    0.00153   -0.00916
 71 O    -0.00000    0.03148    0.02344
 72 O    -0.00000    0.02179    0.27919
 73 N     0.00000   -0.17626   -0.00032
 74 O     0.00000   -0.01860    0.90130
 75 N    -0.00000    0.12777   -1.13747

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.452226   16.697381    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045180   17.884721    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453642   18.139006    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303631   -0.035170   17.994280    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253719   -0.035170   17.994280    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.438449   19.312445    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.473243   20.013074    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.136753   21.543097    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.429873   21.138099    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507517   -0.071896   21.503909    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049832   -0.071896   21.503909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.405395   22.631593    ( 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    4.434844   16.694359    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.939316   17.887407    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438607   18.136508    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302874    2.949235   17.998172    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254475    2.949235   17.998172    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.424269   19.308386    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.460115   20.013602    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.846190   21.538001    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.412796   21.135932    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507483    2.913149   21.493137    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049866    2.913149   21.493137    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.379654   22.631046    ( 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    7.416882   16.696550    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.919440   17.885330    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419673   18.136603    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303668    5.932552   17.993194    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253682    5.932552   17.993194    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.402086   19.311138    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.439947   20.012930    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.827233   21.543817    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.395124   21.134837    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506351    5.897087   21.504614    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050999    5.897087   21.504614    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.365138   22.630029    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.149524   25.850374    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.708009   24.838943    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.434558   25.806452    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.788839   24.855534    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:53:44  -2.25   +inf  -622.188240    3      1      
iter:   2  13:56:14  -3.02  -3.56  -622.194672    3      1      
iter:   3  13:58:45  -3.41  -3.59  -622.194799    3      1      
iter:   4  14:01:16  -3.57  -3.68  -622.195742    3      1      
iter:   5  14:03:46  -3.98  -3.83  -622.195696    3      1      
iter:   6  14:06:16  -4.17  -3.94  -622.195751    2      1      
iter:   7  14:08:46  -4.46  -4.07  -622.196105    2      1      
iter:   8  14:11:15  -4.68  -4.28  -622.196110    2      1      
iter:   9  14:13:45  -5.09  -4.45  -622.196075    2      1      
iter:  10  14:16:15  -5.36  -4.55  -622.195963    2      1      
iter:  11  14:18:44  -5.66  -4.68  -622.195995    2      1      
iter:  12  14:21:15  -5.94  -4.81  -622.196040    2      1      
iter:  13  14:23:45  -6.10  -5.07  -622.196021    2      1      
iter:  14  14:26:15  -6.35  -5.11  -622.195990    2      1      
iter:  15  14:28:45  -6.61  -5.23  -622.195994    2      1      
iter:  16  14:31:16  -6.89  -5.37  -622.196014    2      1      
iter:  17  14:33:46  -7.10  -5.41  -622.196021    2      1      
iter:  18  14:36:16  -7.32  -5.46  -622.196020    2      1      
iter:  19  14:38:46  -7.68  -5.71  -622.196028    2      1      

Converged after 19 iterations.

Dipole moment: (-53.305917, -13.660179, 0.726009) |e|*Ang

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

Kinetic:       +667.906464
Potential:     -828.248918
External:        +0.000000
XC:            -493.898575
Entropy (-ST):   -0.286226
Local:          +32.188114
--------------------------
Free energy:   -622.339141
Extrapolated:  -622.196028

Fermi level: -5.27338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.26650    0.22221
  0   298     -5.36017    0.15651
  0   299     -5.16218    0.05500
  0   300     -5.05117    0.02173

  1   297     -6.29330    0.44443
  1   298     -5.35552    0.30868
  1   299     -5.16174    0.10964
  1   300     -4.83883    0.00569



Forces in eV/Ang:
  0 O     0.00000   -0.00130    2.33795
  1 Ti   -0.00000    0.00096   -3.84305
  2 Ti    0.00000   -0.00002    2.86769
  3 O    -2.45454   -0.00018   -0.90894
  4 O     2.45454   -0.00018   -0.90894
  5 O     0.00000   -0.00781    1.64794
  6 O     0.00000   -0.00301   -1.37876
  7 Ti   -0.00000    0.00141    1.88288
  8 Ti    0.00000   -0.00577   -1.63901
  9 O    -0.97427   -0.02654    0.27274
 10 O     0.97427   -0.02654    0.27274
 11 O     0.00000   -0.04753   -0.76915
 12 O    -0.00000    0.01978   -0.00306
 13 Ti   -0.00000    0.02049    0.02587
 14 Ti   -0.00000    0.02015   -0.02729
 15 O    -0.02779    0.01608    0.01135
 16 O     0.02779    0.01608    0.01135
 17 O     0.00000   -0.00405   -0.01384
 18 O    -0.00000    0.03217    0.01408
 19 Ti   -0.00000    0.00767   -0.00871
 20 Ti   -0.00000    0.00469    0.00143
 21 O    -0.02746    0.02599   -0.00613
 22 O     0.02746    0.02599   -0.00613
 23 O     0.00000   -0.02829   -0.00847
 24 O     0.00000   -0.00105    2.33756
 25 Ti   -0.00000    0.00266   -3.84176
 26 Ti    0.00000   -0.00016    2.86743
 27 O    -2.45468   -0.00014   -0.90901
 28 O     2.45468   -0.00014   -0.90901
 29 O     0.00000   -0.00744    1.64271
 30 O     0.00000   -0.00310   -1.37759
 31 Ti    0.00000   -0.00792    1.88001
 32 Ti    0.00000   -0.00865   -1.64399
 33 O    -0.97205   -0.02870    0.27166
 34 O     0.97205   -0.02870    0.27166
 35 O     0.00000   -0.05119   -0.76058
 36 O     0.00000   -0.02067    0.02993
 37 Ti    0.00000   -0.02356    0.00925
 38 Ti    0.00000   -0.01715   -0.00563
 39 O    -0.00835   -0.00577   -0.00832
 40 O     0.00835   -0.00577   -0.00832
 41 O    -0.00000    0.02033    0.01886
 42 O     0.00000   -0.00705    0.00710
 43 Ti    0.00000   -0.00645   -0.00750
 44 Ti    0.00000   -0.04623    0.01787
 45 O    -0.00749    0.01706    0.01752
 46 O     0.00749    0.01706    0.01752
 47 O    -0.00000    0.01551    0.01584
 48 O     0.00000   -0.00071    2.33794
 49 Ti    0.00000   -0.00030   -3.84176
 50 Ti    0.00000   -0.00025    2.86754
 51 O    -2.45470   -0.00013   -0.90902
 52 O     2.45470   -0.00013   -0.90902
 53 O     0.00000   -0.00717    1.64738
 54 O     0.00000   -0.00428   -1.37827
 55 Ti   -0.00000    0.00388    1.87754
 56 Ti    0.00000   -0.00891   -1.64437
 57 O    -0.97148   -0.02492    0.27141
 58 O     0.97148   -0.02492    0.27141
 59 O     0.00000   -0.04970   -0.77725
 60 O    -0.00000    0.00762   -0.01482
 61 Ti   -0.00000    0.00519    0.01022
 62 Ti    0.00000   -0.00248    0.00016
 63 O    -0.02446   -0.02417    0.01454
 64 O     0.02446   -0.02417    0.01454
 65 O    -0.00000    0.02393   -0.02211
 66 O    -0.00000    0.02151    0.03655
 67 Ti   -0.00000    0.00718   -0.02101
 68 Ti    0.00000   -0.02706   -0.01163
 69 O    -0.00620   -0.02335   -0.00433
 70 O     0.00620   -0.02335   -0.00433
 71 O    -0.00000    0.00702    0.02560
 72 O     0.00000   -0.02845    0.31849
 73 N     0.00000   -0.12382   -0.06084
 74 O     0.00000   -0.03544    0.93690
 75 N    -0.00000    0.12771   -1.14421

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.452004   16.696308    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.043787   17.885666    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453132   18.136636    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304815   -0.036355   17.995841    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252534   -0.036355   17.995841    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.440691   19.312844    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.476583   20.013362    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.138007   21.545565    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.430417   21.139960    ( 0.0000,  0.0000,  0.0000)
  21 O      4.509028   -0.070154   21.505028    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048322   -0.070154   21.505028    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.407843   22.631347    ( 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    4.435772   16.693818    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.940892   17.889173    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.439574   18.135460    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304093    2.947300   18.001049    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253257    2.947300   18.001049    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.429101   19.308481    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.457319   20.012579    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.844601   21.535059    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.416095   21.137363    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507206    2.912999   21.493417    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050144    2.912999   21.493417    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.379600   22.632685    ( 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    7.418653   16.695091    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.920576   17.885966    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420971   18.135018    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304312    5.933213   17.993963    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253038    5.933213   17.993963    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.405855   19.314875    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.436732   20.010462    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.824225   21.546458    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.398605   21.138105    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507457    5.899768   21.505367    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049893    5.899768   21.505367    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.367674   22.632003    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.127363   25.848835    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.700382   24.844600    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.470504   25.788904    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.799215   24.855013    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:04:39  -2.10   +inf  -622.191454    3      1      
iter:   2  15:07:09  -2.80  -3.37  -622.183164    3      1      
iter:   3  15:09:39  -3.15  -3.44  -622.175740    3      1      
iter:   4  15:12:10  -3.32  -3.49  -622.202422    3      1      
iter:   5  15:14:40  -3.56  -3.40  -622.194217    3      1      
iter:   6  15:17:10  -3.71  -3.51  -622.166817    4      1      
iter:   7  15:19:40  -4.04  -3.55  -622.185353    3      1      
iter:   8  15:22:10  -4.32  -3.84  -622.182555    3      1      
iter:   9  15:24:40  -4.66  -4.04  -622.183826    3      1      
iter:  10  15:27:10  -4.88  -4.01  -622.177998    3      1      
iter:  11  15:29:40  -5.22  -4.38  -622.177911    2      1      
iter:  12  15:32:10  -5.51  -4.43  -622.178351    2      1      
iter:  13  15:34:41  -5.75  -4.60  -622.178136    2      1      
iter:  14  15:37:11  -5.90  -4.80  -622.178328    2      1      
iter:  15  15:39:42  -6.23  -4.89  -622.178287    2      1      
iter:  16  15:42:12  -6.47  -4.95  -622.178232    2      1      
iter:  17  15:44:43  -6.63  -5.03  -622.178265    2      1      
iter:  18  15:47:13  -6.91  -5.23  -622.178286    2      1      
iter:  19  15:49:43  -7.13  -5.25  -622.178297    1      1      
iter:  20  15:52:12  -7.30  -5.33  -622.178299    2      1      
iter:  21  15:54:43  -7.61  -5.54  -622.178299    2      1      

Converged after 21 iterations.

Dipole moment: (-53.307191, -13.786976, 0.738570) |e|*Ang

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

Kinetic:       +667.041338
Potential:     -827.567488
External:        +0.000000
XC:            -493.691004
Entropy (-ST):   -0.289304
Local:          +32.183507
--------------------------
Free energy:   -622.322951
Extrapolated:  -622.178299

Fermi level: -5.26108

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.25496    0.22221
  0   298     -5.34482    0.15509
  0   299     -5.15303    0.05632
  0   300     -5.03992    0.02194

  1   297     -6.28169    0.44443
  1   298     -5.33990    0.30553
  1   299     -5.15251    0.11220
  1   300     -4.82753    0.00575



Forces in eV/Ang:
  0 O     0.00000   -0.00105    2.33672
  1 Ti   -0.00000    0.00073   -3.84080
  2 Ti    0.00000   -0.00023    2.86562
  3 O    -2.45499   -0.00007   -0.90911
  4 O     2.45499   -0.00007   -0.90911
  5 O     0.00000   -0.00754    1.64374
  6 O     0.00000   -0.00206   -1.37357
  7 Ti    0.00000   -0.00617    1.87094
  8 Ti    0.00000   -0.00866   -1.62763
  9 O    -0.96697   -0.02519    0.26905
 10 O     0.96697   -0.02519    0.26905
 11 O     0.00000   -0.04668   -0.74853
 12 O    -0.00000    0.03722    0.02700
 13 Ti   -0.00000    0.02154    0.01542
 14 Ti   -0.00000    0.03518    0.00675
 15 O    -0.05457    0.04151    0.00077
 16 O     0.05457    0.04151    0.00077
 17 O     0.00000   -0.01388   -0.00387
 18 O     0.00000   -0.02913   -0.00523
 19 Ti   -0.00000    0.03595   -0.04922
 20 Ti   -0.00000    0.04870   -0.04125
 21 O    -0.06409    0.01492   -0.00671
 22 O     0.06409    0.01492   -0.00671
 23 O     0.00000   -0.07289    0.00147
 24 O     0.00000   -0.00108    2.33652
 25 Ti   -0.00000    0.00178   -3.84040
 26 Ti    0.00000   -0.00009    2.86529
 27 O    -2.45504   -0.00010   -0.90915
 28 O     2.45504   -0.00010   -0.90915
 29 O     0.00000   -0.00737    1.64084
 30 O     0.00000   -0.00419   -1.37283
 31 Ti    0.00000   -0.00450    1.86678
 32 Ti    0.00000   -0.00703   -1.63954
 33 O    -0.96606   -0.02734    0.27092
 34 O     0.96606   -0.02734    0.27092
 35 O     0.00000   -0.05590   -0.74564
 36 O     0.00000   -0.02064    0.05382
 37 Ti    0.00000   -0.04783   -0.01066
 38 Ti    0.00000   -0.02254    0.00511
 39 O    -0.02779    0.01921   -0.03042
 40 O     0.02779    0.01921   -0.03042
 41 O     0.00000   -0.00742    0.04163
 42 O    -0.00000    0.05712    0.03927
 43 Ti    0.00000   -0.00273   -0.01252
 44 Ti    0.00000   -0.07783    0.00178
 45 O    -0.01527    0.04243    0.02031
 46 O     0.01527    0.04243    0.02031
 47 O    -0.00000    0.01602    0.00819
 48 O     0.00000   -0.00087    2.33668
 49 Ti   -0.00000    0.00074   -3.84025
 50 Ti    0.00000   -0.00012    2.86580
 51 O    -2.45507   -0.00026   -0.90914
 52 O     2.45507   -0.00026   -0.90914
 53 O     0.00000   -0.00712    1.64261
 54 O     0.00000   -0.00410   -1.37409
 55 Ti   -0.00000    0.00811    1.86918
 56 Ti    0.00000   -0.00650   -1.63393
 57 O    -0.96632   -0.02618    0.26977
 58 O     0.96632   -0.02618    0.26977
 59 O     0.00000   -0.04810   -0.77668
 60 O     0.00000   -0.01074    0.03031
 61 Ti   -0.00000    0.01876   -0.00241
 62 Ti    0.00000   -0.02379    0.03416
 63 O    -0.02966   -0.04154    0.00335
 64 O     0.02966   -0.04154    0.00335
 65 O     0.00000   -0.00558   -0.06333
 66 O    -0.00000    0.08113    0.08714
 67 Ti   -0.00000    0.05205   -0.04484
 68 Ti    0.00000   -0.03961   -0.04912
 69 O    -0.03468   -0.06085    0.00047
 70 O     0.03468   -0.06085    0.00047
 71 O     0.00000   -0.03626    0.02589
 72 O    -0.00000    0.02630    0.21026
 73 N     0.00000   -0.16378    0.08072
 74 O     0.00000   -0.07669    0.82878
 75 N    -0.00000    0.15374   -1.07761

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.452684   16.696218    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.043146   17.886202    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453820   18.135892    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304062   -0.036071   17.996289    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253288   -0.036071   17.996289    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.441212   19.312325    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477668   20.013740    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.137630   21.545171    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.430225   21.140023    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508053   -0.069854   21.504821    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049297   -0.069854   21.504821    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.407102   22.631020    ( 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    4.435372   16.694551    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.940523   17.889369    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.439139   18.135700    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303835    2.947169   18.000734    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253514    2.947169   18.000734    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.429144   19.308836    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.457684   20.012913    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.844747   21.535104    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.414705   21.137691    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506873    2.913186   21.494353    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050477    2.913186   21.494353    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.380499   22.632720    ( 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    7.418821   16.694476    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.920703   17.886258    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420912   18.135218    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303641    5.932391   17.994442    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253708    5.932391   17.994442    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.406716   19.313527    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.437649   20.011364    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.824857   21.545754    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.397425   21.137393    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507234    5.898671   21.505107    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050116    5.898671   21.505107    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.368100   22.632189    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.122217   25.861167    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.693577   24.855994    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.459732   25.795513    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.791257   24.862267    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:26:52  -2.78   +inf  -622.166295    4      1      
iter:   2  16:29:22  -3.54  -3.36  -622.188250    3      1      
iter:   3  16:31:52  -4.17  -3.65  -622.182524    3      1      
iter:   4  16:34:22  -4.23  -3.77  -622.177308    3      1      
iter:   5  16:36:52  -4.56  -3.93  -622.185117    3      1      
iter:   6  16:39:23  -4.50  -3.92  -622.180285    3      1      
iter:   7  16:41:54  -5.02  -4.24  -622.178152    3      1      
iter:   8  16:44:24  -5.27  -4.18  -622.181868    3      1      
iter:   9  16:46:54  -5.56  -4.34  -622.179879    3      1      
iter:  10  16:49:25  -5.87  -4.67  -622.179898    2      1      
iter:  11  16:51:55  -6.34  -4.77  -622.180084    2      1      
iter:  12  16:54:25  -6.45  -4.86  -622.179976    2      1      
iter:  13  16:56:56  -6.67  -5.00  -622.179961    2      1      
iter:  14  16:59:26  -7.00  -5.03  -622.179960    2      1      
iter:  15  17:01:56  -7.19  -5.15  -622.179959    2      1      
iter:  16  17:04:27  -7.23  -5.32  -622.179967    2      1      
iter:  17  17:06:56  -7.55  -5.51  -622.179968    2      1      

Converged after 17 iterations.

Dipole moment: (-53.306575, -13.945358, 0.743953) |e|*Ang

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

Kinetic:       +667.342342
Potential:     -827.805317
External:        +0.000000
XC:            -493.755818
Entropy (-ST):   -0.289847
Local:          +32.183749
--------------------------
Free energy:   -622.324891
Extrapolated:  -622.179968

Fermi level: -5.25474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.25003    0.22221
  0   298     -5.33845    0.15508
  0   299     -5.14632    0.05616
  0   300     -5.03455    0.02213

  1   297     -6.27680    0.44443
  1   298     -5.33359    0.30555
  1   299     -5.14581    0.11189
  1   300     -4.82238    0.00581



Forces in eV/Ang:
  0 O     0.00000   -0.00088    2.33685
  1 Ti   -0.00000    0.00017   -3.83995
  2 Ti    0.00000   -0.00024    2.86553
  3 O    -2.45473   -0.00003   -0.90895
  4 O     2.45473   -0.00003   -0.90895
  5 O     0.00000   -0.00725    1.64396
  6 O     0.00000   -0.00220   -1.37225
  7 Ti    0.00000   -0.00802    1.86827
  8 Ti    0.00000   -0.00891   -1.62966
  9 O    -0.96598   -0.02382    0.26912
 10 O     0.96598   -0.02382    0.26912
 11 O     0.00000   -0.04675   -0.74506
 12 O    -0.00000    0.02561    0.03009
 13 Ti   -0.00000    0.01145    0.00283
 14 Ti   -0.00000    0.02470    0.01179
 15 O    -0.03728    0.03572   -0.00361
 16 O     0.03728    0.03572   -0.00361
 17 O     0.00000   -0.01473    0.00176
 18 O     0.00000   -0.04271   -0.01196
 19 Ti   -0.00000    0.02770   -0.04474
 20 Ti   -0.00000    0.03939   -0.04257
 21 O    -0.04201    0.00670   -0.00550
 22 O     0.04201    0.00670   -0.00550
 23 O     0.00000   -0.05371    0.00672
 24 O     0.00000   -0.00117    2.33674
 25 Ti   -0.00000    0.00149   -3.84020
 26 Ti    0.00000   -0.00006    2.86538
 27 O    -2.45469   -0.00013   -0.90894
 28 O     2.45469   -0.00013   -0.90894
 29 O     0.00000   -0.00756    1.64226
 30 O     0.00000   -0.00453   -1.37198
 31 Ti    0.00000   -0.00091    1.86500
 32 Ti    0.00000   -0.00646   -1.63864
 33 O    -0.96588   -0.02702    0.27112
 34 O     0.96588   -0.02702    0.27112
 35 O     0.00000   -0.05669   -0.74752
 36 O     0.00000   -0.01005    0.04398
 37 Ti    0.00000   -0.03597   -0.01086
 38 Ti    0.00000   -0.01384    0.00408
 39 O    -0.02359    0.01880   -0.02919
 40 O     0.02359    0.01880   -0.02919
 41 O     0.00000   -0.00921    0.03650
 42 O    -0.00000    0.04724    0.03621
 43 Ti    0.00000   -0.00075   -0.00769
 44 Ti    0.00000   -0.06054   -0.00768
 45 O    -0.00460    0.03476    0.02305
 46 O     0.00460    0.03476    0.02305
 47 O    -0.00000    0.01480    0.00238
 48 O     0.00000   -0.00093    2.33667
 49 Ti   -0.00000    0.00158   -3.83964
 50 Ti    0.00000   -0.00014    2.86574
 51 O    -2.45477   -0.00027   -0.90894
 52 O     2.45477   -0.00027   -0.90894
 53 O     0.00000   -0.00713    1.64101
 54 O     0.00000   -0.00362   -1.37285
 55 Ti   -0.00000    0.00639    1.86902
 56 Ti    0.00000   -0.00667   -1.63131
 57 O    -0.96628   -0.02759    0.26995
 58 O     0.96628   -0.02759    0.26995
 59 O     0.00000   -0.04783   -0.77302
 60 O     0.00000   -0.01187    0.04710
 61 Ti   -0.00000    0.01696   -0.01187
 62 Ti    0.00000   -0.02207    0.03266
 63 O    -0.01887   -0.03240    0.00155
 64 O     0.01887   -0.03240    0.00155
 65 O     0.00000   -0.00608   -0.04840
 66 O    -0.00000    0.06978    0.07354
 67 Ti   -0.00000    0.04488   -0.03262
 68 Ti    0.00000   -0.03039   -0.04658
 69 O    -0.03025   -0.03897    0.00121
 70 O     0.03025   -0.03897    0.00121
 71 O     0.00000   -0.03559    0.01814
 72 O    -0.00000    0.03998    0.20871
 73 N     0.00000   -0.15730   -0.00476
 74 O    -0.00000    0.07224    0.94363
 75 N    -0.00000    0.00086   -1.23780

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.454488   16.695956    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.040982   17.887585    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.455402   18.133388    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302692   -0.036035   17.998178    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254658   -0.036035   17.998178    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.444008   19.311419    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.481622   20.014508    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.137185   21.544955    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.430715   21.140670    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506144   -0.068847   21.505264    ( 0.0000,  0.0000,  0.0000)
  22 O      2.051205   -0.068847   21.505264    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.406424   22.630110    ( 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    4.435086   16.696167    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.940529   17.890542    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438679   18.136139    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303564    2.946071   18.001434    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253786    2.946071   18.001434    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.431347   19.309735    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.458468   20.013622    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.844358   21.533562    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.413105   21.138839    ( 0.0000,  0.0000,  0.0000)
  45 O      4.505887    2.913578   21.496828    ( 0.0000,  0.0000,  0.0000)
  46 O      2.051463    2.913578   21.496828    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.382614   22.633187    ( 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    7.419920   16.692907    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.921760   17.887173    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.421213   18.135465    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302390    5.930468   17.995811    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254960    5.930468   17.995811    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.410601   19.311668    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.439410   20.012957    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.825352   21.545260    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.396529   21.136991    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506872    5.896830   21.505092    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050478    5.896830   21.505092    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.370034   22.633362    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.097046   25.892253    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.670790   24.888511    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.452949   25.803708    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.774254   24.881921    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:18:33  -1.99   +inf  -622.161780    5      1      
iter:   2  18:21:02  -2.70  -2.91  -622.216823    4      1      
iter:   3  18:23:32  -3.36  -3.23  -622.197196    3      1      
iter:   4  18:26:02  -3.13  -3.33  -622.152052    4      1      
iter:   5  18:28:31  -3.19  -2.97  -622.209316    4      1      
iter:   6  18:31:02  -3.82  -3.36  -622.211914    2      1      
iter:   7  18:33:33  -3.89  -3.33  -622.186330    3      1      
iter:   8  18:36:03  -4.03  -3.61  -622.172369    3      1      
iter:   9  18:38:33  -4.25  -3.77  -622.162236    3      1      
iter:  10  18:41:03  -4.59  -3.64  -622.170301    3      1      
iter:  11  18:43:34  -4.97  -4.06  -622.173203    3      1      
iter:  12  18:46:03  -5.29  -4.01  -622.168029    3      1      
iter:  13  18:48:33  -5.44  -4.08  -622.168692    3      1      
iter:  14  18:51:03  -5.74  -4.24  -622.170400    3      1      
iter:  15  18:53:32  -6.20  -4.41  -622.170248    2      1      
iter:  16  18:56:03  -6.37  -4.52  -622.170315    2      1      
iter:  17  18:58:32  -6.51  -4.64  -622.170246    2      1      
iter:  18  19:01:02  -7.03  -4.84  -622.170208    2      1      
iter:  19  19:03:31  -7.03  -4.92  -622.170249    2      1      
iter:  20  19:06:00  -7.13  -5.13  -622.170259    2      1      
iter:  21  19:08:30  -7.55  -5.26  -622.170257    2      1      

Converged after 21 iterations.

Dipole moment: (-53.305485, -14.296496, 0.760084) |e|*Ang

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

Kinetic:       +667.657919
Potential:     -828.059918
External:        +0.000000
XC:            -493.805635
Entropy (-ST):   -0.292977
Local:          +32.183865
--------------------------
Free energy:   -622.316746
Extrapolated:  -622.170257

Fermi level: -5.23638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.23517    0.22221
  0   298     -5.31798    0.15409
  0   299     -5.12927    0.05671
  0   300     -5.01916    0.02273

  1   297     -6.26195    0.44443
  1   298     -5.31310    0.30352
  1   299     -5.12872    0.11295
  1   300     -4.80746    0.00601



Forces in eV/Ang:
  0 O     0.00000   -0.00045    2.33631
  1 Ti    0.00000   -0.00114   -3.83898
  2 Ti    0.00000   -0.00037    2.86340
  3 O    -2.45436    0.00011   -0.90901
  4 O     2.45436    0.00011   -0.90901
  5 O     0.00000   -0.00652    1.64408
  6 O     0.00000   -0.00225   -1.36769
  7 Ti    0.00000   -0.01570    1.85818
  8 Ti    0.00000   -0.01014   -1.63151
  9 O    -0.96219   -0.02006    0.26866
 10 O     0.96219   -0.02006    0.26866
 11 O     0.00000   -0.04679   -0.73076
 12 O    -0.00000    0.00476    0.04113
 13 Ti    0.00000   -0.01192   -0.02392
 14 Ti   -0.00000    0.00368    0.02961
 15 O    -0.00634    0.03546   -0.01867
 16 O     0.00634    0.03546   -0.01867
 17 O     0.00000   -0.02672    0.01686
 18 O     0.00000   -0.08993   -0.03386
 19 Ti   -0.00000    0.01438   -0.04040
 20 Ti   -0.00000    0.02608   -0.05276
 21 O     0.00166   -0.01014   -0.00894
 22 O    -0.00166   -0.01014   -0.00894
 23 O     0.00000   -0.02608    0.01602
 24 O     0.00000   -0.00139    2.33641
 25 Ti   -0.00000    0.00067   -3.84089
 26 Ti   -0.00000    0.00003    2.86364
 27 O    -2.45412   -0.00020   -0.90891
 28 O     2.45412   -0.00020   -0.90891
 29 O     0.00000   -0.00794    1.64515
 30 O     0.00000   -0.00583   -1.36884
 31 Ti   -0.00000    0.00918    1.85616
 32 Ti    0.00000   -0.00420   -1.63458
 33 O    -0.96391   -0.02602    0.27133
 34 O     0.96391   -0.02602    0.27133
 35 O     0.00000   -0.06039   -0.74804
 36 O    -0.00000    0.01332    0.02669
 37 Ti    0.00000   -0.01411   -0.01617
 38 Ti   -0.00000    0.00176    0.00720
 39 O    -0.01774    0.03040   -0.03608
 40 O     0.01774    0.03040   -0.03608
 41 O     0.00000   -0.02251    0.03320
 42 O    -0.00000    0.02941    0.03005
 43 Ti   -0.00000    0.01044    0.01469
 44 Ti    0.00000   -0.02908   -0.02889
 45 O     0.02394    0.02184    0.02112
 46 O    -0.02394    0.02184    0.02112
 47 O    -0.00000    0.00569   -0.01891
 48 O     0.00000   -0.00107    2.33581
 49 Ti   -0.00000    0.00365   -3.83932
 50 Ti    0.00000   -0.00010    2.86384
 51 O    -2.45431   -0.00033   -0.90894
 52 O     2.45431   -0.00033   -0.90894
 53 O     0.00000   -0.00701    1.63700
 54 O     0.00000   -0.00220   -1.36904
 55 Ti   -0.00000    0.00407    1.86656
 56 Ti    0.00000   -0.00675   -1.62358
 57 O    -0.96525   -0.03063    0.26998
 58 O     0.96525   -0.03063    0.26998
 59 O     0.00000   -0.04645   -0.76527
 60 O     0.00000   -0.01594    0.09202
 61 Ti   -0.00000    0.01483   -0.03300
 62 Ti    0.00000   -0.02306    0.04146
 63 O     0.00388   -0.01144   -0.00725
 64 O    -0.00388   -0.01144   -0.00725
 65 O     0.00000   -0.02281   -0.01761
 66 O    -0.00000    0.04532    0.04557
 67 Ti   -0.00000    0.04116   -0.00774
 68 Ti    0.00000   -0.02176   -0.05173
 69 O    -0.02392    0.00181    0.00147
 70 O     0.02392    0.00181    0.00147
 71 O     0.00000   -0.05057   -0.00237
 72 O     0.00000   -0.01800    0.21882
 73 N     0.00000   -0.22360   -0.00399
 74 O    -0.00000    0.27149    1.21293
 75 N     0.00000   -0.22596   -1.44961

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.456192   16.695706    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.038885   17.888934    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.456876   18.130925    ( 0.0000,  0.0000,  0.0000)
  15 O      1.301439   -0.035910   17.999958    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255910   -0.035910   17.999958    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.446620   19.310585    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.485253   20.015185    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.136803   21.544827    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.431162   21.141277    ( 0.0000,  0.0000,  0.0000)
  21 O      4.504416   -0.067756   21.505639    ( 0.0000,  0.0000,  0.0000)
  22 O      2.052933   -0.067756   21.505639    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.405784   22.629256    ( 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    4.434855   16.697722    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.940564   17.891694    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438263   18.136502    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303345    2.945047   18.002074    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254004    2.945047   18.002074    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.433582   19.310669    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.459033   20.014244    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.843966   21.532080    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.411620   21.139934    ( 0.0000,  0.0000,  0.0000)
  45 O      4.505014    2.914029   21.499183    ( 0.0000,  0.0000,  0.0000)
  46 O      2.052335    2.914029   21.499183    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.384596   22.633701    ( 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    7.421037   16.691499    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.922828   17.888016    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.421518   18.135690    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301224    5.928714   17.997144    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256126    5.928714   17.997144    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.414343   19.310040    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.440880   20.014361    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.825754   21.544922    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.395698   21.136650    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506558    5.895250   21.505091    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050791    5.895250   21.505091    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.371860   22.634577    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.071422   25.922969    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.647887   24.920796    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.446840   25.812071    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.757698   24.900968    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:02:45  -2.02   +inf  -622.148574    5      1      
iter:   2  20:05:17  -2.78  -3.01  -622.194058    4      1      
iter:   3  20:07:48  -3.40  -3.29  -622.176819    3      1      
iter:   4  20:10:18  -3.15  -3.40  -622.138897    4      1      
iter:   5  20:12:48  -3.37  -3.07  -622.189013    4      1      
iter:   6  20:15:19  -4.10  -3.42  -622.184997    3      1      
iter:   7  20:17:48  -3.83  -3.46  -622.155066    4      1      
iter:   8  20:20:18  -4.07  -3.74  -622.146064    3      1      
iter:   9  20:22:49  -4.48  -3.45  -622.163335    3      1      
iter:  10  20:25:18  -4.90  -3.99  -622.158160    3      1      
iter:  11  20:27:49  -5.34  -4.14  -622.159509    3      1      
iter:  12  20:30:19  -5.47  -4.23  -622.160641    3      1      
iter:  13  20:32:49  -5.80  -4.33  -622.158962    3      1      
iter:  14  20:35:20  -6.12  -4.52  -622.159006    2      1      
iter:  15  20:37:50  -6.32  -4.68  -622.159062    2      1      
iter:  16  20:40:20  -6.69  -4.77  -622.159000    2      1      
iter:  17  20:42:50  -6.95  -4.93  -622.159029    2      1      
iter:  18  20:45:19  -7.21  -5.08  -622.159013    2      1      
iter:  19  20:47:49  -7.27  -5.15  -622.159000    2      1      
iter:  20  20:50:18  -7.70  -5.47  -622.159006    2      1      

Converged after 20 iterations.

Dipole moment: (-53.304507, -14.675719, 0.774070) |e|*Ang

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

Kinetic:       +667.860973
Potential:     -828.233356
External:        +0.000000
XC:            -493.827551
Entropy (-ST):   -0.295937
Local:          +32.188896
--------------------------
Free energy:   -622.306975
Extrapolated:  -622.159006

Fermi level: -5.22045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.22233    0.22221
  0   298     -5.30001    0.15312
  0   299     -5.11465    0.05727
  0   300     -5.00566    0.02323

  1   297     -6.24913    0.44443
  1   298     -5.29511    0.30154
  1   299     -5.11406    0.11404
  1   300     -4.79446    0.00619



Forces in eV/Ang:
  0 O     0.00000   -0.00005    2.33597
  1 Ti    0.00000   -0.00234   -3.83794
  2 Ti    0.00000   -0.00051    2.86147
  3 O    -2.45377    0.00024   -0.90882
  4 O     2.45377    0.00024   -0.90882
  5 O     0.00000   -0.00584    1.64420
  6 O     0.00000   -0.00230   -1.36293
  7 Ti    0.00000   -0.02323    1.84831
  8 Ti    0.00000   -0.01123   -1.63313
  9 O    -0.95843   -0.01661    0.26799
 10 O     0.95843   -0.01661    0.26799
 11 O     0.00000   -0.04671   -0.71627
 12 O     0.00000   -0.01247    0.05170
 13 Ti    0.00000   -0.03242   -0.04883
 14 Ti    0.00000   -0.01553    0.04501
 15 O     0.02120    0.03738   -0.03083
 16 O    -0.02120    0.03738   -0.03083
 17 O     0.00000   -0.03885    0.03547
 18 O     0.00000   -0.10691   -0.05363
 19 Ti   -0.00000    0.00349   -0.03602
 20 Ti   -0.00000    0.01452   -0.06058
 21 O     0.03928   -0.02704   -0.01116
 22 O    -0.03928   -0.02704   -0.01116
 23 O     0.00000   -0.00170    0.02560
 24 O     0.00000   -0.00158    2.33628
 25 Ti    0.00000   -0.00014   -3.84140
 26 Ti   -0.00000    0.00012    2.86207
 27 O    -2.45334   -0.00027   -0.90865
 28 O     2.45334   -0.00027   -0.90865
 29 O     0.00000   -0.00826    1.64809
 30 O     0.00000   -0.00704   -1.36537
 31 Ti   -0.00000    0.01878    1.84748
 32 Ti    0.00000   -0.00227   -1.63106
 33 O    -0.96191   -0.02500    0.27142
 34 O     0.96191   -0.02500    0.27142
 35 O     0.00000   -0.06390   -0.74780
 36 O    -0.00000    0.03715    0.01171
 37 Ti   -0.00000    0.00644   -0.02226
 38 Ti   -0.00000    0.01606    0.01119
 39 O    -0.01201    0.04192   -0.04255
 40 O     0.01201    0.04192   -0.04255
 41 O     0.00000   -0.03010    0.03215
 42 O    -0.00000    0.01585    0.02480
 43 Ti   -0.00000    0.02050    0.03627
 44 Ti    0.00000    0.00045   -0.04694
 45 O     0.04991    0.00805    0.01396
 46 O    -0.04991    0.00805    0.01396
 47 O     0.00000   -0.00600   -0.03848
 48 O     0.00000   -0.00122    2.33520
 49 Ti   -0.00000    0.00558   -3.83893
 50 Ti    0.00000   -0.00007    2.86215
 51 O    -2.45362   -0.00038   -0.90868
 52 O     2.45362   -0.00038   -0.90868
 53 O     0.00000   -0.00691    1.63336
 54 O     0.00000   -0.00088   -1.36495
 55 Ti   -0.00000    0.00207    1.86389
 56 Ti    0.00000   -0.00674   -1.61667
 57 O    -0.96418   -0.03341    0.26988
 58 O     0.96418   -0.03341    0.26988
 59 O     0.00000   -0.04511   -0.75769
 60 O     0.00000   -0.01824    0.13201
 61 Ti   -0.00000    0.01210   -0.05202
 62 Ti    0.00000   -0.02406    0.05045
 63 O     0.02762    0.00965   -0.01652
 64 O    -0.02762    0.00965   -0.01652
 65 O     0.00000   -0.04539    0.01861
 66 O    -0.00000    0.02074    0.01590
 67 Ti   -0.00000    0.03800    0.01534
 68 Ti    0.00000   -0.01310   -0.05519
 69 O    -0.01844    0.03670    0.00138
 70 O     0.01844    0.03670    0.00138
 71 O     0.00000   -0.06870   -0.02191
 72 O    -0.00000    0.01592    0.21345
 73 N     0.00000   -0.09034   -0.08207
 74 O    -0.00000    0.39052    1.41682
 75 N     0.00000   -0.30104   -1.61036

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
                  N               
            O   O                 
                                  
          OTi   O   TiO           
            O                     
        OTi   O   TiO             
          O     Ti                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          O    Ti   Oi            
           Ti   O     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    1.457954   16.695569    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.036768   17.890263    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.458321   18.128508    ( 0.0000,  0.0000,  0.0000)
  15 O      1.300257   -0.035741   18.001774    ( 0.0000,  0.0000,  0.0000)
  16 O      5.257092   -0.035741   18.001774    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.449324   19.309956    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.489047   20.015828    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.136455   21.544804    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.431901   21.141933    ( 0.0000,  0.0000,  0.0000)
  21 O      4.502762   -0.066613   21.506216    ( 0.0000,  0.0000,  0.0000)
  22 O      2.054587   -0.066613   21.506216    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.405289   22.628436    ( 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    4.434759   16.699296    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.940740   17.892871    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437930   18.136897    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303150    2.944072   18.002823    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254199    2.944072   18.002823    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.436064   19.311683    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.459696   20.014885    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.843544   21.530542    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.410491   21.141036    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504214    2.914570   21.501463    ( 0.0000,  0.0000,  0.0000)
  46 O      2.053136    2.914570   21.501463    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.386433   22.634221    ( 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    7.422254   16.690280    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.924005   17.888886    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.421840   18.136009    ( 0.0000,  0.0000,  0.0000)
  63 O      1.300165    5.927066   17.998444    ( 0.0000,  0.0000,  0.0000)
  64 O      5.257185    5.927066   17.998444    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.418062   19.308770    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442322   20.015724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.826096   21.544810    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.395202   21.136526    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506241    5.893843   21.505282    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051108    5.893843   21.505282    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.373598   22.635867    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.044559   25.952606    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.626461   24.953203    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.444374   25.818336    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.743167   24.921198    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:29:32  -2.03   +inf  -622.130951    5      1      
iter:   2  21:32:02  -2.73  -2.93  -622.187106    4      1      
iter:   3  21:34:32  -3.37  -3.24  -622.165709    3      1      
iter:   4  21:37:01  -3.24  -3.35  -622.119453    4      1      
iter:   5  21:39:30  -3.24  -3.10  -622.180891    4      1      
iter:   6  21:41:59  -3.85  -3.34  -622.183595    2      1      
iter:   7  21:44:29  -3.82  -3.31  -622.151090    4      1      
iter:   8  21:46:58  -3.98  -3.67  -622.137880    3      1      
iter:   9  21:49:28  -4.55  -3.75  -622.144234    3      1      
iter:  10  21:51:58  -4.33  -3.93  -622.128375    3      1      
iter:  11  21:54:27  -4.75  -3.57  -622.139698    3      1      
iter:  12  21:56:57  -5.26  -4.08  -622.140998    3      1      
iter:  13  21:59:27  -5.47  -4.10  -622.140836    2      1      
iter:  14  22:01:56  -5.72  -4.34  -622.139194    3      1      
iter:  15  22:04:25  -5.97  -4.44  -622.139702    2      1      
iter:  16  22:06:55  -6.47  -4.51  -622.139869    2      1      
iter:  17  22:09:25  -6.52  -4.62  -622.139783    2      1      
iter:  18  22:11:54  -6.90  -4.81  -622.139761    2      1      
iter:  19  22:14:24  -7.13  -4.92  -622.139746    2      1      
iter:  20  22:16:54  -7.42  -5.26  -622.139753    2      1      

Converged after 20 iterations.

Dipole moment: (-53.303527, -15.073865, 0.791704) |e|*Ang

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

Kinetic:       +668.230859
Potential:     -828.535128
External:        +0.000000
XC:            -493.880328
Entropy (-ST):   -0.299380
Local:          +32.194535
--------------------------
Free energy:   -622.289443
Extrapolated:  -622.139753

Fermi level: -5.20052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.20611    0.22221
  0   298     -5.27765    0.15196
  0   299     -5.09636    0.05796
  0   300     -4.98864    0.02384

  1   297     -6.23296    0.44443
  1   298     -5.27270    0.29911
  1   299     -5.09572    0.11539
  1   300     -4.77793    0.00640



Forces in eV/Ang:
  0 O    -0.00000    0.00031    2.33567
  1 Ti    0.00000   -0.00345   -3.83716
  2 Ti    0.00000   -0.00063    2.85930
  3 O    -2.45324    0.00036   -0.90885
  4 O     2.45324    0.00036   -0.90885
  5 O     0.00000   -0.00518    1.64427
  6 O     0.00000   -0.00232   -1.35812
  7 Ti    0.00000   -0.03093    1.83828
  8 Ti    0.00000   -0.01220   -1.63469
  9 O    -0.95499   -0.01320    0.26761
 10 O     0.95499   -0.01320    0.26761
 11 O     0.00000   -0.04652   -0.70220
 12 O     0.00000   -0.02794    0.06055
 13 Ti    0.00000   -0.05183   -0.07276
 14 Ti    0.00000   -0.03419    0.05821
 15 O     0.04809    0.04149   -0.04245
 16 O    -0.04809    0.04149   -0.04245
 17 O     0.00000   -0.05310    0.05692
 18 O     0.00000   -0.10419   -0.07172
 19 Ti    0.00000   -0.00658   -0.03218
 20 Ti   -0.00000    0.00236   -0.06763
 21 O     0.07621   -0.04401   -0.01496
 22 O    -0.07621   -0.04401   -0.01496
 23 O    -0.00000    0.01901    0.03357
 24 O     0.00000   -0.00175    2.33617
 25 Ti    0.00000   -0.00090   -3.84203
 26 Ti   -0.00000    0.00020    2.86025
 27 O    -2.45264   -0.00034   -0.90860
 28 O     2.45264   -0.00034   -0.90860
 29 O     0.00000   -0.00854    1.65075
 30 O     0.00000   -0.00825   -1.36189
 31 Ti   -0.00000    0.02834    1.83845
 32 Ti    0.00000   -0.00038   -1.62749
 33 O    -0.96009   -0.02399    0.27171
 34 O     0.96009   -0.02399    0.27171
 35 O     0.00000   -0.06736   -0.74749
 36 O    -0.00000    0.06102   -0.00259
 37 Ti   -0.00000    0.02657   -0.02845
 38 Ti   -0.00000    0.02904    0.01486
 39 O    -0.00599    0.05443   -0.04898
 40 O     0.00599    0.05443   -0.04898
 41 O     0.00000   -0.03637    0.03258
 42 O    -0.00000    0.00124    0.01831
 43 Ti   -0.00000    0.03023    0.05574
 44 Ti   -0.00000    0.02818   -0.06547
 45 O     0.07459   -0.00344    0.00364
 46 O    -0.07459   -0.00344    0.00364
 47 O     0.00000   -0.01995   -0.05584
 48 O     0.00000   -0.00135    2.33461
 49 Ti   -0.00000    0.00738   -3.83875
 50 Ti    0.00000   -0.00003    2.86018
 51 O    -2.45301   -0.00043   -0.90864
 52 O     2.45301   -0.00043   -0.90864
 53 O     0.00000   -0.00677    1.62998
 54 O    -0.00000    0.00045   -1.36089
 55 Ti   -0.00000    0.00029    1.86108
 56 Ti    0.00000   -0.00676   -1.61020
 57 O    -0.96341   -0.03590    0.27004
 58 O     0.96341   -0.03590    0.27004
 59 O     0.00000   -0.04361   -0.75056
 60 O     0.00000   -0.01827    0.16826
 61 Ti   -0.00000    0.00911   -0.06987
 62 Ti    0.00000   -0.02510    0.05812
 63 O     0.05194    0.03382   -0.02669
 64 O    -0.05194    0.03382   -0.02669
 65 O     0.00000   -0.06101    0.05139
 66 O     0.00000   -0.00448   -0.01485
 67 Ti   -0.00000    0.03480    0.03514
 68 Ti    0.00000   -0.00582   -0.05938
 69 O    -0.01210    0.06939    0.00031
 70 O     0.01210    0.06939    0.00031
 71 O     0.00000   -0.08857   -0.04030
 72 O    -0.00000    0.04777    0.21616
 73 N     0.00000   -0.12710   -0.02213
 74 O    -0.00000    0.63482    1.69805
 75 N     0.00000   -0.54193   -1.92436

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
                  N               
            O   O                 
                                  
          OTi   O   TiO           
            O                     
        OTi   O   TiO             
          O     Ti                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          O    Ti   Oi            
           Ti   O     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    1.459776   16.695615    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.034656   17.891472    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.459647   18.126254    ( 0.0000,  0.0000,  0.0000)
  15 O      1.299343   -0.035538   18.003686    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258007   -0.035538   18.003686    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.452214   19.309954    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.493674   20.016424    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.136198   21.545029    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.433178   21.142711    ( 0.0000,  0.0000,  0.0000)
  21 O      4.501390   -0.065428   21.507245    ( 0.0000,  0.0000,  0.0000)
  22 O      2.055959   -0.065428   21.507245    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.405156   22.627758    ( 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    4.434998   16.700786    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.941238   17.894123    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437813   18.137345    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303080    2.943137   18.003903    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254270    2.943137   18.003903    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.439068   19.312834    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.460465   20.015480    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.843015   21.528807    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.410195   21.142118    ( 0.0000,  0.0000,  0.0000)
  45 O      4.503508    2.915276   21.503516    ( 0.0000,  0.0000,  0.0000)
  46 O      2.053841    2.915276   21.503516    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.387919   22.634836    ( 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    7.423695   16.689384    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.925397   17.889784    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.422234   18.136388    ( 0.0000,  0.0000,  0.0000)
  63 O      1.299476    5.925776   17.999649    ( 0.0000,  0.0000,  0.0000)
  64 O      5.257873    5.925776   17.999649    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.421940   19.308349    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443515   20.016776    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.826216   21.545148    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.395503   21.136948    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505971    5.892904   21.505858    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051378    5.892904   21.505858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.375166   22.637290    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.015299   25.979879    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.605452   24.986433    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.453391   25.819836    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.729893   24.941099    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:36:09  -1.97   +inf  -622.109148    4      1      
iter:   2  22:38:39  -2.75  -3.18  -622.138859    3      1      
iter:   3  22:41:08  -3.26  -3.35  -622.125214    3      1      
iter:   4  22:43:38  -3.01  -3.46  -622.103326    3      1      
iter:   5  22:46:08  -3.74  -3.42  -622.125448    3      1      
iter:   6  22:48:37  -4.09  -3.67  -622.109046    3      1      
iter:   7  22:51:06  -4.22  -3.67  -622.112054    3      1      
iter:   8  22:53:36  -4.42  -3.85  -622.118441    3      1      
iter:   9  22:56:06  -4.92  -4.24  -622.117900    2      1      
iter:  10  22:58:36  -5.26  -4.30  -622.117987    2      1      
iter:  11  23:01:07  -5.42  -4.34  -622.117616    2      1      
iter:  12  23:03:36  -5.55  -4.58  -622.117454    2      1      
iter:  13  23:06:07  -5.84  -4.66  -622.117540    2      1      
iter:  14  23:08:37  -6.15  -4.70  -622.117513    2      1      
iter:  15  23:11:07  -6.35  -4.86  -622.117588    2      1      
iter:  16  23:13:37  -6.54  -5.14  -622.117559    2      1      
iter:  17  23:16:08  -6.75  -5.21  -622.117552    1      1      
iter:  18  23:18:38  -6.98  -5.36  -622.117549    2      1      
iter:  19  23:21:07  -7.19  -5.39  -622.117573    2      1      
iter:  20  23:23:35  -7.29  -5.56  -622.117576    2      1      
iter:  21  23:25:58  -7.48  -5.65  -622.117587    2      1      

Converged after 21 iterations.

Dipole moment: (-53.302899, -15.495638, 0.806064) |e|*Ang

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

Kinetic:       +668.272221
Potential:     -828.570054
External:        +0.000000
XC:            -493.865896
Entropy (-ST):   -0.303217
Local:          +32.197749
--------------------------
Free energy:   -622.269195
Extrapolated:  -622.117587

Fermi level: -5.18398

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.19300    0.22221
  0   298     -5.25775    0.15033
  0   299     -5.08271    0.05921
  0   300     -4.97474    0.02441

  1   297     -6.21988    0.44443
  1   298     -5.25268    0.29569
  1   299     -5.08201    0.11782
  1   300     -4.76437    0.00659



Forces in eV/Ang:
  0 O    -0.00000    0.00063    2.33451
  1 Ti    0.00000   -0.00440   -3.83637
  2 Ti    0.00000   -0.00072    2.85717
  3 O    -2.45211    0.00048   -0.90868
  4 O     2.45211    0.00048   -0.90868
  5 O     0.00000   -0.00456    1.64580
  6 O     0.00000   -0.00231   -1.35273
  7 Ti    0.00000   -0.03857    1.83053
  8 Ti    0.00000   -0.01298   -1.63474
  9 O    -0.95232   -0.00995    0.26837
 10 O     0.95232   -0.00995    0.26837
 11 O     0.00000   -0.04613   -0.68649
 12 O     0.00000   -0.03940    0.06836
 13 Ti    0.00000   -0.06849   -0.08906
 14 Ti    0.00000   -0.04992    0.07175
 15 O     0.06990    0.04680   -0.05225
 16 O    -0.06990    0.04680   -0.05225
 17 O     0.00000   -0.06044    0.07109
 18 O     0.00000   -0.08913   -0.08780
 19 Ti    0.00000   -0.01574   -0.02424
 20 Ti    0.00000   -0.00709   -0.06876
 21 O     0.10601   -0.05646   -0.01970
 22 O    -0.10601   -0.05646   -0.01970
 23 O    -0.00000    0.03062    0.04122
 24 O     0.00000   -0.00187    2.33516
 25 Ti    0.00000   -0.00151   -3.84242
 26 Ti   -0.00000    0.00025    2.85847
 27 O    -2.45138   -0.00041   -0.90837
 28 O     2.45138   -0.00041   -0.90837
 29 O     0.00000   -0.00872    1.65431
 30 O     0.00000   -0.00942   -1.35785
 31 Ti   -0.00000    0.03743    1.83136
 32 Ti   -0.00000    0.00140   -1.62270
 33 O    -0.95870   -0.02303    0.27291
 34 O     0.95870   -0.02303    0.27291
 35 O     0.00000   -0.07060   -0.74528
 36 O    -0.00000    0.08079   -0.01101
 37 Ti   -0.00000    0.04480   -0.03178
 38 Ti   -0.00000    0.03890    0.02224
 39 O    -0.00081    0.06833   -0.05567
 40 O     0.00081    0.06833   -0.05567
 41 O     0.00000   -0.04194    0.03106
 42 O     0.00000   -0.01195    0.01015
 43 Ti   -0.00000    0.04382    0.08146
 44 Ti   -0.00000    0.04997   -0.07414
 45 O     0.09489   -0.01205   -0.00558
 46 O    -0.09489   -0.01205   -0.00558
 47 O     0.00000   -0.03207   -0.07182
 48 O     0.00000   -0.00144    2.33324
 49 Ti   -0.00000    0.00884   -3.83845
 50 Ti    0.00000   -0.00000    2.85828
 51 O    -2.45180   -0.00047   -0.90841
 52 O     2.45180   -0.00047   -0.90841
 53 O     0.00000   -0.00653    1.62858
 54 O    -0.00000    0.00174   -1.35641
 55 Ti    0.00000   -0.00103    1.86029
 56 Ti    0.00000   -0.00693   -1.60387
 57 O    -0.96324   -0.03771    0.27126
 58 O     0.96324   -0.03771    0.27126
 59 O     0.00000   -0.04177   -0.74332
 60 O     0.00000   -0.01567    0.19793
 61 Ti   -0.00000    0.00600   -0.08143
 62 Ti    0.00000   -0.02702    0.06847
 63 O     0.07018    0.05508   -0.03513
 64 O    -0.07018    0.05508   -0.03513
 65 O     0.00000   -0.06525    0.06609
 66 O     0.00000   -0.02049   -0.03709
 67 Ti   -0.00000    0.03057    0.05593
 68 Ti    0.00000   -0.00442   -0.06088
 69 O    -0.00677    0.09608   -0.00267
 70 O     0.00677    0.09608   -0.00267
 71 O     0.00000   -0.10587   -0.05659
 72 O     0.00000   -0.01392    0.29592
 73 N     0.00000   -0.12331   -0.13043
 74 O    -0.00000    0.65428    1.67863
 75 N     0.00000   -0.56906   -1.87930

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
                  N               
            O   O                 
                                  
          OTi   O   TiO           
            O                     
        OTi   O   TiO             
          O     Ti                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          O    Ti   Oi            
           Ti   O     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    1.461662   16.695775    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.032650   17.892716    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.460943   18.124112    ( 0.0000,  0.0000,  0.0000)
  15 O      1.298388   -0.035043   18.005400    ( 0.0000,  0.0000,  0.0000)
  16 O      5.258961   -0.035043   18.005400    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.454789   19.310027    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.498314   20.016986    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.135957   21.545276    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.434591   21.143459    ( 0.0000,  0.0000,  0.0000)
  21 O      4.500014   -0.064185   21.508178    ( 0.0000,  0.0000,  0.0000)
  22 O      2.057335   -0.064185   21.508178    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.404785   22.627058    ( 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    4.435219   16.702389    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.941724   17.895237    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437622   18.137835    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302947    2.942541   18.004740    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254403    2.942541   18.004740    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.441975   19.314033    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.461284   20.016009    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.842617   21.527384    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.409895   21.143151    ( 0.0000,  0.0000,  0.0000)
  45 O      4.502960    2.916183   21.505202    ( 0.0000,  0.0000,  0.0000)
  46 O      2.054389    2.916183   21.505202    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.389040   22.635399    ( 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    7.425194   16.688667    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.926744   17.890725    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.422532   18.136947    ( 0.0000,  0.0000,  0.0000)
  63 O      1.298763    5.924704   18.000730    ( 0.0000,  0.0000,  0.0000)
  64 O      5.258586    5.924704   18.000730    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.425531   19.307818    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.444735   20.017918    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.826368   21.545553    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.395683   21.137343    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505707    5.891960   21.506477    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051643    5.891960   21.506477    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.376324   22.638725    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.986410   26.007546    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.584132   25.018673    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.461110   25.821351    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.718108   24.960412    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:12:52  -2.00   +inf  -622.090464    4      1      
iter:   2  00:15:22  -2.80  -3.19  -622.118915    3      1      
iter:   3  00:17:52  -3.32  -3.38  -622.105156    3      1      
iter:   4  00:20:21  -3.06  -3.48  -622.084644    2      1      
iter:   5  00:22:51  -3.80  -3.45  -622.104757    3      1      
iter:   6  00:25:20  -4.13  -3.70  -622.087650    3      1      
iter:   7  00:27:50  -4.33  -3.61  -622.093004    3      1      
iter:   8  00:30:20  -4.43  -3.88  -622.097667    3      1      
iter:   9  00:32:50  -4.96  -4.24  -622.098489    2      1      
iter:  10  00:35:21  -5.37  -4.32  -622.098435    2      1      
iter:  11  00:37:51  -5.38  -4.38  -622.097776    2      1      
iter:  12  00:40:21  -5.75  -4.58  -622.097997    2      1      
iter:  13  00:42:52  -5.99  -4.70  -622.098003    2      1      
iter:  14  00:45:22  -6.34  -4.90  -622.097965    2      1      
iter:  15  00:47:52  -6.40  -4.96  -622.097870    2      1      
iter:  16  00:50:22  -6.61  -5.15  -622.097932    2      1      
iter:  17  00:52:51  -6.88  -5.36  -622.097920    2      1      
iter:  18  00:55:17  -6.97  -5.38  -622.097926    2      1      
iter:  19  00:57:40  -7.18  -5.56  -622.097927    2      1      
iter:  20  01:00:04  -7.34  -5.63  -622.097928    2      1      
iter:  21  01:02:27  -7.47  -5.71  -622.097925    2      1      

Converged after 21 iterations.

Dipole moment: (-53.302164, -15.973983, 0.819863) |e|*Ang

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

Kinetic:       +668.319245
Potential:     -828.607783
External:        +0.000000
XC:            -493.850331
Entropy (-ST):   -0.306617
Local:          +32.194252
--------------------------
Free energy:   -622.251233
Extrapolated:  -622.097925

Fermi level: -5.16817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.18033    0.22221
  0   298     -5.23905    0.14892
  0   299     -5.06932    0.06027
  0   300     -4.96141    0.02495

  1   297     -6.20724    0.44443
  1   298     -5.23389    0.29272
  1   299     -5.06854    0.11985
  1   300     -4.75135    0.00677



Forces in eV/Ang:
  0 O    -0.00000    0.00095    2.33404
  1 Ti    0.00000   -0.00527   -3.83604
  2 Ti    0.00000   -0.00080    2.85533
  3 O    -2.45137    0.00060   -0.90860
  4 O     2.45137    0.00060   -0.90860
  5 O     0.00000   -0.00392    1.64677
  6 O     0.00000   -0.00225   -1.34857
  7 Ti    0.00000   -0.04630    1.82310
  8 Ti    0.00000   -0.01371   -1.63511
  9 O    -0.95003   -0.00670    0.26851
 10 O     0.95003   -0.00670    0.26851
 11 O     0.00000   -0.04528   -0.67348
 12 O     0.00000   -0.05129    0.07288
 13 Ti    0.00000   -0.08346   -0.10636
 14 Ti    0.00000   -0.06509    0.08281
 15 O     0.09145    0.04961   -0.06062
 16 O    -0.09145    0.04961   -0.06062
 17 O     0.00000   -0.06346    0.08127
 18 O     0.00000   -0.09767   -0.10535
 19 Ti    0.00000   -0.02551   -0.01584
 20 Ti    0.00000   -0.02081   -0.06972
 21 O     0.13223   -0.06774   -0.02316
 22 O    -0.13223   -0.06774   -0.02316
 23 O    -0.00000    0.04306    0.04805
 24 O     0.00000   -0.00200    2.33485
 25 Ti    0.00000   -0.00215   -3.84323
 26 Ti   -0.00000    0.00028    2.85695
 27 O    -2.45050   -0.00047   -0.90823
 28 O     2.45050   -0.00047   -0.90823
 29 O     0.00000   -0.00890    1.65745
 30 O     0.00000   -0.01059   -1.35496
 31 Ti   -0.00000    0.04641    1.82451
 32 Ti   -0.00000    0.00305   -1.61875
 33 O    -0.95767   -0.02202    0.27359
 34 O     0.95767   -0.02202    0.27359
 35 O     0.00000   -0.07340   -0.74543
 36 O    -0.00000    0.10123   -0.02169
 37 Ti   -0.00000    0.06210   -0.03469
 38 Ti   -0.00000    0.04923    0.02765
 39 O     0.00517    0.07894   -0.06142
 40 O    -0.00517    0.07894   -0.06142
 41 O     0.00000   -0.05045    0.02231
 42 O     0.00000   -0.02458    0.00339
 43 Ti   -0.00000    0.05296    0.09928
 44 Ti   -0.00000    0.07202   -0.08457
 45 O     0.11157   -0.02327   -0.01281
 46 O    -0.11157   -0.02327   -0.01281
 47 O     0.00000   -0.04007   -0.08547
 48 O     0.00000   -0.00154    2.33255
 49 Ti   -0.00000    0.01026   -3.83863
 50 Ti   -0.00000    0.00004    2.85662
 51 O    -2.45098   -0.00051   -0.90827
 52 O     2.45098   -0.00051   -0.90827
 53 O     0.00000   -0.00629    1.62677
 54 O    -0.00000    0.00303   -1.35303
 55 Ti    0.00000   -0.00220    1.85969
 56 Ti    0.00000   -0.00702   -1.59782
 57 O    -0.96349   -0.03946    0.27197
 58 O     0.96349   -0.03946    0.27197
 59 O     0.00000   -0.03973   -0.73825
 60 O     0.00000   -0.01342    0.22268
 61 Ti   -0.00000    0.00275   -0.09400
 62 Ti    0.00000   -0.02752    0.07479
 63 O     0.08870    0.07499   -0.04167
 64 O    -0.08870    0.07499   -0.04167
 65 O     0.00000   -0.06233    0.07568
 66 O     0.00000   -0.03539   -0.06087
 67 Ti   -0.00000    0.02475    0.07368
 68 Ti    0.00000    0.00049   -0.06379
 69 O    -0.00122    0.12295   -0.00720
 70 O     0.00122    0.12295   -0.00720
 71 O     0.00000   -0.11558   -0.07212
 72 O    -0.00000    0.08096    0.28142
 73 N     0.00000   -0.15594   -0.05656
 74 O    -0.00000    0.79345    1.72435
 75 N     0.00000   -0.62462   -1.87767

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
                  N               
            O   O                 
                                  
          OTi   O   TiO           
            O                     
        OTi   O   TiO             
          O     Ti                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          O    Ti   Oi            
           Ti   O     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    1.463609   16.695931    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.030586   17.893854    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.462239   18.121848    ( 0.0000,  0.0000,  0.0000)
  15 O      1.297555   -0.034701   18.007324    ( 0.0000,  0.0000,  0.0000)
  16 O      5.259794   -0.034701   18.007324    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.457782   19.310222    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.503762   20.017486    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.135814   21.545621    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.436071   21.144298    ( 0.0000,  0.0000,  0.0000)
  21 O      4.498752   -0.063054   21.509292    ( 0.0000,  0.0000,  0.0000)
  22 O      2.058597   -0.063054   21.509292    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.404630   22.626321    ( 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    4.435645   16.703939    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.942437   17.896486    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437553   18.138418    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302882    2.941792   18.005854    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254468    2.941792   18.005854    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.445200   19.315130    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.462145   20.016469    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.842111   21.525730    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.409878   21.144194    ( 0.0000,  0.0000,  0.0000)
  45 O      4.502391    2.916916   21.506892    ( 0.0000,  0.0000,  0.0000)
  46 O      2.054958    2.916916   21.506892    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.390150   22.635897    ( 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    7.426846   16.687911    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.928197   17.891660    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.422911   18.137475    ( 0.0000,  0.0000,  0.0000)
  63 O      1.298219    5.923636   18.001852    ( 0.0000,  0.0000,  0.0000)
  64 O      5.259130    5.923636   18.001852    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.429687   19.307418    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.445984   20.018866    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.826325   21.546130    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.396131   21.137880    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505493    5.891106   21.507084    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051856    5.891106   21.507084    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.377619   22.640134    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.957589   26.035283    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.562183   25.051680    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.472953   25.820889    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.707219   24.979560    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:09:33  -1.97   +inf  -622.075515    4      1      
iter:   2  01:12:05  -2.78  -3.23  -622.097444    3      1      
iter:   3  01:14:35  -3.26  -3.37  -622.083439    3      1      
iter:   4  01:17:05  -3.14  -3.49  -622.072279    3      1      
iter:   5  01:19:36  -3.85  -3.63  -622.083168    3      1      
iter:   6  01:22:06  -3.82  -3.74  -622.074441    3      1      
iter:   7  01:24:37  -4.33  -3.82  -622.076953    3      1      
iter:   8  01:27:07  -4.58  -3.94  -622.078671    2      1      
iter:   9  01:29:37  -4.97  -4.22  -622.079576    3      1      
iter:  10  01:32:06  -4.94  -4.27  -622.079918    3      1      
iter:  11  01:34:36  -5.46  -4.46  -622.079442    2      1      
iter:  12  01:37:06  -5.64  -4.55  -622.079182    2      1      
iter:  13  01:39:35  -5.85  -4.75  -622.079169    2      1      
iter:  14  01:42:05  -6.19  -4.82  -622.079119    2      1      
iter:  15  01:44:35  -6.29  -5.08  -622.079175    2      1      
iter:  16  01:47:04  -6.52  -5.22  -622.079156    2      1      
iter:  17  01:49:32  -6.67  -5.29  -622.079189    2      1      
iter:  18  01:51:57  -6.79  -5.47  -622.079200    2      1      
iter:  19  01:54:21  -7.06  -5.54  -622.079201    2      1      
iter:  20  01:56:46  -7.12  -5.57  -622.079200    2      1      
iter:  21  01:59:10  -7.32  -5.64  -622.079196    2      1      
iter:  22  02:01:34  -7.46  -5.86  -622.079199    2      1      

Converged after 22 iterations.

Dipole moment: (-53.301470, -16.418759, 0.833394) |e|*Ang

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

Kinetic:       +668.287394
Potential:     -828.583509
External:        +0.000000
XC:            -493.816632
Entropy (-ST):   -0.310036
Local:          +32.188566
--------------------------
Free energy:   -622.234218
Extrapolated:  -622.079199

Fermi level: -5.15273

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.16791    0.22221
  0   298     -5.22053    0.14740
  0   299     -5.05652    0.06144
  0   300     -4.94828    0.02547

  1   297     -6.19486    0.44443
  1   298     -5.21527    0.28953
  1   299     -5.05566    0.12211
  1   300     -4.73851    0.00695



Forces in eV/Ang:
  0 O    -0.00000    0.00127    2.33368
  1 Ti    0.00000   -0.00617   -3.83545
  2 Ti    0.00000   -0.00090    2.85361
  3 O    -2.45075    0.00073   -0.90848
  4 O     2.45075    0.00073   -0.90848
  5 O     0.00000   -0.00327    1.64758
  6 O     0.00000   -0.00220   -1.34428
  7 Ti    0.00000   -0.05469    1.81487
  8 Ti    0.00000   -0.01442   -1.63478
  9 O    -0.94738   -0.00336    0.26854
 10 O     0.94738   -0.00336    0.26854
 11 O     0.00000   -0.04448   -0.65914
 12 O     0.00000   -0.06341    0.07663
 13 Ti    0.00000   -0.09701   -0.12255
 14 Ti    0.00000   -0.07873    0.09360
 15 O     0.11033    0.05490   -0.06920
 16 O    -0.11033    0.05490   -0.06920
 17 O     0.00000   -0.06596    0.08973
 18 O     0.00000   -0.15885   -0.12468
 19 Ti    0.00000   -0.03306   -0.00866
 20 Ti    0.00000   -0.03185   -0.07269
 21 O     0.15365   -0.07488   -0.02692
 22 O    -0.15365   -0.07488   -0.02692
 23 O    -0.00000    0.05098    0.05538
 24 O     0.00000   -0.00212    2.33465
 25 Ti    0.00000   -0.00281   -3.84378
 26 Ti   -0.00000    0.00035    2.85560
 27 O    -2.44973   -0.00055   -0.90804
 28 O     2.44973   -0.00055   -0.90804
 29 O     0.00000   -0.00906    1.66040
 30 O     0.00000   -0.01183   -1.35208
 31 Ti   -0.00000    0.05612    1.81704
 32 Ti   -0.00000    0.00487   -1.61479
 33 O    -0.95635   -0.02095    0.27422
 34 O     0.95635   -0.02095    0.27422
 35 O     0.00000   -0.07649   -0.74515
 36 O    -0.00000    0.11876   -0.03016
 37 Ti   -0.00000    0.07639   -0.03849
 38 Ti   -0.00000    0.05791    0.03216
 39 O     0.01023    0.09132   -0.06848
 40 O    -0.01023    0.09132   -0.06848
 41 O     0.00000   -0.06613    0.00829
 42 O     0.00000   -0.03486   -0.00170
 43 Ti   -0.00000    0.06239    0.11886
 44 Ti   -0.00000    0.09000   -0.09403
 45 O     0.12682   -0.02916   -0.01983
 46 O    -0.12682   -0.02916   -0.01983
 47 O     0.00000   -0.04790   -0.09686
 48 O     0.00000   -0.00163    2.33199
 49 Ti   -0.00000    0.01170   -3.83854
 50 Ti   -0.00000    0.00008    2.85516
 51 O    -2.45027   -0.00055   -0.90809
 52 O     2.45027   -0.00055   -0.90809
 53 O     0.00000   -0.00601    1.62484
 54 O    -0.00000    0.00442   -1.34966
 55 Ti    0.00000   -0.00342    1.85887
 56 Ti    0.00000   -0.00721   -1.59196
 57 O    -0.96358   -0.04109    0.27257
 58 O     0.96358   -0.04109    0.27257
 59 O     0.00000   -0.03748   -0.73310
 60 O     0.00000   -0.01038    0.24540
 61 Ti   -0.00000    0.00044   -0.10609
 62 Ti    0.00000   -0.02835    0.08199
 63 O     0.10360    0.09281   -0.04653
 64 O    -0.10360    0.09281   -0.04653
 65 O     0.00000   -0.06467    0.07664
 66 O     0.00000   -0.04579   -0.07859
 67 Ti   -0.00000    0.02092    0.08972
 68 Ti   -0.00000    0.00423   -0.06934
 69 O     0.00291    0.14730   -0.01146
 70 O    -0.00291    0.14730   -0.01146
 71 O     0.00000   -0.12673   -0.08364
 72 O    -0.00000    0.02782    0.28828
 73 N     0.00000   -0.12816   -0.10749
 74 O    -0.00000    0.82102    1.67694
 75 N     0.00000   -0.59902   -1.85869

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
                  N               
            O   O                 
                                  
          OTi   O   TiO           
            O                     
        OTi   O   TiO             
          O     Ti                
       Ti   Oi    O               
        O Ti  O    Ti   O         
            O   O     O           
        Ti       Ti               
          O    Ti   Oi            
           Ti   O     O           
        O   O     TiO             
         Ti   O     O             
       Ti   Oi  TiOO              
        O     O    Ti   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    1.465457   16.696092    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.028601   17.895075    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.463417   18.119675    ( 0.0000,  0.0000,  0.0000)
  15 O      1.296781   -0.033879   18.008948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.260568   -0.033879   18.008948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.460249   19.310501    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.507907   20.017850    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.135677   21.546115    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.437400   21.145101    ( 0.0000,  0.0000,  0.0000)
  21 O      4.497563   -0.061554   21.510137    ( 0.0000,  0.0000,  0.0000)
  22 O      2.059786   -0.061554   21.510137    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.404176   22.625746    ( 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    4.436043   16.705589    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.943031   17.897620    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437405   18.138872    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302867    2.941412   18.006537    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254482    2.941412   18.006537    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448207   19.316272    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.462643   20.016859    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.841755   21.524509    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.409740   21.145224    ( 0.0000,  0.0000,  0.0000)
  45 O      4.502010    2.918016   21.508362    ( 0.0000,  0.0000,  0.0000)
  46 O      2.055339    2.918016   21.508362    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.391061   22.636592    ( 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    7.428572   16.687392    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.929601   17.892523    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.423227   18.138058    ( 0.0000,  0.0000,  0.0000)
  63 O      1.297682    5.922916   18.002955    ( 0.0000,  0.0000,  0.0000)
  64 O      5.259668    5.922916   18.002955    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.433461   19.306964    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.446907   20.019769    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.826305   21.546813    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.396364   21.138344    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505321    5.890599   21.507675    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052029    5.890599   21.507675    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.378563   22.641699    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.928489   26.062728    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.540888   25.084231    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.483566   25.820181    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.697852   24.997847    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:26:31  -1.99   +inf  -622.055717    4      1      
iter:   2  02:29:02  -2.81  -3.25  -622.077691    3      1      
iter:   3  02:31:32  -3.31  -3.40  -622.064096    3      1      
iter:   4  02:34:00  -3.10  -3.51  -622.052106    3      1      
iter:   5  02:36:31  -3.93  -3.62  -622.062155    3      1      
iter:   6  02:39:00  -4.23  -3.79  -622.054103    3      1      
iter:   7  02:41:30  -4.34  -3.82  -622.059308    3      1      
iter:   8  02:44:00  -4.50  -4.11  -622.060268    3      1      
iter:   9  02:46:30  -5.15  -4.25  -622.060383    2      1      
iter:  10  02:49:00  -5.38  -4.34  -622.060226    2      1      
iter:  11  02:51:30  -5.42  -4.46  -622.059812    2      1      
iter:  12  02:54:00  -5.79  -4.59  -622.059894    2      1      
iter:  13  02:56:30  -6.03  -4.68  -622.059878    2      1      
iter:  14  02:59:01  -6.27  -4.95  -622.059917    2      1      
iter:  15  03:01:31  -6.44  -5.01  -622.059845    2      1      
iter:  16  03:03:58  -6.51  -5.15  -622.059892    2      1      
iter:  17  03:06:22  -6.62  -5.24  -622.059884    2      1      
iter:  18  03:08:46  -6.89  -5.45  -622.059892    2      1      
iter:  19  03:11:10  -7.08  -5.53  -622.059886    2      1      
iter:  20  03:13:34  -7.19  -5.71  -622.059892    2      1      
iter:  21  03:15:58  -7.34  -5.80  -622.059887    2      1      
iter:  22  03:18:23  -7.42  -5.89  -622.059891    1      1      

Converged after 22 iterations.

Dipole moment: (-53.300930, -17.009797, 0.846815) |e|*Ang

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

Kinetic:       +668.219385
Potential:     -828.534639
External:        +0.000000
XC:            -493.775962
Entropy (-ST):   -0.313071
Local:          +32.187861
--------------------------
Free energy:   -622.216427
Extrapolated:  -622.059891

Fermi level: -5.13763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.15557    0.22221
  0   298     -5.20272    0.14605
  0   299     -5.04371    0.06246
  0   300     -4.93533    0.02596

  1   297     -6.18255    0.44443
  1   298     -5.19738    0.28670
  1   299     -5.04276    0.12406
  1   300     -4.72582    0.00712



Forces in eV/Ang:
  0 O    -0.00000    0.00158    2.33328
  1 Ti    0.00000   -0.00690   -3.83492
  2 Ti    0.00000   -0.00101    2.85191
  3 O    -2.45004    0.00084   -0.90846
  4 O     2.45004    0.00084   -0.90846
  5 O     0.00000   -0.00264    1.64833
  6 O     0.00000   -0.00205   -1.34044
  7 Ti    0.00000   -0.06251    1.80796
  8 Ti    0.00000   -0.01535   -1.63390
  9 O    -0.94514   -0.00040    0.26847
 10 O     0.94514   -0.00040    0.26847
 11 O     0.00000   -0.04333   -0.64712
 12 O     0.00000   -0.07505    0.07821
 13 Ti    0.00000   -0.11032   -0.14000
 14 Ti    0.00000   -0.09164    0.10411
 15 O     0.12627    0.05480   -0.07559
 16 O    -0.12627    0.05480   -0.07559
 17 O     0.00000   -0.06356    0.09287
 18 O     0.00000   -0.22824   -0.13330
 19 Ti    0.00000   -0.04019   -0.00356
 20 Ti    0.00000   -0.04258   -0.07518
 21 O     0.16857   -0.08470   -0.02508
 22 O    -0.16857   -0.08470   -0.02508
 23 O    -0.00000    0.06279    0.06109
 24 O     0.00000   -0.00220    2.33444
 25 Ti    0.00000   -0.00358   -3.84439
 26 Ti   -0.00000    0.00041    2.85420
 27 O    -2.44889   -0.00059   -0.90797
 28 O     2.44889   -0.00059   -0.90797
 29 O     0.00000   -0.00916    1.66361
 30 O     0.00000   -0.01294   -1.34942
 31 Ti   -0.00000    0.06466    1.81047
 32 Ti   -0.00000    0.00627   -1.61120
 33 O    -0.95532   -0.01963    0.27484
 34 O     0.95532   -0.01963    0.27484
 35 O     0.00000   -0.07863   -0.74512
 36 O    -0.00000    0.13591   -0.03969
 37 Ti   -0.00000    0.09028   -0.04249
 38 Ti   -0.00000    0.06695    0.03671
 39 O     0.01339    0.10058   -0.07276
 40 O    -0.01339    0.10058   -0.07276
 41 O     0.00000   -0.09197   -0.01252
 42 O     0.00000   -0.03977   -0.00309
 43 Ti   -0.00000    0.06714    0.13113
 44 Ti   -0.00000    0.10928   -0.10580
 45 O     0.13670   -0.03835   -0.02261
 46 O    -0.13670   -0.03835   -0.02261
 47 O     0.00000   -0.05567   -0.10750
 48 O     0.00000   -0.00176    2.33143
 49 Ti   -0.00000    0.01309   -3.83861
 50 Ti   -0.00000    0.00013    2.85371
 51 O    -2.44948   -0.00060   -0.90799
 52 O     2.44948   -0.00060   -0.90799
 53 O     0.00000   -0.00576    1.62336
 54 O    -0.00000    0.00560   -1.34663
 55 Ti    0.00000   -0.00410    1.85852
 56 Ti    0.00000   -0.00685   -1.58592
 57 O    -0.96402   -0.04258    0.27345
 58 O     0.96402   -0.04258    0.27345
 59 O     0.00000   -0.03535   -0.72880
 60 O     0.00000   -0.00896    0.26148
 61 Ti    0.00000   -0.00192   -0.11714
 62 Ti    0.00000   -0.02735    0.08810
 63 O     0.11722    0.10709   -0.04951
 64 O    -0.11722    0.10709   -0.04951
 65 O     0.00000   -0.07482    0.07227
 66 O     0.00000   -0.05057   -0.09229
 67 Ti   -0.00000    0.01837    0.10314
 68 Ti   -0.00000    0.01216   -0.07558
 69 O     0.00649    0.16758   -0.01452
 70 O    -0.00649    0.16758   -0.01452
 71 O     0.00000   -0.13131   -0.09529
 72 O     0.00000   -0.05787    0.29110
 73 N     0.00000   -0.19110   -0.11365
 74 O    -0.00000    0.87528    1.63758
 75 N     0.00000   -0.69050   -1.79761

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.467199   16.696234    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.026735   17.896163    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.464513   18.117583    ( 0.0000,  0.0000,  0.0000)
  15 O      1.296058   -0.032930   18.010453    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261291   -0.032930   18.010453    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.462556   19.310728    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.511238   20.018155    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.135536   21.546576    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.438481   21.145799    ( 0.0000,  0.0000,  0.0000)
  21 O      4.496404   -0.060090   21.510839    ( 0.0000,  0.0000,  0.0000)
  22 O      2.060946   -0.060090   21.510839    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.403623   22.625237    ( 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    4.436507   16.707214    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.943597   17.898670    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437255   18.139337    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302845    2.941175   18.007003    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254505    2.941175   18.007003    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.450809   19.317229    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.463026   20.017234    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.841448   21.523498    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.409454   21.146120    ( 0.0000,  0.0000,  0.0000)
  45 O      4.501695    2.919081   21.509795    ( 0.0000,  0.0000,  0.0000)
  46 O      2.055655    2.919081   21.509795    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.391905   22.637250    ( 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    7.430274   16.686983    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.930937   17.893244    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.423518   18.138688    ( 0.0000,  0.0000,  0.0000)
  63 O      1.297208    5.922300   18.004058    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260141    5.922300   18.004058    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437003   19.306274    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.447783   20.020595    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.826345   21.547475    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.396416   21.138574    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505157    5.890181   21.508105    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052192    5.890181   21.508105    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.379372   22.643182    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.899800   26.090601    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.519043   25.116375    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.492053   25.820617    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.687477   25.015034    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:28:29  -2.01   +inf  -622.056242    4      1      
iter:   2  03:30:58  -2.86  -3.37  -622.058446    3      1      
iter:   3  03:33:29  -3.16  -3.45  -622.044142    3      1      
iter:   4  03:35:59  -3.37  -3.67  -622.046970    3      1      
iter:   5  03:38:30  -3.93  -3.78  -622.046214    2      1      
iter:   6  03:41:01  -3.99  -3.86  -622.046801    3      1      
iter:   7  03:43:30  -4.50  -4.02  -622.047831    2      1      
iter:   8  03:46:01  -5.01  -4.21  -622.047567    2      1      
iter:   9  03:48:30  -5.11  -4.26  -622.046967    2      1      
iter:  10  03:51:00  -5.39  -4.47  -622.046831    2      1      
iter:  11  03:53:30  -5.77  -4.51  -622.046986    2      1      
iter:  12  03:56:00  -6.03  -4.62  -622.046935    2      1      
iter:  13  03:58:30  -6.22  -4.78  -622.047007    2      1      
iter:  14  04:01:00  -6.36  -5.01  -622.046912    2      1      
iter:  15  04:03:31  -6.64  -5.13  -622.046952    1      1      
iter:  16  04:05:54  -6.76  -5.19  -622.046941    2      1      
iter:  17  04:08:18  -6.85  -5.39  -622.046943    2      1      
iter:  18  04:10:45  -7.04  -5.55  -622.046951    2      1      
iter:  19  04:13:09  -7.23  -5.62  -622.046961    2      1      
iter:  20  04:15:34  -7.34  -5.75  -622.046962    2      1      
iter:  21  04:17:58  -7.46  -5.94  -622.046961    2      1      

Converged after 21 iterations.

Dipole moment: (-53.300473, -17.621221, 0.854464) |e|*Ang

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

Kinetic:       +667.949500
Potential:     -828.332771
External:        +0.000000
XC:            -493.691543
Entropy (-ST):   -0.315386
Local:          +32.185547
--------------------------
Free energy:   -622.204654
Extrapolated:  -622.046961

Fermi level: -5.12856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.14856    0.22221
  0   298     -5.19135    0.14489
  0   299     -5.03672    0.06340
  0   300     -4.92780    0.02631

  1   297     -6.17557    0.44443
  1   298     -5.18596    0.28430
  1   299     -5.03569    0.12586
  1   300     -4.71844    0.00724



Forces in eV/Ang:
  0 O    -0.00000    0.00187    2.33319
  1 Ti    0.00000   -0.00750   -3.83447
  2 Ti    0.00000   -0.00110    2.85062
  3 O    -2.44956    0.00093   -0.90837
  4 O     2.44956    0.00093   -0.90837
  5 O     0.00000   -0.00205    1.64872
  6 O     0.00000   -0.00192   -1.33737
  7 Ti    0.00000   -0.06978    1.80205
  8 Ti    0.00000   -0.01619   -1.63255
  9 O    -0.94316    0.00227    0.26829
 10 O     0.94316    0.00227    0.26829
 11 O     0.00000   -0.04233   -0.63720
 12 O     0.00000   -0.08687    0.07667
 13 Ti    0.00000   -0.12226   -0.15643
 14 Ti    0.00000   -0.10356    0.11576
 15 O     0.14101    0.05173   -0.08239
 16 O    -0.14101    0.05173   -0.08239
 17 O     0.00000   -0.06328    0.09201
 18 O     0.00000   -0.26990   -0.13726
 19 Ti    0.00000   -0.04619    0.00119
 20 Ti    0.00000   -0.05099   -0.07714
 21 O     0.18112   -0.09448   -0.02275
 22 O    -0.18112   -0.09448   -0.02275
 23 O    -0.00000    0.07539    0.06553
 24 O     0.00000   -0.00226    2.33454
 25 Ti    0.00000   -0.00437   -3.84498
 26 Ti   -0.00000    0.00044    2.85317
 27 O    -2.44828   -0.00063   -0.90782
 28 O     2.44828   -0.00063   -0.90782
 29 O     0.00000   -0.00922    1.66652
 30 O     0.00000   -0.01394   -1.34747
 31 Ti   -0.00000    0.07272    1.80493
 32 Ti   -0.00000    0.00734   -1.60769
 33 O    -0.95454   -0.01823    0.27535
 34 O     0.95454   -0.01823    0.27535
 35 O     0.00000   -0.08028   -0.74603
 36 O    -0.00000    0.14972   -0.04956
 37 Ti   -0.00000    0.10305   -0.04585
 38 Ti   -0.00000    0.07494    0.04139
 39 O     0.01604    0.10866   -0.07625
 40 O    -0.01604    0.10866   -0.07625
 41 O     0.00000   -0.11577   -0.03000
 42 O     0.00000   -0.04362   -0.00487
 43 Ti   -0.00000    0.07083    0.14202
 44 Ti   -0.00000    0.12795   -0.11638
 45 O     0.14434   -0.04629   -0.02493
 46 O    -0.14434   -0.04629   -0.02493
 47 O     0.00000   -0.06438   -0.11835
 48 O     0.00000   -0.00189    2.33119
 49 Ti   -0.00000    0.01438   -3.83880
 50 Ti   -0.00000    0.00019    2.85260
 51 O    -2.44891   -0.00064   -0.90784
 52 O     2.44891   -0.00064   -0.90784
 53 O     0.00000   -0.00555    1.62197
 54 O    -0.00000    0.00669   -1.34435
 55 Ti    0.00000   -0.00485    1.85883
 56 Ti    0.00000   -0.00634   -1.58038
 57 O    -0.96469   -0.04389    0.27429
 58 O     0.96469   -0.04389    0.27429
 59 O     0.00000   -0.03333   -0.72528
 60 O     0.00000   -0.00906    0.27266
 61 Ti    0.00000   -0.00427   -0.12630
 62 Ti    0.00000   -0.02552    0.09369
 63 O     0.12981    0.12017   -0.05231
 64 O    -0.12981    0.12017   -0.05231
 65 O     0.00000   -0.10289    0.07051
 66 O     0.00000   -0.05397   -0.10397
 67 Ti   -0.00000    0.01545    0.11684
 68 Ti   -0.00000    0.02051   -0.08015
 69 O     0.00947    0.18578   -0.01716
 70 O    -0.00947    0.18578   -0.01716
 71 O     0.00000   -0.13331   -0.10702
 72 O    -0.00000    0.01442    0.23617
 73 N     0.00000   -0.16136   -0.10285
 74 O    -0.00000    0.86662    1.51058
 75 N     0.00000   -0.66730   -1.62252

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.468819   16.696416    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.025030   17.897001    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.465543   18.115728    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295403   -0.031743   18.011805    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261947   -0.031743   18.011805    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.464645   19.310937    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.514161   20.018372    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.135277   21.546890    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.439199   21.146287    ( 0.0000,  0.0000,  0.0000)
  21 O      4.495269   -0.058727   21.511356    ( 0.0000,  0.0000,  0.0000)
  22 O      2.062081   -0.058727   21.511356    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.402889   22.624910    ( 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    4.437100   16.708880    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.944111   17.899614    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437097   18.139934    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302774    2.941174   18.007052    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254575    2.941174   18.007052    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452770   19.318132    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.463379   20.017672    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.841326   21.522963    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.408793   21.146802    ( 0.0000,  0.0000,  0.0000)
  45 O      4.501496    2.920145   21.511454    ( 0.0000,  0.0000,  0.0000)
  46 O      2.055853    2.920145   21.511454    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.392841   22.637785    ( 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    7.431890   16.686915    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.932212   17.893696    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.423732   18.139503    ( 0.0000,  0.0000,  0.0000)
  63 O      1.296866    5.921771   18.005206    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260484    5.921771   18.005206    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.440040   19.305234    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.448820   20.021417    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.826669   21.548064    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.396042   21.138320    ( 0.0000,  0.0000,  0.0000)
  69 O      4.504918    5.889885   21.508308    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052432    5.889885   21.508308    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.379965   22.644460    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.872919   26.120222    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.497682   25.149799    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.496571   25.822659    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.675105   25.033781    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:23:29  -2.03   +inf  -622.030352    4      1      
iter:   2  04:25:59  -2.89  -3.28  -622.049823    3      1      
iter:   3  04:28:28  -3.41  -3.42  -622.035160    3      1      
iter:   4  04:31:00  -3.21  -3.55  -622.026106    3      1      
iter:   5  04:33:31  -4.06  -3.70  -622.033669    3      1      
iter:   6  04:36:02  -4.09  -3.84  -622.026350    3      1      
iter:   7  04:38:32  -4.52  -3.86  -622.031808    3      1      
iter:   8  04:41:01  -4.71  -4.13  -622.031952    3      1      
iter:   9  04:43:30  -5.17  -4.30  -622.032526    2      1      
iter:  10  04:46:00  -5.56  -4.35  -622.032271    2      1      
iter:  11  04:48:29  -5.58  -4.45  -622.031768    2      1      
iter:  12  04:50:59  -6.00  -4.63  -622.031837    2      1      
iter:  13  04:53:29  -6.19  -4.76  -622.031879    2      1      
iter:  14  04:55:59  -6.47  -4.97  -622.031844    2      1      
iter:  15  04:58:30  -6.56  -5.07  -622.031781    2      1      
iter:  16  05:00:59  -6.96  -5.30  -622.031815    2      1      
iter:  17  05:03:23  -6.98  -5.33  -622.031812    2      1      
iter:  18  05:05:49  -7.10  -5.56  -622.031847    2      1      
iter:  19  05:08:13  -7.20  -5.64  -622.031836    2      1      
iter:  20  05:10:37  -7.42  -5.73  -622.031838    1      1      

Converged after 20 iterations.

Dipole moment: (-53.300047, -18.259004, 0.863879) |e|*Ang

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

Kinetic:       +667.879986
Potential:     -828.285780
External:        +0.000000
XC:            -493.653132
Entropy (-ST):   -0.317684
Local:          +32.185930
--------------------------
Free energy:   -622.190680
Extrapolated:  -622.031838

Fermi level: -5.11772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.13990    0.22221
  0   298     -5.17825    0.14375
  0   299     -5.02783    0.06428
  0   300     -4.91868    0.02671

  1   297     -6.16693    0.44443
  1   298     -5.17285    0.28197
  1   299     -5.02673    0.12756
  1   300     -4.70947    0.00737



Forces in eV/Ang:
  0 O    -0.00000    0.00212    2.33293
  1 Ti    0.00000   -0.00783   -3.83452
  2 Ti    0.00000   -0.00118    2.84922
  3 O    -2.44887    0.00101   -0.90837
  4 O     2.44887    0.00101   -0.90837
  5 O     0.00000   -0.00154    1.64950
  6 O     0.00000   -0.00186   -1.33460
  7 Ti    0.00000   -0.07619    1.79743
  8 Ti    0.00000   -0.01662   -1.63148
  9 O    -0.94199    0.00432    0.26850
 10 O     0.94199    0.00432    0.26850
 11 O     0.00000   -0.04154   -0.62940
 12 O     0.00000   -0.09806    0.07175
 13 Ti    0.00000   -0.13193   -0.16966
 14 Ti    0.00000   -0.11364    0.12509
 15 O     0.15380    0.04408   -0.08826
 16 O    -0.15380    0.04408   -0.08826
 17 O     0.00000   -0.06565    0.08780
 18 O     0.00000   -0.28410   -0.13430
 19 Ti    0.00000   -0.05154    0.00763
 20 Ti    0.00000   -0.05857   -0.07534
 21 O     0.19339   -0.10360   -0.02167
 22 O    -0.19339   -0.10360   -0.02167
 23 O    -0.00000    0.08937    0.06861
 24 O     0.00000   -0.00227    2.33448
 25 Ti    0.00000   -0.00519   -3.84588
 26 Ti   -0.00000    0.00046    2.85202
 27 O    -2.44749   -0.00066   -0.90779
 28 O     2.44749   -0.00066   -0.90779
 29 O     0.00000   -0.00919    1.66986
 30 O     0.00000   -0.01480   -1.34573
 31 Ti   -0.00000    0.08022    1.80089
 32 Ti   -0.00000    0.00788   -1.60493
 33 O    -0.95442   -0.01677    0.27606
 34 O     0.95442   -0.01677    0.27606
 35 O     0.00000   -0.08098   -0.74800
 36 O    -0.00000    0.15809   -0.06087
 37 Ti   -0.00000    0.11524   -0.04896
 38 Ti   -0.00000    0.08148    0.04402
 39 O     0.01869    0.11516   -0.07777
 40 O    -0.01869    0.11516   -0.07777
 41 O     0.00000   -0.13251   -0.04247
 42 O     0.00000   -0.04758   -0.00755
 43 Ti   -0.00000    0.07159    0.14827
 44 Ti   -0.00000    0.14791   -0.12509
 45 O     0.14767   -0.05336   -0.02763
 46 O    -0.14767   -0.05336   -0.02763
 47 O     0.00000   -0.07414   -0.12523
 48 O     0.00000   -0.00202    2.33086
 49 Ti   -0.00000    0.01542   -3.83948
 50 Ti   -0.00000    0.00025    2.85142
 51 O    -2.44813   -0.00067   -0.90777
 52 O     2.44813   -0.00067   -0.90777
 53 O     0.00000   -0.00534    1.62176
 54 O    -0.00000    0.00772   -1.34231
 55 Ti    0.00000   -0.00592    1.85997
 56 Ti    0.00000   -0.00579   -1.57685
 57 O    -0.96605   -0.04469    0.27553
 58 O     0.96605   -0.04469    0.27553
 59 O     0.00000   -0.03147   -0.72173
 60 O     0.00000   -0.01338    0.27479
 61 Ti    0.00000   -0.00784   -0.13148
 62 Ti    0.00000   -0.02205    0.09486
 63 O     0.13868    0.13327   -0.05459
 64 O    -0.13868    0.13327   -0.05459
 65 O     0.00000   -0.13461    0.07957
 66 O     0.00000   -0.05746   -0.11393
 67 Ti   -0.00000    0.00982    0.12842
 68 Ti   -0.00000    0.03076   -0.08081
 69 O     0.01461    0.20117   -0.01831
 70 O    -0.01461    0.20117   -0.01831
 71 O     0.00000   -0.13023   -0.11714
 72 O     0.00000   -0.04779    0.23789
 73 N     0.00000   -0.09313   -0.09620
 74 O    -0.00000    0.87424    1.46223
 75 N     0.00000   -0.61198   -1.63238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.470346   16.696548    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.023350   17.897814    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.466434   18.113904    ( 0.0000,  0.0000,  0.0000)
  15 O      1.294909   -0.030591   18.013108    ( 0.0000,  0.0000,  0.0000)
  16 O      5.262440   -0.030591   18.013108    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.466696   19.311210    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.516844   20.018661    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.135134   21.547435    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.440101   21.146880    ( 0.0000,  0.0000,  0.0000)
  21 O      4.494316   -0.057250   21.511993    ( 0.0000,  0.0000,  0.0000)
  22 O      2.063033   -0.057250   21.511993    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.402376   22.624618    ( 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    4.437802   16.710451    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.944803   17.900572    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437044   18.140455    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302776    2.941248   18.007227    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254573    2.941248   18.007227    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.454902   19.318963    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.463569   20.018038    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.841093   21.522301    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.408643   21.147474    ( 0.0000,  0.0000,  0.0000)
  45 O      4.501335    2.921299   21.512923    ( 0.0000,  0.0000,  0.0000)
  46 O      2.056015    2.921299   21.512923    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.393470   22.638414    ( 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    7.433586   16.686872    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.933546   17.894175    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.424034   18.140289    ( 0.0000,  0.0000,  0.0000)
  63 O      1.296637    5.921502   18.006313    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260712    5.921502   18.006313    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.442782   19.304619    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.449607   20.022091    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.826744   21.548980    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.396126   21.138349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.504786    5.889937   21.508648    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052564    5.889937   21.508648    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.380562   22.645863    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.844146   26.148009    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.477117   25.182790    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.505451   25.821852    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.665636   25.051038    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:16:05  -2.01   +inf  -622.023860    4      1      
iter:   2  05:18:35  -2.86  -3.38  -622.028505    3      1      
iter:   3  05:21:05  -3.24  -3.46  -622.013849    3      1      
iter:   4  05:23:36  -3.34  -3.64  -622.016452    3      1      
iter:   5  05:26:06  -3.97  -3.80  -622.015797    2      1      
iter:   6  05:28:36  -4.01  -3.87  -622.016125    3      1      
iter:   7  05:31:07  -4.53  -4.03  -622.017453    2      1      
iter:   8  05:33:38  -5.05  -4.21  -622.017128    2      1      
iter:   9  05:36:09  -5.16  -4.26  -622.016631    2      1      
iter:  10  05:38:39  -5.41  -4.49  -622.016374    2      1      
iter:  11  05:41:11  -5.83  -4.52  -622.016560    2      1      
iter:  12  05:43:42  -6.12  -4.64  -622.016448    2      1      
iter:  13  05:46:11  -6.25  -4.79  -622.016582    2      1      
iter:  14  05:48:41  -6.51  -4.97  -622.016430    2      1      
iter:  15  05:51:10  -6.72  -5.17  -622.016476    2      1      
iter:  16  05:53:36  -6.86  -5.20  -622.016539    2      1      
iter:  17  05:56:00  -7.04  -5.39  -622.016532    2      1      
iter:  18  05:58:23  -7.18  -5.48  -622.016511    2      1      
iter:  19  06:00:46  -7.41  -5.67  -622.016519    2      1      

Converged after 19 iterations.

Dipole moment: (-53.299756, -18.921046, 0.871618) |e|*Ang

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

Kinetic:       +667.623155
Potential:     -828.094524
External:        +0.000000
XC:            -493.575058
Entropy (-ST):   -0.319892
Local:          +32.189855
--------------------------
Free energy:   -622.176464
Extrapolated:  -622.016519

Fermi level: -5.10854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.13279    0.22221
  0   298     -5.16672    0.14255
  0   299     -5.02080    0.06527
  0   300     -4.91101    0.02707

  1   297     -6.15986    0.44443
  1   298     -5.16129    0.27951
  1   299     -5.01961    0.12944
  1   300     -4.70190    0.00749



Forces in eV/Ang:
  0 O    -0.00000    0.00235    2.33271
  1 Ti    0.00000   -0.00809   -3.83437
  2 Ti    0.00000   -0.00125    2.84817
  3 O    -2.44841    0.00108   -0.90835
  4 O     2.44841    0.00108   -0.90835
  5 O     0.00000   -0.00105    1.64989
  6 O     0.00000   -0.00173   -1.33203
  7 Ti    0.00000   -0.08287    1.79280
  8 Ti    0.00000   -0.01714   -1.62961
  9 O    -0.94064    0.00622    0.26846
 10 O     0.94064    0.00622    0.26846
 11 O     0.00000   -0.04064   -0.62104
 12 O     0.00000   -0.10714    0.06893
 13 Ti    0.00000   -0.13999   -0.18199
 14 Ti    0.00000   -0.12015    0.13516
 15 O     0.16378    0.03648   -0.09410
 16 O    -0.16378    0.03648   -0.09410
 17 O     0.00000   -0.07158    0.08056
 18 O     0.00000   -0.27933   -0.13355
 19 Ti    0.00000   -0.05374    0.01148
 20 Ti    0.00000   -0.06305   -0.07546
 21 O     0.20315   -0.11375   -0.02202
 22 O    -0.20315   -0.11375   -0.02202
 23 O    -0.00000    0.09900    0.07241
 24 O     0.00000   -0.00226    2.33447
 25 Ti    0.00000   -0.00603   -3.84653
 26 Ti   -0.00000    0.00045    2.85118
 27 O    -2.44693   -0.00068   -0.90772
 28 O     2.44693   -0.00068   -0.90772
 29 O     0.00000   -0.00912    1.67288
 30 O     0.00000   -0.01566   -1.34415
 31 Ti   -0.00000    0.08749    1.79663
 32 Ti   -0.00000    0.00835   -1.60222
 33 O    -0.95408   -0.01522    0.27669
 34 O     0.95408   -0.01522    0.27669
 35 O     0.00000   -0.08163   -0.74937
 36 O    -0.00000    0.16306   -0.07065
 37 Ti   -0.00000    0.12362   -0.05261
 38 Ti   -0.00000    0.08716    0.04791
 39 O     0.01981    0.12092   -0.07964
 40 O    -0.01981    0.12092   -0.07964
 41 O     0.00000   -0.14559   -0.05267
 42 O     0.00000   -0.04793   -0.00848
 43 Ti   -0.00000    0.07228    0.15306
 44 Ti   -0.00000    0.16226   -0.13186
 45 O     0.14725   -0.05779   -0.02660
 46 O    -0.14725   -0.05779   -0.02660
 47 O     0.00000   -0.07857   -0.13046
 48 O     0.00000   -0.00216    2.33060
 49 Ti   -0.00000    0.01640   -3.84000
 50 Ti   -0.00000    0.00033    2.85053
 51 O    -2.44758   -0.00071   -0.90769
 52 O     2.44758   -0.00071   -0.90769
 53 O     0.00000   -0.00513    1.62148
 54 O    -0.00000    0.00868   -1.34052
 55 Ti    0.00000   -0.00649    1.86098
 56 Ti    0.00000   -0.00506   -1.57321
 57 O    -0.96724   -0.04537    0.27663
 58 O     0.96724   -0.04537    0.27663
 59 O     0.00000   -0.02944   -0.71914
 60 O     0.00000   -0.02141    0.27633
 61 Ti    0.00000   -0.01073   -0.13638
 62 Ti    0.00000   -0.02071    0.09801
 63 O     0.14474    0.14360   -0.05709
 64 O    -0.14474    0.14360   -0.05709
 65 O     0.00000   -0.16542    0.09300
 66 O     0.00000   -0.05695   -0.11967
 67 Ti   -0.00000    0.00630    0.13729
 68 Ti   -0.00000    0.03831   -0.08236
 69 O     0.01748    0.21310   -0.01981
 70 O    -0.01748    0.21310   -0.01981
 71 O     0.00000   -0.12776   -0.12568
 72 O    -0.00000    0.08577    0.22041
 73 N     0.00000   -0.13057   -0.01605
 74 O    -0.00000    0.76810    1.37209
 75 N     0.00000   -0.56556   -1.54623

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.471777   16.696672    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.021815   17.898392    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.467342   18.112217    ( 0.0000,  0.0000,  0.0000)
  15 O      1.294429   -0.029507   18.014346    ( 0.0000,  0.0000,  0.0000)
  16 O      5.262920   -0.029507   18.014346    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.468640   19.311281    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.519823   20.018997    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.134897   21.547791    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.440693   21.147329    ( 0.0000,  0.0000,  0.0000)
  21 O      4.493397   -0.056050   21.512500    ( 0.0000,  0.0000,  0.0000)
  22 O      2.063953   -0.056050   21.512500    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.401827   22.624361    ( 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    4.438493   16.711964    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.945475   17.901439    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436976   18.141133    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302684    2.941395   18.007184    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254665    2.941395   18.007184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.456554   19.319680    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.463859   20.018421    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.840956   21.521913    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.408167   21.147938    ( 0.0000,  0.0000,  0.0000)
  45 O      4.501170    2.922287   21.514633    ( 0.0000,  0.0000,  0.0000)
  46 O      2.056180    2.922287   21.514633    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.394226   22.638845    ( 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    7.435069   16.686882    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.934772   17.894492    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.424294   18.141157    ( 0.0000,  0.0000,  0.0000)
  63 O      1.296418    5.921172   18.007462    ( 0.0000,  0.0000,  0.0000)
  64 O      5.260932    5.921172   18.007462    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.445139   19.303826    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.450686   20.022803    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.826989   21.549737    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.395852   21.137981    ( 0.0000,  0.0000,  0.0000)
  69 O      4.504628    5.889903   21.508763    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052721    5.889903   21.508763    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.381150   22.646996    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.817787   26.177977    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.456440   25.217032    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.508790   25.822880    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.654165   25.069569    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:06:14  -2.02   +inf  -621.990990    4      1      
iter:   2  06:08:45  -2.85  -3.12  -622.034936    3      1      
iter:   3  06:11:15  -3.44  -3.32  -622.014328    3      1      
iter:   4  06:13:44  -3.11  -3.49  -621.980252    4      1      
iter:   5  06:16:13  -3.62  -3.04  -622.016834    3      1      
iter:   6  06:18:43  -4.21  -3.61  -621.989618    4      1      
iter:   7  06:21:13  -4.44  -3.53  -621.989055    3      1      
iter:   8  06:23:43  -4.34  -3.52  -622.008190    3      1      
iter:   9  06:26:12  -5.05  -3.92  -622.003359    3      1      
iter:  10  06:28:42  -5.07  -4.17  -622.000881    2      1      
iter:  11  06:31:13  -5.67  -4.43  -622.001714    2      1      
iter:  12  06:33:42  -6.04  -4.57  -622.001710    2      1      
iter:  13  06:36:11  -6.18  -4.64  -622.002034    2      1      
iter:  14  06:38:41  -6.53  -4.82  -622.001638    2      1      
iter:  15  06:41:03  -6.79  -4.90  -622.001576    2      1      
iter:  16  06:43:26  -6.90  -5.12  -622.001561    2      1      
iter:  17  06:45:50  -7.17  -5.15  -622.001610    2      1      
iter:  18  06:48:14  -7.18  -5.27  -622.001634    2      1      
iter:  19  06:50:37  -7.48  -5.47  -622.001641    2      1      

Converged after 19 iterations.

Dipole moment: (-53.299354, -19.526878, 0.884255) |e|*Ang

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

Kinetic:       +667.744726
Potential:     -828.196860
External:        +0.000000
XC:            -493.576393
Entropy (-ST):   -0.322283
Local:          +32.188028
--------------------------
Free energy:   -622.162782
Extrapolated:  -622.001641

Fermi level: -5.09457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.12114    0.22221
  0   298     -5.15053    0.14142
  0   299     -5.00858    0.06608
  0   300     -4.89885    0.02750

  1   297     -6.14824    0.44443
  1   298     -5.14512    0.27723
  1   299     -5.00731    0.13099
  1   300     -4.68997    0.00764



Forces in eV/Ang:
  0 O    -0.00000    0.00257    2.33242
  1 Ti    0.00000   -0.00828   -3.83441
  2 Ti    0.00000   -0.00134    2.84684
  3 O    -2.44752    0.00115   -0.90827
  4 O     2.44752    0.00115   -0.90827
  5 O     0.00000   -0.00061    1.65067
  6 O     0.00000   -0.00169   -1.32925
  7 Ti    0.00000   -0.08933    1.78809
  8 Ti    0.00000   -0.01745   -1.62882
  9 O    -0.93963    0.00789    0.26865
 10 O     0.93963    0.00789    0.26865
 11 O     0.00000   -0.04010   -0.61313
 12 O     0.00000   -0.11628    0.06660
 13 Ti    0.00000   -0.14581   -0.19291
 14 Ti    0.00000   -0.12598    0.14270
 15 O     0.17423    0.02786   -0.10094
 16 O    -0.17423    0.02786   -0.10094
 17 O     0.00000   -0.07989    0.07410
 18 O     0.00000   -0.26386   -0.13224
 19 Ti    0.00000   -0.05704    0.01561
 20 Ti    0.00000   -0.06737   -0.07618
 21 O     0.21519   -0.12312   -0.02467
 22 O    -0.21519   -0.12312   -0.02467
 23 O    -0.00000    0.10900    0.07782
 24 O     0.00000   -0.00225    2.33437
 25 Ti    0.00000   -0.00682   -3.84730
 26 Ti   -0.00000    0.00049    2.85012
 27 O    -2.44595   -0.00071   -0.90761
 28 O     2.44595   -0.00071   -0.90761
 29 O     0.00000   -0.00904    1.67614
 30 O     0.00000   -0.01651   -1.34247
 31 Ti   -0.00000    0.09504    1.79260
 32 Ti   -0.00000    0.00884   -1.60057
 33 O    -0.95405   -0.01379    0.27736
 34 O     0.95405   -0.01379    0.27736
 35 O     0.00000   -0.08193   -0.75139
 36 O    -0.00000    0.16530   -0.08241
 37 Ti   -0.00000    0.13067   -0.05639
 38 Ti   -0.00000    0.09295    0.04848
 39 O     0.02211    0.12533   -0.08081
 40 O    -0.02211    0.12533   -0.08081
 41 O     0.00000   -0.15499   -0.06000
 42 O     0.00000   -0.04947   -0.00845
 43 Ti   -0.00000    0.07195    0.15536
 44 Ti   -0.00000    0.17802   -0.13741
 45 O     0.14616   -0.06027   -0.02646
 46 O    -0.14616   -0.06027   -0.02646
 47 O     0.00000   -0.08441   -0.13138
 48 O     0.00000   -0.00229    2.33028
 49 Ti   -0.00000    0.01729   -3.84065
 50 Ti   -0.00000    0.00038    2.84945
 51 O    -2.44660   -0.00073   -0.90754
 52 O     2.44660   -0.00073   -0.90754
 53 O     0.00000   -0.00495    1.62177
 54 O    -0.00000    0.00971   -1.33855
 55 Ti    0.00000   -0.00754    1.86210
 56 Ti    0.00000   -0.00465   -1.57144
 57 O    -0.96875   -0.04591    0.27778
 58 O     0.96875   -0.04591    0.27778
 59 O     0.00000   -0.02749   -0.71585
 60 O     0.00000   -0.03250    0.27621
 61 Ti    0.00000   -0.01331   -0.14041
 62 Ti    0.00000   -0.01918    0.09737
 63 O     0.15042    0.15436   -0.05961
 64 O    -0.15042    0.15436   -0.05961
 65 O     0.00000   -0.19088    0.11229
 66 O     0.00000   -0.05763   -0.12522
 67 Ti   -0.00000    0.00279    0.14383
 68 Ti   -0.00000    0.04657   -0.08023
 69 O     0.02109    0.22363   -0.02002
 70 O    -0.02109    0.22363   -0.02002
 71 O     0.00000   -0.12482   -0.13293
 72 O     0.00000   -0.00007    0.24600
 73 N     0.00000   -0.07945   -0.03965
 74 O    -0.00000    0.81892    1.39180
 75 N     0.00000   -0.74044   -1.54103

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.473108   16.696762    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.020326   17.898803    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.468199   18.110584    ( 0.0000,  0.0000,  0.0000)
  15 O      1.294079   -0.028575   18.015598    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263270   -0.028575   18.015598    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.470625   19.311320    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.523262   20.019268    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.134693   21.548147    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.441147   21.147744    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492620   -0.055035   21.512980    ( 0.0000,  0.0000,  0.0000)
  22 O      2.064730   -0.055035   21.512980    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.401405   22.624166    ( 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    4.439261   16.713331    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.946223   17.902319    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436997   18.141852    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302638    2.941470   18.007195    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254711    2.941470   18.007195    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.458169   19.320304    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.464127   20.018781    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.840757   21.521472    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.407762   21.148337    ( 0.0000,  0.0000,  0.0000)
  45 O      4.500958    2.923131   21.516395    ( 0.0000,  0.0000,  0.0000)
  46 O      2.056391    2.923131   21.516395    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.395012   22.639239    ( 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    7.436444   16.686897    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.935992   17.894711    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.424585   18.141983    ( 0.0000,  0.0000,  0.0000)
  63 O      1.296325    5.920876   18.008618    ( 0.0000,  0.0000,  0.0000)
  64 O      5.261025    5.920876   18.008618    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.447441   19.303216    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.451743   20.023360    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.827178   21.550545    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.395629   21.137600    ( 0.0000,  0.0000,  0.0000)
  69 O      4.504489    5.889942   21.508783    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052860    5.889942   21.508783    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.381800   22.648005    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.791431   26.208066    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.436010   25.251146    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.512021   25.824183    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.641304   25.087744    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:56:05  -2.04   +inf  -621.990367    4      1      
iter:   2  06:58:35  -2.91  -3.35  -622.001697    3      1      
iter:   3  07:01:05  -3.43  -3.45  -621.986346    3      1      
iter:   4  07:03:35  -3.37  -3.58  -621.985354    3      1      
iter:   5  07:06:05  -3.91  -3.82  -621.986216    3      1      
iter:   6  07:08:35  -3.95  -3.89  -621.984837    2      1      
iter:   7  07:11:05  -4.57  -4.01  -621.987420    2      1      
iter:   8  07:13:35  -5.04  -4.21  -621.986894    2      1      
iter:   9  07:16:04  -5.20  -4.27  -621.986594    2      1      
iter:  10  07:18:34  -5.49  -4.55  -621.986238    2      1      
iter:  11  07:21:04  -6.00  -4.56  -621.986426    2      1      
iter:  12  07:23:34  -6.39  -4.63  -621.986355    2      1      
iter:  13  07:26:03  -6.48  -4.74  -621.986436    2      1      
iter:  14  07:28:33  -6.89  -4.94  -621.986349    2      1      
iter:  15  07:30:56  -6.80  -5.05  -621.986230    2      1      
iter:  16  07:33:19  -6.82  -5.06  -621.986345    2      1      
iter:  17  07:35:42  -7.10  -5.53  -621.986368    2      1      
iter:  18  07:38:06  -7.46  -5.58  -621.986355    2      1      

Converged after 18 iterations.

Dipole moment: (-53.299050, -20.088108, 0.889994) |e|*Ang

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

Kinetic:       +667.593441
Potential:     -828.090203
External:        +0.000000
XC:            -493.519710
Entropy (-ST):   -0.324095
Local:          +32.192163
--------------------------
Free energy:   -622.148403
Extrapolated:  -621.986355

Fermi level: -5.08760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.11590    0.22221
  0   298     -5.14144    0.14032
  0   299     -5.00356    0.06699
  0   300     -4.89306    0.02779

  1   297     -6.14304    0.44443
  1   298     -5.13608    0.27506
  1   299     -5.00221    0.13272
  1   300     -4.68426    0.00774



Forces in eV/Ang:
  0 O    -0.00000    0.00275    2.33238
  1 Ti    0.00000   -0.00839   -3.83425
  2 Ti    0.00000   -0.00138    2.84587
  3 O    -2.44713    0.00123   -0.90824
  4 O     2.44713    0.00123   -0.90824
  5 O     0.00000   -0.00023    1.65113
  6 O     0.00000   -0.00172   -1.32687
  7 Ti    0.00000   -0.09562    1.78383
  8 Ti    0.00000   -0.01742   -1.62769
  9 O    -0.93864    0.00932    0.26896
 10 O     0.93864    0.00932    0.26896
 11 O     0.00000   -0.03969   -0.60494
 12 O     0.00000   -0.12299    0.06565
 13 Ti    0.00000   -0.15012   -0.20008
 14 Ti    0.00000   -0.12964    0.15016
 15 O     0.18213    0.02177   -0.10718
 16 O    -0.18213    0.02177   -0.10718
 17 O     0.00000   -0.08997    0.06478
 18 O     0.00000   -0.24451   -0.13235
 19 Ti    0.00000   -0.05877    0.02169
 20 Ti    0.00000   -0.06905   -0.07425
 21 O     0.22615   -0.13069   -0.02816
 22 O    -0.22615   -0.13069   -0.02816
 23 O    -0.00000    0.11550    0.08112
 24 O     0.00000   -0.00222    2.33451
 25 Ti    0.00000   -0.00755   -3.84772
 26 Ti   -0.00000    0.00049    2.84941
 27 O    -2.44549   -0.00075   -0.90754
 28 O     2.44549   -0.00075   -0.90754
 29 O     0.00000   -0.00892    1.67892
 30 O     0.00000   -0.01731   -1.34113
 31 Ti   -0.00000    0.10263    1.78927
 32 Ti   -0.00000    0.00915   -1.59900
 33 O    -0.95401   -0.01250    0.27809
 34 O     0.95401   -0.01250    0.27809
 35 O     0.00000   -0.08215   -0.75391
 36 O    -0.00000    0.16375   -0.09509
 37 Ti   -0.00000    0.13563   -0.05986
 38 Ti   -0.00000    0.09719    0.05042
 39 O     0.02357    0.13013   -0.08266
 40 O    -0.02357    0.13013   -0.08266
 41 O     0.00000   -0.16064   -0.06599
 42 O     0.00000   -0.04991   -0.01037
 43 Ti   -0.00000    0.07306    0.15982
 44 Ti   -0.00000    0.19125   -0.13883
 45 O     0.14544   -0.05984   -0.02619
 46 O    -0.14544   -0.05984   -0.02619
 47 O     0.00000   -0.08888   -0.13181
 48 O     0.00000   -0.00240    2.33021
 49 Ti   -0.00000    0.01803   -3.84105
 50 Ti   -0.00000    0.00044    2.84868
 51 O    -2.44612   -0.00075   -0.90745
 52 O     2.44612   -0.00075   -0.90745
 53 O     0.00000   -0.00475    1.62199
 54 O    -0.00000    0.01077   -1.33697
 55 Ti    0.00000   -0.00879    1.86361
 56 Ti    0.00000   -0.00436   -1.57011
 57 O    -0.97013   -0.04621    0.27888
 58 O     0.97013   -0.04621    0.27888
 59 O     0.00000   -0.02551   -0.71348
 60 O     0.00000   -0.04361    0.27537
 61 Ti    0.00000   -0.01701   -0.14194
 62 Ti    0.00000   -0.01818    0.09858
 63 O     0.15311    0.16345   -0.06188
 64 O    -0.15311    0.16345   -0.06188
 65 O     0.00000   -0.21035    0.12869
 66 O     0.00000   -0.05608   -0.13101
 67 Ti    0.00000   -0.00198    0.15086
 68 Ti   -0.00000    0.05275   -0.07523
 69 O     0.02427    0.23221   -0.01996
 70 O    -0.02427    0.23221   -0.01996
 71 O     0.00000   -0.12143   -0.13800
 72 O    -0.00000    0.02176    0.24206
 73 N     0.00000   -0.03340   -0.07092
 74 O    -0.00000    0.73921    1.28866
 75 N     0.00000   -0.66431   -1.41166

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474306   16.696930    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.018979   17.899116    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.468967   18.109208    ( 0.0000,  0.0000,  0.0000)
  15 O      1.293807   -0.027437   18.016556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263542   -0.027437   18.016556    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.472086   19.311259    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.526466   20.019490    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.134442   21.548532    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.441557   21.148064    ( 0.0000,  0.0000,  0.0000)
  21 O      4.491994   -0.054017   21.513274    ( 0.0000,  0.0000,  0.0000)
  22 O      2.065356   -0.054017   21.513274    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.400844   22.624118    ( 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    4.439990   16.714616    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.946930   17.903018    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437021   18.142582    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302550    2.941885   18.006859    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254799    2.941885   18.006859    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.459476   19.320950    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.464359   20.019159    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.840690   21.521384    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.407369   21.148626    ( 0.0000,  0.0000,  0.0000)
  45 O      4.500854    2.924198   21.518100    ( 0.0000,  0.0000,  0.0000)
  46 O      2.056495    2.924198   21.518100    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.395625   22.639663    ( 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    7.437608   16.687181    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.937123   17.894828    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.424799   18.142965    ( 0.0000,  0.0000,  0.0000)
  63 O      1.296248    5.920850   18.009698    ( 0.0000,  0.0000,  0.0000)
  64 O      5.261102    5.920850   18.009698    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.449073   19.302779    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.452840   20.023946    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.827449   21.551429    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.395301   21.137114    ( 0.0000,  0.0000,  0.0000)
  69 O      4.504349    5.890190   21.508801    ( 0.0000,  0.0000,  0.0000)
  70 O      2.053001    5.890190   21.508801    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.382201   22.648975    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.765534   26.238552    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.416253   25.285346    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.513124   25.826019    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.628902   25.106586    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:43:33  -2.04   +inf  -621.966213    4      1      
iter:   2  07:46:04  -2.91  -3.22  -621.996517    3      1      
iter:   3  07:48:35  -3.49  -3.40  -621.979261    3      1      
iter:   4  07:51:04  -3.19  -3.56  -621.958290    2      1      
iter:   5  07:53:34  -3.98  -3.45  -621.981764    3      1      
iter:   6  07:56:03  -4.12  -3.71  -621.957421    4      1      
iter:   7  07:58:32  -4.50  -3.46  -621.967311    3      1      
iter:   8  08:01:02  -4.70  -3.91  -621.969039    3      1      
iter:   9  08:03:33  -5.13  -4.07  -621.972835    3      1      
iter:  10  08:06:03  -5.48  -4.36  -621.973013    2      1      
iter:  11  08:08:33  -5.84  -4.48  -621.971549    3      1      
iter:  12  08:11:03  -6.01  -4.62  -621.971878    2      1      
iter:  13  08:13:34  -6.31  -4.85  -621.972105    2      1      
iter:  14  08:16:04  -6.72  -4.94  -621.972050    2      1      
iter:  15  08:18:27  -6.95  -5.00  -621.972095    2      1      
iter:  16  08:20:51  -7.08  -5.18  -621.972080    2      1      
iter:  17  08:23:13  -7.30  -5.22  -621.972044    2      1      
iter:  18  08:25:37  -7.68  -5.51  -621.972063    1      1      

Converged after 18 iterations.

Dipole moment: (-53.298775, -20.689311, 0.898408) |e|*Ang

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

Kinetic:       +667.614524
Potential:     -828.120260
External:        +0.000000
XC:            -493.499905
Entropy (-ST):   -0.325958
Local:          +32.196556
--------------------------
Free energy:   -622.135042
Extrapolated:  -621.972063

Fermi level: -5.07784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.10821    0.22221
  0   298     -5.12970    0.13929
  0   299     -4.99545    0.06776
  0   300     -4.88470    0.02813

  1   297     -6.13539    0.44443
  1   298     -5.12442    0.27306
  1   299     -4.99403    0.13419
  1   300     -4.67604    0.00785



Forces in eV/Ang:
  0 O    -0.00000    0.00288    2.33244
  1 Ti    0.00000   -0.00834   -3.83414
  2 Ti    0.00000   -0.00141    2.84493
  3 O    -2.44628    0.00128   -0.90816
  4 O     2.44628    0.00128   -0.90816
  5 O     0.00000    0.00007    1.65158
  6 O     0.00000   -0.00173   -1.32489
  7 Ti    0.00000   -0.10129    1.78088
  8 Ti    0.00000   -0.01721   -1.62725
  9 O    -0.93839    0.01039    0.26941
 10 O     0.93839    0.01039    0.26941
 11 O     0.00000   -0.03920   -0.59895
 12 O     0.00000   -0.12930    0.06401
 13 Ti    0.00000   -0.15261   -0.20525
 14 Ti    0.00000   -0.13233    0.15581
 15 O     0.18707    0.01380   -0.11036
 16 O    -0.18707    0.01380   -0.11036
 17 O     0.00000   -0.09577    0.06385
 18 O     0.00000   -0.22508   -0.13161
 19 Ti    0.00000   -0.06135    0.02764
 20 Ti    0.00000   -0.07191   -0.07337
 21 O     0.23554   -0.13811   -0.03142
 22 O    -0.23554   -0.13811   -0.03142
 23 O    -0.00000    0.12404    0.08423
 24 O     0.00000   -0.00217    2.33472
 25 Ti    0.00000   -0.00819   -3.84801
 26 Ti   -0.00000    0.00049    2.84871
 27 O    -2.44459   -0.00079   -0.90745
 28 O     2.44459   -0.00079   -0.90745
 29 O     0.00000   -0.00879    1.68135
 30 O     0.00000   -0.01800   -1.34017
 31 Ti   -0.00000    0.10936    1.78698
 32 Ti   -0.00000    0.00924   -1.59799
 33 O    -0.95440   -0.01135    0.27872
 34 O     0.95440   -0.01135    0.27872
 35 O     0.00000   -0.08160   -0.75683
 36 O    -0.00000    0.15894   -0.11114
 37 Ti   -0.00000    0.14017   -0.06204
 38 Ti   -0.00000    0.10081    0.05078
 39 O     0.02526    0.13253   -0.08263
 40 O    -0.02526    0.13253   -0.08263
 41 O     0.00000   -0.16464   -0.06977
 42 O     0.00000   -0.04964   -0.01081
 43 Ti   -0.00000    0.07197    0.16082
 44 Ti   -0.00000    0.20455   -0.14003
 45 O     0.14324   -0.06286   -0.02431
 46 O    -0.14324   -0.06286   -0.02431
 47 O     0.00000   -0.09084   -0.12950
 48 O     0.00000   -0.00250    2.33029
 49 Ti   -0.00000    0.01853   -3.84144
 50 Ti   -0.00000    0.00048    2.84792
 51 O    -2.44521   -0.00075   -0.90733
 52 O     2.44521   -0.00075   -0.90733
 53 O     0.00000   -0.00458    1.62272
 54 O    -0.00000    0.01171   -1.33578
 55 Ti    0.00000   -0.00977    1.86582
 56 Ti    0.00000   -0.00423   -1.56988
 57 O    -0.97194   -0.04623    0.27998
 58 O     0.97194   -0.04623    0.27998
 59 O     0.00000   -0.02360   -0.71175
 60 O     0.00000   -0.05482    0.27090
 61 Ti    0.00000   -0.02047   -0.14158
 62 Ti    0.00000   -0.01640    0.09608
 63 O     0.15420    0.17191   -0.06430
 64 O    -0.15420    0.17191   -0.06430
 65 O     0.00000   -0.21993    0.14046
 66 O     0.00000   -0.05435   -0.13598
 67 Ti    0.00000   -0.00697    0.15525
 68 Ti   -0.00000    0.05965   -0.06827
 69 O     0.02873    0.23815   -0.01929
 70 O    -0.02873    0.23815   -0.01929
 71 O     0.00000   -0.11531   -0.14361
 72 O    -0.00000    0.06360    0.17613
 73 N     0.00000   -0.12594   -0.09418
 74 O    -0.00000    0.78883    1.28070
 75 N     0.00000   -0.70554   -1.45392

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                  O               
                  N               
            O   O                 
                N                 
          OTi   O   TiO           
            O                     
        OTi   O   TiO             
          O                       
       Ti   Oi  TiO               
        O     O    Ti   O         
          TiO   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
            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    1.475500   16.697107    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.017729   17.899588    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.469710   18.107908    ( 0.0000,  0.0000,  0.0000)
  15 O      1.293381   -0.025873   18.017212    ( 0.0000,  0.0000,  0.0000)
  16 O      5.263968   -0.025873   18.017212    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.473006   19.311071    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.528468   20.019705    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.134076   21.548782    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.441817   21.148266    ( 0.0000,  0.0000,  0.0000)
  21 O      4.491156   -0.052735   21.513270    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066194   -0.052735   21.513270    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.399820   22.624080    ( 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    4.440608   16.716202    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.947329   17.903541    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436837   18.143185    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302387    2.942589   18.006063    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254963    2.942589   18.006063    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.460382   19.321737    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.464400   20.019550    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.840841   21.521707    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.406460   21.148889    ( 0.0000,  0.0000,  0.0000)
  45 O      4.500892    2.925528   21.519617    ( 0.0000,  0.0000,  0.0000)
  46 O      2.056458    2.925528   21.519617    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.396162   22.640112    ( 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    7.438800   16.687615    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.938134   17.894909    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.424868   18.144042    ( 0.0000,  0.0000,  0.0000)
  63 O      1.296011    5.920857   18.010714    ( 0.0000,  0.0000,  0.0000)
  64 O      5.261338    5.920857   18.010714    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.450162   19.301930    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.453755   20.024714    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.828003   21.552077    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.394474   21.136291    ( 0.0000,  0.0000,  0.0000)
  69 O      4.504126    5.890343   21.508759    ( 0.0000,  0.0000,  0.0000)
  70 O      2.053224    5.890343   21.508759    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.382243   22.650022    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.740739   26.269940    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.398594   25.319737    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.509152   25.831315    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.615961   25.124872    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:31:05  -2.05   +inf  -621.957529    4      1      
iter:   2  08:33:35  -2.92  -3.23  -621.979964    3      1      
iter:   3  08:36:07  -3.49  -3.44  -621.963458    3      1      
iter:   4  08:38:37  -3.54  -3.57  -621.955838    3      1      
iter:   5  08:41:08  -3.65  -3.74  -621.962118    3      1      
iter:   6  08:43:39  -3.89  -3.84  -621.948489    3      1      
iter:   7  08:46:10  -4.33  -3.62  -621.969766    3      1      
iter:   8  08:48:41  -4.72  -3.73  -621.963321    3      1      
iter:   9  08:51:12  -4.72  -4.06  -621.956258    3      1      
iter:  10  08:53:42  -5.50  -4.21  -621.956872    2      1      
iter:  11  08:56:13  -5.73  -4.34  -621.958627    3      1      
iter:  12  08:58:43  -6.37  -4.66  -621.958732    2      1      
iter:  13  09:01:13  -6.41  -4.78  -621.958321    2      1      
iter:  14  09:03:44  -6.72  -4.96  -621.958409    2      1      
iter:  15  09:06:13  -7.11  -5.06  -621.958458    2      1      
iter:  16  09:08:39  -7.41  -5.13  -621.958478    2      1      

Converged after 16 iterations.

Dipole moment: (-53.298465, -21.411543, 0.902567) |e|*Ang

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

Kinetic:       +667.591681
Potential:     -828.109798
External:        +0.000000
XC:            -493.474489
Entropy (-ST):   -0.327264
Local:          +32.197761
--------------------------
Free energy:   -622.122110
Extrapolated:  -621.958478

Fermi level: -5.07199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.10440    0.22221
  0   298     -5.12245    0.13856
  0   299     -4.99075    0.06830
  0   300     -4.88001    0.02842

  1   297     -6.13165    0.44443
  1   298     -5.11723    0.27165
  1   299     -4.98927    0.13521
  1   300     -4.67141    0.00795



Forces in eV/Ang:
  0 O    -0.00000    0.00303    2.33294
  1 Ti    0.00000   -0.00818   -3.83394
  2 Ti    0.00000   -0.00141    2.84517
  3 O    -2.44592    0.00131   -0.90771
  4 O     2.44592    0.00131   -0.90771
  5 O    -0.00000    0.00042    1.65236
  6 O     0.00000   -0.00171   -1.32360
  7 Ti    0.00000   -0.10609    1.77861
  8 Ti    0.00000   -0.01704   -1.62710
  9 O    -0.93869    0.01131    0.26968
 10 O     0.93869    0.01131    0.26968
 11 O     0.00000   -0.03832   -0.59590
 12 O     0.00000   -0.13614    0.06193
 13 Ti    0.00000   -0.15469   -0.21329
 14 Ti    0.00000   -0.13600    0.16266
 15 O     0.19336    0.00009   -0.11093
 16 O    -0.19336    0.00009   -0.11093
 17 O     0.00000   -0.09629    0.06590
 18 O     0.00000   -0.21051   -0.13016
 19 Ti    0.00000   -0.06542    0.03365
 20 Ti    0.00000   -0.07832   -0.07051
 21 O     0.24719   -0.15079   -0.03537
 22 O    -0.24719   -0.15079   -0.03537
 23 O    -0.00000    0.13816    0.08604
 24 O     0.00000   -0.00211    2.33541
 25 Ti    0.00000   -0.00902   -3.84824
 26 Ti   -0.00000    0.00040    2.84912
 27 O    -2.44417   -0.00079   -0.90695
 28 O     2.44417   -0.00079   -0.90695
 29 O     0.00000   -0.00863    1.68479
 30 O     0.00000   -0.01856   -1.33967
 31 Ti   -0.00000    0.11512    1.78545
 32 Ti   -0.00000    0.00870   -1.59769
 33 O    -0.95546   -0.00986    0.27948
 34 O     0.95546   -0.00986    0.27948
 35 O     0.00000   -0.08087   -0.76112
 36 O    -0.00000    0.15200   -0.13431
 37 Ti   -0.00000    0.14795   -0.06294
 38 Ti   -0.00000    0.10558    0.05211
 39 O     0.02831    0.13194   -0.08044
 40 O    -0.02831    0.13194   -0.08044
 41 O     0.00000   -0.16831   -0.07585
 42 O     0.00000   -0.04976   -0.01218
 43 Ti   -0.00000    0.06812    0.15495
 44 Ti   -0.00000    0.22436   -0.14293
 45 O     0.14155   -0.07323   -0.02070
 46 O    -0.14155   -0.07323   -0.02070
 47 O     0.00000   -0.09261   -0.12911
 48 O     0.00000   -0.00264    2.33080
 49 Ti   -0.00000    0.01911   -3.84187
 50 Ti   -0.00000    0.00058    2.84819
 51 O    -2.44475   -0.00076   -0.90682
 52 O     2.44475   -0.00076   -0.90682
 53 O     0.00000   -0.00449    1.62404
 54 O    -0.00000    0.01247   -1.33501
 55 Ti    0.00000   -0.01071    1.86774
 56 Ti    0.00000   -0.00344   -1.56975
 57 O    -0.97433   -0.04648    0.28108
 58 O     0.97433   -0.04648    0.28108
 59 O     0.00000   -0.02190   -0.71077
 60 O     0.00000   -0.06869    0.26448
 61 Ti    0.00000   -0.02545   -0.14114
 62 Ti    0.00000   -0.01268    0.09094
 63 O     0.15795    0.18189   -0.06725
 64 O    -0.15795    0.18189   -0.06725
 65 O     0.00000   -0.22438    0.15639
 66 O     0.00000   -0.05480   -0.14615
 67 Ti    0.00000   -0.01547    0.16022
 68 Ti   -0.00000    0.06965   -0.05822
 69 O     0.03460    0.24604   -0.01988
 70 O    -0.03460    0.24604   -0.01988
 71 O     0.00000   -0.10421   -0.15512
 72 O    -0.00000    0.14218    0.05946
 73 N     0.00000   -0.26096    0.09228
 74 O    -0.00000    0.90515    1.29473
 75 N     0.00000   -0.84173   -1.46219

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.476731   16.697314    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.016425   17.900037    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.470480   18.106604    ( 0.0000,  0.0000,  0.0000)
  15 O      1.293013   -0.024475   18.017963    ( 0.0000,  0.0000,  0.0000)
  16 O      5.264336   -0.024475   18.017963    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.474121   19.310945    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.531029   20.019975    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.133786   21.549164    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.442352   21.148559    ( 0.0000,  0.0000,  0.0000)
  21 O      4.490400   -0.051512   21.513499    ( 0.0000,  0.0000,  0.0000)
  22 O      2.066950   -0.051512   21.513499    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.399023   22.624034    ( 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    4.441253   16.717663    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.947901   17.904113    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436754   18.143852    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302237    2.943255   18.005494    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255113    2.943255   18.005494    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.461530   19.322448    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.464649   20.019962    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.840877   21.521849    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.405962   21.149180    ( 0.0000,  0.0000,  0.0000)
  45 O      4.500848    2.926884   21.521118    ( 0.0000,  0.0000,  0.0000)
  46 O      2.056502    2.926884   21.521118    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.396597   22.640598    ( 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    7.439984   16.687973    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.939231   17.895089    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425002   18.145131    ( 0.0000,  0.0000,  0.0000)
  63 O      1.295805    5.920922   18.011733    ( 0.0000,  0.0000,  0.0000)
  64 O      5.261544    5.920922   18.011733    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.451350   19.301367    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.454844   20.025517    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.828396   21.552919    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.394037   21.135757    ( 0.0000,  0.0000,  0.0000)
  69 O      4.503952    5.890552   21.508878    ( 0.0000,  0.0000,  0.0000)
  70 O      2.053397    5.890552   21.508878    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.382394   22.651121    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.714636   26.300248    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.379540   25.353087    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.508971   25.833669    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.604278   25.143668    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:37:42  -2.07   +inf  -621.945999    4      1      
iter:   2  09:40:13  -2.94  -3.27  -621.964148    3      1      
iter:   3  09:42:43  -3.48  -3.47  -621.948466    3      1      
iter:   4  09:45:14  -3.49  -3.58  -621.943365    3      1      
iter:   5  09:47:44  -3.67  -3.78  -621.946618    3      1      
iter:   6  09:50:13  -3.91  -3.89  -621.938955    3      1      
iter:   7  09:52:43  -4.44  -3.80  -621.950654    3      1      
iter:   8  09:55:13  -4.95  -3.99  -621.946208    3      1      
iter:   9  09:57:43  -5.04  -4.30  -621.944074    2      1      
iter:  10  10:00:12  -5.61  -4.42  -621.945399    2      1      
iter:  11  10:02:43  -6.03  -4.68  -621.944935    2      1      
iter:  12  10:05:12  -6.54  -4.71  -621.945114    2      1      
iter:  13  10:07:42  -6.52  -4.86  -621.945031    2      1      
iter:  14  10:10:12  -7.18  -5.03  -621.945031    2      1      
iter:  15  10:12:37  -7.24  -5.12  -621.945023    2      1      
iter:  16  10:15:01  -7.46  -5.35  -621.945057    2      1      

Converged after 16 iterations.

Dipole moment: (-53.298176, -22.124119, 0.908416) |e|*Ang

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

Kinetic:       +667.507000
Potential:     -828.042807
External:        +0.000000
XC:            -493.439714
Entropy (-ST):   -0.328675
Local:          +32.194801
--------------------------
Free energy:   -622.109395
Extrapolated:  -621.945057

Fermi level: -5.06540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.09897    0.22222
  0   298     -5.11416    0.13768
  0   299     -4.98564    0.06901
  0   300     -4.87447    0.02868

  1   297     -6.12623    0.44443
  1   298     -5.10904    0.26995
  1   299     -4.98409    0.13654
  1   300     -4.66599    0.00804



Forces in eV/Ang:
  0 O    -0.00000    0.00318    2.33271
  1 Ti    0.00000   -0.00821   -3.83475
  2 Ti    0.00000   -0.00150    2.84390
  3 O    -2.44521    0.00138   -0.90794
  4 O     2.44521    0.00138   -0.90794
  5 O    -0.00000    0.00077    1.65315
  6 O     0.00000   -0.00166   -1.32215
  7 Ti    0.00000   -0.11188    1.77700
  8 Ti    0.00000   -0.01733   -1.62678
  9 O    -0.93878    0.01241    0.27035
 10 O     0.93878    0.01241    0.27035
 11 O     0.00000   -0.03760   -0.59125
 12 O     0.00000   -0.14144    0.06132
 13 Ti    0.00000   -0.15793   -0.22040
 14 Ti    0.00000   -0.13943    0.16913
 15 O     0.19629   -0.00940   -0.10919
 16 O    -0.19629   -0.00940   -0.10919
 17 O     0.00000   -0.09879    0.06894
 18 O     0.00000   -0.19931   -0.13375
 19 Ti    0.00000   -0.07148    0.04242
 20 Ti    0.00000   -0.08470   -0.06815
 21 O     0.25988   -0.16225   -0.03872
 22 O    -0.25988   -0.16225   -0.03872
 23 O    -0.00000    0.14957    0.09038
 24 O     0.00000   -0.00206    2.33536
 25 Ti    0.00000   -0.00970   -3.84959
 26 Ti   -0.00000    0.00048    2.84810
 27 O    -2.44339   -0.00082   -0.90716
 28 O     2.44339   -0.00082   -0.90716
 29 O     0.00000   -0.00853    1.68773
 30 O     0.00000   -0.01926   -1.33913
 31 Ti   -0.00000    0.12147    1.78399
 32 Ti   -0.00000    0.00910   -1.59670
 33 O    -0.95610   -0.00858    0.28027
 34 O     0.95610   -0.00858    0.28027
 35 O     0.00000   -0.07984   -0.76484
 36 O    -0.00000    0.14534   -0.15581
 37 Ti   -0.00000    0.15431   -0.06350
 38 Ti   -0.00000    0.11119    0.05293
 39 O     0.03062    0.13144   -0.07858
 40 O    -0.03062    0.13144   -0.07858
 41 O     0.00000   -0.17158   -0.07976
 42 O     0.00000   -0.04998   -0.01317
 43 Ti   -0.00000    0.06599    0.15395
 44 Ti   -0.00000    0.24170   -0.14442
 45 O     0.14339   -0.08310   -0.01705
 46 O    -0.14339   -0.08310   -0.01705
 47 O     0.00000   -0.09098   -0.12707
 48 O     0.00000   -0.00275    2.33058
 49 Ti   -0.00000    0.01973   -3.84322
 50 Ti   -0.00000    0.00061    2.84720
 51 O    -2.44397   -0.00079   -0.90698
 52 O     2.44397   -0.00079   -0.90698
 53 O     0.00000   -0.00432    1.62495
 54 O    -0.00000    0.01335   -1.33434
 55 Ti    0.00000   -0.01124    1.87101
 56 Ti    0.00000   -0.00315   -1.56867
 57 O    -0.97644   -0.04666    0.28257
 58 O     0.97644   -0.04666    0.28257
 59 O     0.00000   -0.02008   -0.70954
 60 O     0.00000   -0.08053    0.26180
 61 Ti    0.00000   -0.02984   -0.14150
 62 Ti    0.00000   -0.01016    0.08598
 63 O     0.16010    0.19130   -0.06938
 64 O    -0.16010    0.19130   -0.06938
 65 O     0.00000   -0.22598    0.16942
 66 O     0.00000   -0.05327   -0.15488
 67 Ti    0.00000   -0.02216    0.16710
 68 Ti   -0.00000    0.07662   -0.04872
 69 O     0.03990    0.25388   -0.01978
 70 O    -0.03990    0.25388   -0.01978
 71 O     0.00000   -0.09387   -0.16298
 72 O    -0.00000    0.21530   -0.06818
 73 N     0.00000   -0.37433    0.18646
 74 O    -0.00000    0.99141    1.31146
 75 N     0.00000   -0.93148   -1.43040

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.478008   16.697603    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.015099   17.900386    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.471275   18.105361    ( 0.0000,  0.0000,  0.0000)
  15 O      1.292707   -0.023256   18.018850    ( 0.0000,  0.0000,  0.0000)
  16 O      5.264642   -0.023256   18.018850    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.475466   19.310926    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.534315   20.020225    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.133615   21.549726    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.443218   21.148929    ( 0.0000,  0.0000,  0.0000)
  21 O      4.489792   -0.050440   21.514032    ( 0.0000,  0.0000,  0.0000)
  22 O      2.067557   -0.050440   21.514032    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.398505   22.624035    ( 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    4.441958   16.718932    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.948712   17.904728    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436838   18.144639    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302088    2.943907   18.005182    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255261    2.943907   18.005182    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.462908   19.323057    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.465228   20.020425    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.840793   21.521847    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.405989   21.149469    ( 0.0000,  0.0000,  0.0000)
  45 O      4.500753    2.928241   21.522621    ( 0.0000,  0.0000,  0.0000)
  46 O      2.056596    2.928241   21.522621    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.396936   22.641108    ( 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    7.441129   16.688337    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.940438   17.895348    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425197   18.146274    ( 0.0000,  0.0000,  0.0000)
  63 O      1.295662    5.921082   18.012754    ( 0.0000,  0.0000,  0.0000)
  64 O      5.261687    5.921082   18.012754    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.452634   19.301140    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.456264   20.026373    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.828631   21.554040    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.394062   21.135545    ( 0.0000,  0.0000,  0.0000)
  69 O      4.503824    5.890851   21.509197    ( 0.0000,  0.0000,  0.0000)
  70 O      2.053525    5.890851   21.509197    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.382657   22.652255    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.686970   26.329138    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.358616   25.384864    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.513282   25.832675    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.594027   25.163748    ( 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  10:51:58  -2.05   +inf  -621.932805    4      1      
iter:   2  10:54:28  -2.90  -3.29  -621.949140    3      1      
iter:   3  10:56:58  -3.42  -3.47  -621.933755    3      1      
iter:   4  10:59:27  -3.40  -3.57  -621.930097    3      1      
iter:   5  11:01:58  -3.71  -3.80  -621.932335    3      1      
iter:   6  11:04:28  -3.92  -3.89  -621.927696    3      1      
iter:   7  11:06:58  -4.52  -3.90  -621.934204    3      1      
iter:   8  11:09:28  -4.96  -4.14  -621.932249    2      1      
iter:   9  11:11:58  -5.11  -4.29  -621.931471    2      1      
iter:  10  11:14:28  -5.70  -4.54  -621.931566    2      1      
iter:  11  11:16:58  -5.94  -4.62  -621.931761    2      1      
iter:  12  11:19:28  -6.45  -4.69  -621.931600    2      1      
iter:  13  11:21:58  -6.48  -4.98  -621.931655    2      1      
iter:  14  11:24:28  -7.16  -4.99  -621.931649    2      1      
iter:  15  11:26:53  -7.04  -5.05  -621.931604    2      1      
iter:  16  11:29:17  -7.37  -5.34  -621.931643    2      1      
iter:  17  11:31:41  -7.65  -5.40  -621.931643    2      1      

Converged after 17 iterations.

Dipole moment: (-53.297857, -22.812264, 0.915345) |e|*Ang

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

Kinetic:       +667.399470
Potential:     -827.957209
External:        +0.000000
XC:            -493.395774
Entropy (-ST):   -0.330574
Local:          +32.187156
--------------------------
Free energy:   -622.096930
Extrapolated:  -621.931643

Fermi level: -5.05738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.09258    0.22222
  0   298     -5.10397    0.13654
  0   299     -4.97944    0.06988
  0   300     -4.86782    0.02903

  1   297     -6.11986    0.44443
  1   298     -5.09898    0.26779
  1   299     -4.97779    0.13818
  1   300     -4.65946    0.00816



Forces in eV/Ang:
  0 O    -0.00000    0.00330    2.33227
  1 Ti    0.00000   -0.00821   -3.83551
  2 Ti    0.00000   -0.00154    2.84280
  3 O    -2.44443    0.00145   -0.90802
  4 O     2.44443    0.00145   -0.90802
  5 O    -0.00000    0.00106    1.65441
  6 O     0.00000   -0.00163   -1.32037
  7 Ti    0.00000   -0.11771    1.77493
  8 Ti    0.00000   -0.01724   -1.62652
  9 O    -0.93899    0.01357    0.27127
 10 O     0.93899    0.01357    0.27127
 11 O     0.00000   -0.03695   -0.58561
 12 O     0.00000   -0.14571    0.06131
 13 Ti    0.00000   -0.15962   -0.22538
 14 Ti    0.00000   -0.14163    0.17515
 15 O     0.19663   -0.01521   -0.10676
 16 O    -0.19663   -0.01521   -0.10676
 17 O     0.00000   -0.10388    0.07319
 18 O     0.00000   -0.21155   -0.14229
 19 Ti    0.00000   -0.07618    0.04898
 20 Ti    0.00000   -0.09109   -0.06740
 21 O     0.27133   -0.17100   -0.04365
 22 O    -0.27133   -0.17100   -0.04365
 23 O    -0.00000    0.15863    0.09500
 24 O     0.00000   -0.00202    2.33504
 25 Ti    0.00000   -0.01022   -3.85072
 26 Ti   -0.00000    0.00050    2.84725
 27 O    -2.44258   -0.00087   -0.90724
 28 O     2.44258   -0.00087   -0.90724
 29 O     0.00000   -0.00839    1.69053
 30 O     0.00000   -0.02003   -1.33839
 31 Ti   -0.00000    0.12803    1.78207
 32 Ti   -0.00000    0.00955   -1.59539
 33 O    -0.95671   -0.00759    0.28111
 34 O     0.95671   -0.00759    0.28111
 35 O     0.00000   -0.07889   -0.76788
 36 O    -0.00000    0.13936   -0.17503
 37 Ti   -0.00000    0.15838   -0.06499
 38 Ti   -0.00000    0.11519    0.05268
 39 O     0.03341    0.13129   -0.07759
 40 O    -0.03341    0.13129   -0.07759
 41 O     0.00000   -0.17483   -0.08168
 42 O     0.00000   -0.05046   -0.01375
 43 Ti   -0.00000    0.06544    0.15412
 44 Ti   -0.00000    0.25454   -0.14521
 45 O     0.14582   -0.09415   -0.01628
 46 O    -0.14582   -0.09415   -0.01628
 47 O     0.00000   -0.08726   -0.12327
 48 O     0.00000   -0.00282    2.33016
 49 Ti   -0.00000    0.02015   -3.84437
 50 Ti   -0.00000    0.00065    2.84636
 51 O    -2.44313   -0.00080   -0.90702
 52 O     2.44313   -0.00080   -0.90702
 53 O     0.00000   -0.00412    1.62633
 54 O    -0.00000    0.01435   -1.33345
 55 Ti    0.00000   -0.01190    1.87402
 56 Ti    0.00000   -0.00327   -1.56819
 57 O    -0.97859   -0.04656    0.28402
 58 O     0.97859   -0.04656    0.28402
 59 O     0.00000   -0.01797   -0.70794
 60 O     0.00000   -0.08908    0.26133
 61 Ti    0.00000   -0.03454   -0.14276
 62 Ti    0.00000   -0.00712    0.08113
 63 O     0.16073    0.20012   -0.07191
 64 O    -0.16073    0.20012   -0.07191
 65 O     0.00000   -0.22462    0.17818
 66 O     0.00000   -0.05120   -0.16314
 67 Ti    0.00000   -0.02761    0.17048
 68 Ti   -0.00000    0.08231   -0.04174
 69 O     0.04420    0.26058   -0.02088
 70 O    -0.04420    0.26058   -0.02088
 71 O     0.00000   -0.08528   -0.16790
 72 O    -0.00000    0.28243   -0.16021
 73 N     0.00000   -0.49955    0.32561
 74 O    -0.00000    1.05124    1.31799
 75 N     0.00000   -1.01760   -1.43591

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.479217   16.697884    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.013802   17.900720    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.472048   18.104162    ( 0.0000,  0.0000,  0.0000)
  15 O      1.292348   -0.021887   18.019733    ( 0.0000,  0.0000,  0.0000)
  16 O      5.265002   -0.021887   18.019733    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.476564   19.310965    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.537110   20.020250    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.133455   21.550307    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.443785   21.149223    ( 0.0000,  0.0000,  0.0000)
  21 O      4.489302   -0.049338   21.514359    ( 0.0000,  0.0000,  0.0000)
  22 O      2.068048   -0.049338   21.514359    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.397905   22.624185    ( 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    4.442604   16.720109    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.949420   17.905310    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436912   18.145366    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301984    2.944582   18.004698    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255365    2.944582   18.004698    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.464142   19.323760    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.465635   20.020880    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.840795   21.522070    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.405784   21.149749    ( 0.0000,  0.0000,  0.0000)
  45 O      4.500761    2.929508   21.524166    ( 0.0000,  0.0000,  0.0000)
  46 O      2.056588    2.929508   21.524166    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.397480   22.641741    ( 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    7.442232   16.688820    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.941570   17.895487    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425390   18.147337    ( 0.0000,  0.0000,  0.0000)
  63 O      1.295502    5.921320   18.013806    ( 0.0000,  0.0000,  0.0000)
  64 O      5.261847    5.921320   18.013806    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.453934   19.300842    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.457624   20.027122    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.828919   21.555086    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.393826   21.135203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.503705    5.891255   21.509387    ( 0.0000,  0.0000,  0.0000)
  70 O      2.053644    5.891255   21.509387    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.382930   22.653405    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.660108   26.358776    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.337397   25.417281    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.515194   25.832913    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.582623   25.183898    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:50:07  -2.04   +inf  -621.917744    4      1      
iter:   2  11:52:39  -2.92  -3.26  -621.940875    3      1      
iter:   3  11:55:09  -3.48  -3.44  -621.923689    3      1      
iter:   4  11:57:40  -3.29  -3.57  -621.913741    3      1      
iter:   5  12:00:10  -3.97  -3.73  -621.923138    3      1      
iter:   6  12:02:40  -3.95  -3.84  -621.911475    3      1      
iter:   7  12:05:10  -4.57  -3.70  -621.926186    3      1      
iter:   8  12:07:40  -4.71  -3.90  -621.921667    3      1      
iter:   9  12:10:09  -5.02  -4.24  -621.919540    3      1      
iter:  10  12:12:40  -5.35  -4.39  -621.919224    2      1      
iter:  11  12:15:10  -5.93  -4.51  -621.920002    2      1      
iter:  12  12:17:39  -6.00  -4.70  -621.919985    2      1      
iter:  13  12:20:11  -6.57  -4.81  -621.919924    2      1      
iter:  14  12:22:41  -6.63  -4.88  -621.919808    2      1      
iter:  15  12:25:04  -7.06  -5.08  -621.919828    2      1      
iter:  16  12:27:27  -7.48  -5.26  -621.919879    2      1      

Converged after 16 iterations.

Dipole moment: (-53.297585, -23.550168, 0.922711) |e|*Ang

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

Kinetic:       +667.343775
Potential:     -827.916634
External:        +0.000000
XC:            -493.361480
Entropy (-ST):   -0.332303
Local:          +32.180613
--------------------------
Free energy:   -622.086030
Extrapolated:  -621.919879

Fermi level: -5.04880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.08581    0.22222
  0   298     -5.09329    0.13543
  0   299     -4.97262    0.07073
  0   300     -4.86033    0.02930

  1   297     -6.11314    0.44443
  1   298     -5.08846    0.26573
  1   299     -4.97090    0.13980
  1   300     -4.65211    0.00826


