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

User:   hao@node429.cluster
Date:   Thu May  6 10:31:20 2021
Arch:   x86_64
Pid:    8798
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: 139.63 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    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.468912   16.694620    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.029946   17.874968    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.466193   18.143065    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303907   -0.025255   17.997083    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253442   -0.025255   17.997083    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.473058   19.296644    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477867   20.011882    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.047246   21.546450    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.449315   21.116815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508571   -0.037240   21.487995    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048779   -0.037240   21.487995    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455396   22.626067    ( 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    4.451017   16.699020    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.957332   17.889335    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.442866   18.144909    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303065    2.958367   17.994511    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254285    2.958367   17.994511    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.441825   19.316152    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.456013   20.010811    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.935421   21.534990    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.433509   21.149735    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507134    2.936364   21.482122    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050215    2.936364   21.482122    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427974   22.624221    ( 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    7.428102   16.693000    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.936075   17.896239    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.424575   18.147680    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302987    5.939696   17.999114    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254362    5.939696   17.999114    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.427598   19.304089    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441667   20.019474    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.919068   21.548387    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.415151   21.130742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.510551    5.927988   21.477064    ( 0.0000,  0.0000,  0.0000)
  70 O      2.046798    5.927988   21.477064    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.420157   22.627310    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.040915   25.709976    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.217435   25.415381    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.262476   24.328698    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.056093   24.553242    ( 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  +0.74   +inf  -739.024395    5      1      
iter:   2  10:37:19  -0.12  -0.89  -699.539973    4      1      
iter:   3  10:39:51  +0.85  -0.94  -625.228852    38     1      
iter:   4  10:42:24  +0.26  -1.22  -620.616866    35     1      
iter:   5  10:44:55  -0.05  -1.36  -635.560346    9      1      
iter:   6  10:47:27  -0.25  -1.21  -646.314350    9      1      
iter:   7  10:49:58  +0.44  -1.19  -657.661748    39     1      
iter:   8  10:52:29  +0.07  -1.27  -660.099421    36     1      
iter:   9  10:55:00  +0.07  -1.25  -677.015958    36     1      
iter:  10  10:57:30  -0.17  -1.17  -624.977820    31     1      
iter:  11  11:00:02  -0.43  -1.40  -630.168085    36     1      
iter:  12  11:02:33  -0.89  -1.50  -630.040796    4      1      
iter:  13  11:05:04  -1.10  -1.49  -623.670902    30     1      
iter:  14  11:07:36  -1.26  -1.47  -623.225490    3      1      
iter:  15  11:10:08  -0.74  -1.51  -634.677413    36     1      
iter:  16  11:12:40  -1.27  -1.40  -624.661019    3      1      
iter:  17  11:15:12  -1.39  -1.66  -624.351655    4      1      
iter:  18  11:17:44  -1.72  -1.70  -622.540016    5      1      
iter:  19  11:20:16  -1.66  -1.82  -622.418978    2      1      
iter:  20  11:22:47  -1.56  -1.96  -622.335788    5      1      
iter:  21  11:25:19  -1.54  -2.16  -622.172036    3      1      
iter:  22  11:27:51  -1.89  -2.36  -622.215657    2      1      
iter:  23  11:30:22  -2.24  -2.44  -622.222259    4      1      
iter:  24  11:32:53  -2.19  -2.59  -622.213841    3      1      
iter:  25  11:35:25  -2.66  -2.77  -622.193988    3      1      
iter:  26  11:37:57  -2.87  -2.88  -622.196206    2      1      
iter:  27  11:40:29  -3.26  -2.99  -622.196911    2      1      
iter:  28  11:42:59  -3.44  -3.03  -622.195515    3      1      
iter:  29  11:45:31  -3.81  -3.15  -622.195913    2      1      
iter:  30  11:48:02  -3.94  -3.21  -622.195979    2      1      
iter:  31  11:50:32  -4.14  -3.44  -622.195977    2      1      
iter:  32  11:53:03  -4.55  -3.50  -622.196081    2      1      
iter:  33  11:55:34  -4.74  -3.56  -622.196171    2      1      
iter:  34  11:58:04  -4.94  -3.70  -622.196255    1      1      
iter:  35  12:00:35  -5.13  -3.79  -622.196297    2      1      
iter:  36  12:03:06  -5.33  -3.98  -622.196314    2      1      
iter:  37  12:05:37  -5.73  -4.13  -622.196306    1      1      
iter:  38  12:08:08  -5.57  -4.13  -622.196320    2      1      
iter:  39  12:10:39  -5.95  -4.33  -622.196326    2      1      
iter:  40  12:13:11  -6.20  -4.62  -622.196325    1      1      
iter:  41  12:15:43  -6.47  -4.67  -622.196327    2      1      
iter:  42  12:18:15  -6.63  -4.83  -622.196327    2      1      
iter:  43  12:20:47  -6.78  -4.96  -622.196323    1      1      
iter:  44  12:23:19  -7.05  -5.13  -622.196323    1      1      
iter:  45  12:25:51  -7.17  -5.14  -622.196325    1      1      
iter:  46  12:28:19  -7.37  -5.16  -622.196325    1      1      
iter:  47  12:30:47  -7.57  -5.27  -622.196325    1      1      

Converged after 47 iterations.

Dipole moment: (-53.310589, -26.123190, 0.304729) |e|*Ang

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

Kinetic:       +666.165995
Potential:     -822.575958
External:        +0.000000
XC:            -498.017684
Entropy (-ST):   -0.005819
Local:          +32.234231
--------------------------
Free energy:   -622.199235
Extrapolated:  -622.196325

Fermi level: -5.99019

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.75021    0.22211
  0   298     -6.65357    0.22193
  0   299     -5.46367    0.00114
  0   300     -5.22631    0.00011

  1   297     -6.72692    0.44416
  1   298     -6.67908    0.44399
  1   299     -5.23534    0.00023
  1   300     -5.23340    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00017    2.34503
  1 Ti   -0.00000    0.00016   -3.82355
  2 Ti    0.00000   -0.00026    2.91937
  3 O    -2.48567    0.00017   -0.91422
  4 O     2.48567    0.00017   -0.91422
  5 O     0.00000   -0.00433    1.60122
  6 O     0.00000   -0.00228   -1.47697
  7 Ti    0.00000   -0.01135    2.00360
  8 Ti   -0.00000    0.00225   -1.56677
  9 O    -0.98065   -0.01524    0.25513
 10 O     0.98065   -0.01524    0.25513
 11 O     0.00000   -0.03707   -0.85899
 12 O     0.00000   -0.02926   -0.04430
 13 Ti   -0.00000    0.00749    0.02641
 14 Ti    0.00000   -0.10468    0.01628
 15 O     0.00071    0.00609    0.00231
 16 O    -0.00071    0.00609    0.00231
 17 O     0.00000   -0.03199   -0.01311
 18 O     0.00000   -0.03709    0.03068
 19 Ti   -0.00000    0.00309   -0.04040
 20 Ti    0.00000   -0.00689   -0.00016
 21 O    -0.02517   -0.00104   -0.01545
 22 O     0.02517   -0.00104   -0.01545
 23 O     0.00000   -0.00390   -0.00326
 24 O     0.00000   -0.00084    2.34543
 25 Ti    0.00000   -0.00127   -3.82494
 26 Ti   -0.00000    0.00002    2.92046
 27 O    -2.48544   -0.00026   -0.91415
 28 O     2.48544   -0.00026   -0.91415
 29 O     0.00000   -0.00481    1.60752
 30 O     0.00000   -0.00466   -1.47912
 31 Ti   -0.00000    0.00665    1.99877
 32 Ti   -0.00000    0.00339   -1.54729
 33 O    -0.98097   -0.01442    0.25363
 34 O     0.98097   -0.01442    0.25363
 35 O     0.00000   -0.03643   -0.86859
 36 O     0.00000   -0.00831   -0.00429
 37 Ti   -0.00000    0.03042   -0.00954
 38 Ti   -0.00000    0.01927    0.00236
 39 O    -0.00746    0.00084    0.00374
 40 O     0.00746    0.00084    0.00374
 41 O    -0.00000    0.02383    0.00898
 42 O    -0.00000    0.02352    0.08751
 43 Ti   -0.00000    0.00381   -0.02464
 44 Ti   -0.00000    0.04644    0.01502
 45 O     0.04359   -0.02126   -0.00829
 46 O    -0.04359   -0.02126   -0.00829
 47 O    -0.00000    0.06978   -0.06485
 48 O     0.00000   -0.00091    2.34487
 49 Ti   -0.00000    0.00322   -3.82392
 50 Ti    0.00000   -0.00026    2.92023
 51 O    -2.48546   -0.00015   -0.91418
 52 O     2.48546   -0.00015   -0.91418
 53 O     0.00000   -0.00491    1.59895
 54 O     0.00000   -0.00048   -1.47867
 55 Ti   -0.00000    0.00092    2.00754
 56 Ti    0.00000   -0.02009   -1.57322
 57 O    -0.98095   -0.02046    0.24893
 58 O     0.98095   -0.02046    0.24893
 59 O     0.00000   -0.03806   -0.86082
 60 O     0.00000   -0.01484    0.02043
 61 Ti    0.00000   -0.05278   -0.02432
 62 Ti   -0.00000    0.04949    0.03566
 63 O     0.00466    0.01362    0.00589
 64 O    -0.00466    0.01362    0.00589
 65 O    -0.00000    0.06920    0.01495
 66 O     0.00000   -0.01665   -0.08456
 67 Ti    0.00000   -0.03532    0.00427
 68 Ti    0.00000   -0.03832    0.01485
 69 O    -0.00382    0.02878    0.01397
 70 O     0.00382    0.02878    0.01397
 71 O     0.00000   -0.06327   -0.00106
 72 O     0.00000   -0.12083   -0.06860
 73 N    -0.00000    0.14009    0.21291
 74 O     0.00000   -0.01724   -0.04412
 75 N    -0.00000    0.00998    0.02169

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.468523   16.693964    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.029819   17.875294    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.464731   18.143264    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303919   -0.025153   17.997089    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253431   -0.025153   17.997089    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.472609   19.296417    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477364   20.012291    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.047228   21.545844    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.449219   21.116766    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508211   -0.037248   21.487741    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049138   -0.037248   21.487741    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455334   22.625996    ( 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    4.450920   16.698949    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.957796   17.889198    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.443176   18.144917    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302958    2.958394   17.994545    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254392    2.958394   17.994545    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.442170   19.316277    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.456376   20.012036    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.935446   21.534604    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.434184   21.149963    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507758    2.936054   21.481965    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049591    2.936054   21.481965    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.428963   22.623266    ( 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    7.427894   16.693270    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.935335   17.895893    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425317   18.148161    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303056    5.939905   17.999183    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254294    5.939905   17.999183    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.428615   19.304268    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441461   20.018238    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.918539   21.548417    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.414615   21.130911    ( 0.0000,  0.0000,  0.0000)
  69 O      4.510502    5.928417   21.477215    ( 0.0000,  0.0000,  0.0000)
  70 O      2.046848    5.928417   21.477215    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.419247   22.627270    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.039346   25.708407    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.219584   25.417819    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.262333   24.327302    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.056378   24.552866    ( 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  14:32:36  -3.61   +inf  -622.199602    3      1      
iter:   2  14:35:08  -4.26  -3.78  -622.199122    2      1      
iter:   3  14:37:39  -4.24  -3.84  -622.198272    2      1      
iter:   4  14:40:12  -4.98  -4.10  -622.198321    2      1      
iter:   5  14:42:44  -4.92  -4.16  -622.198213    2      1      
iter:   6  14:45:15  -4.84  -4.31  -622.198166    2      1      
iter:   7  14:47:46  -5.36  -4.41  -622.198138    2      1      
iter:   8  14:50:18  -5.43  -4.50  -622.198133    2      1      
iter:   9  14:52:49  -5.95  -4.63  -622.198143    2      1      
iter:  10  14:55:20  -6.15  -4.81  -622.198141    1      1      
iter:  11  14:57:51  -6.09  -4.92  -622.198138    2      1      
iter:  12  15:00:23  -6.57  -4.92  -622.198137    2      1      
iter:  13  15:02:55  -6.84  -5.19  -622.198137    1      1      
iter:  14  15:05:27  -7.14  -5.27  -622.198136    1      1      
iter:  15  15:07:59  -7.41  -5.33  -622.198136    1      1      

Converged after 15 iterations.

Dipole moment: (-53.310490, -26.148099, 0.302589) |e|*Ang

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

Kinetic:       +665.940383
Potential:     -822.410262
External:        +0.000000
XC:            -497.957802
Entropy (-ST):   -0.005830
Local:          +32.232460
--------------------------
Free energy:   -622.201051
Extrapolated:  -622.198136

Fermi level: -5.99270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.75242    0.22211
  0   298     -6.65581    0.22193
  0   299     -5.46591    0.00114
  0   300     -5.23066    0.00011

  1   297     -6.72917    0.44416
  1   298     -6.68132    0.44399
  1   299     -5.23773    0.00023
  1   300     -5.23563    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00010    2.34390
  1 Ti   -0.00000    0.00072   -3.82355
  2 Ti    0.00000   -0.00032    2.91865
  3 O    -2.48615    0.00018   -0.91442
  4 O     2.48615    0.00018   -0.91442
  5 O     0.00000   -0.00423    1.59978
  6 O     0.00000   -0.00174   -1.47737
  7 Ti    0.00000   -0.01312    2.00298
  8 Ti   -0.00000    0.00079   -1.56590
  9 O    -0.98015   -0.01626    0.25423
 10 O     0.98015   -0.01626    0.25423
 11 O     0.00000   -0.03748   -0.85694
 12 O     0.00000   -0.01940   -0.03250
 13 Ti   -0.00000    0.00417    0.02117
 14 Ti    0.00000   -0.07462    0.00987
 15 O    -0.00190    0.00847    0.00201
 16 O     0.00190    0.00847    0.00201
 17 O     0.00000   -0.02212   -0.01114
 18 O     0.00000   -0.03211    0.02345
 19 Ti    0.00000   -0.00043   -0.02202
 20 Ti    0.00000   -0.00896   -0.00288
 21 O    -0.01215   -0.00266   -0.01437
 22 O     0.01215   -0.00266   -0.01437
 23 O     0.00000   -0.01021   -0.01002
 24 O     0.00000   -0.00074    2.34450
 25 Ti    0.00000   -0.00214   -3.82523
 26 Ti    0.00000   -0.00000    2.91960
 27 O    -2.48589   -0.00018   -0.91435
 28 O     2.48589   -0.00018   -0.91435
 29 O     0.00000   -0.00471    1.60878
 30 O     0.00000   -0.00482   -1.47925
 31 Ti   -0.00000    0.00562    1.99748
 32 Ti   -0.00000    0.00292   -1.55481
 33 O    -0.98048   -0.01290    0.25334
 34 O     0.98048   -0.01290    0.25334
 35 O     0.00000   -0.03618   -0.86532
 36 O     0.00000   -0.00811   -0.00699
 37 Ti   -0.00000    0.00880   -0.00959
 38 Ti   -0.00000    0.01199    0.00641
 39 O    -0.00533    0.00077    0.00578
 40 O     0.00533    0.00077    0.00578
 41 O    -0.00000    0.02155    0.01139
 42 O    -0.00000    0.02003    0.05929
 43 Ti    0.00000   -0.00016   -0.02387
 44 Ti   -0.00000    0.02969    0.01201
 45 O     0.02637   -0.01144   -0.00798
 46 O    -0.02637   -0.01144   -0.00798
 47 O    -0.00000    0.04224   -0.03826
 48 O     0.00000   -0.00109    2.34386
 49 Ti   -0.00000    0.00355   -3.82465
 50 Ti    0.00000   -0.00017    2.91959
 51 O    -2.48586   -0.00024   -0.91435
 52 O     2.48586   -0.00024   -0.91435
 53 O     0.00000   -0.00522    1.59940
 54 O     0.00000   -0.00086   -1.47948
 55 Ti   -0.00000    0.00372    2.00719
 56 Ti    0.00000   -0.01825   -1.57243
 57 O    -0.98122   -0.02139    0.24906
 58 O     0.98122   -0.02139    0.24906
 59 O     0.00000   -0.03753   -0.86384
 60 O     0.00000   -0.01292    0.01975
 61 Ti    0.00000   -0.02967   -0.01805
 62 Ti   -0.00000    0.02692    0.02310
 63 O     0.00468    0.00973    0.00592
 64 O    -0.00468    0.00973    0.00592
 65 O    -0.00000    0.06518    0.00940
 66 O     0.00000   -0.00588   -0.05632
 67 Ti    0.00000   -0.02343   -0.00496
 68 Ti    0.00000   -0.01861    0.00683
 69 O    -0.00606    0.01869    0.01183
 70 O     0.00606    0.01869    0.01183
 71 O     0.00000   -0.04345   -0.01319
 72 O    -0.00000    0.05142   -0.09666
 73 N     0.00000   -0.06544    0.21884
 74 O     0.00000   -0.03700   -0.04713
 75 N    -0.00000    0.03903    0.03341

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.467878   16.692821    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.029611   17.875877    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.462223   18.143579    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303907   -0.024923   17.997100    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253442   -0.024923   17.997100    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471846   19.295998    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.476433   20.013008    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.047234   21.544885    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.449001   21.116639    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507668   -0.037284   21.487257    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049682   -0.037284   21.487257    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455131   22.625772    ( 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    4.450727   16.698776    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.958434   17.888927    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.443691   18.144987    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302774    2.958445   17.994641    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254575    2.958445   17.994641    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.442822   19.316554    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.457046   20.014098    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.935447   21.533856    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.435302   21.150374    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508771    2.935567   21.481663    ( 0.0000,  0.0000,  0.0000)
  46 O      2.048578    2.935567   21.481663    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.430566   22.621723    ( 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    7.427507   16.693797    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.934167   17.895291    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.426491   18.148954    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303190    5.940267   17.999320    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254159    5.940267   17.999320    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.430568   19.304552    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441189   20.016159    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.917647   21.548364    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.413804   21.131147    ( 0.0000,  0.0000,  0.0000)
  69 O      4.510375    5.929134   21.477490    ( 0.0000,  0.0000,  0.0000)
  70 O      2.046975    5.929134   21.477490    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.417702   22.627039    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.038427   25.705010    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.221194   25.422771    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.261787   24.324586    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.057300   24.552341    ( 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  16:07:45  -3.28   +inf  -622.201618    3      1      
iter:   2  16:10:17  -3.89  -3.70  -622.201321    2      1      
iter:   3  16:12:49  -3.96  -3.74  -622.200211    2      1      
iter:   4  16:15:22  -4.48  -3.94  -622.200248    1      1      
iter:   5  16:17:54  -4.50  -4.00  -622.200125    2      1      
iter:   6  16:20:26  -4.62  -4.10  -622.200053    2      1      
iter:   7  16:22:57  -5.13  -4.17  -622.199996    2      1      
iter:   8  16:25:28  -4.97  -4.34  -622.199997    2      1      
iter:   9  16:28:00  -5.50  -4.50  -622.200017    1      1      
iter:  10  16:30:31  -5.92  -4.62  -622.200010    1      1      
iter:  11  16:33:01  -6.24  -4.81  -622.200008    2      1      
iter:  12  16:35:32  -6.42  -4.87  -622.200008    1      1      
iter:  13  16:38:03  -6.75  -4.96  -622.200004    2      1      
iter:  14  16:40:35  -6.94  -5.23  -622.200002    1      1      
iter:  15  16:43:07  -7.17  -5.26  -622.200003    1      1      
iter:  16  16:45:39  -7.41  -5.30  -622.200005    1      1      

Converged after 16 iterations.

Dipole moment: (-53.310214, -26.195281, 0.302439) |e|*Ang

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

Kinetic:       +665.835795
Potential:     -822.351891
External:        +0.000000
XC:            -497.912844
Entropy (-ST):   -0.005846
Local:          +32.231858
--------------------------
Free energy:   -622.202928
Extrapolated:  -622.200005

Fermi level: -5.99287

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.75252    0.22211
  0   298     -6.65592    0.22193
  0   299     -5.46593    0.00114
  0   300     -5.23270    0.00011

  1   297     -6.72928    0.44416
  1   298     -6.68146    0.44399
  1   299     -5.23782    0.00023
  1   300     -5.23565    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00003    2.34386
  1 Ti   -0.00000    0.00173   -3.82234
  2 Ti    0.00000   -0.00041    2.91933
  3 O    -2.48611    0.00018   -0.91428
  4 O     2.48611    0.00018   -0.91428
  5 O     0.00000   -0.00410    1.59707
  6 O     0.00000   -0.00092   -1.47752
  7 Ti    0.00000   -0.01592    2.00389
  8 Ti    0.00000   -0.00127   -1.56304
  9 O    -0.97990   -0.01810    0.25353
 10 O     0.97990   -0.01810    0.25353
 11 O     0.00000   -0.03814   -0.85383
 12 O     0.00000   -0.00360   -0.01189
 13 Ti    0.00000   -0.00112    0.01300
 14 Ti    0.00000   -0.02220   -0.00034
 15 O    -0.00551    0.01184    0.00127
 16 O     0.00551    0.01184    0.00127
 17 O     0.00000   -0.00613   -0.00806
 18 O     0.00000   -0.02018    0.00963
 19 Ti    0.00000   -0.00443    0.00612
 20 Ti    0.00000   -0.00876   -0.00434
 21 O     0.00723   -0.00466   -0.01037
 22 O    -0.00723   -0.00466   -0.01037
 23 O     0.00000   -0.01932   -0.01919
 24 O     0.00000   -0.00055    2.34483
 25 Ti    0.00000   -0.00353   -3.82434
 26 Ti    0.00000   -0.00006    2.92008
 27 O    -2.48583   -0.00006   -0.91420
 28 O     2.48583   -0.00006   -0.91420
 29 O     0.00000   -0.00454    1.61032
 30 O     0.00000   -0.00507   -1.47905
 31 Ti   -0.00000    0.00407    1.99752
 32 Ti   -0.00000    0.00190   -1.56499
 33 O    -0.98010   -0.01058    0.25350
 34 O     0.98010   -0.01058    0.25350
 35 O     0.00000   -0.03571   -0.86018
 36 O     0.00000   -0.00696   -0.00921
 37 Ti    0.00000   -0.02341   -0.00819
 38 Ti    0.00000   -0.00143    0.01229
 39 O    -0.00175    0.00119    0.00978
 40 O     0.00175    0.00119    0.00978
 41 O    -0.00000    0.01692    0.01353
 42 O    -0.00000    0.00945    0.00702
 43 Ti    0.00000   -0.00536   -0.02041
 44 Ti   -0.00000    0.00141    0.00649
 45 O    -0.00201    0.00249   -0.00698
 46 O     0.00201    0.00249   -0.00698
 47 O     0.00000   -0.00096    0.00126
 48 O     0.00000   -0.00138    2.34406
 49 Ti   -0.00000    0.00395   -3.82458
 50 Ti    0.00000   -0.00002    2.92039
 51 O    -2.48570   -0.00037   -0.91415
 52 O     2.48570   -0.00037   -0.91415
 53 O     0.00000   -0.00569    1.60002
 54 O     0.00000   -0.00147   -1.48032
 55 Ti   -0.00000    0.00806    2.00867
 56 Ti    0.00000   -0.01532   -1.56994
 57 O    -0.98212   -0.02263    0.24997
 58 O     0.98212   -0.02263    0.24997
 59 O     0.00000   -0.03667   -0.86887
 60 O     0.00000   -0.00874    0.01827
 61 Ti   -0.00000    0.00460   -0.00695
 62 Ti    0.00000   -0.00974    0.00286
 63 O     0.00404    0.00327    0.00640
 64 O    -0.00404    0.00327    0.00640
 65 O    -0.00000    0.05751   -0.00293
 66 O    -0.00000    0.00908   -0.00801
 67 Ti    0.00000   -0.00684   -0.01940
 68 Ti   -0.00000    0.01150   -0.00445
 69 O    -0.00886    0.00302    0.00858
 70 O     0.00886    0.00302    0.00858
 71 O     0.00000   -0.01054   -0.02954
 72 O    -0.00000    0.09131   -0.09184
 73 N     0.00000   -0.04205    0.10508
 74 O     0.00000   -0.02692   -0.03668
 75 N     0.00000   -0.08011    0.11014

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.465677   16.688551    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.028910   17.878166    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453194   18.144532    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303673   -0.023693   17.997119    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253676   -0.023693   17.997119    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.469106   19.294214    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.472698   20.015656    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.047464   21.541845    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.447988   21.115966    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506117   -0.037550   21.485205    ( 0.0000,  0.0000,  0.0000)
  22 O      2.051232   -0.037550   21.485205    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.453743   22.624283    ( 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    4.449892   16.697859    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.959785   17.887736    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.445419   18.145601    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302099    2.958694   17.995275    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255251    2.958694   17.995275    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.445610   19.317947    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.459646   20.021087    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.935195   21.530560    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.439085   21.152000    ( 0.0000,  0.0000,  0.0000)
  45 O      4.512060    2.934014   21.480315    ( 0.0000,  0.0000,  0.0000)
  46 O      2.045289    2.934014   21.480315    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.435847   22.616553    ( 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    7.425919   16.696162    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.930467   17.893049    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.430113   18.151621    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303782    5.941621   17.999976    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253568    5.941621   17.999976    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.439213   19.305282    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.440674   20.008916    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.914360   21.547406    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.411549   21.131675    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509648    5.931672   21.478604    ( 0.0000,  0.0000,  0.0000)
  70 O      2.047701    5.931672   21.478604    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.412180   22.625156    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.037366   25.689314    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.227954   25.440690    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.259534   24.312492    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.056557   24.553403    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:13:03  -2.21   +inf  -622.200237    4      1      
iter:   2  17:15:35  -2.83  -3.26  -622.201381    2      1      
iter:   3  17:18:07  -2.96  -3.28  -622.196580    3      1      
iter:   4  17:20:39  -3.20  -3.44  -622.196042    2      1      
iter:   5  17:23:11  -3.48  -3.54  -622.195901    2      1      
iter:   6  17:25:42  -4.00  -3.61  -622.196008    2      1      
iter:   7  17:28:13  -4.11  -3.64  -622.195361    2      1      
iter:   8  17:30:44  -3.84  -3.96  -622.195386    2      1      
iter:   9  17:33:15  -4.39  -4.07  -622.195358    2      1      
iter:  10  17:35:46  -4.86  -4.11  -622.195296    2      1      
iter:  11  17:38:17  -5.30  -4.39  -622.195312    2      1      
iter:  12  17:40:48  -5.15  -4.45  -622.195311    1      1      
iter:  13  17:43:19  -5.72  -4.53  -622.195294    2      1      
iter:  14  17:45:50  -6.12  -4.76  -622.195295    2      1      
iter:  15  17:48:21  -6.12  -4.81  -622.195303    1      1      
iter:  16  17:50:52  -6.41  -4.96  -622.195302    1      1      
iter:  17  17:53:24  -6.72  -5.01  -622.195301    1      1      
iter:  18  17:55:55  -6.81  -5.06  -622.195299    1      1      
iter:  19  17:58:23  -6.81  -5.28  -622.195298    2      1      
iter:  20  18:00:51  -7.48  -5.47  -622.195299    1      1      

Converged after 20 iterations.

Dipole moment: (-53.308970, -26.396066, 0.308177) |e|*Ang

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

Kinetic:       +665.922288
Potential:     -822.496789
External:        +0.000000
XC:            -497.845808
Entropy (-ST):   -0.005909
Local:          +32.227965
--------------------------
Free energy:   -622.198254
Extrapolated:  -622.195299

Fermi level: -5.98834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.74712    0.22211
  0   298     -6.65064    0.22193
  0   299     -5.46056    0.00113
  0   300     -5.23530    0.00012

  1   297     -6.72402    0.44416
  1   298     -6.67618    0.44399
  1   299     -5.23286    0.00023
  1   300     -5.23028    0.00023



Forces in eV/Ang:
  0 O    -0.00000    0.00005    2.34247
  1 Ti   -0.00000    0.00572   -3.82092
  2 Ti    0.00000   -0.00063    2.91946
  3 O    -2.48614    0.00015   -0.91480
  4 O     2.48614    0.00015   -0.91480
  5 O     0.00000   -0.00396    1.58683
  6 O    -0.00000    0.00132   -1.47783
  7 Ti    0.00000   -0.02504    2.00511
  8 Ti    0.00000   -0.00672   -1.55630
  9 O    -0.97904   -0.02564    0.25092
 10 O     0.97904   -0.02564    0.25092
 11 O     0.00000   -0.04037   -0.84413
 12 O    -0.00000    0.04976    0.06626
 13 Ti    0.00000   -0.02052   -0.01673
 14 Ti   -0.00000    0.17804   -0.03357
 15 O    -0.01332    0.01918   -0.00381
 16 O     0.01332    0.01918   -0.00381
 17 O    -0.00000    0.03989    0.00223
 18 O    -0.00000    0.03356   -0.04669
 19 Ti    0.00000   -0.01490    0.09054
 20 Ti   -0.00000    0.00077   -0.00811
 21 O     0.06258   -0.00601    0.00747
 22 O    -0.06258   -0.00601    0.00747
 23 O     0.00000   -0.03542   -0.03239
 24 O    -0.00000    0.00021    2.34460
 25 Ti    0.00000   -0.00799   -3.82336
 26 Ti    0.00000   -0.00026    2.91962
 27 O    -2.48590    0.00031   -0.91476
 28 O     2.48590    0.00031   -0.91476
 29 O     0.00000   -0.00381    1.61354
 30 O     0.00000   -0.00559   -1.47831
 31 Ti    0.00000   -0.00010    1.99708
 32 Ti    0.00000   -0.00260   -1.59798
 33 O    -0.97807   -0.00335    0.25264
 34 O     0.97807   -0.00335    0.25264
 35 O     0.00000   -0.03335   -0.84365
 36 O    -0.00000    0.00195   -0.00897
 37 Ti    0.00000   -0.11487   -0.00035
 38 Ti    0.00000   -0.05377    0.02159
 39 O     0.01264    0.00492    0.02307
 40 O    -0.01264    0.00492    0.02307
 41 O     0.00000   -0.00930    0.00667
 42 O     0.00000   -0.05235   -0.18474
 43 Ti    0.00000   -0.01838    0.00642
 44 Ti    0.00000   -0.08977   -0.01045
 45 O    -0.09137    0.03779   -0.00314
 46 O     0.09137    0.03779   -0.00314
 47 O     0.00000   -0.12326    0.12094
 48 O     0.00000   -0.00228    2.34369
 49 Ti   -0.00000    0.00450   -3.82686
 50 Ti   -0.00000    0.00044    2.92098
 51 O    -2.48536   -0.00072   -0.91451
 52 O     2.48536   -0.00072   -0.91451
 53 O     0.00000   -0.00724    1.60325
 54 O     0.00000   -0.00325   -1.48309
 55 Ti   -0.00000    0.02126    2.01247
 56 Ti    0.00000   -0.00597   -1.56487
 57 O    -0.98501   -0.02513    0.25244
 58 O     0.98501   -0.02513    0.25244
 59 O     0.00000   -0.03373   -0.88586
 60 O    -0.00000    0.01253    0.00361
 61 Ti   -0.00000    0.10249    0.03177
 62 Ti    0.00000   -0.12951   -0.07135
 63 O    -0.00100   -0.01863    0.00700
 64 O     0.00100   -0.01863    0.00700
 65 O     0.00000   -0.04044   -0.05901
 66 O    -0.00000    0.03609    0.13683
 67 Ti   -0.00000    0.04777   -0.06071
 68 Ti   -0.00000    0.10239   -0.03492
 69 O    -0.01128   -0.04580   -0.00366
 70 O     0.01128   -0.04580   -0.00366
 71 O    -0.00000    0.13247   -0.05767
 72 O    -0.00000    0.11217    0.07240
 73 N    -0.00000    0.01438   -0.13498
 74 O     0.00000   -0.22585    0.04738
 75 N    -0.00000    0.06763    0.11922

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.466452   16.689693    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.029183   17.877700    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.456049   18.144061    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303566   -0.023629   17.997060    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253783   -0.023629   17.997060    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.469823   19.294412    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.473484   20.014860    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.047603   21.543086    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.448112   21.115925    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506925   -0.037573   21.485489    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050424   -0.037573   21.485489    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.453543   22.624113    ( 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    4.450024   16.697867    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.958493   17.887866    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.444702   18.145729    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302303    2.958726   17.995423    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255046    2.958726   17.995423    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.445199   19.317849    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.458835   20.018404    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.935021   21.530980    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.437757   21.151718    ( 0.0000,  0.0000,  0.0000)
  45 O      4.510765    2.934568   21.480411    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046584    2.934568   21.480411    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.434001   22.618346    ( 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    7.426231   16.695913    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.931932   17.893626    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.428416   18.150574    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303704    5.941289   17.999961    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253646    5.941289   17.999961    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437817   19.304576    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441115   20.011098    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915206   21.546882    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.412848   21.131232    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509623    5.930933   21.478406    ( 0.0000,  0.0000,  0.0000)
  70 O      2.047726    5.930933   21.478406    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.414154   22.624775    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.038894   25.691437    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.227140   25.437006    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.257464   24.313830    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.057716   24.553909    ( 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  18:34:06  -3.27   +inf  -622.201997    3      1      
iter:   2  18:36:38  -3.99  -3.61  -622.201480    2      1      
iter:   3  18:39:09  -4.04  -3.65  -622.199914    3      1      
iter:   4  18:41:42  -4.71  -3.87  -622.199989    2      1      
iter:   5  18:44:14  -4.59  -3.91  -622.199610    2      1      
iter:   6  18:46:45  -4.44  -4.06  -622.199506    2      1      
iter:   7  18:49:16  -5.07  -4.16  -622.199481    2      1      
iter:   8  18:51:47  -5.11  -4.31  -622.199470    2      1      
iter:   9  18:54:18  -5.57  -4.37  -622.199440    2      1      
iter:  10  18:56:47  -5.88  -4.49  -622.199444    2      1      
iter:  11  18:59:19  -6.18  -4.67  -622.199442    2      1      
iter:  12  19:01:50  -6.54  -4.69  -622.199444    2      1      
iter:  13  19:04:21  -6.71  -4.80  -622.199446    2      1      
iter:  14  19:06:53  -6.61  -5.07  -622.199447    2      1      
iter:  15  19:09:24  -7.02  -5.08  -622.199447    2      1      
iter:  16  19:11:56  -7.21  -5.24  -622.199447    2      1      
iter:  17  19:14:28  -7.51  -5.41  -622.199447    2      1      

Converged after 17 iterations.

Dipole moment: (-53.309214, -26.370512, 0.304575) |e|*Ang

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

Kinetic:       +666.341277
Potential:     -822.799311
External:        +0.000000
XC:            -497.968387
Entropy (-ST):   -0.005897
Local:          +32.229923
--------------------------
Free energy:   -622.202395
Extrapolated:  -622.199447

Fermi level: -5.99111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.75048    0.22211
  0   298     -6.65394    0.22193
  0   299     -5.46385    0.00113
  0   300     -5.23559    0.00012

  1   297     -6.72731    0.44416
  1   298     -6.67949    0.44399
  1   299     -5.23599    0.00023
  1   300     -5.23357    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00015    2.34292
  1 Ti   -0.00000    0.00488   -3.82137
  2 Ti    0.00000   -0.00048    2.91969
  3 O    -2.48612    0.00012   -0.91432
  4 O     2.48612    0.00012   -0.91432
  5 O     0.00000   -0.00422    1.59016
  6 O    -0.00000    0.00013   -1.47770
  7 Ti    0.00000   -0.02162    2.00433
  8 Ti    0.00000   -0.00345   -1.56036
  9 O    -0.97960   -0.02406    0.25235
 10 O     0.97960   -0.02406    0.25235
 11 O     0.00000   -0.03882   -0.84747
 12 O    -0.00000    0.03514    0.04025
 13 Ti    0.00000   -0.01657   -0.00763
 14 Ti   -0.00000    0.10686   -0.02022
 15 O    -0.00656    0.01312   -0.00381
 16 O     0.00656    0.01312   -0.00381
 17 O    -0.00000    0.03057    0.00670
 18 O    -0.00000    0.03128   -0.03298
 19 Ti    0.00000   -0.00896    0.04666
 20 Ti   -0.00000    0.00161   -0.00591
 21 O     0.03409   -0.00409    0.00294
 22 O    -0.03409   -0.00409    0.00294
 23 O     0.00000   -0.01168   -0.01586
 24 O    -0.00000    0.00006    2.34458
 25 Ti    0.00000   -0.00620   -3.82307
 26 Ti    0.00000   -0.00022    2.92013
 27 O    -2.48596    0.00014   -0.91430
 28 O     2.48596    0.00014   -0.91430
 29 O     0.00000   -0.00396    1.61137
 30 O     0.00000   -0.00522   -1.47870
 31 Ti   -0.00000    0.00230    1.99776
 32 Ti    0.00000   -0.00190   -1.58413
 33 O    -0.97832   -0.00650    0.25241
 34 O     0.97832   -0.00650    0.25241
 35 O     0.00000   -0.03377   -0.84935
 36 O    -0.00000    0.00150   -0.00186
 37 Ti    0.00000   -0.06751   -0.00196
 38 Ti    0.00000   -0.04005    0.00701
 39 O     0.00885    0.00464    0.01817
 40 O    -0.00885    0.00464    0.01817
 41 O     0.00000   -0.00565    0.00501
 42 O     0.00000   -0.03215   -0.11011
 43 Ti    0.00000   -0.01503    0.00925
 44 Ti    0.00000   -0.05329   -0.01540
 45 O    -0.05618    0.02150   -0.00032
 46 O     0.05618    0.02150   -0.00032
 47 O     0.00000   -0.08937    0.07186
 48 O     0.00000   -0.00191    2.34392
 49 Ti   -0.00000    0.00353   -3.82584
 50 Ti   -0.00000    0.00025    2.92104
 51 O    -2.48550   -0.00051   -0.91409
 52 O     2.48550   -0.00051   -0.91409
 53 O     0.00000   -0.00665    1.60363
 54 O     0.00000   -0.00240   -1.48209
 55 Ti   -0.00000    0.01542    2.01130
 56 Ti    0.00000   -0.00976   -1.56798
 57 O    -0.98409   -0.02279    0.25169
 58 O     0.98409   -0.02279    0.25169
 59 O     0.00000   -0.03490   -0.87910
 60 O    -0.00000    0.01002   -0.00101
 61 Ti   -0.00000    0.05546    0.02261
 62 Ti    0.00000   -0.08054   -0.04533
 63 O    -0.00230   -0.01126    0.00628
 64 O     0.00230   -0.01126    0.00628
 65 O     0.00000   -0.01395   -0.04352
 66 O    -0.00000    0.01982    0.09575
 67 Ti   -0.00000    0.02853   -0.03885
 68 Ti   -0.00000    0.06152   -0.02251
 69 O    -0.00303   -0.02829   -0.00114
 70 O     0.00303   -0.02829   -0.00114
 71 O    -0.00000    0.06686   -0.03379
 72 O    -0.00000    0.01567    0.06238
 73 N    -0.00000    0.06006   -0.07371
 74 O    -0.00000    0.01473   -0.00489
 75 N     0.00000   -0.13768    0.13265

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.467586   16.690863    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.029626   17.877382    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.459524   18.143311    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303311   -0.023092   17.996874    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254038   -0.023092   17.996874    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.470663   19.294379    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.474345   20.013795    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.047979   21.544603    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.448124   21.115575    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508082   -0.037690   21.485428    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049267   -0.037690   21.485428    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.452942   22.623406    ( 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    4.450100   16.697697    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.956258   17.887760    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.443545   18.146005    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302569    2.958922   17.995998    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254781    2.958922   17.995998    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.445128   19.318034    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.457834   20.014733    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.934481   21.531011    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.436094   21.151422    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508980    2.935224   21.480212    ( 0.0000,  0.0000,  0.0000)
  46 O      2.048370    2.935224   21.480212    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.431375   22.620540    ( 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    7.426496   16.695972    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.933789   17.894269    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425873   18.149046    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303672    5.940997   18.000151    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253678    5.940997   18.000151    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437485   19.303053    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441836   20.013799    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915999   21.545426    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.414921   21.130391    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509457    5.930128   21.478286    ( 0.0000,  0.0000,  0.0000)
  70 O      2.047892    5.930128   21.478286    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.416510   22.623470    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.040547   25.691478    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.228702   25.434328    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.255154   24.311739    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.057575   24.555329    ( 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  20:13:15  -3.10   +inf  -622.205147    3      1      
iter:   2  20:15:47  -3.85  -3.51  -622.204308    2      1      
iter:   3  20:18:19  -3.89  -3.54  -622.201800    3      1      
iter:   4  20:20:52  -4.68  -3.78  -622.201908    2      1      
iter:   5  20:23:25  -4.44  -3.82  -622.201449    2      1      
iter:   6  20:25:57  -4.30  -3.98  -622.201377    2      1      
iter:   7  20:28:29  -5.02  -4.03  -622.201327    2      1      
iter:   8  20:31:01  -5.03  -4.18  -622.201294    2      1      
iter:   9  20:33:32  -5.30  -4.32  -622.201273    2      1      
iter:  10  20:36:03  -5.79  -4.40  -622.201268    2      1      
iter:  11  20:38:35  -5.88  -4.59  -622.201271    2      1      
iter:  12  20:41:05  -6.48  -4.60  -622.201271    1      1      
iter:  13  20:43:37  -6.41  -4.75  -622.201272    2      1      
iter:  14  20:46:08  -6.68  -5.03  -622.201272    2      1      
iter:  15  20:48:40  -7.27  -5.12  -622.201273    1      1      
iter:  16  20:51:11  -7.24  -5.23  -622.201273    1      1      
iter:  17  20:53:43  -7.51  -5.38  -622.201273    1      1      

Converged after 17 iterations.

Dipole moment: (-53.309349, -26.383900, 0.300792) |e|*Ang

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

Kinetic:       +666.801468
Potential:     -823.138721
External:        +0.000000
XC:            -498.091956
Entropy (-ST):   -0.005874
Local:          +32.230874
--------------------------
Free energy:   -622.204210
Extrapolated:  -622.201273

Fermi level: -5.99431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.75401    0.22211
  0   298     -6.65744    0.22193
  0   299     -5.46751    0.00114
  0   300     -5.23514    0.00011

  1   297     -6.73082    0.44416
  1   298     -6.68297    0.44399
  1   299     -5.23948    0.00023
  1   300     -5.23723    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00050    2.34325
  1 Ti   -0.00000    0.00418   -3.82322
  2 Ti    0.00000   -0.00020    2.91873
  3 O    -2.48611    0.00004   -0.91438
  4 O     2.48611    0.00004   -0.91438
  5 O     0.00000   -0.00464    1.59382
  6 O     0.00000   -0.00170   -1.47704
  7 Ti    0.00000   -0.01645    2.00267
  8 Ti   -0.00000    0.00137   -1.56591
  9 O    -0.98024   -0.02266    0.25448
 10 O     0.98024   -0.02266    0.25448
 11 O     0.00000   -0.03671   -0.85217
 12 O    -0.00000    0.01563    0.00682
 13 Ti    0.00000   -0.01383    0.00292
 14 Ti   -0.00000    0.01520   -0.00209
 15 O     0.00223    0.00292   -0.00421
 16 O    -0.00223    0.00292   -0.00421
 17 O    -0.00000    0.01638    0.01414
 18 O    -0.00000    0.02752   -0.01321
 19 Ti   -0.00000    0.00102   -0.01802
 20 Ti   -0.00000    0.00688   -0.00258
 21 O    -0.00883   -0.00013   -0.00054
 22 O     0.00883   -0.00013   -0.00054
 23 O    -0.00000    0.02397    0.01209
 24 O     0.00000   -0.00006    2.34430
 25 Ti    0.00000   -0.00382   -3.82356
 26 Ti    0.00000   -0.00024    2.91960
 27 O    -2.48607   -0.00009   -0.91441
 28 O     2.48607   -0.00009   -0.91441
 29 O     0.00000   -0.00408    1.60807
 30 O     0.00000   -0.00451   -1.47891
 31 Ti   -0.00000    0.00559    1.99830
 32 Ti    0.00000   -0.00173   -1.56554
 33 O    -0.97815   -0.01054    0.25165
 34 O     0.97815   -0.01054    0.25165
 35 O     0.00000   -0.03384   -0.85607
 36 O    -0.00000    0.00338    0.01233
 37 Ti   -0.00000    0.00359   -0.00177
 38 Ti    0.00000   -0.02205   -0.01878
 39 O     0.00614    0.00677    0.00923
 40 O    -0.00614    0.00677    0.00923
 41 O     0.00000   -0.00426   -0.00548
 42 O     0.00000   -0.00623    0.00164
 43 Ti    0.00000   -0.00588    0.01725
 44 Ti    0.00000   -0.00149   -0.02047
 45 O    -0.00279   -0.00655    0.00426
 46 O     0.00279   -0.00655    0.00426
 47 O     0.00000   -0.03357   -0.00794
 48 O     0.00000   -0.00143    2.34407
 49 Ti   -0.00000    0.00183   -3.82579
 50 Ti    0.00000   -0.00002    2.91974
 51 O    -2.48570   -0.00021   -0.91425
 52 O     2.48570   -0.00021   -0.91425
 53 O     0.00000   -0.00589    1.60500
 54 O     0.00000   -0.00120   -1.48021
 55 Ti   -0.00000    0.00685    2.00908
 56 Ti    0.00000   -0.01472   -1.57235
 57 O    -0.98274   -0.01908    0.25086
 58 O     0.98274   -0.01908    0.25086
 59 O     0.00000   -0.03628   -0.86985
 60 O    -0.00000    0.00841   -0.01420
 61 Ti    0.00000   -0.01131    0.01159
 62 Ti    0.00000   -0.01056   -0.00929
 63 O    -0.00508   -0.00219    0.00422
 64 O     0.00508   -0.00219    0.00422
 65 O    -0.00000    0.00717   -0.01764
 66 O     0.00000   -0.00900    0.02359
 67 Ti   -0.00000    0.00066   -0.00358
 68 Ti   -0.00000    0.00133   -0.00648
 69 O     0.00975   -0.00213   -0.00086
 70 O    -0.00975   -0.00213   -0.00086
 71 O     0.00000   -0.01376    0.00781
 72 O     0.00000   -0.00125    0.07456
 73 N     0.00000   -0.13284    0.07060
 74 O    -0.00000    0.13524   -0.04957
 75 N     0.00000   -0.07861    0.01857

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   O           
          O         Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.469080   16.691451    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.030368   17.877661    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.462716   18.142243    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302798   -0.021593   17.996441    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254551   -0.021593   17.996441    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471374   19.293809    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.474950   20.012627    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.048746   21.545842    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.447900   21.114586    ( 0.0000,  0.0000,  0.0000)
  21 O      4.509417   -0.037981   21.484498    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047932   -0.037981   21.484498    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.451718   22.621761    ( 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    4.450016   16.697249    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.952860   17.887094    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.441785   18.146376    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302904    2.959514   17.997401    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254446    2.959514   17.997401    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.445979   19.318752    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.456889   20.010757    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.933313   21.530072    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.434533   21.151219    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506991    2.935662   21.479356    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050358    2.935662   21.479356    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.428195   22.622301    ( 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    7.426524   16.696698    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.935542   17.894766    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.422534   18.147106    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303754    5.940965   18.000791    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253596    5.940965   18.000791    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.440153   19.300243    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442771   20.016145    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.916152   21.542353    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.417823   21.128921    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509051    5.929649   21.478409    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048298    5.929649   21.478409    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.418562   22.620550    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.043642   25.686394    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.231007   25.437319    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.250792   24.301857    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.058682   24.556742    ( 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  21:13:27  -2.82   +inf  -622.201399    3      1      
iter:   2  21:15:59  -3.52  -3.46  -622.200914    2      1      
iter:   3  21:18:31  -3.79  -3.50  -622.199054    3      1      
iter:   4  21:21:03  -4.05  -3.64  -622.198557    2      1      
iter:   5  21:23:36  -4.23  -3.76  -622.198210    2      1      
iter:   6  21:26:08  -4.16  -3.90  -622.198245    3      1      
iter:   7  21:28:40  -4.70  -3.99  -622.198143    2      1      
iter:   8  21:31:10  -5.03  -4.20  -622.198143    2      1      
iter:   9  21:33:42  -5.36  -4.27  -622.198122    2      1      
iter:  10  21:36:13  -5.51  -4.36  -622.198135    2      1      
iter:  11  21:38:45  -5.79  -4.51  -622.198114    2      1      
iter:  12  21:41:15  -6.10  -4.59  -622.198117    2      1      
iter:  13  21:43:47  -6.08  -4.55  -622.198113    2      1      
iter:  14  21:46:19  -6.51  -4.62  -622.198117    2      1      
iter:  15  21:48:51  -6.53  -4.71  -622.198122    2      1      
iter:  16  21:51:23  -6.83  -4.92  -622.198123    1      1      
iter:  17  21:53:55  -6.99  -4.98  -622.198114    2      1      
iter:  18  21:56:28  -7.24  -5.27  -622.198116    2      1      
iter:  19  21:59:00  -7.55  -5.48  -622.198117    1      1      

Converged after 19 iterations.

Dipole moment: (-53.309164, -26.490472, 0.297777) |e|*Ang

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

Kinetic:       +667.575768
Potential:     -823.736293
External:        +0.000000
XC:            -498.266256
Entropy (-ST):   -0.005874
Local:          +32.231602
--------------------------
Free energy:   -622.201054
Extrapolated:  -622.198117

Fermi level: -5.99637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.75679    0.22211
  0   298     -6.66022    0.22193
  0   299     -5.47045    0.00115
  0   300     -5.23299    0.00011

  1   297     -6.73360    0.44417
  1   298     -6.68572    0.44399
  1   299     -5.24219    0.00024
  1   300     -5.24017    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00103    2.34376
  1 Ti   -0.00000    0.00425   -3.82460
  2 Ti   -0.00000    0.00017    2.91822
  3 O    -2.48616   -0.00009   -0.91405
  4 O     2.48616   -0.00009   -0.91405
  5 O     0.00000   -0.00517    1.59640
  6 O     0.00000   -0.00385   -1.47612
  7 Ti    0.00000   -0.01029    1.99957
  8 Ti   -0.00000    0.00746   -1.57217
  9 O    -0.98067   -0.02254    0.25682
 10 O     0.98067   -0.02254    0.25682
 11 O     0.00000   -0.03271   -0.85760
 12 O     0.00000   -0.00142   -0.02385
 13 Ti    0.00000   -0.01390    0.00694
 14 Ti    0.00000   -0.07757    0.01803
 15 O     0.01537   -0.01209   -0.00729
 16 O    -0.01537   -0.01209   -0.00729
 17 O    -0.00000    0.00604    0.02235
 18 O    -0.00000    0.02992    0.00142
 19 Ti   -0.00000    0.01115   -0.09207
 20 Ti   -0.00000    0.02471    0.00594
 21 O    -0.05795    0.00298   -0.00147
 22 O     0.05795    0.00298   -0.00147
 23 O    -0.00000    0.07102    0.05137
 24 O     0.00000   -0.00001    2.34422
 25 Ti    0.00000   -0.00143   -3.82298
 26 Ti    0.00000   -0.00033    2.91959
 27 O    -2.48629   -0.00033   -0.91416
 28 O     2.48629   -0.00033   -0.91416
 29 O     0.00000   -0.00408    1.60381
 30 O     0.00000   -0.00348   -1.47900
 31 Ti   -0.00000    0.00904    1.99754
 32 Ti    0.00000   -0.00268   -1.54483
 33 O    -0.97693   -0.01430    0.24976
 34 O     0.97693   -0.01430    0.24976
 35 O     0.00000   -0.03334   -0.86211
 36 O    -0.00000    0.00966    0.02985
 37 Ti   -0.00000    0.08608    0.00003
 38 Ti    0.00000   -0.00254   -0.05173
 39 O     0.00419    0.01025   -0.00349
 40 O    -0.00419    0.01025   -0.00349
 41 O     0.00000   -0.00974   -0.02768
 42 O    -0.00000    0.01069    0.10510
 43 Ti   -0.00000    0.00682    0.03730
 44 Ti   -0.00000    0.05071   -0.02907
 45 O     0.05262   -0.03613    0.00849
 46 O    -0.05262   -0.03613    0.00849
 47 O    -0.00000    0.03871   -0.09599
 48 O     0.00000   -0.00094    2.34458
 49 Ti    0.00000   -0.00065   -3.82527
 50 Ti    0.00000   -0.00029    2.91878
 51 O    -2.48594    0.00018   -0.91400
 52 O     2.48594    0.00018   -0.91400
 53 O     0.00000   -0.00519    1.60764
 54 O    -0.00000    0.00007   -1.47788
 55 Ti    0.00000   -0.00299    2.00521
 56 Ti    0.00000   -0.01979   -1.57650
 57 O    -0.98113   -0.01427    0.25014
 58 O     0.98113   -0.01427    0.25014
 59 O     0.00000   -0.03809   -0.85902
 60 O    -0.00000    0.01066   -0.04108
 61 Ti    0.00000   -0.08601    0.00304
 62 Ti   -0.00000    0.07202    0.02365
 63 O    -0.01001    0.00751   -0.00043
 64 O     0.01001    0.00751   -0.00043
 65 O     0.00000   -0.01767    0.01962
 66 O     0.00000   -0.04643   -0.05576
 67 Ti    0.00000   -0.02369    0.04181
 68 Ti    0.00000   -0.07000    0.00984
 69 O     0.02705    0.02428   -0.00597
 70 O    -0.02705    0.02428   -0.00597
 71 O     0.00000   -0.09015    0.06722
 72 O     0.00000   -0.21128    0.14692
 73 N    -0.00000    0.09327    0.01611
 74 O    -0.00000    0.31504   -0.04414
 75 N     0.00000   -0.24499   -0.00550

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   O           
          O         Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.470264   16.691353    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.031139   17.878104    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.464029   18.141533    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302500   -0.020271   17.995929    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254850   -0.020271   17.995929    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471850   19.293336    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.475531   20.011771    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.049348   21.545604    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.447979   21.113683    ( 0.0000,  0.0000,  0.0000)
  21 O      4.509812   -0.038227   21.483446    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047537   -0.038227   21.483446    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.451317   22.620756    ( 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    4.450030   16.697111    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.950941   17.886402    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.440350   18.146121    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303211    2.960221   17.998648    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254138    2.960221   17.998648    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.446846   19.319105    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.456325   20.008866    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.932334   21.529382    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.434020   21.150879    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506087    2.935486   21.478510    ( 0.0000,  0.0000,  0.0000)
  46 O      2.051262    2.935486   21.478510    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.426376   22.622254    ( 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    7.426556   16.696995    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.935833   17.895069    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420720   18.145795    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303758    5.941152   18.001394    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253591    5.941152   18.001394    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.442803   19.298028    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443008   20.016845    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915736   21.539980    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.419425   21.127696    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508942    5.929737   21.478467    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048407    5.929737   21.478467    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.419066   22.618583    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.043535   25.681986    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.236275   25.440387    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.249065   24.291170    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.057803   24.557288    ( 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  22:40:19  -3.04   +inf  -622.195507    2      1      
iter:   2  22:42:51  -3.70  -3.68  -622.195456    1      1      
iter:   3  22:45:23  -3.84  -3.73  -622.194852    2      1      
iter:   4  22:47:56  -4.30  -3.89  -622.194860    2      1      
iter:   5  22:50:28  -4.41  -3.97  -622.194778    2      1      
iter:   6  22:52:59  -4.44  -4.13  -622.194771    2      1      
iter:   7  22:55:30  -4.95  -4.23  -622.194759    2      1      
iter:   8  22:58:02  -5.23  -4.36  -622.194759    2      1      
iter:   9  23:00:33  -5.40  -4.53  -622.194775    1      1      
iter:  10  23:03:04  -5.75  -4.56  -622.194769    1      1      
iter:  11  23:05:36  -6.20  -4.79  -622.194762    1      1      
iter:  12  23:08:07  -6.29  -4.90  -622.194761    1      1      
iter:  13  23:10:39  -6.84  -5.10  -622.194763    1      1      
iter:  14  23:13:09  -7.04  -5.19  -622.194763    1      1      
iter:  15  23:15:40  -7.20  -5.15  -622.194763    1      1      
iter:  16  23:18:09  -7.37  -5.14  -622.194764    1      1      
iter:  17  23:20:37  -7.52  -5.13  -622.194762    1      1      

Converged after 17 iterations.

Dipole moment: (-53.308985, -26.588540, 0.292630) |e|*Ang

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

Kinetic:       +667.624182
Potential:     -823.791208
External:        +0.000000
XC:            -498.254368
Entropy (-ST):   -0.005853
Local:          +32.229557
--------------------------
Free energy:   -622.197689
Extrapolated:  -622.194762

Fermi level: -6.00127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.76147    0.22211
  0   298     -6.66499    0.22193
  0   299     -5.47548    0.00115
  0   300     -5.23489    0.00010

  1   297     -6.73837    0.44416
  1   298     -6.69044    0.44399
  1   299     -5.24711    0.00024
  1   300     -5.24520    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00124    2.34378
  1 Ti   -0.00000    0.00452   -3.82566
  2 Ti   -0.00000    0.00035    2.91702
  3 O    -2.48640   -0.00019   -0.91414
  4 O     2.48640   -0.00019   -0.91414
  5 O     0.00000   -0.00522    1.59657
  6 O     0.00000   -0.00478   -1.47499
  7 Ti    0.00000   -0.00655    1.99696
  8 Ti   -0.00000    0.01015   -1.57347
  9 O    -0.97987   -0.02265    0.25739
 10 O     0.97987   -0.02265    0.25739
 11 O     0.00000   -0.02883   -0.85993
 12 O     0.00000   -0.01124   -0.03677
 13 Ti    0.00000   -0.01259    0.00361
 14 Ti    0.00000   -0.12129    0.02905
 15 O     0.02266   -0.02014   -0.00978
 16 O    -0.02266   -0.02014   -0.00978
 17 O    -0.00000    0.00129    0.02279
 18 O    -0.00000    0.02340    0.01064
 19 Ti   -0.00000    0.01165   -0.11428
 20 Ti   -0.00000    0.03465    0.01154
 21 O    -0.07294    0.00316    0.00055
 22 O     0.07294    0.00316    0.00055
 23 O    -0.00000    0.08106    0.06766
 24 O    -0.00000    0.00008    2.34407
 25 Ti    0.00000   -0.00080   -3.82334
 26 Ti    0.00000   -0.00044    2.91852
 27 O    -2.48660   -0.00040   -0.91429
 28 O     2.48660   -0.00040   -0.91429
 29 O     0.00000   -0.00405    1.60195
 30 O     0.00000   -0.00280   -1.47827
 31 Ti   -0.00000    0.00926    1.99519
 32 Ti    0.00000   -0.00356   -1.53659
 33 O    -0.97557   -0.01506    0.24860
 34 O     0.97557   -0.01506    0.24860
 35 O     0.00000   -0.03314   -0.86282
 36 O    -0.00000    0.01332    0.03349
 37 Ti   -0.00000    0.11759    0.00432
 38 Ti   -0.00000    0.01416   -0.05680
 39 O     0.00091    0.01021   -0.01445
 40 O    -0.00091    0.01021   -0.01445
 41 O     0.00000   -0.01346   -0.04016
 42 O    -0.00000    0.01739    0.13683
 43 Ti   -0.00000    0.01645    0.04245
 44 Ti   -0.00000    0.07012   -0.02368
 45 O     0.07455   -0.04609    0.00970
 46 O    -0.07455   -0.04609    0.00970
 47 O    -0.00000    0.07947   -0.12866
 48 O     0.00000   -0.00081    2.34462
 49 Ti    0.00000   -0.00155   -3.82588
 50 Ti    0.00000   -0.00035    2.91721
 51 O    -2.48622    0.00036   -0.91416
 52 O     2.48622    0.00036   -0.91416
 53 O     0.00000   -0.00503    1.60851
 54 O    -0.00000    0.00045   -1.47597
 55 Ti    0.00000   -0.00718    2.00145
 56 Ti    0.00000   -0.02142   -1.57667
 57 O    -0.97958   -0.01247    0.24973
 58 O     0.97958   -0.01247    0.24973
 59 O     0.00000   -0.03960   -0.85240
 60 O    -0.00000    0.01022   -0.05383
 61 Ti    0.00000   -0.11196   -0.00184
 62 Ti   -0.00000    0.11080    0.03919
 63 O    -0.01105    0.01294   -0.00557
 64 O     0.01105    0.01294   -0.00557
 65 O     0.00000   -0.05767    0.05728
 66 O     0.00000   -0.05866   -0.08857
 67 Ti    0.00000   -0.02814    0.06679
 68 Ti    0.00000   -0.10203    0.02185
 69 O     0.03051    0.03392   -0.01249
 70 O    -0.03051    0.03392   -0.01249
 71 O     0.00000   -0.11400    0.08903
 72 O    -0.00000    0.00739    0.17012
 73 N     0.00000   -0.27380    0.07870
 74 O    -0.00000    0.21188    0.03120
 75 N    -0.00000    0.05755   -0.14398

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   O           
          O         Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.471351   16.691021    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.031960   17.878459    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.464495   18.141045    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302395   -0.019158   17.995334    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254955   -0.019158   17.995334    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.472347   19.293003    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.476258   20.010992    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.049879   21.544613    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.448359   21.112894    ( 0.0000,  0.0000,  0.0000)
  21 O      4.509716   -0.038445   21.482445    ( 0.0000,  0.0000,  0.0000)
  22 O      2.047633   -0.038445   21.482445    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.451468   22.620278    ( 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    4.450175   16.697194    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.949929   17.885798    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.439136   18.145498    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303506    2.960978   17.999688    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253844    2.960978   17.999688    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.447548   19.319098    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.455874   20.007835    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.931536   21.529019    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.433983   21.150434    ( 0.0000,  0.0000,  0.0000)
  45 O      4.505710    2.935016   21.477739    ( 0.0000,  0.0000,  0.0000)
  46 O      2.051639    2.935016   21.477739    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.425261   22.621327    ( 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    7.426671   16.696831    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.935386   17.895362    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419803   18.144771    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303685    5.941433   18.001896    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253665    5.941433   18.001896    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.444604   19.296445    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442852   20.016906    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915198   21.538208    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.420240   21.126668    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509042    5.930047   21.478350    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048308    5.930047   21.478350    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.418864   22.617326    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.045094   25.678758    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.237622   25.443360    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.247833   24.281306    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.059343   24.555784    ( 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  23:43:26  -3.21   +inf  -622.192735    2      1      
iter:   2  23:45:58  -3.87  -3.83  -622.192847    1      1      
iter:   3  23:48:30  -4.01  -3.86  -622.192393    2      1      
iter:   4  23:51:03  -4.15  -4.03  -622.192331    2      1      
iter:   5  23:53:35  -4.71  -4.13  -622.192367    2      1      
iter:   6  23:56:06  -4.82  -4.16  -622.192306    2      1      
iter:   7  23:58:37  -4.96  -4.41  -622.192290    2      1      
iter:   8  00:01:09  -5.49  -4.58  -622.192292    1      1      
iter:   9  00:03:40  -5.96  -4.66  -622.192291    1      1      
iter:  10  00:06:12  -6.03  -4.71  -622.192292    1      1      
iter:  11  00:08:43  -6.43  -4.95  -622.192297    2      1      
iter:  12  00:11:14  -6.70  -5.03  -622.192299    1      1      
iter:  13  00:13:46  -6.79  -5.03  -622.192300    1      1      
iter:  14  00:16:18  -6.98  -5.07  -622.192298    1      1      
iter:  15  00:18:50  -7.16  -5.29  -622.192298    1      1      
iter:  16  00:21:21  -7.37  -5.38  -622.192297    1      1      
iter:  17  00:23:53  -7.71  -5.45  -622.192295    1      1      

Converged after 17 iterations.

Dipole moment: (-53.308876, -26.661459, 0.291650) |e|*Ang

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

Kinetic:       +667.727298
Potential:     -823.881387
External:        +0.000000
XC:            -498.265266
Entropy (-ST):   -0.005857
Local:          +32.229988
--------------------------
Free energy:   -622.195224
Extrapolated:  -622.192295

Fermi level: -6.00177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.76238    0.22211
  0   298     -6.66593    0.22193
  0   299     -5.47653    0.00116
  0   300     -5.23321    0.00010

  1   297     -6.73929    0.44417
  1   298     -6.69137    0.44400
  1   299     -5.24799    0.00024
  1   300     -5.24624    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00124    2.34379
  1 Ti   -0.00000    0.00458   -3.82529
  2 Ti   -0.00000    0.00037    2.91679
  3 O    -2.48656   -0.00025   -0.91415
  4 O     2.48656   -0.00025   -0.91415
  5 O     0.00000   -0.00507    1.59532
  6 O     0.00000   -0.00505   -1.47432
  7 Ti    0.00000   -0.00446    1.99479
  8 Ti   -0.00000    0.00975   -1.57139
  9 O    -0.97884   -0.02255    0.25744
 10 O     0.97884   -0.02255    0.25744
 11 O     0.00000   -0.02547   -0.86142
 12 O     0.00000   -0.02515   -0.04183
 13 Ti    0.00000   -0.00694   -0.00633
 14 Ti    0.00000   -0.14179    0.03338
 15 O     0.02413   -0.02542   -0.01049
 16 O    -0.02413   -0.02542   -0.01049
 17 O     0.00000   -0.00526    0.01702
 18 O    -0.00000    0.00552    0.02111
 19 Ti   -0.00000    0.01602   -0.11215
 20 Ti   -0.00000    0.03479    0.01998
 21 O    -0.07010    0.00348    0.00409
 22 O     0.07010    0.00348    0.00409
 23 O    -0.00000    0.06825    0.06806
 24 O    -0.00000    0.00010    2.34415
 25 Ti    0.00000   -0.00095   -3.82303
 26 Ti    0.00000   -0.00041    2.91842
 27 O    -2.48673   -0.00040   -0.91432
 28 O     2.48673   -0.00040   -0.91432
 29 O     0.00000   -0.00399    1.60154
 30 O     0.00000   -0.00230   -1.47772
 31 Ti   -0.00000    0.00820    1.99300
 32 Ti    0.00000   -0.00359   -1.53448
 33 O    -0.97396   -0.01401    0.24770
 34 O     0.97396   -0.01401    0.24770
 35 O     0.00000   -0.03300   -0.86124
 36 O    -0.00000    0.01490    0.03064
 37 Ti   -0.00000    0.12504    0.00796
 38 Ti   -0.00000    0.03035   -0.05271
 39 O    -0.00237    0.00717   -0.02616
 40 O     0.00237    0.00717   -0.02616
 41 O     0.00000   -0.01354   -0.04670
 42 O    -0.00000    0.02459    0.14692
 43 Ti   -0.00000    0.02243    0.03982
 44 Ti   -0.00000    0.07692   -0.01647
 45 O     0.08254   -0.04274    0.01102
 46 O    -0.08254   -0.04274    0.01102
 47 O    -0.00000    0.10507   -0.13190
 48 O     0.00000   -0.00083    2.34469
 49 Ti    0.00000   -0.00147   -3.82557
 50 Ti    0.00000   -0.00040    2.91692
 51 O    -2.48636    0.00042   -0.91415
 52 O     2.48636    0.00042   -0.91415
 53 O     0.00000   -0.00510    1.60754
 54 O    -0.00000    0.00035   -1.47470
 55 Ti    0.00000   -0.00841    1.99795
 56 Ti    0.00000   -0.02102   -1.57362
 57 O    -0.97806   -0.01250    0.24944
 58 O     0.97806   -0.01250    0.24944
 59 O     0.00000   -0.04033   -0.84921
 60 O    -0.00000    0.00820   -0.05803
 61 Ti    0.00000   -0.11713   -0.00620
 62 Ti   -0.00000    0.12611    0.04793
 63 O    -0.00862    0.01496   -0.01100
 64 O     0.00862    0.01496   -0.01100
 65 O     0.00000   -0.08731    0.08762
 66 O     0.00000   -0.05411   -0.10575
 67 Ti    0.00000   -0.03089    0.07865
 68 Ti    0.00000   -0.11366    0.02932
 69 O     0.02501    0.03279   -0.01795
 70 O    -0.02501    0.03279   -0.01795
 71 O     0.00000   -0.11401    0.09554
 72 O     0.00000   -0.07499    0.19256
 73 N     0.00000   -0.03160   -0.08703
 74 O    -0.00000    0.24040    0.04287
 75 N     0.00000   -0.11783   -0.05638

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   O           
          O         Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.471873   16.690250    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.032704   17.878381    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.462889   18.141168    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302756   -0.018827   17.994659    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254594   -0.018827   17.994659    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.472808   19.293097    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477122   20.010603    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.049984   21.542042    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.449326   21.112655    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508517   -0.038521   21.481838    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048833   -0.038521   21.481838    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.452834   22.621165    ( 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    4.450633   16.697832    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.951333   17.885557    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438727   18.144030    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303724    2.961676   17.999925    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253625    2.961676   17.999925    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.447685   19.318162    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.455877   20.009222    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.931328   21.529597    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.435106   21.149721    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506690    2.934020   21.477390    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050659    2.934020   21.477390    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.425980   22.618583    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.427002   16.695496    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.933230   17.895611    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.421181   18.144660    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303449    5.941848   18.002013    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253900    5.941848   18.002013    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.443919   19.296777    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441884   20.015477    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.914419   21.538291    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.418991   21.126320    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509590    5.930717   21.477797    ( 0.0000,  0.0000,  0.0000)
  70 O      2.047759    5.930717   21.477797    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.417020   22.618147    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.044419   25.679963    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.239695   25.441210    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.252029   24.274259    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.056809   24.553563    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:57:26  -3.03   +inf  -622.198994    3      1      
iter:   2  00:59:58  -3.74  -3.49  -622.197709    2      1      
iter:   3  01:02:30  -3.77  -3.54  -622.194837    3      1      
iter:   4  01:05:03  -4.52  -3.75  -622.195037    2      1      
iter:   5  01:07:35  -4.25  -3.78  -622.194136    3      1      
iter:   6  01:10:07  -4.36  -3.99  -622.194047    2      1      
iter:   7  01:12:39  -4.89  -4.06  -622.193959    2      1      
iter:   8  01:15:10  -4.85  -4.22  -622.193939    2      1      
iter:   9  01:17:42  -5.54  -4.36  -622.193940    2      1      
iter:  10  01:20:14  -5.68  -4.42  -622.193934    2      1      
iter:  11  01:22:45  -5.92  -4.62  -622.193933    2      1      
iter:  12  01:25:17  -6.39  -4.70  -622.193932    1      1      
iter:  13  01:27:48  -6.62  -4.75  -622.193923    2      1      
iter:  14  01:30:20  -6.82  -5.02  -622.193923    2      1      
iter:  15  01:32:51  -7.20  -5.09  -622.193924    1      1      
iter:  16  01:35:23  -7.36  -5.26  -622.193926    1      1      
iter:  17  01:37:55  -7.57  -5.42  -622.193925    1      1      

Converged after 17 iterations.

Dipole moment: (-53.308983, -26.668766, 0.295767) |e|*Ang

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

Kinetic:       +666.991373
Potential:     -823.325997
External:        +0.000000
XC:            -498.084741
Entropy (-ST):   -0.005819
Local:          +32.228349
--------------------------
Free energy:   -622.196834
Extrapolated:  -622.193925

Fermi level: -5.99868

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.75857    0.22211
  0   298     -6.66216    0.22193
  0   299     -5.47283    0.00115
  0   300     -5.22962    0.00010

  1   297     -6.73551    0.44416
  1   298     -6.68759    0.44399
  1   299     -5.24422    0.00023
  1   300     -5.24253    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00072    2.34339
  1 Ti   -0.00000    0.00430   -3.82298
  2 Ti   -0.00000    0.00013    2.91695
  3 O    -2.48693   -0.00020   -0.91422
  4 O     2.48693   -0.00020   -0.91422
  5 O     0.00000   -0.00427    1.59214
  6 O     0.00000   -0.00354   -1.47375
  7 Ti    0.00000   -0.00540    1.99405
  8 Ti   -0.00000    0.00476   -1.56313
  9 O    -0.97639   -0.02161    0.25526
 10 O     0.97639   -0.02161    0.25526
 11 O     0.00000   -0.02366   -0.85945
 12 O     0.00000   -0.03176   -0.02615
 13 Ti   -0.00000    0.00139   -0.02077
 14 Ti    0.00000   -0.10022    0.02448
 15 O     0.01613   -0.02143   -0.00633
 16 O    -0.01613   -0.02143   -0.00633
 17 O     0.00000   -0.00981   -0.00071
 18 O     0.00000   -0.02679    0.02668
 19 Ti   -0.00000    0.00429   -0.04341
 20 Ti   -0.00000    0.01880    0.01857
 21 O    -0.02556    0.00038    0.00745
 22 O     0.02556    0.00038    0.00745
 23 O    -0.00000    0.00598    0.03325
 24 O    -0.00000    0.00004    2.34426
 25 Ti    0.00000   -0.00312   -3.82259
 26 Ti    0.00000   -0.00040    2.91821
 27 O    -2.48688   -0.00020   -0.91429
 28 O     2.48688   -0.00020   -0.91429
 29 O     0.00000   -0.00402    1.60486
 30 O     0.00000   -0.00251   -1.47643
 31 Ti   -0.00000    0.00354    1.99005
 32 Ti    0.00000   -0.00261   -1.54676
 33 O    -0.97294   -0.00943    0.24830
 34 O     0.97294   -0.00943    0.24830
 35 O     0.00000   -0.03337   -0.85565
 36 O    -0.00000    0.00921    0.00616
 37 Ti   -0.00000    0.06758    0.01287
 38 Ti   -0.00000    0.03955   -0.01218
 39 O    -0.00724   -0.00104   -0.03115
 40 O     0.00724   -0.00104   -0.03115
 41 O     0.00000   -0.00635   -0.03587
 42 O    -0.00000    0.03079    0.09478
 43 Ti   -0.00000    0.02405    0.01297
 44 Ti   -0.00000    0.04504    0.01513
 45 O     0.04983   -0.01529    0.00669
 46 O    -0.04983   -0.01529    0.00669
 47 O    -0.00000    0.08547   -0.05651
 48 O     0.00000   -0.00127    2.34420
 49 Ti   -0.00000    0.00096   -3.82488
 50 Ti    0.00000   -0.00017    2.91711
 51 O    -2.48654    0.00018   -0.91414
 52 O     2.48654    0.00018   -0.91414
 53 O     0.00000   -0.00573    1.60328
 54 O     0.00000   -0.00084   -1.47430
 55 Ti    0.00000   -0.00291    1.99580
 56 Ti    0.00000   -0.01687   -1.56554
 57 O    -0.97674   -0.01712    0.24939
 58 O     0.97674   -0.01712    0.24939
 59 O     0.00000   -0.04000   -0.85176
 60 O    -0.00000    0.00065   -0.03362
 61 Ti    0.00000   -0.06060   -0.00934
 62 Ti   -0.00000    0.07598    0.03635
 63 O    -0.00037    0.01350   -0.01542
 64 O     0.00037    0.01350   -0.01542
 65 O     0.00000   -0.07703    0.06103
 66 O     0.00000   -0.01560   -0.07263
 67 Ti    0.00000   -0.01298    0.05472
 68 Ti    0.00000   -0.07472    0.03391
 69 O     0.00265    0.01148   -0.02131
 70 O    -0.00265    0.01148   -0.02131
 71 O     0.00000   -0.04951    0.05274
 72 O    -0.00000    0.15658    0.17517
 73 N     0.00000   -0.39070    0.00515
 74 O     0.00000   -0.26307    0.15510
 75 N    -0.00000    0.46615   -0.20072

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   O           
          O         Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.472117   16.689354    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.033453   17.877689    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.460505   18.141503    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303358   -0.018838   17.993826    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253992   -0.018838   17.993826    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.473353   19.293194    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477817   20.010392    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.050055   21.539076    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.450620   21.112649    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507143   -0.038571   21.481389    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050207   -0.038571   21.481389    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.454233   22.622516    ( 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    4.451323   16.698562    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.953570   17.885580    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438831   18.142331    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303882    2.962375   17.999628    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253467    2.962375   17.999628    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.447599   19.316582    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.456289   20.011504    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.931444   21.530481    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.436624   21.149170    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508127    2.932962   21.477156    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049223    2.932962   21.477156    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427487   22.615461    ( 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    7.427456   16.693475    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.930523   17.895891    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.423355   18.144823    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303188    5.942411   18.001825    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254161    5.942411   18.001825    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.441743   19.297733    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.440893   20.013501    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.913647   21.539096    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416884   21.126359    ( 0.0000,  0.0000,  0.0000)
  69 O      4.510184    5.931355   21.476729    ( 0.0000,  0.0000,  0.0000)
  70 O      2.047166    5.931355   21.476729    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.414874   22.619728    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.045565   25.684098    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.237022   25.436424    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.252170   24.268755    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.060815   24.547640    ( 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  01:57:07  -2.96   +inf  -622.198062    3      1      
iter:   2  01:59:39  -3.64  -3.58  -622.198179    2      1      
iter:   3  02:02:11  -3.78  -3.60  -622.196961    2      1      
iter:   4  02:04:44  -4.26  -3.76  -622.196961    1      1      
iter:   5  02:07:16  -4.55  -3.80  -622.196953    2      1      
iter:   6  02:09:48  -4.30  -3.85  -622.196660    2      1      
iter:   7  02:12:20  -4.97  -4.18  -622.196627    1      1      
iter:   8  02:14:52  -5.24  -4.26  -622.196607    1      1      
iter:   9  02:17:24  -5.53  -4.41  -622.196631    2      1      
iter:  10  02:19:55  -5.71  -4.52  -622.196629    2      1      
iter:  11  02:22:27  -6.09  -4.69  -622.196627    1      1      
iter:  12  02:24:58  -6.39  -4.75  -622.196623    2      1      
iter:  13  02:27:30  -6.70  -4.83  -622.196621    2      1      
iter:  14  02:30:02  -6.84  -5.05  -622.196618    2      1      
iter:  15  02:32:33  -7.38  -5.19  -622.196617    1      1      
iter:  16  02:35:05  -7.68  -5.21  -622.196617    1      1      

Converged after 16 iterations.

Dipole moment: (-53.309220, -26.621059, 0.296240) |e|*Ang

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

Kinetic:       +666.729356
Potential:     -823.101609
External:        +0.000000
XC:            -498.052788
Entropy (-ST):   -0.005850
Local:          +32.231349
--------------------------
Free energy:   -622.199542
Extrapolated:  -622.196617

Fermi level: -5.99832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.75801    0.22211
  0   298     -6.66173    0.22193
  0   299     -5.47262    0.00115
  0   300     -5.23269    0.00011

  1   297     -6.73508    0.44416
  1   298     -6.68712    0.44399
  1   299     -5.24421    0.00024
  1   300     -5.24231    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00005    2.34274
  1 Ti   -0.00000    0.00366   -3.82136
  2 Ti    0.00000   -0.00027    2.91620
  3 O    -2.48735   -0.00010   -0.91436
  4 O     2.48735   -0.00010   -0.91436
  5 O     0.00000   -0.00335    1.58879
  6 O     0.00000   -0.00156   -1.47251
  7 Ti    0.00000   -0.00757    1.99223
  8 Ti    0.00000   -0.00187   -1.55525
  9 O    -0.97330   -0.02011    0.25239
 10 O     0.97330   -0.02011    0.25239
 11 O     0.00000   -0.02297   -0.85558
 12 O     0.00000   -0.03546   -0.00511
 13 Ti   -0.00000    0.00976   -0.03544
 14 Ti    0.00000   -0.03495    0.00971
 15 O     0.00432   -0.01360   -0.00026
 16 O    -0.00432   -0.01360   -0.00026
 17 O     0.00000   -0.01541   -0.01311
 18 O     0.00000   -0.05606    0.03027
 19 Ti    0.00000   -0.00429    0.04180
 20 Ti    0.00000   -0.01314    0.01453
 21 O     0.02262   -0.00309    0.00862
 22 O    -0.02262   -0.00309    0.00862
 23 O     0.00000   -0.05313   -0.01336
 24 O     0.00000   -0.00012    2.34421
 25 Ti    0.00000   -0.00579   -3.82356
 26 Ti    0.00000   -0.00031    2.91695
 27 O    -2.48702    0.00005   -0.91431
 28 O     2.48702    0.00005   -0.91431
 29 O     0.00000   -0.00412    1.60944
 30 O     0.00000   -0.00301   -1.47423
 31 Ti    0.00000   -0.00224    1.98562
 32 Ti    0.00000   -0.00075   -1.56452
 33 O    -0.97196   -0.00422    0.24943
 34 O     0.97196   -0.00422    0.24943
 35 O     0.00000   -0.03363   -0.84689
 36 O     0.00000   -0.00006   -0.02242
 37 Ti    0.00000   -0.00747    0.01530
 38 Ti   -0.00000    0.04182    0.03203
 39 O    -0.01240   -0.00821   -0.03086
 40 O     0.01240   -0.00821   -0.03086
 41 O    -0.00000    0.00520   -0.00739
 42 O    -0.00000    0.03221    0.02576
 43 Ti   -0.00000    0.01389   -0.01564
 44 Ti   -0.00000    0.00273    0.02542
 45 O     0.00588    0.02168    0.00520
 46 O    -0.00588    0.02168    0.00520
 47 O    -0.00000    0.05311    0.04291
 48 O     0.00000   -0.00177    2.34338
 49 Ti   -0.00000    0.00426   -3.82530
 50 Ti   -0.00000    0.00016    2.91654
 51 O    -2.48674   -0.00016   -0.91420
 52 O     2.48674   -0.00016   -0.91420
 53 O     0.00000   -0.00642    1.59765
 54 O     0.00000   -0.00223   -1.47352
 55 Ti   -0.00000    0.00497    1.99264
 56 Ti    0.00000   -0.01181   -1.55793
 57 O    -0.97511   -0.02299    0.24920
 58 O     0.97511   -0.02299    0.24920
 59 O     0.00000   -0.03905   -0.85543
 60 O     0.00000   -0.00577    0.00052
 61 Ti   -0.00000    0.01366   -0.01432
 62 Ti   -0.00000    0.00633    0.01739
 63 O     0.00766    0.01002   -0.01773
 64 O    -0.00766    0.01002   -0.01773
 65 O     0.00000   -0.03941    0.02313
 66 O    -0.00000    0.02567   -0.02390
 67 Ti   -0.00000    0.01359    0.01759
 68 Ti    0.00000   -0.00835    0.02962
 69 O    -0.02090   -0.01732   -0.01786
 70 O     0.02090   -0.01732   -0.01786
 71 O    -0.00000    0.02182   -0.00309
 72 O    -0.00000    0.04733    0.10775
 73 N    -0.00000    0.11065   -0.11212
 74 O     0.00000   -0.05362    0.14417
 75 N     0.00000   -0.13765    0.04515

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.472167   16.689064    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.033938   17.876192    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.459366   18.141703    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303941   -0.019173   17.993092    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253408   -0.019173   17.993092    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.473959   19.293252    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.478164   20.010237    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.050175   21.537631    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.451567   21.112798    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506556   -0.038585   21.481310    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050794   -0.038585   21.481310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.454819   22.623542    ( 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    4.452035   16.698913    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.955190   17.885970    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.439365   18.141276    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303913    2.962818   17.998821    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253437    2.962818   17.998821    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.447262   19.315047    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.456865   20.012830    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.931712   21.531321    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.437434   21.148863    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508938    2.932640   21.477153    ( 0.0000,  0.0000,  0.0000)
  46 O      2.048411    2.932640   21.477153    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.428693   22.614252    ( 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    7.427969   16.691516    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.929080   17.896203    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.424768   18.144795    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303008    5.942872   18.001295    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254341    5.942872   18.001295    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.438572   19.298472    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.440625   20.012519    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.913641   21.540033    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.415421   21.126654    ( 0.0000,  0.0000,  0.0000)
  69 O      4.510482    5.931321   21.475351    ( 0.0000,  0.0000,  0.0000)
  70 O      2.046867    5.931321   21.475351    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.414132   22.621140    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.047233   25.689648    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.236157   25.427549    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.253201   24.265952    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.061359   24.541822    ( 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  02:57:14  -3.08   +inf  -622.196792    2      1      
iter:   2  02:59:45  -3.69  -3.77  -622.197039    2      1      
iter:   3  03:02:18  -3.89  -3.79  -622.196695    2      1      
iter:   4  03:04:50  -4.18  -3.94  -622.196714    2      1      
iter:   5  03:07:21  -4.33  -4.02  -622.196703    2      1      
iter:   6  03:09:53  -4.43  -4.13  -622.196741    2      1      
iter:   7  03:12:25  -4.97  -4.29  -622.196725    2      1      
iter:   8  03:14:56  -5.30  -4.55  -622.196732    2      1      
iter:   9  03:17:28  -5.48  -4.61  -622.196722    2      1      
iter:  10  03:19:59  -5.79  -4.73  -622.196722    1      1      
iter:  11  03:22:31  -6.08  -4.87  -622.196719    2      1      
iter:  12  03:25:02  -6.45  -4.93  -622.196721    1      1      
iter:  13  03:27:34  -6.71  -5.03  -622.196724    1      1      
iter:  14  03:30:06  -6.94  -5.21  -622.196724    1      1      
iter:  15  03:32:37  -7.29  -5.25  -622.196722    1      1      
iter:  16  03:35:09  -7.33  -5.36  -622.196721    1      1      
iter:  17  03:37:41  -7.62  -5.47  -622.196723    1      1      

Converged after 17 iterations.

Dipole moment: (-53.309549, -26.535065, 0.299105) |e|*Ang

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

Kinetic:       +666.498518
Potential:     -822.896997
External:        +0.000000
XC:            -498.028095
Entropy (-ST):   -0.005849
Local:          +32.232775
--------------------------
Free energy:   -622.199647
Extrapolated:  -622.196723

Fermi level: -5.99604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.75533    0.22211
  0   298     -6.65910    0.22193
  0   299     -5.46999    0.00115
  0   300     -5.23252    0.00011

  1   297     -6.73244    0.44416
  1   298     -6.68449    0.44399
  1   299     -5.24170    0.00024
  1   300     -5.23968    0.00023



Forces in eV/Ang:
  0 O    -0.00000    0.00040    2.34247
  1 Ti   -0.00000    0.00261   -3.81916
  2 Ti    0.00000   -0.00050    2.91656
  3 O    -2.48758   -0.00000   -0.91422
  4 O     2.48758   -0.00000   -0.91422
  5 O     0.00000   -0.00281    1.58749
  6 O     0.00000   -0.00037   -1.47206
  7 Ti    0.00000   -0.00881    1.99126
  8 Ti    0.00000   -0.00526   -1.55178
  9 O    -0.97103   -0.01822    0.25036
 10 O     0.97103   -0.01822    0.25036
 11 O     0.00000   -0.02308   -0.85307
 12 O     0.00000   -0.03769    0.00562
 13 Ti   -0.00000    0.01479   -0.03778
 14 Ti   -0.00000    0.00496   -0.00085
 15 O    -0.00493   -0.00688    0.00617
 16 O     0.00493   -0.00688    0.00617
 17 O     0.00000   -0.02618   -0.01461
 18 O     0.00000   -0.06834    0.03324
 19 Ti    0.00000   -0.00555    0.08689
 20 Ti    0.00000   -0.03846    0.00354
 21 O     0.04410   -0.00487    0.00927
 22 O    -0.04410   -0.00487    0.00927
 23 O     0.00000   -0.07915   -0.04257
 24 O     0.00000   -0.00033    2.34426
 25 Ti    0.00000   -0.00700   -3.82311
 26 Ti    0.00000   -0.00018    2.91709
 27 O    -2.48707    0.00018   -0.91408
 28 O     2.48707    0.00018   -0.91408
 29 O     0.00000   -0.00426    1.61147
 30 O     0.00000   -0.00339   -1.47308
 31 Ti    0.00000   -0.00501    1.98363
 32 Ti   -0.00000    0.00122   -1.57286
 33 O    -0.97161   -0.00169    0.25040
 34 O     0.97161   -0.00169    0.25040
 35 O     0.00000   -0.03338   -0.84367
 36 O     0.00000   -0.01102   -0.04275
 37 Ti    0.00000   -0.05192    0.01205
 38 Ti   -0.00000    0.03801    0.05699
 39 O    -0.01719   -0.01432   -0.02573
 40 O     0.01719   -0.01432   -0.02573
 41 O    -0.00000    0.01583    0.02490
 42 O    -0.00000    0.02372   -0.02016
 43 Ti   -0.00000    0.00470   -0.03282
 44 Ti    0.00000   -0.02175    0.02816
 45 O    -0.01930    0.04132    0.00438
 46 O     0.01930    0.04132    0.00438
 47 O    -0.00000    0.02987    0.09672
 48 O     0.00000   -0.00200    2.34287
 49 Ti   -0.00000    0.00651   -3.82396
 50 Ti   -0.00000    0.00026    2.91711
 51 O    -2.48688   -0.00039   -0.91400
 52 O     2.48688   -0.00039   -0.91400
 53 O     0.00000   -0.00669    1.59315
 54 O     0.00000   -0.00296   -1.47335
 55 Ti   -0.00000    0.00897    1.99091
 56 Ti    0.00000   -0.01020   -1.55524
 57 O    -0.97357   -0.02665    0.24853
 58 O     0.97357   -0.02665    0.24853
 59 O     0.00000   -0.03843   -0.85710
 60 O     0.00000   -0.01386    0.03372
 61 Ti   -0.00000    0.05860   -0.02222
 62 Ti    0.00000   -0.03270    0.00535
 63 O     0.01110    0.00743   -0.01680
 64 O    -0.01110    0.00743   -0.01680
 65 O    -0.00000    0.02599    0.00163
 66 O    -0.00000    0.04204    0.00752
 67 Ti   -0.00000    0.02699   -0.00898
 68 Ti   -0.00000    0.03500    0.01728
 69 O    -0.03063   -0.02859   -0.00689
 70 O     0.03063   -0.02859   -0.00689
 71 O    -0.00000    0.05744   -0.04051
 72 O    -0.00000    0.08092    0.03715
 73 N    -0.00000    0.11098   -0.11634
 74 O     0.00000   -0.01344    0.12324
 75 N     0.00000   -0.20298    0.03565

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.472022   16.688713    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.034493   17.873929    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.458231   18.141796    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304566   -0.019418   17.992135    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252784   -0.019418   17.992135    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.474475   19.293066    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477944   20.010262    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.050502   21.536755    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.452295   21.112797    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506371   -0.038697   21.481093    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050979   -0.038697   21.481093    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.454608   22.624132    ( 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    4.452801   16.698801    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.956305   17.886461    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.440243   18.140563    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303789    2.963342   17.997731    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253561    2.963342   17.997731    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.447202   19.313536    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.457745   20.013869    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.931900   21.531842    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.438125   21.148722    ( 0.0000,  0.0000,  0.0000)
  45 O      4.509579    2.932681   21.477023    ( 0.0000,  0.0000,  0.0000)
  46 O      2.047771    2.932681   21.477023    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.430257   22.613826    ( 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    7.428448   16.689534    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.928018   17.896361    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425888   18.144568    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302907    5.943592   18.000534    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254443    5.943592   18.000534    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.435499   19.299029    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.440806   20.011485    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.913880   21.540650    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.414307   21.126952    ( 0.0000,  0.0000,  0.0000)
  69 O      4.510500    5.930997   21.473541    ( 0.0000,  0.0000,  0.0000)
  70 O      2.046850    5.930997   21.473541    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.413927   22.622048    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.051038   25.695687    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.236296   25.415514    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.254586   24.261388    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.059903   24.534129    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:54:55  -2.87   +inf  -622.200236    3      1      
iter:   2  03:57:27  -3.45  -3.62  -622.199688    2      1      
iter:   3  03:59:58  -3.49  -3.67  -622.197802    3      1      
iter:   4  04:02:31  -4.00  -3.87  -622.197892    2      1      
iter:   5  04:05:04  -4.01  -3.92  -622.197690    2      1      
iter:   6  04:07:36  -4.07  -4.03  -622.197698    2      1      
iter:   7  04:10:09  -4.61  -4.12  -622.197692    2      1      
iter:   8  04:12:41  -4.75  -4.22  -622.197676    2      1      
iter:   9  04:15:12  -5.05  -4.38  -622.197630    2      1      
iter:  10  04:17:44  -5.54  -4.50  -622.197624    2      1      
iter:  11  04:20:16  -5.62  -4.67  -622.197647    2      1      
iter:  12  04:22:48  -5.92  -4.63  -622.197635    2      1      
iter:  13  04:25:19  -6.50  -4.89  -622.197625    1      1      
iter:  14  04:27:51  -6.81  -5.06  -622.197626    1      1      
iter:  15  04:30:22  -6.92  -5.02  -622.197622    2      1      
iter:  16  04:32:54  -7.09  -5.20  -622.197625    1      1      
iter:  17  04:35:23  -7.38  -5.26  -622.197624    1      1      
iter:  18  04:37:50  -7.23  -5.20  -622.197628    1      1      
iter:  19  04:40:18  -7.18  -5.32  -622.197625    2      1      
iter:  20  04:42:44  -7.86  -5.60  -622.197625    1      1      

Converged after 20 iterations.

Dipole moment: (-53.309813, -26.432663, 0.306351) |e|*Ang

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

Kinetic:       +666.388851
Potential:     -822.787874
External:        +0.000000
XC:            -498.030065
Entropy (-ST):   -0.005844
Local:          +32.234385
--------------------------
Free energy:   -622.200547
Extrapolated:  -622.197625

Fermi level: -5.98990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.74858    0.22211
  0   298     -6.65240    0.22193
  0   299     -5.46329    0.00114
  0   300     -5.22877    0.00011

  1   297     -6.72573    0.44416
  1   298     -6.67778    0.44399
  1   299     -5.23518    0.00023
  1   300     -5.23297    0.00023



Forces in eV/Ang:
  0 O    -0.00000    0.00074    2.34215
  1 Ti   -0.00000    0.00161   -3.81743
  2 Ti    0.00000   -0.00067    2.91688
  3 O    -2.48778    0.00008   -0.91426
  4 O     2.48778    0.00008   -0.91426
  5 O     0.00000   -0.00255    1.58604
  6 O    -0.00000    0.00039   -1.47158
  7 Ti    0.00000   -0.00943    1.98947
  8 Ti    0.00000   -0.00670   -1.55195
  9 O    -0.96882   -0.01645    0.24847
 10 O     0.96882   -0.01645    0.24847
 11 O     0.00000   -0.02393   -0.85116
 12 O     0.00000   -0.03613    0.01145
 13 Ti   -0.00000    0.01842   -0.03292
 14 Ti   -0.00000    0.04209   -0.00975
 15 O    -0.01258   -0.00101    0.01118
 16 O     0.01258   -0.00101    0.01118
 17 O     0.00000   -0.03537   -0.00716
 18 O     0.00000   -0.06552    0.03078
 19 Ti    0.00000   -0.00008    0.10398
 20 Ti    0.00000   -0.05987   -0.01278
 21 O     0.04982   -0.00327    0.00970
 22 O    -0.04982   -0.00327    0.00970
 23 O     0.00000   -0.07977   -0.05798
 24 O     0.00000   -0.00054    2.34406
 25 Ti    0.00000   -0.00751   -3.82256
 26 Ti    0.00000   -0.00006    2.91726
 27 O    -2.48714    0.00027   -0.91404
 28 O     2.48714    0.00027   -0.91404
 29 O     0.00000   -0.00437    1.61158
 30 O     0.00000   -0.00371   -1.47222
 31 Ti    0.00000   -0.00655    1.98222
 32 Ti   -0.00000    0.00281   -1.57775
 33 O    -0.97122   -0.00061    0.25093
 34 O     0.97122   -0.00061    0.25093
 35 O     0.00000   -0.03237   -0.84139
 36 O     0.00000   -0.02082   -0.05206
 37 Ti    0.00000   -0.07759    0.00611
 38 Ti   -0.00000    0.02618    0.06836
 39 O    -0.01798   -0.01808   -0.01966
 40 O     0.01798   -0.01808   -0.01966
 41 O    -0.00000    0.02166    0.04396
 42 O    -0.00000    0.00776   -0.05005
 43 Ti   -0.00000    0.00283   -0.03842
 44 Ti    0.00000   -0.03796    0.02727
 45 O    -0.03266    0.04681    0.00341
 46 O     0.03266    0.04681    0.00341
 47 O    -0.00000    0.00414    0.11561
 48 O     0.00000   -0.00212    2.34231
 49 Ti   -0.00000    0.00801   -3.82260
 50 Ti   -0.00000    0.00031    2.91760
 51 O    -2.48702   -0.00055   -0.91401
 52 O     2.48702   -0.00055   -0.91401
 53 O     0.00000   -0.00675    1.58854
 54 O     0.00000   -0.00330   -1.47320
 55 Ti   -0.00000    0.01116    1.98900
 56 Ti    0.00000   -0.01015   -1.55691
 57 O    -0.97182   -0.02885    0.24730
 58 O     0.97182   -0.02885    0.24730
 59 O     0.00000   -0.03730   -0.85885
 60 O     0.00000   -0.01660    0.05723
 61 Ti   -0.00000    0.08566   -0.02727
 62 Ti    0.00000   -0.06028   -0.00392
 63 O     0.01191    0.00409   -0.01596
 64 O    -0.01191    0.00409   -0.01596
 65 O    -0.00000    0.07228   -0.00557
 66 O    -0.00000    0.04602    0.03243
 67 Ti   -0.00000    0.02676   -0.02885
 68 Ti   -0.00000    0.06699   -0.00269
 69 O    -0.03003   -0.02864    0.00349
 70 O     0.03003   -0.02864    0.00349
 71 O    -0.00000    0.07010   -0.05783
 72 O    -0.00000    0.13089   -0.00835
 73 N     0.00000   -0.02235   -0.08652
 74 O     0.00000   -0.08149    0.10397
 75 N     0.00000   -0.04404   -0.04950

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.471941   16.688402    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.035026   17.872056    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.457473   18.141786    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305027   -0.019469   17.991301    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252322   -0.019469   17.991301    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.474849   19.292890    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477704   20.010262    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.050806   21.536119    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.452771   21.112642    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506297   -0.038822   21.480818    ( 0.0000,  0.0000,  0.0000)
  22 O      2.051053   -0.038822   21.480818    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.454298   22.624425    ( 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    4.453380   16.698596    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.956890   17.886784    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.440829   18.140050    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303685    2.963827   17.996934    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253665    2.963827   17.996934    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.447306   19.312404    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.458370   20.014460    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.931969   21.532155    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.438597   21.148598    ( 0.0000,  0.0000,  0.0000)
  45 O      4.509993    2.932744   21.476830    ( 0.0000,  0.0000,  0.0000)
  46 O      2.047356    2.932744   21.476830    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.431403   22.613577    ( 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    7.428817   16.688041    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.927271   17.896452    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.426530   18.144238    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302839    5.944227   17.999938    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254511    5.944227   17.999938    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.433402   19.299340    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441005   20.010719    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.914033   21.540845    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.413673   21.127015    ( 0.0000,  0.0000,  0.0000)
  69 O      4.510471    5.930722   21.472073    ( 0.0000,  0.0000,  0.0000)
  70 O      2.046879    5.930722   21.472073    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.413873   22.622512    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.054585   25.700450    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.236404   25.405812    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.255076   24.256664    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.059254   24.527446    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:22:00  -3.07   +inf  -622.198391    3      1      
iter:   2  05:24:31  -3.67  -3.74  -622.198200    2      1      
iter:   3  05:27:03  -3.74  -3.80  -622.197244    3      1      
iter:   4  05:29:36  -4.23  -4.00  -622.197293    2      1      
iter:   5  05:32:07  -4.24  -4.06  -622.197181    2      1      
iter:   6  05:34:39  -4.28  -4.17  -622.197190    2      1      
iter:   7  05:37:10  -4.80  -4.27  -622.197200    2      1      
iter:   8  05:39:42  -5.00  -4.34  -622.197200    2      1      
iter:   9  05:42:13  -5.30  -4.45  -622.197158    2      1      
iter:  10  05:44:45  -5.76  -4.61  -622.197159    2      1      
iter:  11  05:47:16  -6.10  -4.72  -622.197161    1      1      
iter:  12  05:49:48  -6.36  -4.76  -622.197161    2      1      
iter:  13  05:52:19  -6.53  -5.06  -622.197159    2      1      
iter:  14  05:54:51  -6.83  -5.14  -622.197157    1      1      
iter:  15  05:57:23  -7.15  -5.22  -622.197158    2      1      
iter:  16  05:59:52  -7.48  -5.49  -622.197159    1      1      

Converged after 16 iterations.

Dipole moment: (-53.310020, -26.360689, 0.310887) |e|*Ang

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

Kinetic:       +666.382870
Potential:     -822.761066
External:        +0.000000
XC:            -498.051202
Entropy (-ST):   -0.005847
Local:          +32.235163
--------------------------
Free energy:   -622.200083
Extrapolated:  -622.197159

Fermi level: -5.98609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.74438    0.22211
  0   298     -6.64825    0.22193
  0   299     -5.45928    0.00114
  0   300     -5.22656    0.00011

  1   297     -6.72158    0.44416
  1   298     -6.67361    0.44399
  1   299     -5.23127    0.00023
  1   300     -5.22896    0.00023



Forces in eV/Ang:
  0 O    -0.00000    0.00095    2.34142
  1 Ti   -0.00000    0.00091   -3.81677
  2 Ti    0.00000   -0.00080    2.91674
  3 O    -2.48800    0.00016   -0.91435
  4 O     2.48800    0.00016   -0.91435
  5 O     0.00000   -0.00240    1.58553
  6 O    -0.00000    0.00078   -1.47107
  7 Ti    0.00000   -0.00967    1.98810
  8 Ti    0.00000   -0.00762   -1.55258
  9 O    -0.96733   -0.01525    0.24766
 10 O     0.96733   -0.01525    0.24766
 11 O     0.00000   -0.02448   -0.85005
 12 O     0.00000   -0.03522    0.01464
 13 Ti   -0.00000    0.02189   -0.03004
 14 Ti   -0.00000    0.06556   -0.01476
 15 O    -0.01868    0.00290    0.01498
 16 O     0.01868    0.00290    0.01498
 17 O     0.00000   -0.04114   -0.00292
 18 O     0.00000   -0.06136    0.02830
 19 Ti   -0.00000    0.00441    0.11433
 20 Ti    0.00000   -0.07333   -0.02000
 21 O     0.05157   -0.00094    0.01145
 22 O    -0.05157   -0.00094    0.01145
 23 O     0.00000   -0.07576   -0.06527
 24 O     0.00000   -0.00071    2.34337
 25 Ti    0.00000   -0.00780   -3.82259
 26 Ti   -0.00000    0.00002    2.91703
 27 O    -2.48728    0.00029   -0.91410
 28 O     2.48728    0.00029   -0.91410
 29 O     0.00000   -0.00447    1.61174
 30 O     0.00000   -0.00391   -1.47148
 31 Ti    0.00000   -0.00744    1.98126
 32 Ti   -0.00000    0.00405   -1.58032
 33 O    -0.97070   -0.00007    0.25128
 34 O     0.97070   -0.00007    0.25128
 35 O     0.00000   -0.03143   -0.83970
 36 O     0.00000   -0.02814   -0.05590
 37 Ti    0.00000   -0.08994    0.00275
 38 Ti   -0.00000    0.01863    0.07482
 39 O    -0.01752   -0.02016   -0.01589
 40 O     0.01752   -0.02016   -0.01589
 41 O    -0.00000    0.02621    0.05447
 42 O     0.00000   -0.00421   -0.06839
 43 Ti   -0.00000    0.00276   -0.03870
 44 Ti    0.00000   -0.04612    0.02893
 45 O    -0.04102    0.04946    0.00494
 46 O     0.04102    0.04946    0.00494
 47 O     0.00000   -0.01445    0.12523
 48 O     0.00000   -0.00215    2.34140
 49 Ti   -0.00000    0.00899   -3.82204
 50 Ti   -0.00000    0.00037    2.91758
 51 O    -2.48725   -0.00065   -0.91410
 52 O     2.48725   -0.00065   -0.91410
 53 O     0.00000   -0.00671    1.58567
 54 O     0.00000   -0.00341   -1.47285
 55 Ti   -0.00000    0.01229    1.98765
 56 Ti    0.00000   -0.01027   -1.55828
 57 O    -0.97039   -0.03011    0.24660
 58 O     0.97039   -0.03011    0.24660
 59 O     0.00000   -0.03638   -0.85961
 60 O     0.00000   -0.01720    0.07387
 61 Ti   -0.00000    0.09925   -0.02860
 62 Ti    0.00000   -0.07671   -0.00833
 63 O     0.01302    0.00101   -0.01524
 64 O    -0.01302    0.00101   -0.01524
 65 O    -0.00000    0.09323   -0.00910
 66 O    -0.00000    0.04658    0.04738
 67 Ti   -0.00000    0.02511   -0.03933
 68 Ti   -0.00000    0.08421   -0.01455
 69 O    -0.02890   -0.02760    0.01256
 70 O     0.02890   -0.02760    0.01256
 71 O    -0.00000    0.07458   -0.06639
 72 O    -0.00000    0.18104   -0.04092
 73 N     0.00000   -0.07980    0.05879
 74 O     0.00000   -0.07421    0.07063
 75 N     0.00000   -0.01385   -0.05630

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.470891   16.688403    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.034786   17.869650    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.457604   18.141698    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305185   -0.019853   17.990968    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252165   -0.019853   17.990968    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.474309   19.292672    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.476167   20.011013    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.050865   21.537763    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.451885   21.112440    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507116   -0.038851   21.481043    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050234   -0.038851   21.481043    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.452663   22.623758    ( 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    4.453431   16.697438    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.956423   17.887358    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.442240   18.141037    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303183    2.963691   17.995523    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254166    2.963691   17.995523    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.447612   19.312237    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.459144   20.014341    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.932361   21.531843    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.438377   21.149211    ( 0.0000,  0.0000,  0.0000)
  45 O      4.509883    2.933776   21.476961    ( 0.0000,  0.0000,  0.0000)
  46 O      2.047466    2.933776   21.476961    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.432780   22.615695    ( 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    7.428828   16.687938    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.928350   17.895937    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.426302   18.144192    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303037    5.944765   17.998938    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254313    5.944765   17.998938    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.432316   19.299922    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442051   20.010567    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.914767   21.541012    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.414125   21.127246    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509907    5.929949   21.470910    ( 0.0000,  0.0000,  0.0000)
  70 O      2.047443    5.929949   21.470910    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.415147   22.622267    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.060693   25.704372    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.235048   25.397509    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.254954   24.256089    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.058062   24.520134    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:41:08  -2.94   +inf  -622.203953    3      1      
iter:   2  06:43:39  -3.55  -3.50  -622.201995    2      1      
iter:   3  06:46:11  -3.50  -3.57  -622.198714    3      1      
iter:   4  06:48:44  -4.20  -3.84  -622.198835    2      1      
iter:   5  06:51:16  -4.29  -3.90  -622.198455    2      1      
iter:   6  06:53:47  -4.06  -4.02  -622.198292    2      1      
iter:   7  06:56:18  -4.55  -4.13  -622.198305    2      1      
iter:   8  06:58:49  -4.65  -4.23  -622.198312    2      1      
iter:   9  07:01:22  -5.07  -4.32  -622.198262    2      1      
iter:  10  07:03:53  -5.37  -4.52  -622.198267    2      1      
iter:  11  07:06:25  -5.38  -4.63  -622.198283    2      1      
iter:  12  07:08:56  -5.83  -4.62  -622.198276    2      1      
iter:  13  07:11:28  -6.21  -4.85  -622.198273    2      1      
iter:  14  07:14:00  -6.38  -4.93  -622.198272    1      1      
iter:  15  07:16:31  -6.51  -4.99  -622.198268    2      1      
iter:  16  07:19:03  -6.64  -5.07  -622.198266    2      1      
iter:  17  07:21:35  -6.95  -5.13  -622.198272    2      1      
iter:  18  07:24:07  -7.08  -5.34  -622.198272    1      1      
iter:  19  07:26:39  -7.22  -5.49  -622.198272    2      1      
iter:  20  07:29:09  -7.55  -5.53  -622.198272    1      1      

Converged after 20 iterations.

Dipole moment: (-53.310036, -26.302060, 0.319975) |e|*Ang

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

Kinetic:       +666.749048
Potential:     -823.025239
External:        +0.000000
XC:            -498.154212
Entropy (-ST):   -0.005849
Local:          +32.235055
--------------------------
Free energy:   -622.201196
Extrapolated:  -622.198272

Fermi level: -5.97774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.73608    0.22211
  0   298     -6.63986    0.22193
  0   299     -5.45067    0.00114
  0   300     -5.21962    0.00011

  1   297     -6.71319    0.44416
  1   298     -6.66524    0.44399
  1   299     -5.22279    0.00023
  1   300     -5.22036    0.00023



Forces in eV/Ang:
  0 O    -0.00000    0.00066    2.34133
  1 Ti   -0.00000    0.00088   -3.81727
  2 Ti    0.00000   -0.00066    2.91734
  3 O    -2.48780    0.00018   -0.91457
  4 O     2.48780    0.00018   -0.91457
  5 O     0.00000   -0.00310    1.58644
  6 O     0.00000   -0.00002   -1.47184
  7 Ti    0.00000   -0.00991    1.98818
  8 Ti    0.00000   -0.00317   -1.56185
  9 O    -0.96811   -0.01564    0.24826
 10 O     0.96811   -0.01564    0.24826
 11 O     0.00000   -0.02732   -0.85092
 12 O     0.00000   -0.01479    0.00982
 13 Ti   -0.00000    0.01657   -0.00544
 14 Ti   -0.00000    0.06235   -0.01113
 15 O    -0.01793    0.00560    0.01499
 16 O     0.01793    0.00560    0.01499
 17 O     0.00000   -0.03155    0.00563
 18 O     0.00000   -0.01969    0.00980
 19 Ti   -0.00000    0.01449    0.06265
 20 Ti    0.00000   -0.05900   -0.02335
 21 O     0.02202    0.00384    0.01122
 22 O    -0.02202    0.00384    0.01122
 23 O     0.00000   -0.02237   -0.04151
 24 O     0.00000   -0.00072    2.34288
 25 Ti    0.00000   -0.00619   -3.82176
 26 Ti   -0.00000    0.00004    2.91785
 27 O    -2.48723    0.00016   -0.91436
 28 O     2.48723    0.00016   -0.91436
 29 O     0.00000   -0.00444    1.60786
 30 O     0.00000   -0.00400   -1.47265
 31 Ti    0.00000   -0.00379    1.98390
 32 Ti   -0.00000    0.00359   -1.57427
 33 O    -0.97131   -0.00366    0.25078
 34 O     0.97131   -0.00366    0.25078
 35 O     0.00000   -0.02971   -0.84419
 36 O     0.00000   -0.03140   -0.03258
 37 Ti    0.00000   -0.05534   -0.00384
 38 Ti    0.00000   -0.00449    0.04947
 39 O    -0.00799   -0.01614   -0.00397
 40 O     0.00799   -0.01614   -0.00397
 41 O    -0.00000    0.01742    0.04442
 42 O     0.00000   -0.02217   -0.05138
 43 Ti   -0.00000    0.00610   -0.01487
 44 Ti    0.00000   -0.03690    0.01239
 45 O    -0.02828    0.02612    0.00530
 46 O     0.02828    0.02612    0.00530
 47 O     0.00000   -0.04529    0.06819
 48 O     0.00000   -0.00186    2.34132
 49 Ti   -0.00000    0.00742   -3.82124
 50 Ti   -0.00000    0.00021    2.91826
 51 O    -2.48718   -0.00054   -0.91437
 52 O     2.48718   -0.00054   -0.91437
 53 O     0.00000   -0.00619    1.58664
 54 O     0.00000   -0.00254   -1.47393
 55 Ti   -0.00000    0.00900    1.98950
 56 Ti    0.00000   -0.01434   -1.56981
 57 O    -0.97075   -0.02686    0.24580
 58 O     0.97075   -0.02686    0.24580
 59 O     0.00000   -0.03517   -0.86197
 60 O     0.00000   -0.01934    0.06284
 61 Ti   -0.00000    0.06337   -0.01943
 62 Ti    0.00000   -0.05562   -0.00528
 63 O     0.00789   -0.00438   -0.00977
 64 O    -0.00789   -0.00438   -0.00977
 65 O    -0.00000    0.10107   -0.01362
 66 O    -0.00000    0.01929    0.04966
 67 Ti   -0.00000    0.00950   -0.03066
 68 Ti   -0.00000    0.06377   -0.02638
 69 O    -0.00705   -0.00620    0.02310
 70 O     0.00705   -0.00620    0.02310
 71 O    -0.00000    0.03008   -0.04012
 72 O     0.00000   -0.02246   -0.00511
 73 N    -0.00000    0.18073    0.07712
 74 O    -0.00000    0.00323    0.02598
 75 N     0.00000   -0.07534    0.02237

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.469097   16.688202    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.033882   17.867001    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.458143   18.141478    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304960   -0.020139   17.990961    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252389   -0.020139   17.990961    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.472713   19.292163    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.473479   20.012386    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.050665   21.540858    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.449600   21.111770    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508487   -0.038790   21.481359    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048862   -0.038790   21.481359    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.449993   22.621934    ( 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    4.452787   16.695313    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.954976   17.887890    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.444195   18.143391    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302346    2.963140   17.993773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255004    2.963140   17.993773    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448514   19.313090    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.459952   20.013789    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.932986   21.530706    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.437731   21.150537    ( 0.0000,  0.0000,  0.0000)
  45 O      4.509487    2.935427   21.477072    ( 0.0000,  0.0000,  0.0000)
  46 O      2.047863    2.935427   21.477072    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.434173   22.619154    ( 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    7.428223   16.689395    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.930698   17.894686    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425396   18.144393    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303529    5.945387   17.997619    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253820    5.945387   17.997619    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.433696   19.300402    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443732   20.010555    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915558   21.540616    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.415673   21.127176    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508958    5.929189   21.470143    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048392    5.929189   21.470143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.416942   22.620970    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.066372   25.706064    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.240177   25.390155    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.253746   24.255382    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.055419   24.512337    ( 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  07:37:37  -2.86   +inf  -622.200729    3      1      
iter:   2  07:40:08  -3.59  -3.50  -622.200076    2      1      
iter:   3  07:42:40  -3.70  -3.54  -622.197683    3      1      
iter:   4  07:45:12  -4.32  -3.74  -622.197669    2      1      
iter:   5  07:47:42  -4.24  -3.79  -622.197178    2      1      
iter:   6  07:50:13  -4.14  -3.92  -622.197156    2      1      
iter:   7  07:52:44  -4.84  -4.00  -622.197111    2      1      
iter:   8  07:55:15  -4.95  -4.12  -622.197083    2      1      
iter:   9  07:57:46  -5.07  -4.24  -622.197042    2      1      
iter:  10  08:00:18  -5.55  -4.37  -622.197028    2      1      
iter:  11  08:02:49  -5.81  -4.56  -622.197032    2      1      
iter:  12  08:05:20  -6.13  -4.61  -622.197034    2      1      
iter:  13  08:07:52  -6.32  -4.77  -622.197030    2      1      
iter:  14  08:10:23  -6.66  -4.98  -622.197030    2      1      
iter:  15  08:12:54  -7.06  -5.08  -622.197032    1      1      
iter:  16  08:15:26  -7.02  -5.23  -622.197034    2      1      
iter:  17  08:17:57  -7.40  -5.41  -622.197034    1      1      

Converged after 17 iterations.

Dipole moment: (-53.309798, -26.313277, 0.321309) |e|*Ang

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

Kinetic:       +667.244290
Potential:     -823.415075
External:        +0.000000
XC:            -498.257999
Entropy (-ST):   -0.005848
Local:          +32.234674
--------------------------
Free energy:   -622.199957
Extrapolated:  -622.197034

Fermi level: -5.97668

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.73500    0.22211
  0   298     -6.63861    0.22193
  0   299     -5.44917    0.00113
  0   300     -5.21997    0.00011

  1   297     -6.71195    0.44416
  1   298     -6.66402    0.44398
  1   299     -5.22145    0.00023
  1   300     -5.21887    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00012    2.34153
  1 Ti   -0.00000    0.00202   -3.81911
  2 Ti    0.00000   -0.00028    2.91807
  3 O    -2.48727    0.00014   -0.91446
  4 O     2.48727    0.00014   -0.91446
  5 O     0.00000   -0.00452    1.58885
  6 O     0.00000   -0.00195   -1.47301
  7 Ti    0.00000   -0.01035    1.98970
  8 Ti   -0.00000    0.00557   -1.57783
  9 O    -0.97123   -0.01843    0.25117
 10 O     0.97123   -0.01843    0.25117
 11 O     0.00000   -0.03179   -0.85283
 12 O    -0.00000    0.02149    0.00484
 13 Ti   -0.00000    0.00216    0.03118
 14 Ti   -0.00000    0.04104   -0.00231
 15 O    -0.01089    0.00618    0.00935
 16 O     0.01089    0.00618    0.00935
 17 O     0.00000   -0.00389    0.01492
 18 O    -0.00000    0.05468   -0.02639
 19 Ti   -0.00000    0.02292   -0.02962
 20 Ti    0.00000   -0.01883   -0.01725
 21 O    -0.02837    0.01296    0.01182
 22 O     0.02837    0.01296    0.01182
 23 O    -0.00000    0.07841    0.01712
 24 O     0.00000   -0.00051    2.34240
 25 Ti    0.00000   -0.00337   -3.82037
 26 Ti    0.00000   -0.00004    2.91907
 27 O    -2.48704   -0.00011   -0.91438
 28 O     2.48704   -0.00011   -0.91438
 29 O     0.00000   -0.00424    1.60170
 30 O     0.00000   -0.00388   -1.47479
 31 Ti   -0.00000    0.00375    1.98984
 32 Ti   -0.00000    0.00105   -1.56299
 33 O    -0.97240   -0.01018    0.24965
 34 O     0.97240   -0.01018    0.24965
 35 O     0.00000   -0.02715   -0.85207
 36 O     0.00000   -0.02545    0.01605
 37 Ti   -0.00000    0.01611   -0.01107
 38 Ti    0.00000   -0.03814   -0.00729
 39 O     0.01067   -0.00593    0.01230
 40 O    -0.01067   -0.00593    0.01230
 41 O     0.00000   -0.00576    0.01117
 42 O     0.00000   -0.04134   -0.00949
 43 Ti   -0.00000    0.00745    0.02901
 44 Ti    0.00000   -0.01100   -0.01492
 45 O    -0.00341   -0.01742    0.00849
 46 O     0.00341   -0.01742    0.00849
 47 O     0.00000   -0.07887   -0.02604
 48 O     0.00000   -0.00133    2.34181
 49 Ti   -0.00000    0.00351   -3.82083
 50 Ti    0.00000   -0.00008    2.91902
 51 O    -2.48689   -0.00025   -0.91434
 52 O     2.48689   -0.00025   -0.91434
 53 O     0.00000   -0.00535    1.59279
 54 O     0.00000   -0.00083   -1.47552
 55 Ti   -0.00000    0.00212    1.99461
 56 Ti    0.00000   -0.02084   -1.58861
 57 O    -0.97295   -0.01962    0.24594
 58 O     0.97295   -0.01962    0.24594
 59 O     0.00000   -0.03344   -0.86524
 60 O     0.00000   -0.01844    0.01998
 61 Ti    0.00000   -0.01081    0.00358
 62 Ti    0.00000   -0.00619    0.00101
 63 O    -0.00231   -0.01306   -0.00075
 64 O     0.00231   -0.01306   -0.00075
 65 O    -0.00000    0.09039   -0.02466
 66 O     0.00000   -0.02765    0.04210
 67 Ti    0.00000   -0.00814   -0.00199
 68 Ti   -0.00000    0.00802   -0.03122
 69 O     0.02706    0.02477    0.03084
 70 O    -0.02706    0.02477    0.03084
 71 O     0.00000   -0.03926    0.01494
 72 O    -0.00000    0.10499   -0.03657
 73 N     0.00000   -0.31559    0.38425
 74 O    -0.00000    0.04419   -0.07087
 75 N    -0.00000    0.22721   -0.10566

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.467441   16.687496    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.032861   17.864676    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.458051   18.141342    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304666   -0.020255   17.990911    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252683   -0.020255   17.990911    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.470897   19.291501    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.471249   20.013584    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.050205   21.542893    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.447202   21.110799    ( 0.0000,  0.0000,  0.0000)
  21 O      4.509193   -0.038540   21.481554    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048157   -0.038540   21.481554    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.448398   22.620370    ( 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    4.451859   16.693378    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.954359   17.888231    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.446042   18.145514    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301596    2.962627   17.992034    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255753    2.962627   17.992034    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.449555   19.313888    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.460628   20.014063    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.933773   21.529718    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.437530   21.151873    ( 0.0000,  0.0000,  0.0000)
  45 O      4.509564    2.936605   21.477088    ( 0.0000,  0.0000,  0.0000)
  46 O      2.047785    2.936605   21.477088    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.435320   22.621374    ( 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    7.427228   16.690961    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.932231   17.893303    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425240   18.144900    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304041    5.946078   17.996206    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253308    5.946078   17.996206    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.436588   19.300712    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.444978   20.010040    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915895   21.540300    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416746   21.126762    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508366    5.929126   21.469583    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048984    5.929126   21.469583    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.417483   22.619931    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.073985   25.705371    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.242920   25.387495    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.252873   24.250901    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.056143   24.501361    ( 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  08:52:09  -2.86   +inf  -622.199318    3      1      
iter:   2  08:54:41  -3.51  -3.52  -622.198120    2      1      
iter:   3  08:57:14  -3.45  -3.57  -622.195258    3      1      
iter:   4  08:59:46  -4.21  -3.77  -622.195372    2      1      
iter:   5  09:02:17  -4.12  -3.81  -622.194999    2      1      
iter:   6  09:04:49  -4.10  -3.94  -622.194952    2      1      
iter:   7  09:07:21  -4.74  -4.06  -622.194920    2      1      
iter:   8  09:09:53  -4.87  -4.19  -622.194898    2      1      
iter:   9  09:12:25  -5.31  -4.40  -622.194854    2      1      
iter:  10  09:14:57  -5.62  -4.52  -622.194852    2      1      
iter:  11  09:17:29  -5.88  -4.65  -622.194865    1      1      
iter:  12  09:20:01  -6.14  -4.65  -622.194866    1      1      
iter:  13  09:22:33  -6.68  -4.77  -622.194860    1      1      
iter:  14  09:25:05  -6.54  -4.86  -622.194853    1      1      
iter:  15  09:27:35  -6.97  -5.11  -622.194854    1      1      
iter:  16  09:30:03  -7.13  -5.21  -622.194853    2      1      
iter:  17  09:32:31  -7.25  -5.27  -622.194851    1      1      
iter:  18  09:34:59  -7.64  -5.31  -622.194852    1      1      

Converged after 18 iterations.

Dipole moment: (-53.309483, -26.406938, 0.327149) |e|*Ang

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

Kinetic:       +667.680821
Potential:     -823.765984
External:        +0.000000
XC:            -498.340170
Entropy (-ST):   -0.005875
Local:          +32.233419
--------------------------
Free energy:   -622.197790
Extrapolated:  -622.194852

Fermi level: -5.97134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.72963    0.22211
  0   298     -6.63319    0.22193
  0   299     -5.44360    0.00113
  0   300     -5.21736    0.00012

  1   297     -6.70655    0.44416
  1   298     -6.65861    0.44398
  1   299     -5.21615    0.00023
  1   300     -5.21330    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00078    2.34141
  1 Ti   -0.00000    0.00350   -3.82138
  2 Ti    0.00000   -0.00005    2.91827
  3 O    -2.48679    0.00007   -0.91470
  4 O     2.48679    0.00007   -0.91470
  5 O     0.00000   -0.00569    1.58935
  6 O     0.00000   -0.00339   -1.47412
  7 Ti    0.00000   -0.01156    1.99045
  8 Ti   -0.00000    0.01293   -1.59074
  9 O    -0.97383   -0.02198    0.25311
 10 O     0.97383   -0.02198    0.25311
 11 O     0.00000   -0.03586   -0.85491
 12 O    -0.00000    0.05547    0.00983
 13 Ti    0.00000   -0.01089    0.05793
 14 Ti   -0.00000    0.03841    0.00119
 15 O    -0.00633    0.00690    0.00397
 16 O     0.00633    0.00690    0.00397
 17 O    -0.00000    0.02074    0.01390
 18 O    -0.00000    0.10169   -0.05765
 19 Ti   -0.00000    0.02448   -0.08583
 20 Ti   -0.00000    0.02671   -0.00672
 21 O    -0.05367    0.01723    0.01195
 22 O     0.05367    0.01723    0.01195
 23 O    -0.00000    0.14195    0.05843
 24 O     0.00000   -0.00022    2.34188
 25 Ti    0.00000   -0.00171   -3.81993
 26 Ti    0.00000   -0.00012    2.91957
 27 O    -2.48686   -0.00030   -0.91474
 28 O     2.48686   -0.00030   -0.91474
 29 O     0.00000   -0.00398    1.59699
 30 O     0.00000   -0.00378   -1.47662
 31 Ti   -0.00000    0.00964    1.99429
 32 Ti    0.00000   -0.00209   -1.55977
 33 O    -0.97318   -0.01455    0.24819
 34 O     0.97318   -0.01455    0.24819
 35 O     0.00000   -0.02484   -0.85882
 36 O     0.00000   -0.01370    0.05428
 37 Ti   -0.00000    0.05765   -0.01504
 38 Ti    0.00000   -0.06820   -0.05325
 39 O     0.02658    0.00404    0.02611
 40 O    -0.02658    0.00404    0.02611
 41 O     0.00000   -0.02843   -0.01810
 42 O     0.00000   -0.05587   -0.00077
 43 Ti   -0.00000    0.00243    0.05810
 44 Ti    0.00000   -0.00536   -0.04020
 45 O     0.00324   -0.04326    0.00483
 46 O    -0.00324   -0.04326    0.00483
 47 O     0.00000   -0.09780   -0.08074
 48 O     0.00000   -0.00101    2.34207
 49 Ti   -0.00000    0.00040   -3.82170
 50 Ti    0.00000   -0.00020    2.91930
 51 O    -2.48655   -0.00002   -0.91464
 52 O     2.48655   -0.00002   -0.91464
 53 O     0.00000   -0.00490    1.59850
 54 O    -0.00000    0.00042   -1.47722
 55 Ti    0.00000   -0.00229    1.99886
 56 Ti    0.00000   -0.02542   -1.60497
 57 O    -0.97537   -0.01412    0.24610
 58 O     0.97537   -0.01412    0.24610
 59 O     0.00000   -0.03145   -0.87065
 60 O     0.00000   -0.01324   -0.01892
 61 Ti    0.00000   -0.05775    0.02719
 62 Ti   -0.00000    0.02330   -0.00278
 63 O    -0.01031   -0.02249    0.00763
 64 O     0.01031   -0.02249    0.00763
 65 O    -0.00000    0.05561   -0.04304
 66 O     0.00000   -0.05606    0.04452
 67 Ti    0.00000   -0.01437    0.01795
 68 Ti    0.00000   -0.03109   -0.03472
 69 O     0.04755    0.04106    0.03253
 70 O    -0.04755    0.04106    0.03253
 71 O     0.00000   -0.06871    0.04836
 72 O     0.00000   -0.19385    0.00184
 73 N    -0.00000    0.04574    0.24627
 74 O    -0.00000    0.22264   -0.13488
 75 N     0.00000   -0.13709   -0.01438

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.467231   16.687287    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.032064   17.865143    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.458511   18.141377    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304206   -0.020278   17.991379    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253143   -0.020278   17.991379    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.469892   19.291269    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.471399   20.013538    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.049432   21.543062    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.446076   21.110333    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508813   -0.038064   21.482001    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048536   -0.038064   21.482001    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.449689   22.620254    ( 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    4.450859   16.693173    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.954820   17.888095    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.446040   18.146222    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301575    2.962104   17.991694    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255774    2.962104   17.991694    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.449641   19.314591    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.460080   20.014269    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.934289   21.529768    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.437249   21.152223    ( 0.0000,  0.0000,  0.0000)
  45 O      4.509603    2.936597   21.477257    ( 0.0000,  0.0000,  0.0000)
  46 O      2.047746    2.936597   21.477257    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.434363   22.621469    ( 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    7.426184   16.692275    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.932494   17.892797    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425534   18.145506    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304242    5.945850   17.995755    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253107    5.945850   17.995755    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.440103   19.300200    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.444778   20.010443    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915809   21.540515    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416927   21.126159    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508699    5.929901   21.470441    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048650    5.929901   21.470441    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.416704   22.619909    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.073639   25.702092    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.245196   25.393572    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.255035   24.249185    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.054886   24.497654    ( 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  09:49:14  -3.06   +inf  -622.202722    4      1      
iter:   2  09:51:46  -3.71  -3.51  -622.201156    2      1      
iter:   3  09:54:17  -3.61  -3.57  -622.197551    3      1      
iter:   4  09:56:50  -4.36  -3.83  -622.197798    2      1      
iter:   5  09:59:22  -4.22  -3.95  -622.197230    2      1      
iter:   6  10:01:54  -4.18  -4.09  -622.197025    2      1      
iter:   7  10:04:25  -4.79  -4.12  -622.196917    2      1      
iter:   8  10:06:57  -4.82  -4.22  -622.196884    2      1      
iter:   9  10:09:28  -5.18  -4.32  -622.196905    2      1      
iter:  10  10:12:00  -5.66  -4.42  -622.196883    2      1      
iter:  11  10:14:31  -5.67  -4.61  -622.196886    2      1      
iter:  12  10:17:03  -6.29  -4.59  -622.196877    2      1      
iter:  13  10:19:35  -6.27  -4.73  -622.196870    2      1      
iter:  14  10:22:07  -6.46  -5.10  -622.196868    2      1      
iter:  15  10:24:38  -7.03  -5.16  -622.196868    2      1      
iter:  16  10:27:10  -7.36  -5.30  -622.196868    1      1      
iter:  17  10:29:42  -7.37  -5.37  -622.196870    1      1      
iter:  18  10:32:14  -7.78  -5.47  -622.196870    1      1      

Converged after 18 iterations.

Dipole moment: (-53.309325, -26.565537, 0.329582) |e|*Ang

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

Kinetic:       +667.211441
Potential:     -823.447658
External:        +0.000000
XC:            -498.186539
Entropy (-ST):   -0.005873
Local:          +32.228822
--------------------------
Free energy:   -622.199806
Extrapolated:  -622.196870

Fermi level: -5.96901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.72747    0.22211
  0   298     -6.63099    0.22193
  0   299     -5.44115    0.00113
  0   300     -5.21446    0.00012

  1   297     -6.70433    0.44416
  1   298     -6.65645    0.44399
  1   299     -5.21360    0.00023
  1   300     -5.21086    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00096    2.34169
  1 Ti   -0.00000    0.00454   -3.82101
  2 Ti   -0.00000    0.00008    2.91938
  3 O    -2.48653    0.00001   -0.91472
  4 O     2.48653    0.00001   -0.91472
  5 O     0.00000   -0.00588    1.58852
  6 O     0.00000   -0.00367   -1.47547
  7 Ti    0.00000   -0.01227    1.99330
  8 Ti   -0.00000    0.01436   -1.58959
  9 O    -0.97563   -0.02410    0.25428
 10 O     0.97563   -0.02410    0.25428
 11 O     0.00000   -0.03657   -0.85705
 12 O    -0.00000    0.06585    0.01261
 13 Ti    0.00000   -0.01623    0.05577
 14 Ti   -0.00000    0.02745   -0.00102
 15 O    -0.00325    0.00476    0.00014
 16 O     0.00325    0.00476    0.00014
 17 O    -0.00000    0.03168    0.00699
 18 O    -0.00000    0.09427   -0.05289
 19 Ti   -0.00000    0.01496   -0.07707
 20 Ti   -0.00000    0.05361    0.00324
 21 O    -0.03857    0.01077    0.01102
 22 O     0.03857    0.01077    0.01102
 23 O    -0.00000    0.10622    0.06111
 24 O     0.00000   -0.00001    2.34220
 25 Ti    0.00000   -0.00187   -3.81890
 26 Ti    0.00000   -0.00023    2.92077
 27 O    -2.48666   -0.00031   -0.91481
 28 O     2.48666   -0.00031   -0.91481
 29 O     0.00000   -0.00386    1.59675
 30 O     0.00000   -0.00367   -1.47815
 31 Ti   -0.00000    0.01065    1.99676
 32 Ti    0.00000   -0.00385   -1.56255
 33 O    -0.97371   -0.01460    0.24762
 34 O     0.97371   -0.01460    0.24762
 35 O     0.00000   -0.02532   -0.86092
 36 O    -0.00000    0.00144    0.06149
 37 Ti   -0.00000    0.04922   -0.01377
 38 Ti    0.00000   -0.06516   -0.06233
 39 O     0.02906    0.01030    0.02990
 40 O    -0.02906    0.01030    0.02990
 41 O     0.00000   -0.03403   -0.02679
 42 O     0.00000   -0.04469   -0.00860
 43 Ti   -0.00000    0.00109    0.05034
 44 Ti    0.00000   -0.00989   -0.03474
 45 O    -0.00364   -0.04308   -0.00156
 46 O     0.00364   -0.04308   -0.00156
 47 O     0.00000   -0.07895   -0.07856
 48 O     0.00000   -0.00105    2.34259
 49 Ti    0.00000   -0.00045   -3.82150
 50 Ti    0.00000   -0.00022    2.92034
 51 O    -2.48626    0.00005   -0.91465
 52 O     2.48626    0.00005   -0.91465
 53 O     0.00000   -0.00509    1.60093
 54 O    -0.00000    0.00048   -1.47858
 55 Ti    0.00000   -0.00247    2.00241
 56 Ti    0.00000   -0.02529   -1.60485
 57 O    -0.97736   -0.01344    0.24700
 58 O     0.97736   -0.01344    0.24700
 59 O     0.00000   -0.03118   -0.87282
 60 O     0.00000   -0.00346   -0.03888
 61 Ti    0.00000   -0.05676    0.03377
 62 Ti   -0.00000    0.02748   -0.00944
 63 O    -0.01184   -0.02432    0.01442
 64 O     0.01184   -0.02432    0.01442
 65 O     0.00000   -0.00717   -0.04321
 66 O     0.00000   -0.05432    0.04352
 67 Ti    0.00000   -0.01238    0.02328
 68 Ti    0.00000   -0.04177   -0.02695
 69 O     0.03780    0.03356    0.02339
 70 O    -0.03780    0.03356    0.02339
 71 O     0.00000   -0.04499    0.04546
 72 O     0.00000   -0.15234    0.02945
 73 N    -0.00000    0.08183    0.05909
 74 O    -0.00000    0.00975   -0.07967
 75 N     0.00000   -0.00110    0.06438

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.468765   16.687462    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.032061   17.866651    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.459703   18.141214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303830   -0.019962   17.991556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253519   -0.019962   17.991556    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.470144   19.291206    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.473670   20.012196    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.048807   21.541512    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.446626   21.109979    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507875   -0.037605   21.482292    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049474   -0.037605   21.482292    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.452591   22.621303    ( 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    4.450371   16.694343    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.955795   17.887612    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.444440   18.145236    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302237    2.962150   17.992365    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255113    2.962150   17.992365    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.449089   19.314495    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.458711   20.013725    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.934410   21.530733    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.436789   21.151643    ( 0.0000,  0.0000,  0.0000)
  45 O      4.509345    2.935666   21.477176    ( 0.0000,  0.0000,  0.0000)
  46 O      2.048004    2.935666   21.477176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.431779   22.619876    ( 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    7.425570   16.692225    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.931591   17.893313    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425958   18.145370    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304097    5.945221   17.995931    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253252    5.945221   17.995931    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.442276   19.298661    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443588   20.011765    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915461   21.540705    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416473   21.125018    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509670    5.931048   21.471411    ( 0.0000,  0.0000,  0.0000)
  70 O      2.047680    5.931048   21.471411    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.415494   22.620503    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.071960   25.699211    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.246000   25.399329    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.255373   24.244557    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.056640   24.496062    ( 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  10:44:44  -3.05   +inf  -622.203440    4      1      
iter:   2  10:47:16  -3.71  -3.53  -622.202250    2      1      
iter:   3  10:49:48  -3.70  -3.58  -622.199095    3      1      
iter:   4  10:52:21  -4.38  -3.81  -622.199212    2      1      
iter:   5  10:54:53  -4.24  -3.88  -622.198828    2      1      
iter:   6  10:57:25  -4.30  -3.99  -622.198645    2      1      
iter:   7  10:59:57  -4.84  -4.04  -622.198520    2      1      
iter:   8  11:02:28  -4.74  -4.17  -622.198491    2      1      
iter:   9  11:05:00  -5.25  -4.31  -622.198515    2      1      
iter:  10  11:07:32  -5.67  -4.45  -622.198502    1      1      
iter:  11  11:10:02  -6.00  -4.59  -622.198495    2      1      
iter:  12  11:12:33  -6.25  -4.67  -622.198494    2      1      
iter:  13  11:15:05  -6.44  -4.76  -622.198492    2      1      
iter:  14  11:17:36  -6.78  -5.05  -622.198489    1      1      
iter:  15  11:20:08  -6.97  -5.13  -622.198489    1      1      
iter:  16  11:22:39  -7.22  -5.27  -622.198488    2      1      
iter:  17  11:25:11  -7.60  -5.45  -622.198487    1      1      

Converged after 17 iterations.

Dipole moment: (-53.309451, -26.722619, 0.325348) |e|*Ang

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

Kinetic:       +666.779032
Potential:     -823.137175
External:        +0.000000
XC:            -498.065104
Entropy (-ST):   -0.005884
Local:          +32.227702
--------------------------
Free energy:   -622.201429
Extrapolated:  -622.198487

Fermi level: -5.97268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.73130    0.22211
  0   298     -6.63487    0.22193
  0   299     -5.44520    0.00113
  0   300     -5.21689    0.00012

  1   297     -6.70822    0.44416
  1   298     -6.66031    0.44399
  1   299     -5.21757    0.00023
  1   300     -5.21491    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00069    2.34173
  1 Ti   -0.00000    0.00441   -3.82110
  2 Ti    0.00000   -0.00003    2.91856
  3 O    -2.48677   -0.00004   -0.91481
  4 O     2.48677   -0.00004   -0.91481
  5 O     0.00000   -0.00518    1.58746
  6 O     0.00000   -0.00320   -1.47499
  7 Ti    0.00000   -0.01129    1.99268
  8 Ti   -0.00000    0.01168   -1.58112
  9 O    -0.97497   -0.02355    0.25387
 10 O     0.97497   -0.02355    0.25387
 11 O     0.00000   -0.03366   -0.85869
 12 O    -0.00000    0.04509    0.00735
 13 Ti    0.00000   -0.00972    0.03255
 14 Ti   -0.00000    0.00661   -0.00308
 15 O    -0.00187    0.00087    0.00027
 16 O     0.00187    0.00087    0.00027
 17 O    -0.00000    0.02815   -0.00021
 18 O    -0.00000    0.04057   -0.01830
 19 Ti   -0.00000    0.00146   -0.02361
 20 Ti   -0.00000    0.04648    0.01083
 21 O    -0.00371   -0.00111    0.00697
 22 O     0.00371   -0.00111    0.00697
 23 O    -0.00000    0.01944    0.02725
 24 O     0.00000   -0.00002    2.34259
 25 Ti    0.00000   -0.00331   -3.82022
 26 Ti    0.00000   -0.00024    2.91983
 27 O    -2.48675   -0.00021   -0.91487
 28 O     2.48675   -0.00021   -0.91487
 29 O     0.00000   -0.00394    1.60005
 30 O     0.00000   -0.00347   -1.47747
 31 Ti   -0.00000    0.00783    1.99384
 32 Ti    0.00000   -0.00364   -1.56887
 33 O    -0.97310   -0.01138    0.24741
 34 O     0.97310   -0.01138    0.24741
 35 O     0.00000   -0.02755   -0.85985
 36 O    -0.00000    0.01144    0.03810
 37 Ti   -0.00000    0.01144   -0.00767
 38 Ti    0.00000   -0.03307   -0.03786
 39 O     0.01783    0.00980    0.02174
 40 O    -0.01783    0.00980    0.02174
 41 O     0.00000   -0.02094   -0.00998
 42 O     0.00000   -0.01413   -0.01311
 43 Ti    0.00000   -0.00578    0.01316
 44 Ti    0.00000   -0.01317   -0.01740
 45 O    -0.01125   -0.01864   -0.00643
 46 O     0.01125   -0.01864   -0.00643
 47 O     0.00000   -0.02348   -0.02940
 48 O     0.00000   -0.00131    2.34261
 49 Ti   -0.00000    0.00110   -3.82269
 50 Ti    0.00000   -0.00010    2.91936
 51 O    -2.48637    0.00000   -0.91471
 52 O     2.48637    0.00000   -0.91471
 53 O     0.00000   -0.00562    1.59934
 54 O     0.00000   -0.00017   -1.47748
 55 Ti    0.00000   -0.00069    2.00035
 56 Ti    0.00000   -0.02280   -1.59529
 57 O    -0.97692   -0.01685    0.24714
 58 O     0.97692   -0.01685    0.24714
 59 O     0.00000   -0.03216   -0.86980
 60 O    -0.00000    0.00347   -0.03123
 61 Ti    0.00000   -0.02449    0.02150
 62 Ti   -0.00000    0.01347   -0.00760
 63 O    -0.00796   -0.01720    0.01587
 64 O     0.00796   -0.01720    0.01587
 65 O     0.00000   -0.05050   -0.01657
 66 O     0.00000   -0.02937    0.02350
 67 Ti   -0.00000    0.00175    0.01649
 68 Ti    0.00000   -0.02499   -0.00936
 69 O     0.00787    0.00997    0.01064
 70 O    -0.00787    0.00997    0.01064
 71 O    -0.00000    0.00161    0.01503
 72 O     0.00000   -0.10092    0.02309
 73 N    -0.00000    0.27800   -0.16401
 74 O    -0.00000    0.00077   -0.02259
 75 N     0.00000   -0.23169    0.22304

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.470911   16.687835    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.032181   17.867697    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.461606   18.140804    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303447   -0.019625   17.991521    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253902   -0.019625   17.991521    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.470805   19.291049    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.476348   20.010581    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.048212   21.540168    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.447589   21.109528    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507223   -0.037159   21.482676    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050127   -0.037159   21.482676    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455310   22.622444    ( 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    4.450105   16.695692    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.956606   17.887161    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.442627   18.143930    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303059    2.962393   17.992959    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254290    2.962393   17.992959    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.448344   19.314191    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.457221   20.012420    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.934479   21.531824    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.435877   21.150908    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508662    2.934838   21.476956    ( 0.0000,  0.0000,  0.0000)
  46 O      2.048688    2.934838   21.476956    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.428820   22.618670    ( 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    7.425060   16.691603    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.930869   17.894082    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.426232   18.144818    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303877    5.944514   17.996002    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253472    5.944514   17.996002    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.443395   19.296758    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442364   20.013756    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915446   21.540923    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416104   21.123527    ( 0.0000,  0.0000,  0.0000)
  69 O      4.510625    5.932068   21.472051    ( 0.0000,  0.0000,  0.0000)
  70 O      2.046725    5.932068   21.472051    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.414932   22.621073    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.071114   25.697388    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.251809   25.398701    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.256242   24.237297    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.054152   24.494583    ( 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  12:14:14  -3.09   +inf  -622.199976    3      1      
iter:   2  12:16:45  -3.78  -3.60  -622.199715    2      1      
iter:   3  12:19:17  -3.91  -3.63  -622.198480    2      1      
iter:   4  12:21:50  -4.39  -3.81  -622.198381    2      1      
iter:   5  12:24:23  -4.40  -3.89  -622.198127    2      1      
iter:   6  12:26:54  -4.53  -4.04  -622.198062    2      1      
iter:   7  12:29:26  -5.00  -4.12  -622.197998    2      1      
iter:   8  12:31:58  -5.32  -4.29  -622.197995    2      1      
iter:   9  12:34:30  -5.55  -4.43  -622.198022    2      1      
iter:  10  12:37:01  -5.88  -4.56  -622.198012    2      1      
iter:  11  12:39:32  -6.44  -4.73  -622.198011    1      1      
iter:  12  12:42:03  -6.59  -4.76  -622.198007    1      1      
iter:  13  12:44:35  -6.76  -4.90  -622.198007    2      1      
iter:  14  12:47:08  -7.12  -5.11  -622.198007    1      1      
iter:  15  12:49:40  -7.33  -5.12  -622.198007    1      1      
iter:  16  12:52:12  -7.32  -5.16  -622.198004    2      1      
iter:  17  12:54:44  -7.56  -5.32  -622.198004    1      1      

Converged after 17 iterations.

Dipole moment: (-53.309672, -26.867126, 0.320601) |e|*Ang

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

Kinetic:       +666.334868
Potential:     -822.812665
External:        +0.000000
XC:            -497.943684
Entropy (-ST):   -0.005863
Local:          +32.226408
--------------------------
Free energy:   -622.200935
Extrapolated:  -622.198004

Fermi level: -5.97734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.73564    0.22211
  0   298     -6.63928    0.22193
  0   299     -5.44976    0.00113
  0   300     -5.21897    0.00011

  1   297     -6.71263    0.44416
  1   298     -6.66469    0.44398
  1   299     -5.22198    0.00023
  1   300     -5.21947    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00039    2.34164
  1 Ti   -0.00000    0.00375   -3.82047
  2 Ti    0.00000   -0.00010    2.91782
  3 O    -2.48708   -0.00009   -0.91470
  4 O     2.48708   -0.00009   -0.91470
  5 O     0.00000   -0.00444    1.58727
  6 O     0.00000   -0.00298   -1.47394
  7 Ti    0.00000   -0.00964    1.99140
  8 Ti   -0.00000    0.00966   -1.57335
  9 O    -0.97397   -0.02194    0.25405
 10 O     0.97397   -0.02194    0.25405
 11 O     0.00000   -0.03033   -0.85994
 12 O    -0.00000    0.00830   -0.00520
 13 Ti    0.00000   -0.00216    0.00936
 14 Ti    0.00000   -0.02537   -0.00170
 15 O     0.00175   -0.00323    0.00114
 16 O    -0.00175   -0.00323    0.00114
 17 O    -0.00000    0.01682   -0.00290
 18 O     0.00000   -0.02262    0.01797
 19 Ti    0.00000   -0.01321    0.01872
 20 Ti   -0.00000    0.02602    0.01415
 21 O     0.01963   -0.01002    0.00167
 22 O    -0.01963   -0.01002    0.00167
 23 O     0.00000   -0.04544    0.00206
 24 O     0.00000   -0.00011    2.34276
 25 Ti    0.00000   -0.00444   -3.82094
 26 Ti    0.00000   -0.00024    2.91910
 27 O    -2.48691   -0.00015   -0.91472
 28 O     2.48691   -0.00015   -0.91472
 29 O     0.00000   -0.00409    1.60342
 30 O     0.00000   -0.00325   -1.47636
 31 Ti   -0.00000    0.00574    1.99054
 32 Ti    0.00000   -0.00272   -1.57138
 33 O    -0.97229   -0.00858    0.24732
 34 O     0.97229   -0.00858    0.24732
 35 O     0.00000   -0.03005   -0.85977
 36 O    -0.00000    0.01840    0.01199
 37 Ti    0.00000   -0.01582   -0.00108
 38 Ti   -0.00000    0.00663   -0.01349
 39 O     0.00294    0.00671    0.01233
 40 O    -0.00294    0.00671    0.01233
 41 O     0.00000   -0.00492    0.00976
 42 O    -0.00000    0.01600    0.00065
 43 Ti    0.00000   -0.01043   -0.02519
 44 Ti    0.00000   -0.00047    0.00903
 45 O    -0.00588   -0.00115   -0.00886
 46 O     0.00588   -0.00115   -0.00886
 47 O    -0.00000    0.04402    0.00796
 48 O     0.00000   -0.00150    2.34237
 49 Ti   -0.00000    0.00287   -3.82287
 50 Ti    0.00000   -0.00004    2.91842
 51 O    -2.48659   -0.00000   -0.91457
 52 O     2.48659   -0.00000   -0.91457
 53 O     0.00000   -0.00600    1.59695
 54 O     0.00000   -0.00057   -1.47564
 55 Ti    0.00000   -0.00030    1.99779
 56 Ti    0.00000   -0.02153   -1.58525
 57 O    -0.97574   -0.02031    0.24702
 58 O     0.97574   -0.02031    0.24702
 59 O     0.00000   -0.03310   -0.86438
 60 O    -0.00000    0.01054   -0.01764
 61 Ti    0.00000   -0.00001    0.00518
 62 Ti   -0.00000    0.00252    0.00271
 63 O    -0.00387   -0.00669    0.01694
 64 O     0.00387   -0.00669    0.01694
 65 O     0.00000   -0.06945    0.01784
 66 O     0.00000   -0.00234   -0.01645
 67 Ti   -0.00000    0.01149    0.01125
 68 Ti    0.00000   -0.01303    0.01391
 69 O    -0.01856   -0.00780   -0.00119
 70 O     0.01856   -0.00780   -0.00119
 71 O    -0.00000    0.03156   -0.00741
 72 O    -0.00000    0.28784   -0.01456
 73 N     0.00000   -0.37440    0.04133
 74 O     0.00000   -0.26553   -0.00012
 75 N    -0.00000    0.33041    0.03886

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.471522   16.688096    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.032105   17.867778    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.462393   18.140609    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303339   -0.019717   17.991584    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254010   -0.019717   17.991584    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471142   19.291052    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.476781   20.010363    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.048117   21.540509    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.447944   21.109548    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507467   -0.037105   21.482991    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049882   -0.037105   21.482991    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455405   22.622700    ( 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    4.450203   16.696065    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.956512   17.887148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.442330   18.143618    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303271    2.962420   17.993042    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254079    2.962420   17.993042    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.447972   19.314301    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.456948   20.011713    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.934467   21.531896    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.435348   21.150836    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508206    2.934851   21.476910    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049144    2.934851   21.476910    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.428358   22.619076    ( 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    7.425048   16.691300    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.931133   17.894332    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.426105   18.144641    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303784    5.944189   17.996049    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253565    5.944189   17.996049    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.442662   19.296460    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442176   20.014535    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915846   21.541211    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.416107   21.123257    ( 0.0000,  0.0000,  0.0000)
  69 O      4.510636    5.932070   21.472141    ( 0.0000,  0.0000,  0.0000)
  70 O      2.046713    5.932070   21.472141    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.415574   22.621175    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.073892   25.697522    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.250320   25.396878    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.254396   24.236062    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.055697   24.494125    ( 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  13:03:44  -3.65   +inf  -622.201306    3      1      
iter:   2  13:06:16  -4.34  -3.73  -622.200804    2      1      
iter:   3  13:08:48  -4.32  -3.79  -622.199731    3      1      
iter:   4  13:11:20  -5.01  -4.05  -622.199730    2      1      
iter:   5  13:13:52  -4.72  -4.11  -622.199333    3      1      
iter:   6  13:16:24  -4.85  -4.25  -622.199338    2      1      
iter:   7  13:18:56  -5.31  -4.31  -622.199333    2      1      
iter:   8  13:21:28  -5.46  -4.45  -622.199316    2      1      
iter:   9  13:24:00  -5.99  -4.50  -622.199291    2      1      
iter:  10  13:26:31  -6.07  -4.67  -622.199297    1      1      
iter:  11  13:29:04  -6.46  -4.84  -622.199297    2      1      
iter:  12  13:31:35  -6.70  -4.87  -622.199295    2      1      
iter:  13  13:34:08  -7.01  -4.96  -622.199299    2      1      
iter:  14  13:36:40  -7.37  -5.19  -622.199299    1      1      
iter:  15  13:39:11  -7.36  -5.25  -622.199300    1      1      
iter:  16  13:41:44  -7.64  -5.29  -622.199300    2      1      

Converged after 16 iterations.

Dipole moment: (-53.309800, -26.864416, 0.320186) |e|*Ang

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

Kinetic:       +666.745162
Potential:     -823.110222
External:        +0.000000
XC:            -498.060953
Entropy (-ST):   -0.005850
Local:          +32.229638
--------------------------
Free energy:   -622.202225
Extrapolated:  -622.199300

Fermi level: -5.97716

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.73605    0.22211
  0   298     -6.63964    0.22193
  0   299     -5.45006    0.00114
  0   300     -5.21722    0.00011

  1   297     -6.71297    0.44416
  1   298     -6.66509    0.44399
  1   299     -5.22205    0.00023
  1   300     -5.21977    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00034    2.34162
  1 Ti   -0.00000    0.00341   -3.81953
  2 Ti    0.00000   -0.00006    2.91883
  3 O    -2.48710   -0.00006   -0.91438
  4 O     2.48710   -0.00006   -0.91438
  5 O     0.00000   -0.00429    1.58782
  6 O     0.00000   -0.00304   -1.47411
  7 Ti    0.00000   -0.00953    1.99228
  8 Ti   -0.00000    0.00964   -1.57218
  9 O    -0.97393   -0.02098    0.25458
 10 O     0.97393   -0.02098    0.25458
 11 O     0.00000   -0.02989   -0.85955
 12 O     0.00000   -0.00840   -0.01192
 13 Ti    0.00000   -0.00259    0.00756
 14 Ti    0.00000   -0.03860    0.00310
 15 O     0.00535   -0.00372    0.00132
 16 O    -0.00535   -0.00372    0.00132
 17 O    -0.00000    0.00949   -0.00132
 18 O     0.00000   -0.02933    0.02202
 19 Ti    0.00000   -0.01164    0.01212
 20 Ti   -0.00000    0.01419    0.01794
 21 O     0.01108   -0.01027   -0.00071
 22 O    -0.01108   -0.01027   -0.00071
 23 O     0.00000   -0.04162    0.00118
 24 O     0.00000   -0.00019    2.34272
 25 Ti    0.00000   -0.00427   -3.82018
 26 Ti    0.00000   -0.00024    2.92019
 27 O    -2.48689   -0.00017   -0.91437
 28 O     2.48689   -0.00017   -0.91437
 29 O     0.00000   -0.00421    1.60352
 30 O     0.00000   -0.00335   -1.47667
 31 Ti   -0.00000    0.00624    1.99107
 32 Ti    0.00000   -0.00196   -1.56714
 33 O    -0.97225   -0.00872    0.24755
 34 O     0.97225   -0.00872    0.24755
 35 O     0.00000   -0.03075   -0.86123
 36 O    -0.00000    0.01759    0.00547
 37 Ti    0.00000   -0.00786    0.00138
 38 Ti   -0.00000    0.01613   -0.00988
 39 O    -0.00179    0.00406    0.00981
 40 O     0.00179    0.00406    0.00981
 41 O     0.00000   -0.00135    0.01250
 42 O    -0.00000    0.02019    0.01919
 43 Ti    0.00000   -0.00892   -0.02319
 44 Ti   -0.00000    0.01397    0.01002
 45 O     0.00734   -0.00207   -0.00583
 46 O    -0.00734   -0.00207   -0.00583
 47 O    -0.00000    0.05570   -0.00111
 48 O     0.00000   -0.00145    2.34224
 49 Ti   -0.00000    0.00303   -3.82181
 50 Ti    0.00000   -0.00008    2.91936
 51 O    -2.48662   -0.00001   -0.91426
 52 O     2.48662   -0.00001   -0.91426
 53 O     0.00000   -0.00592    1.59613
 54 O     0.00000   -0.00040   -1.47560
 55 Ti    0.00000   -0.00092    1.99871
 56 Ti    0.00000   -0.02220   -1.58269
 57 O    -0.97538   -0.02069    0.24696
 58 O     0.97538   -0.02069    0.24696
 59 O     0.00000   -0.03330   -0.86286
 60 O    -0.00000    0.01365   -0.01181
 61 Ti    0.00000   -0.00543    0.00230
 62 Ti   -0.00000    0.00445    0.01201
 63 O    -0.00323   -0.00217    0.01668
 64 O     0.00323   -0.00217    0.01668
 65 O     0.00000   -0.05413    0.02262
 66 O     0.00000   -0.00053   -0.03676
 67 Ti   -0.00000    0.00613    0.01207
 68 Ti    0.00000   -0.01486    0.02277
 69 O    -0.01839   -0.00789   -0.00068
 70 O     0.01839   -0.00789   -0.00068
 71 O    -0.00000    0.01697   -0.00019
 72 O    -0.00000    0.01679    0.02139
 73 N     0.00000   -0.04531   -0.02159
 74 O     0.00000   -0.06234   -0.01774
 75 N    -0.00000    0.03118    0.10212

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.472514   16.688132    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.031938   17.867635    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.463071   18.140270    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303280   -0.019958   17.991553    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254069   -0.019958   17.991553    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471826   19.290902    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477239   20.010223    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.047997   21.540935    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.448784   21.109700    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507838   -0.037057   21.483565    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049511   -0.037057   21.483565    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455337   22.623390    ( 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    4.450694   16.696843    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.956775   17.887196    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.442255   18.142671    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303630    2.962596   17.993057    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253720    2.962596   17.993057    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.447246   19.314539    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.456820   20.011070    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.934447   21.531794    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.434826   21.150909    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507737    2.934729   21.476664    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049612    2.934729   21.476664    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.428593   22.619417    ( 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    7.425189   16.690296    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.931236   17.894800    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.426397   18.144605    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303551    5.943670   17.996154    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253799    5.943670   17.996154    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.440598   19.296197    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441729   20.015054    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.916633   21.542147    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.415578   21.122941    ( 0.0000,  0.0000,  0.0000)
  69 O      4.510496    5.932184   21.472049    ( 0.0000,  0.0000,  0.0000)
  70 O      2.046853    5.932184   21.472049    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.416667   22.621675    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.078264   25.698197    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.250100   25.390150    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.251883   24.229837    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.057369   24.491357    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:53:48  -3.17   +inf  -622.202417    3      1      
iter:   2  13:56:19  -3.86  -3.57  -622.201379    2      1      
iter:   3  13:58:51  -3.90  -3.63  -622.199042    3      1      
iter:   4  14:01:24  -4.48  -3.91  -622.199077    2      1      
iter:   5  14:03:56  -4.37  -3.99  -622.198471    3      1      
iter:   6  14:06:28  -4.38  -4.11  -622.198366    2      1      
iter:   7  14:09:00  -4.90  -4.18  -622.198352    2      1      
iter:   8  14:11:32  -4.97  -4.26  -622.198332    2      1      
iter:   9  14:14:04  -5.47  -4.28  -622.198276    2      1      
iter:  10  14:16:35  -5.68  -4.49  -622.198286    2      1      
iter:  11  14:19:07  -6.26  -4.66  -622.198283    2      1      
iter:  12  14:21:39  -6.16  -4.67  -622.198281    2      1      
iter:  13  14:24:10  -6.60  -4.76  -622.198280    2      1      
iter:  14  14:26:43  -6.66  -4.98  -622.198276    2      1      
iter:  15  14:29:15  -7.00  -5.04  -622.198278    1      1      
iter:  16  14:31:46  -7.18  -5.15  -622.198283    1      1      
iter:  17  14:34:18  -7.27  -5.36  -622.198283    1      1      
iter:  18  14:36:50  -7.73  -5.39  -622.198283    1      1      

Converged after 18 iterations.

Dipole moment: (-53.310032, -26.837922, 0.321705) |e|*Ang

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

Kinetic:       +667.199387
Potential:     -823.423080
External:        +0.000000
XC:            -498.202555
Entropy (-ST):   -0.005847
Local:          +32.230887
--------------------------
Free energy:   -622.201206
Extrapolated:  -622.198283

Fermi level: -5.97561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.73459    0.22211
  0   298     -6.63823    0.22193
  0   299     -5.44874    0.00114
  0   300     -5.21550    0.00011

  1   297     -6.71155    0.44416
  1   298     -6.66364    0.44399
  1   299     -5.22075    0.00023
  1   300     -5.21844    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00012    2.34153
  1 Ti   -0.00000    0.00261   -3.81915
  2 Ti    0.00000   -0.00014    2.91821
  3 O    -2.48723    0.00001   -0.91437
  4 O     2.48723    0.00001   -0.91437
  5 O     0.00000   -0.00390    1.58814
  6 O     0.00000   -0.00262   -1.47316
  7 Ti    0.00000   -0.01111    1.99067
  8 Ti   -0.00000    0.00847   -1.57250
  9 O    -0.97292   -0.01912    0.25426
 10 O     0.97292   -0.01912    0.25426
 11 O     0.00000   -0.02918   -0.85702
 12 O     0.00000   -0.03445   -0.01479
 13 Ti    0.00000   -0.00323    0.00217
 14 Ti    0.00000   -0.04108    0.00853
 15 O     0.00993   -0.00151    0.00263
 16 O    -0.00993   -0.00151    0.00263
 17 O     0.00000   -0.00586    0.00621
 18 O     0.00000   -0.03397    0.02276
 19 Ti    0.00000   -0.00424    0.00348
 20 Ti    0.00000   -0.01682    0.01309
 21 O    -0.00309   -0.00940   -0.00789
 22 O     0.00309   -0.00940   -0.00789
 23 O     0.00000   -0.02698   -0.00968
 24 O     0.00000   -0.00034    2.34270
 25 Ti    0.00000   -0.00458   -3.82066
 26 Ti    0.00000   -0.00018    2.91961
 27 O    -2.48693   -0.00017   -0.91433
 28 O     2.48693   -0.00017   -0.91433
 29 O     0.00000   -0.00436    1.60499
 30 O     0.00000   -0.00375   -1.47577
 31 Ti   -0.00000    0.00630    1.98812
 32 Ti    0.00000   -0.00021   -1.56549
 33 O    -0.97169   -0.00776    0.24779
 34 O     0.97169   -0.00776    0.24779
 35 O     0.00000   -0.03208   -0.86166
 36 O    -0.00000    0.01074   -0.00906
 37 Ti    0.00000   -0.00486    0.00461
 38 Ti   -0.00000    0.02526    0.00396
 39 O    -0.01020   -0.00243    0.00654
 40 O     0.01020   -0.00243    0.00654
 41 O    -0.00000    0.00520    0.01862
 42 O    -0.00000    0.01921    0.03566
 43 Ti    0.00000   -0.00584   -0.02169
 44 Ti   -0.00000    0.03053    0.00971
 45 O     0.02438   -0.00121   -0.00129
 46 O    -0.02438   -0.00121   -0.00129
 47 O    -0.00000    0.04799   -0.00892
 48 O     0.00000   -0.00150    2.34195
 49 Ti   -0.00000    0.00411   -3.82164
 50 Ti    0.00000   -0.00008    2.91883
 51 O    -2.48673   -0.00007   -0.91424
 52 O     2.48673   -0.00007   -0.91424
 53 O     0.00000   -0.00594    1.59391
 54 O     0.00000   -0.00037   -1.47476
 55 Ti   -0.00000    0.00059    1.99714
 56 Ti    0.00000   -0.02252   -1.58050
 57 O    -0.97432   -0.02251    0.24619
 58 O     0.97432   -0.02251    0.24619
 59 O     0.00000   -0.03344   -0.86237
 60 O    -0.00000    0.01700    0.00829
 61 Ti    0.00000   -0.00307   -0.00375
 62 Ti    0.00000   -0.00631    0.02005
 63 O     0.00030    0.00479    0.01476
 64 O    -0.00030    0.00479    0.01476
 65 O     0.00000   -0.00630    0.02143
 66 O    -0.00000    0.00798   -0.04808
 67 Ti    0.00000   -0.00403   -0.00061
 68 Ti    0.00000   -0.00092    0.03159
 69 O    -0.01314   -0.01054    0.00146
 70 O     0.01314   -0.01054    0.00146
 71 O     0.00000   -0.00449    0.00442
 72 O     0.00000   -0.20502    0.04877
 73 N    -0.00000    0.15833    0.05040
 74 O    -0.00000    0.20893   -0.03990
 75 N     0.00000   -0.22586    0.14106

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.473876   16.688377    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.031546   17.868184    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.464070   18.139894    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303146   -0.020473   17.991869    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254203   -0.020473   17.991869    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.472827   19.290893    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477937   20.010136    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.047759   21.541788    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.450029   21.110254    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508397   -0.037003   21.484596    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048953   -0.037003   21.484596    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455229   22.624487    ( 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    4.451371   16.698177    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.957106   17.887249    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.442062   18.141359    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304173    2.962638   17.993373    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253177    2.962638   17.993373    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.445957   19.315226    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.456558   20.010191    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.934402   21.531602    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.434020   21.151016    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507026    2.934510   21.476480    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050323    2.934510   21.476480    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.428857   22.619969    ( 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    7.425443   16.689154    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.931570   17.895531    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.426726   18.144806    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303183    5.942629   17.996623    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254167    5.942629   17.996623    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437551   19.295996    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.440961   20.015946    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.917806   21.543752    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.414783   21.122811    ( 0.0000,  0.0000,  0.0000)
  69 O      4.510260    5.932303   21.472421    ( 0.0000,  0.0000,  0.0000)
  70 O      2.047089    5.932303   21.472421    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.418332   22.622538    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.082321   25.698619    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.248675   25.382863    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.248247   24.224703    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.060115   24.491162    ( 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  15:04:42  -2.98   +inf  -622.200680    4      1      
iter:   2  15:07:14  -3.67  -3.44  -622.198794    2      1      
iter:   3  15:09:47  -3.68  -3.50  -622.194467    3      1      
iter:   4  15:12:20  -4.32  -3.77  -622.194637    2      1      
iter:   5  15:14:52  -4.13  -3.84  -622.193505    3      1      
iter:   6  15:17:23  -4.02  -3.97  -622.193359    3      1      
iter:   7  15:19:55  -4.60  -3.96  -622.193254    2      1      
iter:   8  15:22:27  -4.78  -4.08  -622.193205    2      1      
iter:   9  15:24:59  -5.21  -4.13  -622.193101    2      1      
iter:  10  15:27:31  -5.48  -4.35  -622.193108    1      1      
iter:  11  15:30:02  -6.01  -4.49  -622.193111    2      1      
iter:  12  15:32:34  -6.10  -4.50  -622.193111    2      1      
iter:  13  15:35:06  -6.40  -4.58  -622.193105    2      1      
iter:  14  15:37:38  -6.10  -4.81  -622.193110    2      1      
iter:  15  15:40:10  -6.75  -4.88  -622.193111    2      1      
iter:  16  15:42:42  -6.78  -4.97  -622.193110    1      1      
iter:  17  15:45:14  -6.91  -5.14  -622.193106    2      1      
iter:  18  15:47:46  -7.17  -5.21  -622.193105    1      1      
iter:  19  15:50:18  -7.15  -5.42  -622.193108    1      1      
iter:  20  15:52:47  -7.88  -5.48  -622.193108    1      1      

Converged after 20 iterations.

Dipole moment: (-53.310333, -26.781168, 0.319359) |e|*Ang

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

Kinetic:       +667.848704
Potential:     -823.870094
External:        +0.000000
XC:            -498.404103
Entropy (-ST):   -0.005845
Local:          +32.235308
--------------------------
Free energy:   -622.196031
Extrapolated:  -622.193108

Fermi level: -5.97742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.73669    0.22211
  0   298     -6.64038    0.22193
  0   299     -5.45107    0.00114
  0   300     -5.21600    0.00011

  1   297     -6.71370    0.44416
  1   298     -6.66578    0.44399
  1   299     -5.22294    0.00023
  1   300     -5.22077    0.00023



Forces in eV/Ang:
  0 O    -0.00000    0.00021    2.34171
  1 Ti   -0.00000    0.00152   -3.81858
  2 Ti    0.00000   -0.00027    2.91775
  3 O    -2.48747    0.00011   -0.91439
  4 O     2.48747    0.00011   -0.91439
  5 O     0.00000   -0.00331    1.58838
  6 O     0.00000   -0.00195   -1.47237
  7 Ti    0.00000   -0.01377    1.98965
  8 Ti   -0.00000    0.00625   -1.57107
  9 O    -0.97192   -0.01651    0.25378
 10 O     0.97192   -0.01651    0.25378
 11 O     0.00000   -0.02819   -0.85348
 12 O     0.00000   -0.07245   -0.01878
 13 Ti    0.00000   -0.00428   -0.00692
 14 Ti    0.00000   -0.04511    0.01699
 15 O     0.01724    0.00042    0.00388
 16 O    -0.01724    0.00042    0.00388
 17 O     0.00000   -0.02924    0.01631
 18 O     0.00000   -0.04037    0.02275
 19 Ti   -0.00000    0.00645   -0.00850
 20 Ti    0.00000   -0.06098    0.00663
 21 O    -0.02359   -0.00807   -0.01952
 22 O     0.02359   -0.00807   -0.01952
 23 O     0.00000   -0.00571   -0.02520
 24 O     0.00000   -0.00054    2.34301
 25 Ti    0.00000   -0.00505   -3.82139
 26 Ti    0.00000   -0.00008    2.91918
 27 O    -2.48702   -0.00015   -0.91430
 28 O     2.48702   -0.00015   -0.91430
 29 O     0.00000   -0.00456    1.60702
 30 O     0.00000   -0.00439   -1.47506
 31 Ti   -0.00000    0.00619    1.98479
 32 Ti   -0.00000    0.00233   -1.56177
 33 O    -0.97120   -0.00635    0.24836
 34 O     0.97120   -0.00635    0.24836
 35 O     0.00000   -0.03440   -0.86209
 36 O    -0.00000    0.00133   -0.03071
 37 Ti    0.00000    0.00008    0.01010
 38 Ti   -0.00000    0.03904    0.02471
 39 O    -0.02254   -0.01201    0.00042
 40 O     0.02254   -0.01201    0.00042
 41 O    -0.00000    0.01396    0.02375
 42 O    -0.00000    0.01723    0.05729
 43 Ti    0.00000   -0.00114   -0.01812
 44 Ti   -0.00000    0.05439    0.01091
 45 O     0.04882    0.00009    0.00404
 46 O    -0.04882    0.00009    0.00404
 47 O    -0.00000    0.03802   -0.02040
 48 O     0.00000   -0.00157    2.34187
 49 Ti   -0.00000    0.00564   -3.82143
 50 Ti    0.00000   -0.00007    2.91853
 51 O    -2.48692   -0.00018   -0.91425
 52 O     2.48692   -0.00018   -0.91425
 53 O     0.00000   -0.00599    1.59063
 54 O     0.00000   -0.00040   -1.47419
 55 Ti   -0.00000    0.00340    1.99611
 56 Ti    0.00000   -0.02246   -1.57501
 57 O    -0.97326   -0.02514    0.24538
 58 O     0.97326   -0.02514    0.24538
 59 O     0.00000   -0.03400   -0.86223
 60 O    -0.00000    0.02236    0.03478
 61 Ti    0.00000   -0.00065   -0.01244
 62 Ti    0.00000   -0.02109    0.03172
 63 O     0.00539    0.01487    0.01089
 64 O    -0.00539    0.01487    0.01089
 65 O    -0.00000    0.05765    0.01989
 66 O    -0.00000    0.02117   -0.06508
 67 Ti    0.00000   -0.01910   -0.01730
 68 Ti   -0.00000    0.01851    0.04510
 69 O    -0.00542   -0.01341    0.00237
 70 O     0.00542   -0.01341    0.00237
 71 O     0.00000   -0.03347    0.01160
 72 O     0.00000   -0.45176    0.08656
 73 N    -0.00000    0.43689    0.05886
 74 O    -0.00000    0.59294   -0.10337
 75 N     0.00000   -0.61461    0.16293

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.473038   16.687979    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.031591   17.868701    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.462658   18.140197    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303355   -0.020464   17.992014    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253994   -0.020464   17.992014    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.472601   19.291018    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477114   20.010715    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.047950   21.541606    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.449789   21.110609    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508225   -0.037235   21.484231    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049125   -0.037235   21.484231    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.454589   22.624204    ( 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    4.451568   16.697986    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.957048   17.887249    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.442576   18.141522    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303925    2.962565   17.993699    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253424    2.962565   17.993699    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.446195   19.315556    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.457087   20.011278    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.934222   21.531029    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.434892   21.151246    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507699    2.934370   21.476443    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049650    2.934370   21.476443    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.430074   22.619358    ( 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    7.425785   16.689518    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.931300   17.895348    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.426798   18.145326    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303219    5.942775   17.997098    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254131    5.942775   17.997098    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437681   19.296645    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441112   20.014576    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.917403   21.543632    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.414643   21.123641    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509983    5.932195   21.472610    ( 0.0000,  0.0000,  0.0000)
  70 O      2.047366    5.932195   21.472610    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.417891   22.622494    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.079412   25.697920    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.247913   25.385741    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.250287   24.226463    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.059414   24.495640    ( 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  16:26:55  -3.59   +inf  -622.197180    3      1      
iter:   2  16:29:27  -4.27  -3.87  -622.197102    2      1      
iter:   3  16:31:59  -4.47  -3.90  -622.196683    2      1      
iter:   4  16:34:32  -4.72  -4.09  -622.196620    2      1      
iter:   5  16:37:04  -4.89  -4.19  -622.196566    2      1      
iter:   6  16:39:36  -4.79  -4.30  -622.196526    2      1      
iter:   7  16:42:08  -5.48  -4.34  -622.196486    2      1      
iter:   8  16:44:39  -5.74  -4.51  -622.196484    2      1      
iter:   9  16:47:11  -6.00  -4.61  -622.196501    2      1      
iter:  10  16:49:42  -5.83  -4.65  -622.196499    2      1      
iter:  11  16:52:14  -6.43  -4.82  -622.196495    2      1      
iter:  12  16:54:46  -6.51  -4.92  -622.196493    2      1      
iter:  13  16:57:18  -6.72  -4.96  -622.196489    2      1      
iter:  14  16:59:48  -7.21  -5.26  -622.196488    2      1      
iter:  15  17:02:15  -7.64  -5.45  -622.196488    1      1      

Converged after 15 iterations.

Dipole moment: (-53.310186, -26.740982, 0.322322) |e|*Ang

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

Kinetic:       +667.550846
Potential:     -823.645934
External:        +0.000000
XC:            -498.331480
Entropy (-ST):   -0.005843
Local:          +32.233001
--------------------------
Free energy:   -622.199409
Extrapolated:  -622.196488

Fermi level: -5.97508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.73400    0.22211
  0   298     -6.63770    0.22193
  0   299     -5.44838    0.00114
  0   300     -5.21476    0.00011

  1   297     -6.71103    0.44416
  1   298     -6.66309    0.44399
  1   299     -5.22037    0.00023
  1   300     -5.21808    0.00023



Forces in eV/Ang:
  0 O    -0.00000    0.00021    2.34142
  1 Ti   -0.00000    0.00201   -3.81897
  2 Ti    0.00000   -0.00031    2.91737
  3 O    -2.48749    0.00012   -0.91470
  4 O     2.48749    0.00012   -0.91470
  5 O     0.00000   -0.00335    1.58707
  6 O     0.00000   -0.00143   -1.47253
  7 Ti    0.00000   -0.01511    1.98996
  8 Ti   -0.00000    0.00472   -1.57067
  9 O    -0.97181   -0.01746    0.25278
 10 O     0.97181   -0.01746    0.25278
 11 O     0.00000   -0.02860   -0.85227
 12 O     0.00000   -0.05319   -0.00746
 13 Ti    0.00000   -0.00525   -0.00621
 14 Ti    0.00000   -0.02038    0.01273
 15 O     0.01225    0.00160    0.00392
 16 O    -0.01225    0.00160    0.00392
 17 O     0.00000   -0.02245    0.01609
 18 O     0.00000   -0.02749    0.01424
 19 Ti   -0.00000    0.00750   -0.00359
 20 Ti    0.00000   -0.04955    0.00053
 21 O    -0.01688   -0.00688   -0.01516
 22 O     0.01688   -0.00688   -0.01516
 23 O     0.00000   -0.00147   -0.02509
 24 O     0.00000   -0.00047    2.34283
 25 Ti    0.00000   -0.00548   -3.82182
 26 Ti    0.00000   -0.00010    2.91865
 27 O    -2.48705   -0.00009   -0.91460
 28 O     2.48705   -0.00009   -0.91460
 29 O     0.00000   -0.00445    1.60697
 30 O     0.00000   -0.00453   -1.47498
 31 Ti   -0.00000    0.00493    1.98434
 32 Ti   -0.00000    0.00197   -1.56561
 33 O    -0.97111   -0.00565    0.24836
 34 O     0.97111   -0.00565    0.24836
 35 O     0.00000   -0.03368   -0.85873
 36 O     0.00000   -0.00257   -0.02668
 37 Ti    0.00000   -0.00838    0.00847
 38 Ti   -0.00000    0.02246    0.02669
 39 O    -0.01766   -0.01129    0.00140
 40 O     0.01766   -0.01129    0.00140
 41 O    -0.00000    0.01035    0.01673
 42 O    -0.00000    0.01030    0.03626
 43 Ti   -0.00000    0.00209   -0.01105
 44 Ti   -0.00000    0.03246    0.01198
 45 O     0.03277    0.00131    0.00379
 46 O    -0.03277    0.00131    0.00379
 47 O    -0.00000    0.00809   -0.00927
 48 O     0.00000   -0.00167    2.34170
 49 Ti   -0.00000    0.00559   -3.82222
 50 Ti    0.00000   -0.00001    2.91826
 51 O    -2.48691   -0.00026   -0.91453
 52 O     2.48691   -0.00026   -0.91453
 53 O     0.00000   -0.00613    1.59093
 54 O     0.00000   -0.00079   -1.47480
 55 Ti   -0.00000    0.00596    1.99591
 56 Ti    0.00000   -0.02063   -1.57521
 57 O    -0.97370   -0.02507    0.24563
 58 O     0.97370   -0.02507    0.24563
 59 O     0.00000   -0.03423   -0.86519
 60 O    -0.00000    0.01593    0.03158
 61 Ti   -0.00000    0.00905   -0.00730
 62 Ti    0.00000   -0.02641    0.01937
 63 O     0.00549    0.01095    0.00851
 64 O    -0.00549    0.01095    0.00851
 65 O    -0.00000    0.05190    0.01335
 66 O    -0.00000    0.02008   -0.03059
 67 Ti    0.00000   -0.01634   -0.02152
 68 Ti   -0.00000    0.02442    0.03074
 69 O    -0.00011   -0.01272    0.00290
 70 O     0.00011   -0.01272    0.00290
 71 O     0.00000   -0.02384    0.00567
 72 O     0.00000   -0.37645    0.08269
 73 N    -0.00000    0.31112    0.09774
 74 O    -0.00000    0.36359   -0.04363
 75 N     0.00000   -0.34937    0.03755

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.471507   16.687191    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.031448   17.870343    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.459895   18.140811    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303754   -0.020643   17.992613    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253596   -0.020643   17.992613    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.472282   19.291375    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.475544   20.012001    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.048106   21.541505    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.449459   21.111608    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507911   -0.037707   21.483810    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049438   -0.037707   21.483810    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.453339   22.623882    ( 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    4.452133   16.698018    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.957052   17.887267    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.443646   18.141579    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303532    2.962269   17.994638    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253817    2.962269   17.994638    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.446213   19.316741    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.458104   20.013531    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.933893   21.529627    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.436599   21.151926    ( 0.0000,  0.0000,  0.0000)
  45 O      4.509058    2.933917   21.476327    ( 0.0000,  0.0000,  0.0000)
  46 O      2.048291    2.933917   21.476327    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.432640   22.618078    ( 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    7.426600   16.690243    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.930929   17.895179    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.426988   18.146750    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303205    5.942635   17.998435    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254144    5.942635   17.998435    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437475   19.297990    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441173   20.011903    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.916825   21.543921    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.414160   21.125542    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509353    5.932076   21.473426    ( 0.0000,  0.0000,  0.0000)
  70 O      2.047997    5.932076   21.473426    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.417348   22.622773    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.073003   25.696202    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.246034   25.390936    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.254201   24.229028    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.059311   24.506241    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:18:35  -2.95   +inf  -622.201096    3      1      
iter:   2  18:21:07  -3.61  -3.58  -622.200965    2      1      
iter:   3  18:23:38  -3.75  -3.61  -622.199448    3      1      
iter:   4  18:26:10  -3.99  -3.80  -622.199256    2      1      
iter:   5  18:28:42  -4.25  -3.90  -622.199109    2      1      
iter:   6  18:31:13  -4.23  -3.99  -622.199004    2      1      
iter:   7  18:33:45  -4.85  -4.06  -622.198897    2      1      
iter:   8  18:36:17  -5.09  -4.18  -622.198877    2      1      
iter:   9  18:38:48  -5.61  -4.28  -622.198891    2      1      
iter:  10  18:41:19  -5.31  -4.43  -622.198904    2      1      
iter:  11  18:43:51  -5.86  -4.55  -622.198890    2      1      
iter:  12  18:46:22  -5.99  -4.67  -622.198887    2      1      
iter:  13  18:48:54  -6.42  -4.73  -622.198886    2      1      
iter:  14  18:51:26  -6.55  -4.78  -622.198875    2      1      
iter:  15  18:53:57  -6.77  -5.13  -622.198876    1      1      
iter:  16  18:56:27  -7.23  -5.17  -622.198878    1      1      
iter:  17  18:58:55  -7.25  -5.32  -622.198878    2      1      
iter:  18  19:01:23  -7.58  -5.39  -622.198879    1      1      

Converged after 18 iterations.

Dipole moment: (-53.309944, -26.648816, 0.327166) |e|*Ang

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

Kinetic:       +666.947961
Potential:     -823.177862
External:        +0.000000
XC:            -498.198077
Entropy (-ST):   -0.005829
Local:          +32.232014
--------------------------
Free energy:   -622.201793
Extrapolated:  -622.198879

Fermi level: -5.97095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.72950    0.22211
  0   298     -6.63320    0.22193
  0   299     -5.44374    0.00113
  0   300     -5.21161    0.00011

  1   297     -6.70652    0.44416
  1   298     -6.65862    0.44399
  1   299     -5.21573    0.00023
  1   300     -5.21344    0.00023



Forces in eV/Ang:
  0 O    -0.00000    0.00029    2.34134
  1 Ti   -0.00000    0.00291   -3.81774
  2 Ti    0.00000   -0.00044    2.91836
  3 O    -2.48733    0.00017   -0.91476
  4 O     2.48733    0.00017   -0.91476
  5 O     0.00000   -0.00330    1.58463
  6 O     0.00000   -0.00012   -1.47310
  7 Ti    0.00000   -0.01890    1.99264
  8 Ti   -0.00000    0.00076   -1.56689
  9 O    -0.97165   -0.01900    0.25099
 10 O     0.97165   -0.01900    0.25099
 11 O     0.00000   -0.02914   -0.84789
 12 O     0.00000   -0.02158    0.01846
 13 Ti    0.00000   -0.00740   -0.00859
 14 Ti   -0.00000    0.03154    0.00361
 15 O     0.00255    0.00489    0.00377
 16 O    -0.00255    0.00489    0.00377
 17 O     0.00000   -0.01295    0.01718
 18 O     0.00000   -0.00070   -0.00468
 19 Ti   -0.00000    0.01112    0.00826
 20 Ti    0.00000   -0.03262   -0.01286
 21 O    -0.00534   -0.00453   -0.00757
 22 O     0.00534   -0.00453   -0.00757
 23 O    -0.00000    0.01124   -0.02480
 24 O     0.00000   -0.00029    2.34304
 25 Ti    0.00000   -0.00665   -3.82093
 26 Ti    0.00000   -0.00013    2.91930
 27 O    -2.48691    0.00006   -0.91465
 28 O     2.48691    0.00006   -0.91465
 29 O     0.00000   -0.00421    1.60801
 30 O     0.00000   -0.00501   -1.47497
 31 Ti   -0.00000    0.00193    1.98452
 32 Ti   -0.00000    0.00154   -1.57122
 33 O    -0.97119   -0.00365    0.24931
 34 O     0.97119   -0.00365    0.24931
 35 O     0.00000   -0.03301   -0.85025
 36 O     0.00000   -0.01196   -0.02271
 37 Ti    0.00000   -0.02583    0.00713
 38 Ti    0.00000   -0.01068    0.03502
 39 O    -0.01023   -0.01126    0.00248
 40 O     0.01023   -0.01126    0.00248
 41 O    -0.00000    0.00552    0.00280
 42 O     0.00000   -0.00691   -0.00933
 43 Ti   -0.00000    0.00882    0.00499
 44 Ti    0.00000   -0.01067    0.01052
 45 O     0.00308    0.00437    0.00826
 46 O    -0.00308    0.00437    0.00826
 47 O     0.00000   -0.04797    0.01400
 48 O     0.00000   -0.00193    2.34181
 49 Ti   -0.00000    0.00586   -3.82208
 50 Ti   -0.00000    0.00015    2.91947
 51 O    -2.48665   -0.00045   -0.91455
 52 O     2.48665   -0.00045   -0.91455
 53 O     0.00000   -0.00645    1.59155
 54 O     0.00000   -0.00168   -1.47647
 55 Ti   -0.00000    0.01268    1.99739
 56 Ti    0.00000   -0.01626   -1.57234
 57 O    -0.97479   -0.02564    0.24676
 58 O     0.97479   -0.02564    0.24676
 59 O     0.00000   -0.03531   -0.87122
 60 O    -0.00000    0.00302    0.03191
 61 Ti   -0.00000    0.03028    0.00046
 62 Ti    0.00000   -0.04026   -0.00577
 63 O     0.00678    0.00543    0.00259
 64 O    -0.00678    0.00543    0.00259
 65 O    -0.00000    0.04770    0.00435
 66 O    -0.00000    0.02135    0.03444
 67 Ti    0.00000   -0.01376   -0.03260
 68 Ti   -0.00000    0.04281    0.00285
 69 O     0.01169   -0.01430    0.00466
 70 O    -0.01169   -0.01430    0.00466
 71 O     0.00000   -0.00868   -0.00688
 72 O     0.00000   -0.17028    0.07013
 73 N    -0.00000    0.10276    0.12148
 74 O     0.00000   -0.01571    0.05930
 75 N    -0.00000    0.10114   -0.09564

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.470063   16.686508    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.031310   17.871904    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.457363   18.141388    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304138   -0.020842   17.993203    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253212   -0.020842   17.993203    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.472015   19.291751    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.474075   20.013215    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.048247   21.541483    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.449166   21.112584    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507645   -0.038165   21.483442    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049704   -0.038165   21.483442    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.452133   22.623591    ( 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    4.452694   16.698064    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.957023   17.887307    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.444648   18.141637    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303161    2.961971   17.995542    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254189    2.961971   17.995542    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.446182   19.317881    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.459057   20.015601    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.933583   21.528306    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.438168   21.152573    ( 0.0000,  0.0000,  0.0000)
  45 O      4.510316    2.933502   21.476243    ( 0.0000,  0.0000,  0.0000)
  46 O      2.047034    2.933502   21.476243    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.435053   22.616938    ( 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    7.427407   16.690923    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.930650   17.895049    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.427118   18.148090    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303185    5.942471   17.999729    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254165    5.942471   17.999729    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437134   19.299305    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441246   20.009447    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.916313   21.544222    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.413738   21.127372    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508752    5.931917   21.474211    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048597    5.931917   21.474211    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.416916   22.623063    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.067014   25.694697    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.244131   25.395523    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.257776   24.231677    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.059438   24.516523    ( 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  20:02:49  -3.01   +inf  -622.198625    3      1      
iter:   2  20:05:21  -3.66  -3.64  -622.198586    2      1      
iter:   3  20:07:53  -3.77  -3.66  -622.197350    3      1      
iter:   4  20:10:25  -4.04  -3.85  -622.197229    2      1      
iter:   5  20:12:56  -4.31  -3.94  -622.197122    2      1      
iter:   6  20:15:27  -4.32  -4.04  -622.197049    2      1      
iter:   7  20:17:58  -4.93  -4.11  -622.196956    2      1      
iter:   8  20:20:30  -5.17  -4.24  -622.196941    2      1      
iter:   9  20:23:01  -5.72  -4.34  -622.196953    2      1      
iter:  10  20:25:32  -5.50  -4.51  -622.196962    2      1      
iter:  11  20:28:03  -5.89  -4.63  -622.196954    1      1      
iter:  12  20:30:34  -6.13  -4.75  -622.196955    2      1      
iter:  13  20:33:06  -6.56  -4.82  -622.196952    2      1      
iter:  14  20:35:37  -6.71  -4.91  -622.196944    2      1      
iter:  15  20:38:05  -6.96  -5.18  -622.196949    2      1      
iter:  16  20:40:33  -7.48  -5.19  -622.196948    2      1      

Converged after 16 iterations.

Dipole moment: (-53.309671, -26.554781, 0.330897) |e|*Ang

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

Kinetic:       +666.450650
Potential:     -822.790870
External:        +0.000000
XC:            -498.087074
Entropy (-ST):   -0.005819
Local:          +32.233255
--------------------------
Free energy:   -622.199858
Extrapolated:  -622.196948

Fermi level: -5.96766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.72598    0.22211
  0   298     -6.62967    0.22193
  0   299     -5.44006    0.00113
  0   300     -5.20928    0.00011

  1   297     -6.70298    0.44416
  1   298     -6.65513    0.44399
  1   299     -5.21201    0.00023
  1   300     -5.20976    0.00023



Forces in eV/Ang:
  0 O    -0.00000    0.00039    2.34132
  1 Ti   -0.00000    0.00366   -3.81643
  2 Ti    0.00000   -0.00063    2.91949
  3 O    -2.48737    0.00022   -0.91473
  4 O     2.48737    0.00022   -0.91473
  5 O     0.00000   -0.00323    1.58227
  6 O    -0.00000    0.00111   -1.47383
  7 Ti    0.00000   -0.02269    1.99520
  8 Ti    0.00000   -0.00322   -1.56323
  9 O    -0.97146   -0.02038    0.24919
 10 O     0.97146   -0.02038    0.24919
 11 O     0.00000   -0.02974   -0.84416
 12 O    -0.00000    0.00796    0.04463
 13 Ti    0.00000   -0.00905   -0.01125
 14 Ti   -0.00000    0.08079   -0.00507
 15 O    -0.00683    0.00759    0.00334
 16 O     0.00683    0.00759    0.00334
 17 O     0.00000   -0.00477    0.01836
 18 O    -0.00000    0.02671   -0.02609
 19 Ti   -0.00000    0.01509    0.01747
 20 Ti    0.00000   -0.01822   -0.02693
 21 O     0.00482   -0.00154   -0.00165
 22 O    -0.00482   -0.00154   -0.00165
 23 O    -0.00000    0.02674   -0.02386
 24 O     0.00000   -0.00016    2.34331
 25 Ti    0.00000   -0.00771   -3.82003
 26 Ti    0.00000   -0.00011    2.92012
 27 O    -2.48692    0.00019   -0.91463
 28 O     2.48692    0.00019   -0.91463
 29 O     0.00000   -0.00399    1.60879
 30 O     0.00000   -0.00547   -1.47518
 31 Ti    0.00000   -0.00088    1.98459
 32 Ti   -0.00000    0.00138   -1.57600
 33 O    -0.97107   -0.00186    0.24998
 34 O     0.97107   -0.00186    0.24998
 35 O     0.00000   -0.03234   -0.84293
 36 O     0.00000   -0.02155   -0.01902
 37 Ti    0.00000   -0.04072    0.00500
 38 Ti    0.00000   -0.04095    0.04228
 39 O    -0.00297   -0.01132    0.00232
 40 O     0.00297   -0.01132    0.00232
 41 O    -0.00000    0.00189   -0.01170
 42 O     0.00000   -0.02721   -0.05849
 43 Ti   -0.00000    0.01524    0.01951
 44 Ti    0.00000   -0.04934    0.00758
 45 O    -0.02445    0.00711    0.01023
 46 O     0.02445    0.00711    0.01023
 47 O     0.00000   -0.09547    0.03284
 48 O     0.00000   -0.00216    2.34201
 49 Ti   -0.00000    0.00616   -3.82171
 50 Ti   -0.00000    0.00030    2.92095
 51 O    -2.48659   -0.00064   -0.91446
 52 O     2.48659   -0.00064   -0.91446
 53 O     0.00000   -0.00674    1.59188
 54 O     0.00000   -0.00252   -1.47823
 55 Ti   -0.00000    0.01923    1.99866
 56 Ti    0.00000   -0.01213   -1.56950
 57 O    -0.97572   -0.02613    0.24758
 58 O     0.97572   -0.02613    0.24758
 59 O     0.00000   -0.03628   -0.87678
 60 O     0.00000   -0.01026    0.03183
 61 Ti   -0.00000    0.04875    0.00755
 62 Ti    0.00000   -0.05179   -0.03120
 63 O     0.00833    0.00064   -0.00498
 64 O    -0.00833    0.00064   -0.00498
 65 O    -0.00000    0.04432   -0.00347
 66 O    -0.00000    0.02082    0.09011
 67 Ti    0.00000   -0.01156   -0.04326
 68 Ti   -0.00000    0.05880   -0.02504
 69 O     0.02424   -0.01422    0.00490
 70 O    -0.02424   -0.01422    0.00490
 71 O    -0.00000    0.00401   -0.01798
 72 O    -0.00000    0.04082    0.05605
 73 N     0.00000   -0.10676    0.13821
 74 O     0.00000   -0.35261    0.14920
 75 N    -0.00000    0.49306   -0.22381

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.468690   16.685921    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.031133   17.873411    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.455050   18.141927    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304489   -0.021065   17.993806    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252861   -0.021065   17.993806    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471744   19.292137    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.472719   20.014335    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.048310   21.541524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.448848   21.113501    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507399   -0.038590   21.483133    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049951   -0.038590   21.483133    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.451051   22.623331    ( 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    4.453216   16.698129    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.957002   17.887359    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.445604   18.141710    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302811    2.961645   17.996399    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254538    2.961645   17.996399    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.446099   19.319017    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.459895   20.017464    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.933327   21.527024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.439622   21.153221    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511501    2.933101   21.476155    ( 0.0000,  0.0000,  0.0000)
  46 O      2.045848    2.933101   21.476155    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.437359   22.615874    ( 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    7.428158   16.691607    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.930458   17.894943    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.427224   18.149380    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303170    5.942266   18.000964    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254179    5.942266   18.000964    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.436803   19.300584    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441301   20.007142    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915854   21.544557    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.413358   21.129101    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508207    5.931777   21.474997    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049142    5.931777   21.474997    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.416544   22.623388    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.061727   25.693275    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.242203   25.399537    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.261179   24.233944    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.059680   24.526322    ( 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  21:29:35  -3.08   +inf  -622.192412    3      1      
iter:   2  21:32:07  -3.72  -3.69  -622.192475    2      1      
iter:   3  21:34:39  -3.82  -3.71  -622.191505    2      1      
iter:   4  21:37:12  -4.05  -3.90  -622.191416    2      1      
iter:   5  21:39:43  -4.50  -3.98  -622.191404    2      1      
iter:   6  21:42:14  -4.40  -4.06  -622.191329    2      1      
iter:   7  21:44:46  -5.01  -4.21  -622.191264    2      1      
iter:   8  21:47:18  -5.21  -4.30  -622.191238    2      1      
iter:   9  21:49:49  -5.53  -4.41  -622.191239    2      1      
iter:  10  21:52:21  -5.52  -4.54  -622.191251    2      1      
iter:  11  21:54:53  -6.02  -4.70  -622.191251    2      1      
iter:  12  21:57:25  -6.35  -4.80  -622.191252    2      1      
iter:  13  21:59:57  -6.79  -4.77  -622.191251    1      1      
iter:  14  22:02:29  -6.65  -4.83  -622.191244    2      1      
iter:  15  22:05:00  -6.81  -5.07  -622.191243    1      1      
iter:  16  22:07:28  -7.35  -5.22  -622.191243    1      1      
iter:  17  22:09:56  -7.64  -5.29  -622.191242    1      1      

Converged after 17 iterations.

Dipole moment: (-53.309463, -26.467204, 0.334735) |e|*Ang

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

Kinetic:       +666.026064
Potential:     -822.454993
External:        +0.000000
XC:            -497.994282
Entropy (-ST):   -0.005822
Local:          +32.234881
--------------------------
Free energy:   -622.194153
Extrapolated:  -622.191242

Fermi level: -5.96453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.72251    0.22211
  0   298     -6.62623    0.22193
  0   299     -5.43663    0.00113
  0   300     -5.20761    0.00011

  1   297     -6.69956    0.44416
  1   298     -6.65168    0.44398
  1   299     -5.20869    0.00023
  1   300     -5.20633    0.00023



Forces in eV/Ang:
  0 O    -0.00000    0.00047    2.34061
  1 Ti   -0.00000    0.00443   -3.81687
  2 Ti    0.00000   -0.00070    2.91885
  3 O    -2.48725    0.00027   -0.91510
  4 O     2.48725    0.00027   -0.91510
  5 O     0.00000   -0.00315    1.58060
  6 O    -0.00000    0.00232   -1.47402
  7 Ti    0.00000   -0.02607    1.99713
  8 Ti    0.00000   -0.00641   -1.56098
  9 O    -0.97147   -0.02169    0.24752
 10 O     0.97147   -0.02169    0.24752
 11 O     0.00000   -0.03008   -0.84024
 12 O    -0.00000    0.03474    0.06977
 13 Ti    0.00000   -0.01088   -0.01233
 14 Ti   -0.00000    0.12959   -0.01194
 15 O    -0.01508    0.01010    0.00236
 16 O     0.01508    0.01010    0.00236
 17 O    -0.00000    0.00387    0.01838
 18 O    -0.00000    0.05091   -0.04621
 19 Ti   -0.00000    0.01497    0.02866
 20 Ti    0.00000   -0.00106   -0.03517
 21 O     0.01454    0.00146    0.00629
 22 O    -0.01454    0.00146    0.00629
 23 O    -0.00000    0.04486   -0.01991
 24 O     0.00000   -0.00003    2.34284
 25 Ti    0.00000   -0.00862   -3.82073
 26 Ti    0.00000   -0.00015    2.91920
 27 O    -2.48681    0.00032   -0.91498
 28 O     2.48681    0.00032   -0.91498
 29 O     0.00000   -0.00382    1.60983
 30 O     0.00000   -0.00598   -1.47486
 31 Ti    0.00000   -0.00327    1.98434
 32 Ti   -0.00000    0.00099   -1.58088
 33 O    -0.97128   -0.00023    0.25084
 34 O     0.97128   -0.00023    0.25084
 35 O     0.00000   -0.03192   -0.83600
 36 O     0.00000   -0.03105   -0.01499
 37 Ti    0.00000   -0.05402    0.00414
 38 Ti    0.00000   -0.07066    0.05044
 39 O     0.00384   -0.01127    0.00233
 40 O    -0.00384   -0.01127    0.00233
 41 O     0.00000   -0.00167   -0.02623
 42 O     0.00000   -0.04801   -0.10615
 43 Ti   -0.00000    0.02064    0.03816
 44 Ti    0.00000   -0.08988    0.00852
 45 O    -0.05278    0.00956    0.01484
 46 O     0.05278    0.00956    0.01484
 47 O     0.00000   -0.14280    0.05237
 48 O     0.00000   -0.00237    2.34146
 49 Ti   -0.00000    0.00631   -3.82303
 50 Ti   -0.00000    0.00041    2.92052
 51 O    -2.48639   -0.00081   -0.91479
 52 O     2.48639   -0.00081   -0.91479
 53 O     0.00000   -0.00702    1.59259
 54 O     0.00000   -0.00329   -1.47942
 55 Ti   -0.00000    0.02499    1.99964
 56 Ti    0.00000   -0.00853   -1.56762
 57 O    -0.97682   -0.02655    0.24848
 58 O     0.97682   -0.02655    0.24848
 59 O     0.00000   -0.03742   -0.88140
 60 O     0.00000   -0.02365    0.03215
 61 Ti   -0.00000    0.06528    0.01537
 62 Ti    0.00000   -0.06211   -0.05806
 63 O     0.01057   -0.00357   -0.01318
 64 O    -0.01057   -0.00357   -0.01318
 65 O    -0.00000    0.03954   -0.00990
 66 O    -0.00000    0.01948    0.13939
 67 Ti    0.00000   -0.00377   -0.05306
 68 Ti   -0.00000    0.07355   -0.04876
 69 O     0.03698   -0.01344    0.00602
 70 O    -0.03698   -0.01344    0.00602
 71 O    -0.00000    0.01672   -0.02874
 72 O    -0.00000    0.14284    0.05193
 73 N     0.00000   -0.28630    0.17243
 74 O     0.00000   -0.65963    0.23951
 75 N    -0.00000    0.82210   -0.44467

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.467557   16.685549    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.030900   17.874832    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453379   18.142390    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304776   -0.021316   17.994395    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252573   -0.021316   17.994395    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471543   19.292502    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.471680   20.015187    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.048294   21.541717    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.448632   21.114409    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507183   -0.038902   21.483039    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050166   -0.038902   21.483039    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.450428   22.623282    ( 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    4.453649   16.698293    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.957044   17.887437    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.446364   18.141761    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302552    2.961303   17.997165    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254797    2.961303   17.997165    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.445893   19.320079    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.460376   20.018775    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.933172   21.526034    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.440700   21.153888    ( 0.0000,  0.0000,  0.0000)
  45 O      4.512415    2.932732   21.476132    ( 0.0000,  0.0000,  0.0000)
  46 O      2.044934    2.932732   21.476132    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.439251   22.615021    ( 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    7.428774   16.692232    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.930391   17.894937    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.427293   18.150446    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303167    5.941968   18.002022    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254182    5.941968   18.002022    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.436444   19.301672    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441239   20.005189    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915701   21.544980    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.413052   21.130603    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507818    5.931732   21.475799    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049532    5.931732   21.475799    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.416362   22.623798    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.055727   25.692640    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.240147   25.402629    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.264611   24.235946    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.059872   24.533738    ( 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  22:36:13  -3.17   +inf  -622.186325    3      1      
iter:   2  22:38:44  -3.84  -3.62  -622.185788    2      1      
iter:   3  22:41:16  -3.93  -3.67  -622.184188    3      1      
iter:   4  22:43:49  -4.38  -3.89  -622.184139    2      1      
iter:   5  22:46:21  -4.40  -3.96  -622.183846    2      1      
iter:   6  22:48:54  -4.42  -4.08  -622.183718    2      1      
iter:   7  22:51:25  -5.04  -4.13  -622.183645    2      1      
iter:   8  22:53:57  -5.30  -4.24  -622.183645    2      1      
iter:   9  22:56:30  -5.53  -4.29  -622.183666    2      1      
iter:  10  22:59:01  -5.55  -4.48  -622.183645    2      1      
iter:  11  23:01:32  -6.06  -4.69  -622.183645    2      1      
iter:  12  23:04:03  -6.28  -4.71  -622.183643    1      1      
iter:  13  23:06:35  -6.57  -4.77  -622.183634    2      1      
iter:  14  23:09:07  -6.54  -5.13  -622.183638    2      1      
iter:  15  23:11:39  -7.28  -5.10  -622.183639    1      1      
iter:  16  23:14:08  -7.15  -5.16  -622.183636    2      1      
iter:  17  23:16:36  -7.22  -5.33  -622.183635    2      1      
iter:  18  23:19:04  -7.85  -5.60  -622.183634    1      1      

Converged after 18 iterations.

Dipole moment: (-53.309306, -26.399838, 0.338281) |e|*Ang

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

Kinetic:       +665.448729
Potential:     -822.005153
External:        +0.000000
XC:            -497.859639
Entropy (-ST):   -0.005820
Local:          +32.235339
--------------------------
Free energy:   -622.186545
Extrapolated:  -622.183634

Fermi level: -5.96142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.71923    0.22211
  0   298     -6.62295    0.22192
  0   299     -5.43320    0.00112
  0   300     -5.20521    0.00012

  1   297     -6.69627    0.44416
  1   298     -6.64841    0.44398
  1   299     -5.20528    0.00023
  1   300     -5.20291    0.00023



Forces in eV/Ang:
  0 O    -0.00000    0.00054    2.34043
  1 Ti   -0.00000    0.00495   -3.81627
  2 Ti    0.00000   -0.00085    2.91932
  3 O    -2.48719    0.00031   -0.91522
  4 O     2.48719    0.00031   -0.91522
  5 O     0.00000   -0.00316    1.57909
  6 O    -0.00000    0.00315   -1.47446
  7 Ti    0.00000   -0.02909    1.99910
  8 Ti    0.00000   -0.00957   -1.55802
  9 O    -0.97143   -0.02271    0.24619
 10 O     0.97143   -0.02271    0.24619
 11 O     0.00000   -0.03051   -0.83747
 12 O    -0.00000    0.05206    0.08782
 13 Ti    0.00000   -0.01227   -0.01564
 14 Ti   -0.00000    0.16397   -0.02021
 15 O    -0.02234    0.01261    0.00172
 16 O     0.02234    0.01261    0.00172
 17 O    -0.00000    0.00928    0.02127
 18 O    -0.00000    0.06426   -0.05525
 19 Ti   -0.00000    0.02008    0.03523
 20 Ti   -0.00000    0.00967   -0.04691
 21 O     0.02345    0.00327    0.01114
 22 O    -0.02345    0.00327    0.01114
 23 O    -0.00000    0.05288   -0.01999
 24 O    -0.00000    0.00006    2.34284
 25 Ti    0.00000   -0.00942   -3.82048
 26 Ti    0.00000   -0.00013    2.91942
 27 O    -2.48677    0.00041   -0.91511
 28 O     2.48677    0.00041   -0.91511
 29 O     0.00000   -0.00364    1.61059
 30 O     0.00000   -0.00629   -1.47494
 31 Ti    0.00000   -0.00535    1.98433
 32 Ti   -0.00000    0.00100   -1.58426
 33 O    -0.97144    0.00104    0.25161
 34 O     0.97144    0.00104    0.25161
 35 O     0.00000   -0.03176   -0.83077
 36 O     0.00000   -0.03791   -0.01211
 37 Ti    0.00000   -0.06461    0.00253
 38 Ti    0.00000   -0.09168    0.05413
 39 O     0.00952   -0.01143    0.00235
 40 O    -0.00952   -0.01143    0.00235
 41 O     0.00000   -0.00343   -0.03330
 42 O     0.00000   -0.05920   -0.13390
 43 Ti   -0.00000    0.02568    0.04711
 44 Ti    0.00000   -0.11663    0.00276
 45 O    -0.07093    0.01083    0.01783
 46 O     0.07093    0.01083    0.01783
 47 O     0.00000   -0.17344    0.06337
 48 O     0.00000   -0.00254    2.34142
 49 Ti   -0.00000    0.00659   -3.82316
 50 Ti   -0.00000    0.00053    2.92123
 51 O    -2.48627   -0.00094   -0.91488
 52 O     2.48627   -0.00094   -0.91488
 53 O     0.00000   -0.00721    1.59308
 54 O     0.00000   -0.00387   -1.48065
 55 Ti   -0.00000    0.03005    2.00064
 56 Ti    0.00000   -0.00538   -1.56503
 57 O    -0.97764   -0.02687    0.24921
 58 O     0.97764   -0.02687    0.24921
 59 O     0.00000   -0.03842   -0.88607
 60 O     0.00000   -0.03398    0.03379
 61 Ti   -0.00000    0.07868    0.01891
 62 Ti    0.00000   -0.06886   -0.08091
 63 O     0.01227   -0.00685   -0.01877
 64 O    -0.01227   -0.00685   -0.01877
 65 O    -0.00000    0.03536   -0.00988
 66 O    -0.00000    0.01962    0.17719
 67 Ti    0.00000   -0.00446   -0.06317
 68 Ti   -0.00000    0.08503   -0.07096
 69 O     0.04525   -0.01452    0.00677
 70 O    -0.04525   -0.01452    0.00677
 71 O    -0.00000    0.02594   -0.03745
 72 O    -0.00000    0.27218    0.02469
 73 N     0.00000   -0.45630    0.20122
 74 O     0.00000   -0.91050    0.33268
 75 N    -0.00000    1.08862   -0.56217

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.466271   16.685233    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.030651   17.876099    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.451756   18.142848    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305063   -0.021596   17.994976    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252287   -0.021596   17.994976    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471268   19.292916    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.470506   20.016117    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.048232   21.541994    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.448320   21.115276    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507007   -0.039204   21.482965    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050342   -0.039204   21.482965    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.449774   22.623181    ( 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    4.454029   16.698358    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.957072   17.887554    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.447198   18.141921    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302255    2.960923   17.997822    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255094    2.960923   17.997822    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.445737   19.321132    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.460875   20.020108    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.933078   21.525069    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.441761   21.154524    ( 0.0000,  0.0000,  0.0000)
  45 O      4.513341    2.932434   21.476170    ( 0.0000,  0.0000,  0.0000)
  46 O      2.044008    2.932434   21.476170    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.441224   22.614257    ( 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    7.429346   16.692934    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.930403   17.894864    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.427360   18.151423    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303202    5.941720   18.002975    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254147    5.941720   18.002975    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.436095   19.302911    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441246   20.003203    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915561   21.545356    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.412808   21.132087    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507438    5.931632   21.476548    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049911    5.931632   21.476548    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.416190   22.624192    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.049489   25.692222    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.237649   25.405636    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.268223   24.238999    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.059519   24.540555    ( 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  00:12:56  -3.17   +inf  -622.176806    4      1      
iter:   2  00:15:28  -3.87  -3.61  -622.176178    2      1      
iter:   3  00:18:00  -4.00  -3.66  -622.174490    3      1      
iter:   4  00:20:32  -4.40  -3.88  -622.174394    2      1      
iter:   5  00:23:05  -4.42  -3.96  -622.174040    2      1      
iter:   6  00:25:37  -4.40  -4.07  -622.173901    2      1      
iter:   7  00:28:09  -5.04  -4.12  -622.173821    2      1      
iter:   8  00:30:41  -5.33  -4.24  -622.173818    2      1      
iter:   9  00:33:12  -5.51  -4.29  -622.173841    2      1      
iter:  10  00:35:44  -5.48  -4.45  -622.173822    2      1      
iter:  11  00:38:16  -5.96  -4.66  -622.173820    2      1      
iter:  12  00:40:47  -6.31  -4.68  -622.173819    1      1      
iter:  13  00:43:18  -6.52  -4.72  -622.173808    2      1      
iter:  14  00:45:50  -6.42  -5.09  -622.173813    2      1      
iter:  15  00:48:22  -6.73  -5.05  -622.173814    2      1      
iter:  16  00:50:53  -7.46  -5.15  -622.173812    1      1      

Converged after 16 iterations.

Dipole moment: (-53.309120, -26.334178, 0.341284) |e|*Ang

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

Kinetic:       +664.876768
Potential:     -821.564717
External:        +0.000000
XC:            -497.718832
Entropy (-ST):   -0.005815
Local:          +32.235877
--------------------------
Free energy:   -622.176720
Extrapolated:  -622.173812

Fermi level: -5.95862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.71640    0.22211
  0   298     -6.62008    0.22192
  0   299     -5.43018    0.00112
  0   300     -5.20270    0.00012

  1   297     -6.69339    0.44416
  1   298     -6.64559    0.44398
  1   299     -5.20218    0.00023
  1   300     -5.19989    0.00023



Forces in eV/Ang:
  0 O    -0.00000    0.00059    2.34069
  1 Ti   -0.00000    0.00551   -3.81500
  2 Ti    0.00000   -0.00096    2.92064
  3 O    -2.48716    0.00035   -0.91514
  4 O     2.48716    0.00035   -0.91514
  5 O     0.00000   -0.00319    1.57780
  6 O    -0.00000    0.00398   -1.47531
  7 Ti    0.00000   -0.03182    2.00146
  8 Ti    0.00000   -0.01235   -1.55536
  9 O    -0.97166   -0.02384    0.24493
 10 O     0.97166   -0.02384    0.24493
 11 O     0.00000   -0.03117   -0.83515
 12 O    -0.00000    0.07072    0.10539
 13 Ti    0.00000   -0.01404   -0.01666
 14 Ti   -0.00000    0.19705   -0.02733
 15 O    -0.02960    0.01537    0.00029
 16 O     0.02960    0.01537    0.00029
 17 O    -0.00000    0.01616    0.02218
 18 O    -0.00000    0.07783   -0.06660
 19 Ti   -0.00000    0.02352    0.03813
 20 Ti   -0.00000    0.02214   -0.05867
 21 O     0.03116    0.00559    0.01447
 22 O    -0.03116    0.00559    0.01447
 23 O    -0.00000    0.06427   -0.01951
 24 O    -0.00000    0.00016    2.34328
 25 Ti    0.00000   -0.01006   -3.81939
 26 Ti    0.00000   -0.00012    2.92053
 27 O    -2.48674    0.00049   -0.91504
 28 O     2.48674    0.00049   -0.91504
 29 O     0.00000   -0.00347    1.61114
 30 O     0.00000   -0.00664   -1.47545
 31 Ti    0.00000   -0.00707    1.98497
 32 Ti   -0.00000    0.00090   -1.58698
 33 O    -0.97174    0.00200    0.25222
 34 O     0.97174    0.00200    0.25222
 35 O     0.00000   -0.03144   -0.82635
 36 O     0.00000   -0.04499   -0.00774
 37 Ti    0.00000   -0.07368    0.00031
 38 Ti    0.00000   -0.11322    0.05682
 39 O     0.01629   -0.01085    0.00198
 40 O    -0.01629   -0.01085    0.00198
 41 O     0.00000   -0.00571   -0.04359
 42 O     0.00000   -0.07106   -0.16366
 43 Ti   -0.00000    0.03049    0.05595
 44 Ti    0.00000   -0.14283   -0.00268
 45 O    -0.08975    0.01154    0.01779
 46 O     0.08975    0.01154    0.01779
 47 O     0.00000   -0.20764    0.07283
 48 O     0.00000   -0.00268    2.34184
 49 Ti   -0.00000    0.00667   -3.82248
 50 Ti   -0.00000    0.00063    2.92278
 51 O    -2.48618   -0.00106   -0.91477
 52 O     2.48618   -0.00106   -0.91477
 53 O     0.00000   -0.00739    1.59378
 54 O     0.00000   -0.00443   -1.48228
 55 Ti   -0.00000    0.03449    2.00215
 56 Ti    0.00000   -0.00252   -1.56284
 57 O    -0.97866   -0.02697    0.24985
 58 O     0.97866   -0.02697    0.24985
 59 O     0.00000   -0.03927   -0.89103
 60 O     0.00000   -0.04484    0.03269
 61 Ti   -0.00000    0.08961    0.02426
 62 Ti    0.00000   -0.07390   -0.10394
 63 O     0.01378   -0.01052   -0.02548
 64 O    -0.01378   -0.01052   -0.02548
 65 O    -0.00000    0.02949   -0.01294
 66 O    -0.00000    0.01766    0.21409
 67 Ti    0.00000   -0.00285   -0.07396
 68 Ti   -0.00000    0.09371   -0.09372
 69 O     0.05416   -0.01402    0.00580
 70 O    -0.05416   -0.01402    0.00580
 71 O    -0.00000    0.03455   -0.04615
 72 O    -0.00000    0.40660    0.00333
 73 N     0.00000   -0.62688    0.22857
 74 O     0.00000   -1.17462    0.42932
 75 N    -0.00000    1.34857   -0.63899

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.465111   16.684976    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.030382   17.877469    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.450320   18.143248    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305297   -0.021856   17.995570    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252053   -0.021856   17.995570    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.471052   19.293317    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.469413   20.016982    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.048131   21.542283    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.448094   21.116107    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506865   -0.039483   21.482935    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050485   -0.039483   21.482935    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.449243   22.623135    ( 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    4.454391   16.698528    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.957085   17.887635    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.447912   18.142007    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302030    2.960546   17.998535    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255319    2.960546   17.998535    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.445525   19.322235    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.461262   20.021253    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.932983   21.524098    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.442697   21.155136    ( 0.0000,  0.0000,  0.0000)
  45 O      4.514165    2.932090   21.476162    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043184    2.932090   21.476162    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.443055   22.613474    ( 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    7.429855   16.693627    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.930443   17.894853    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.427422   18.152286    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303235    5.941390   18.003935    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254115    5.941390   18.003935    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.435733   19.304084    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441165   20.001321    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915485   21.545714    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.412563   21.133435    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507098    5.931591   21.477357    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050251    5.931591   21.477357    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.416092   22.624569    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.043302   25.691452    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.234953   25.408653    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.271150   24.241761    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.059159   24.547034    ( 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  01:09:36  -3.23   +inf  -622.165976    3      1      
iter:   2  01:12:08  -3.92  -3.65  -622.165450    2      1      
iter:   3  01:14:40  -4.02  -3.70  -622.163993    3      1      
iter:   4  01:17:12  -4.50  -3.93  -622.163960    2      1      
iter:   5  01:19:44  -4.49  -4.00  -622.163659    2      1      
iter:   6  01:22:16  -4.49  -4.13  -622.163553    2      1      
iter:   7  01:24:47  -5.10  -4.17  -622.163487    2      1      
iter:   8  01:27:19  -5.33  -4.29  -622.163487    2      1      
iter:   9  01:29:51  -5.61  -4.34  -622.163506    2      1      
iter:  10  01:32:23  -5.57  -4.49  -622.163491    2      1      
iter:  11  01:34:55  -5.97  -4.69  -622.163489    2      1      
iter:  12  01:37:26  -6.31  -4.73  -622.163488    1      1      
iter:  13  01:39:58  -6.61  -4.78  -622.163478    2      1      
iter:  14  01:42:30  -6.51  -5.15  -622.163483    2      1      
iter:  15  01:45:01  -6.64  -5.07  -622.163483    2      1      
iter:  16  01:47:34  -7.24  -5.15  -622.163482    1      1      
iter:  17  01:50:04  -6.98  -5.34  -622.163481    1      1      
iter:  18  01:52:32  -7.26  -5.36  -622.163481    2      1      
iter:  19  01:54:59  -7.51  -5.54  -622.163481    1      1      

Converged after 19 iterations.

Dipole moment: (-53.309018, -26.277589, 0.343378) |e|*Ang

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

Kinetic:       +664.337662
Potential:     -821.144980
External:        +0.000000
XC:            -497.590432
Entropy (-ST):   -0.005816
Local:          +32.237178
--------------------------
Free energy:   -622.166389
Extrapolated:  -622.163481

Fermi level: -5.95690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.71456    0.22211
  0   298     -6.61825    0.22192
  0   299     -5.42829    0.00112
  0   300     -5.20138    0.00012

  1   297     -6.69157    0.44416
  1   298     -6.64376    0.44398
  1   299     -5.20032    0.00023
  1   300     -5.19800    0.00022



Forces in eV/Ang:
  0 O    -0.00000    0.00063    2.34003
  1 Ti   -0.00000    0.00603   -3.81553
  2 Ti    0.00000   -0.00106    2.92016
  3 O    -2.48704    0.00038   -0.91533
  4 O     2.48704    0.00038   -0.91533
  5 O     0.00000   -0.00320    1.57706
  6 O    -0.00000    0.00472   -1.47542
  7 Ti    0.00000   -0.03435    2.00335
  8 Ti    0.00000   -0.01491   -1.55278
  9 O    -0.97177   -0.02485    0.24402
 10 O     0.97177   -0.02485    0.24402
 11 O     0.00000   -0.03156   -0.83231
 12 O    -0.00000    0.08453    0.12123
 13 Ti    0.00000   -0.01555   -0.01831
 14 Ti   -0.00000    0.22715   -0.03213
 15 O    -0.03566    0.01804   -0.00084
 16 O     0.03566    0.01804   -0.00084
 17 O    -0.00000    0.02150    0.02173
 18 O    -0.00000    0.08692   -0.07505
 19 Ti   -0.00000    0.02642    0.04628
 20 Ti   -0.00000    0.03322   -0.06290
 21 O     0.03767    0.00781    0.02094
 22 O    -0.03767    0.00781    0.02094
 23 O    -0.00000    0.07508   -0.01666
 24 O    -0.00000    0.00025    2.34277
 25 Ti    0.00000   -0.01068   -3.82013
 26 Ti    0.00000   -0.00012    2.91984
 27 O    -2.48663    0.00057   -0.91523
 28 O     2.48663    0.00057   -0.91523
 29 O     0.00000   -0.00333    1.61221
 30 O     0.00000   -0.00696   -1.47524
 31 Ti    0.00000   -0.00865    1.98534
 32 Ti   -0.00000    0.00079   -1.58935
 33 O    -0.97213    0.00296    0.25328
 34 O     0.97213    0.00296    0.25328
 35 O     0.00000   -0.03146   -0.82177
 36 O     0.00000   -0.05158   -0.00436
 37 Ti    0.00000   -0.08179    0.00039
 38 Ti    0.00000   -0.13198    0.06133
 39 O     0.02159   -0.01059    0.00142
 40 O    -0.02159   -0.01059    0.00142
 41 O     0.00000   -0.00778   -0.05310
 42 O     0.00000   -0.08023   -0.18696
 43 Ti   -0.00000    0.03445    0.07045
 44 Ti    0.00000   -0.16745   -0.00338
 45 O    -0.10663    0.01245    0.02307
 46 O     0.10663    0.01245    0.02307
 47 O     0.00000   -0.24018    0.08552
 48 O     0.00000   -0.00282    2.34130
 49 Ti   -0.00000    0.00678   -3.82363
 50 Ti   -0.00000    0.00072    2.92250
 51 O    -2.48601   -0.00117   -0.91494
 52 O     2.48601   -0.00117   -0.91494
 53 O     0.00000   -0.00756    1.59484
 54 O     0.00000   -0.00492   -1.48309
 55 Ti   -0.00000    0.03861    2.00336
 56 Ti   -0.00000    0.00014   -1.56040
 57 O    -0.97954   -0.02716    0.25079
 58 O     0.97954   -0.02716    0.25079
 59 O     0.00000   -0.04021   -0.89478
 60 O     0.00000   -0.05442    0.03347
 61 Ti   -0.00000    0.09980    0.02957
 62 Ti    0.00000   -0.07951   -0.12412
 63 O     0.01541   -0.01318   -0.03183
 64 O    -0.01541   -0.01318   -0.03183
 65 O    -0.00000    0.02368   -0.01524
 66 O    -0.00000    0.01556    0.24621
 67 Ti    0.00000   -0.00021   -0.08034
 68 Ti   -0.00000    0.10306   -0.10822
 69 O     0.06236   -0.01464    0.00758
 70 O    -0.06236   -0.01464    0.00758
 71 O    -0.00000    0.04191   -0.05249
 72 O    -0.00000    0.56445   -0.00351
 73 N     0.00000   -0.74533    0.23221
 74 O     0.00000   -1.39655    0.50834
 75 N    -0.00000    1.51415   -0.64696

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.463840   16.684831    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.030168   17.878626    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.448998   18.143662    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305564   -0.022148   17.996108    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251786   -0.022148   17.996108    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.470859   19.293760    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.468222   20.017872    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.048058   21.542673    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.447867   21.116985    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506761   -0.039774   21.482945    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050589   -0.039774   21.482945    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.448693   22.623104    ( 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    4.454757   16.698638    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.957073   17.887800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.448655   18.142167    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301779    2.960166   17.999141    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255570    2.960166   17.999141    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.445314   19.323202    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.461689   20.022368    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.932911   21.523286    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.443562   21.155755    ( 0.0000,  0.0000,  0.0000)
  45 O      4.514965    2.931802   21.476250    ( 0.0000,  0.0000,  0.0000)
  46 O      2.042385    2.931802   21.476250    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.444847   22.612844    ( 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    7.430384   16.694273    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.930540   17.894869    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.427439   18.153005    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303285    5.941118   18.004791    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254064    5.941118   18.004791    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.435061   19.305405    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441143   19.999478    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915461   21.546056    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.412371   21.134842    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506792    5.931433   21.478053    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050557    5.931433   21.478053    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.416049   22.624982    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.037781   25.691353    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.231898   25.411022    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.273681   24.245195    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.058037   24.553309    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:26:36  -3.28   +inf  -622.153461    3      1      
iter:   2  02:29:08  -3.97  -3.72  -622.153189    2      1      
iter:   3  02:31:40  -4.13  -3.76  -622.152209    3      1      
iter:   4  02:34:12  -4.47  -3.96  -622.152135    2      1      
iter:   5  02:36:45  -4.57  -4.05  -622.151992    2      1      
iter:   6  02:39:17  -4.56  -4.15  -622.151910    2      1      
iter:   7  02:41:49  -5.21  -4.20  -622.151851    2      1      
iter:   8  02:44:20  -5.55  -4.32  -622.151846    2      1      
iter:   9  02:46:52  -5.72  -4.39  -622.151873    2      1      
iter:  10  02:49:24  -5.62  -4.54  -622.151861    2      1      
iter:  11  02:51:56  -6.08  -4.72  -622.151858    2      1      
iter:  12  02:54:27  -6.49  -4.77  -622.151856    1      1      
iter:  13  02:56:59  -6.60  -4.82  -622.151846    2      1      
iter:  14  02:59:29  -6.68  -5.12  -622.151848    2      1      
iter:  15  03:01:57  -7.39  -5.27  -622.151850    1      1      
iter:  16  03:04:25  -7.50  -5.35  -622.151849    2      1      

Converged after 16 iterations.

Dipole moment: (-53.308890, -26.209770, 0.347592) |e|*Ang

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

Kinetic:       +663.935373
Potential:     -820.831735
External:        +0.000000
XC:            -497.490092
Entropy (-ST):   -0.005815
Local:          +32.237512
--------------------------
Free energy:   -622.154756
Extrapolated:  -622.151849

Fermi level: -5.95292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.71054    0.22211
  0   298     -6.61422    0.22192
  0   299     -5.42411    0.00112
  0   300     -5.19767    0.00012

  1   297     -6.68752    0.44416
  1   298     -6.63975    0.44398
  1   299     -5.19611    0.00023
  1   300     -5.19382    0.00022



Forces in eV/Ang:
  0 O    -0.00000    0.00067    2.34042
  1 Ti   -0.00000    0.00646   -3.81446
  2 Ti    0.00000   -0.00113    2.92141
  3 O    -2.48689    0.00042   -0.91516
  4 O     2.48689    0.00042   -0.91516
  5 O     0.00000   -0.00324    1.57630
  6 O    -0.00000    0.00543   -1.47616
  7 Ti    0.00000   -0.03637    2.00493
  8 Ti    0.00000   -0.01748   -1.55096
  9 O    -0.97209   -0.02570    0.24281
 10 O     0.97209   -0.02570    0.24281
 11 O     0.00000   -0.03225   -0.83034
 12 O    -0.00000    0.09662    0.13423
 13 Ti    0.00000   -0.01704   -0.01904
 14 Ti   -0.00000    0.25253   -0.03699
 15 O    -0.04207    0.02086   -0.00195
 16 O     0.04207    0.02086   -0.00195
 17 O    -0.00000    0.02587    0.02310
 18 O    -0.00000    0.09300   -0.08188
 19 Ti   -0.00000    0.02994    0.04406
 20 Ti   -0.00000    0.04200   -0.07564
 21 O     0.04298    0.01039    0.02328
 22 O    -0.04298    0.01039    0.02328
 23 O    -0.00000    0.08624   -0.01664
 24 O    -0.00000    0.00032    2.34328
 25 Ti    0.00000   -0.01113   -3.81920
 26 Ti    0.00000   -0.00013    2.92090
 27 O    -2.48648    0.00064   -0.91504
 28 O     2.48648    0.00064   -0.91504
 29 O     0.00000   -0.00321    1.61275
 30 O     0.00000   -0.00728   -1.47570
 31 Ti    0.00000   -0.01005    1.98549
 32 Ti   -0.00000    0.00089   -1.59133
 33 O    -0.97264    0.00357    0.25376
 34 O     0.97264    0.00357    0.25376
 35 O     0.00000   -0.03124   -0.81817
 36 O     0.00000   -0.05848   -0.00032
 37 Ti    0.00000   -0.08762   -0.00181
 38 Ti    0.00000   -0.14911    0.06365
 39 O     0.02755   -0.01009    0.00061
 40 O    -0.02755   -0.01009    0.00061
 41 O     0.00000   -0.00926   -0.06032
 42 O     0.00000   -0.08910   -0.20711
 43 Ti   -0.00000    0.03912    0.07587
 44 Ti    0.00000   -0.18700   -0.01063
 45 O    -0.12098    0.01228    0.02238
 46 O     0.12098    0.01228    0.02238
 47 O     0.00000   -0.27268    0.09403
 48 O     0.00000   -0.00293    2.34178
 49 Ti   -0.00000    0.00680   -3.82301
 50 Ti   -0.00000    0.00079    2.92391
 51 O    -2.48581   -0.00129   -0.91474
 52 O     2.48581   -0.00129   -0.91474
 53 O     0.00000   -0.00769    1.59553
 54 O     0.00000   -0.00539   -1.48448
 55 Ti   -0.00000    0.04202    2.00415
 56 Ti   -0.00000    0.00257   -1.55879
 57 O    -0.98049   -0.02721    0.25118
 58 O     0.98049   -0.02721    0.25118
 59 O     0.00000   -0.04101   -0.89902
 60 O     0.00000   -0.06449    0.03372
 61 Ti   -0.00000    0.10731    0.03373
 62 Ti    0.00000   -0.08264   -0.14226
 63 O     0.01644   -0.01644   -0.03766
 64 O    -0.01644   -0.01644   -0.03766
 65 O    -0.00000    0.01998   -0.01576
 66 O    -0.00000    0.01274    0.27600
 67 Ti   -0.00000    0.00053   -0.09203
 68 Ti   -0.00000    0.10930   -0.12949
 69 O     0.07015   -0.01370    0.00697
 70 O    -0.07015   -0.01370    0.00697
 71 O    -0.00000    0.04683   -0.06063
 72 O    -0.00000    0.72180   -0.01415
 73 N     0.00000   -0.87227    0.26347
 74 O     0.00000   -1.62281    0.57627
 75 N    -0.00000    1.72667   -0.73858

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.462546   16.684773    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.030006   17.879746    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.447808   18.144064    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305811   -0.022402   17.996616    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251538   -0.022402   17.996616    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.470687   19.294241    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.466984   20.018742    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.047995   21.543001    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.447653   21.117766    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506683   -0.040063   21.482911    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050667   -0.040063   21.482911    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.448190   22.623023    ( 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    4.455082   16.698725    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.956992   17.887954    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.449314   18.142374    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301546    2.959798   17.999739    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255804    2.959798   17.999739    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.445142   19.324102    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.462082   20.023378    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.932848   21.522497    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.444362   21.156275    ( 0.0000,  0.0000,  0.0000)
  45 O      4.515703    2.931530   21.476330    ( 0.0000,  0.0000,  0.0000)
  46 O      2.041647    2.931530   21.476330    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.446438   22.612266    ( 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    7.430880   16.694941    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.930678   17.894906    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.427390   18.153563    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303351    5.940868   18.005603    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253999    5.940868   18.005603    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.434353   19.306778    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441138   19.997743    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915422   21.546218    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.412259   21.136132    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506533    5.931237   21.478702    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050816    5.931237   21.478702    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.416007   22.625307    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.032549   25.691423    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.228886   25.413517    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.275420   24.249403    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.057068   24.559283    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:28:30  -3.36   +inf  -622.142274    3      1      
iter:   2  03:31:02  -4.06  -3.81  -622.142115    2      1      
iter:   3  03:33:34  -4.17  -3.85  -622.141422    2      1      
iter:   4  03:36:06  -4.72  -4.05  -622.141436    2      1      
iter:   5  03:38:38  -4.69  -4.11  -622.141322    2      1      
iter:   6  03:41:09  -4.75  -4.25  -622.141275    2      1      
iter:   7  03:43:40  -5.36  -4.32  -622.141234    2      1      
iter:   8  03:46:12  -5.59  -4.43  -622.141236    2      1      
iter:   9  03:48:44  -5.87  -4.50  -622.141255    2      1      
iter:  10  03:51:15  -5.95  -4.64  -622.141243    2      1      
iter:  11  03:53:46  -6.27  -4.84  -622.141244    2      1      
iter:  12  03:56:18  -6.71  -4.88  -622.141243    1      1      
iter:  13  03:58:50  -6.88  -5.00  -622.141240    2      1      
iter:  14  04:01:21  -7.14  -5.20  -622.141240    2      1      
iter:  15  04:03:54  -7.70  -5.26  -622.141238    2      1      

Converged after 15 iterations.

Dipole moment: (-53.308779, -26.143735, 0.349204) |e|*Ang

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

Kinetic:       +663.629540
Potential:     -820.591858
External:        +0.000000
XC:            -497.413220
Entropy (-ST):   -0.005811
Local:          +32.237205
--------------------------
Free energy:   -622.144144
Extrapolated:  -622.141238

Fermi level: -5.95146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.70911    0.22211
  0   298     -6.61277    0.22192
  0   299     -5.42257    0.00112
  0   300     -5.19625    0.00012

  1   297     -6.68608    0.44416
  1   298     -6.63832    0.44398
  1   299     -5.19453    0.00023
  1   300     -5.19228    0.00022



Forces in eV/Ang:
  0 O    -0.00000    0.00068    2.34017
  1 Ti   -0.00000    0.00683   -3.81452
  2 Ti    0.00000   -0.00123    2.92152
  3 O    -2.48686    0.00045   -0.91530
  4 O     2.48686    0.00045   -0.91530
  5 O     0.00000   -0.00335    1.57576
  6 O    -0.00000    0.00594   -1.47659
  7 Ti    0.00000   -0.03801    2.00663
  8 Ti    0.00000   -0.01964   -1.54893
  9 O    -0.97226   -0.02662    0.24191
 10 O     0.97226   -0.02662    0.24191
 11 O     0.00000   -0.03289   -0.82872
 12 O    -0.00000    0.10714    0.14498
 13 Ti    0.00000   -0.01783   -0.01861
 14 Ti   -0.00000    0.27496   -0.03988
 15 O    -0.04782    0.02318   -0.00284
 16 O     0.04782    0.02318   -0.00284
 17 O    -0.00000    0.02990    0.02153
 18 O    -0.00000    0.09471   -0.08777
 19 Ti   -0.00000    0.03334    0.04698
 20 Ti   -0.00000    0.05143   -0.08076
 21 O     0.04697    0.01284    0.02759
 22 O    -0.04697    0.01284    0.02759
 23 O    -0.00000    0.09690   -0.01321
 24 O    -0.00000    0.00038    2.34312
 25 Ti    0.00000   -0.01146   -3.81935
 26 Ti    0.00000   -0.00010    2.92084
 27 O    -2.48648    0.00070   -0.91519
 28 O     2.48648    0.00070   -0.91519
 29 O     0.00000   -0.00309    1.61312
 30 O     0.00000   -0.00748   -1.47587
 31 Ti    0.00000   -0.01127    1.98641
 32 Ti   -0.00000    0.00091   -1.59224
 33 O    -0.97312    0.00391    0.25459
 34 O     0.97312    0.00391    0.25459
 35 O     0.00000   -0.03105   -0.81493
 36 O     0.00000   -0.06479    0.00439
 37 Ti    0.00000   -0.09138   -0.00280
 38 Ti    0.00000   -0.16525    0.06585
 39 O     0.03308   -0.00959    0.00001
 40 O    -0.03308   -0.00959    0.00001
 41 O     0.00000   -0.01140   -0.06825
 42 O     0.00000   -0.09658   -0.22399
 43 Ti   -0.00000    0.04255    0.08735
 44 Ti    0.00000   -0.20561   -0.01330
 45 O    -0.13450    0.01199    0.02432
 46 O     0.13450    0.01199    0.02432
 47 O     0.00000   -0.30305    0.10498
 48 O     0.00000   -0.00301    2.34164
 49 Ti   -0.00000    0.00678   -3.82343
 50 Ti   -0.00000    0.00086    2.92422
 51 O    -2.48576   -0.00137   -0.91486
 52 O     2.48576   -0.00137   -0.91486
 53 O     0.00000   -0.00778    1.59643
 54 O     0.00000   -0.00578   -1.48546
 55 Ti   -0.00000    0.04486    2.00518
 56 Ti   -0.00000    0.00464   -1.55717
 57 O    -0.98123   -0.02698    0.25178
 58 O     0.98123   -0.02698    0.25178
 59 O     0.00000   -0.04181   -0.90279
 60 O     0.00000   -0.07418    0.03393
 61 Ti   -0.00000    0.11194    0.03833
 62 Ti    0.00000   -0.08422   -0.15793
 63 O     0.01708   -0.02005   -0.04273
 64 O    -0.01708   -0.02005   -0.04273
 65 O    -0.00000    0.01487   -0.01755
 66 O    -0.00000    0.00907    0.29911
 67 Ti   -0.00000    0.00195   -0.09613
 68 Ti   -0.00000    0.11375   -0.14256
 69 O     0.07660   -0.01291    0.00848
 70 O    -0.07660   -0.01291    0.00848
 71 O    -0.00000    0.05045   -0.06591
 72 O    -0.00000    0.83524   -0.03286
 73 N     0.00000   -0.98773    0.29725
 74 O     0.00000   -1.78884    0.62035
 75 N    -0.00000    1.87502   -0.84899

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.461178   16.684880    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.029952   17.880882    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.446847   18.144485    ( 0.0000,  0.0000,  0.0000)
  15 O      1.306039   -0.022554   17.997086    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251310   -0.022554   17.997086    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.470538   19.294773    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.465646   20.019550    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.047945   21.543311    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.447453   21.118514    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506611   -0.040367   21.482787    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050739   -0.040367   21.482787    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.447800   22.622851    ( 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    4.455322   16.698738    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.956738   17.888105    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.449768   18.142737    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301319    2.959442   18.000395    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256030    2.959442   18.000395    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.445074   19.324864    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.462398   20.024208    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.932777   21.521870    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.445047   21.156724    ( 0.0000,  0.0000,  0.0000)
  45 O      4.516343    2.931285   21.476470    ( 0.0000,  0.0000,  0.0000)
  46 O      2.041006    2.931285   21.476470    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.447625   22.611783    ( 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    7.431337   16.695735    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.930890   17.894986    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.427150   18.153847    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303455    5.940671   18.006395    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253894    5.940671   18.006395    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.433744   19.308211    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441188   19.996141    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915318   21.546083    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.412383   21.137377    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506364    5.930958   21.479348    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050985    5.930958   21.479348    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.415910   22.625465    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.026749   25.691611    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.225518   25.416935    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.276687   24.255159    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.056095   24.565188    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:23:31  -3.30   +inf  -622.133732    3      1      
iter:   2  04:26:03  -4.04  -3.76  -622.133341    2      1      
iter:   3  04:28:35  -4.06  -3.82  -622.132323    3      1      
iter:   4  04:31:08  -4.84  -4.06  -622.132386    2      1      
iter:   5  04:33:41  -4.79  -4.12  -622.132247    2      1      
iter:   6  04:36:13  -4.74  -4.26  -622.132188    2      1      
iter:   7  04:38:46  -5.38  -4.30  -622.132140    2      1      
iter:   8  04:41:18  -5.42  -4.46  -622.132141    2      1      
iter:   9  04:43:50  -5.84  -4.51  -622.132156    2      1      
iter:  10  04:46:22  -5.95  -4.63  -622.132144    2      1      
iter:  11  04:48:54  -6.10  -4.83  -622.132146    2      1      
iter:  12  04:51:26  -6.59  -4.89  -622.132145    1      1      
iter:  13  04:53:58  -6.91  -4.97  -622.132143    2      1      
iter:  14  04:56:29  -6.84  -5.20  -622.132143    2      1      
iter:  15  04:59:01  -7.22  -5.19  -622.132141    2      1      
iter:  16  05:01:31  -7.33  -5.33  -622.132140    2      1      
iter:  17  05:03:58  -7.34  -5.43  -622.132142    2      1      
iter:  18  05:06:26  -7.94  -5.71  -622.132142    1      1      

Converged after 18 iterations.

Dipole moment: (-53.308710, -26.085316, 0.348107) |e|*Ang

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

Kinetic:       +663.306131
Potential:     -820.341299
External:        +0.000000
XC:            -497.333284
Entropy (-ST):   -0.005808
Local:          +32.239214
--------------------------
Free energy:   -622.135047
Extrapolated:  -622.132142

Fermi level: -5.95252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.71018    0.22211
  0   298     -6.61383    0.22192
  0   299     -5.42363    0.00112
  0   300     -5.19700    0.00012

  1   297     -6.68714    0.44416
  1   298     -6.63939    0.44398
  1   299     -5.19556    0.00023
  1   300     -5.19335    0.00022



Forces in eV/Ang:
  0 O    -0.00000    0.00064    2.34004
  1 Ti   -0.00000    0.00724   -3.81517
  2 Ti    0.00000   -0.00126    2.92120
  3 O    -2.48669    0.00045   -0.91542
  4 O     2.48669    0.00045   -0.91542
  5 O     0.00000   -0.00352    1.57610
  6 O    -0.00000    0.00622   -1.47678
  7 Ti    0.00000   -0.03847    2.00837
  8 Ti    0.00000   -0.02112   -1.54703
  9 O    -0.97264   -0.02758    0.24140
 10 O     0.97264   -0.02758    0.24140
 11 O     0.00000   -0.03330   -0.82754
 12 O    -0.00000    0.12072    0.15282
 13 Ti    0.00000   -0.01796   -0.01688
 14 Ti   -0.00000    0.28917   -0.04108
 15 O    -0.05344    0.02450   -0.00437
 16 O     0.05344    0.02450   -0.00437
 17 O    -0.00000    0.03429    0.01860
 18 O    -0.00000    0.09427   -0.09237
 19 Ti   -0.00000    0.03449    0.04909
 20 Ti   -0.00000    0.06276   -0.08309
 21 O     0.05110    0.01623    0.03343
 22 O    -0.05110    0.01623    0.03343
 23 O    -0.00000    0.10613   -0.00783
 24 O    -0.00000    0.00044    2.34301
 25 Ti    0.00000   -0.01153   -3.81984
 26 Ti    0.00000   -0.00011    2.92039
 27 O    -2.48635    0.00073   -0.91531
 28 O     2.48635    0.00073   -0.91531
 29 O     0.00000   -0.00299    1.61359
 30 O     0.00000   -0.00754   -1.47583
 31 Ti    0.00000   -0.01218    1.98793
 32 Ti   -0.00000    0.00066   -1.59167
 33 O    -0.97394    0.00379    0.25568
 34 O     0.97394    0.00379    0.25568
 35 O     0.00000   -0.03081   -0.81208
 36 O     0.00000   -0.07092    0.01091
 37 Ti    0.00000   -0.09146   -0.00391
 38 Ti    0.00000   -0.17837    0.06593
 39 O     0.03864   -0.00786   -0.00147
 40 O    -0.03864   -0.00786   -0.00147
 41 O     0.00000   -0.01484   -0.07605
 42 O     0.00000   -0.10253   -0.23790
 43 Ti   -0.00000    0.04488    0.09859
 44 Ti    0.00000   -0.22069   -0.01677
 45 O    -0.14795    0.01196    0.02648
 46 O     0.14795    0.01196    0.02648
 47 O     0.00000   -0.32977    0.11356
 48 O     0.00000   -0.00304    2.34160
 49 Ti   -0.00000    0.00645   -3.82424
 50 Ti   -0.00000    0.00089    2.92398
 51 O    -2.48559   -0.00142   -0.91497
 52 O     2.48559   -0.00142   -0.91497
 53 O     0.00000   -0.00781    1.59806
 54 O     0.00000   -0.00607   -1.48603
 55 Ti   -0.00000    0.04624    2.00632
 56 Ti   -0.00000    0.00626   -1.55584
 57 O    -0.98205   -0.02636    0.25265
 58 O     0.98205   -0.02636    0.25265
 59 O     0.00000   -0.04266   -0.90451
 60 O     0.00000   -0.08446    0.03114
 61 Ti   -0.00000    0.11168    0.04261
 62 Ti    0.00000   -0.08097   -0.16915
 63 O     0.01665   -0.02367   -0.04805
 64 O    -0.01665   -0.02367   -0.04805
 65 O    -0.00000    0.00845   -0.02159
 66 O    -0.00000    0.00404    0.32294
 67 Ti   -0.00000    0.00501   -0.09514
 68 Ti   -0.00000    0.11233   -0.15244
 69 O     0.08208   -0.01118    0.00970
 70 O    -0.08208   -0.01118    0.00970
 71 O    -0.00000    0.05310   -0.07178
 72 O    -0.00000    0.92279   -0.06270
 73 N     0.00000   -1.09192    0.31823
 74 O     0.00000   -1.91047    0.63222
 75 N    -0.00000    1.96108   -0.88649

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.459963   16.685070    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.029852   17.881940    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.446132   18.144875    ( 0.0000,  0.0000,  0.0000)
  15 O      1.306217   -0.022752   17.997544    ( 0.0000,  0.0000,  0.0000)
  16 O      5.251132   -0.022752   17.997544    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.470451   19.295278    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.464320   20.020314    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.047831   21.543726    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.447358   21.119264    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506596   -0.040609   21.482820    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050754   -0.040609   21.482820    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.447544   22.622813    ( 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    4.455530   16.698854    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.956562   17.888285    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.450154   18.143047    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301160    2.959090   18.000964    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256190    2.959090   18.000964    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.444887   19.325581    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.462635   20.024870    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.932771   21.521390    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.445548   21.157160    ( 0.0000,  0.0000,  0.0000)
  45 O      4.516833    2.931060   21.476647    ( 0.0000,  0.0000,  0.0000)
  46 O      2.040516    2.931060   21.476647    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.448584   22.611476    ( 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    7.431706   16.696425    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.931139   17.895134    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.426975   18.154053    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303539    5.940396   18.007090    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253811    5.940396   18.007090    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.432892   19.309599    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441162   19.994806    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915363   21.546103    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.412450   21.138522    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506244    5.930697   21.479981    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051105    5.930697   21.479981    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.415942   22.625679    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.021623   25.691915    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.221824   25.419489    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.277499   24.260374    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.055054   24.570289    ( 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  05:16:08  -3.42   +inf  -622.126075    3      1      
iter:   2  05:18:41  -4.17  -3.84  -622.125814    2      1      
iter:   3  05:21:13  -4.20  -3.90  -622.125116    3      1      
iter:   4  05:23:45  -4.99  -4.14  -622.125165    2      1      
iter:   5  05:26:17  -4.95  -4.21  -622.125096    2      1      
iter:   6  05:28:49  -4.92  -4.34  -622.125060    2      1      
iter:   7  05:31:20  -5.55  -4.38  -622.125023    2      1      
iter:   8  05:33:52  -5.57  -4.53  -622.125024    2      1      
iter:   9  05:36:24  -5.99  -4.59  -622.125037    2      1      
iter:  10  05:38:56  -6.20  -4.71  -622.125027    2      1      
iter:  11  05:41:27  -6.30  -4.92  -622.125029    2      1      
iter:  12  05:43:59  -6.84  -4.97  -622.125028    2      1      
iter:  13  05:46:31  -7.06  -5.10  -622.125028    2      1      
iter:  14  05:49:02  -7.32  -5.23  -622.125028    1      1      
iter:  15  05:51:31  -7.49  -5.27  -622.125027    2      1      

Converged after 15 iterations.

Dipole moment: (-53.308644, -26.034363, 0.349217) |e|*Ang

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

Kinetic:       +663.060152
Potential:     -820.149384
External:        +0.000000
XC:            -497.271867
Entropy (-ST):   -0.005804
Local:          +32.238974
--------------------------
Free energy:   -622.127928
Extrapolated:  -622.125027

Fermi level: -5.95133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.70908    0.22211
  0   298     -6.61270    0.22192
  0   299     -5.42238    0.00112
  0   300     -5.19556    0.00012

  1   297     -6.68601    0.44416
  1   298     -6.63828    0.44398
  1   299     -5.19426    0.00023
  1   300     -5.19210    0.00022



Forces in eV/Ang:
  0 O    -0.00000    0.00063    2.34042
  1 Ti   -0.00000    0.00748   -3.81462
  2 Ti    0.00000   -0.00130    2.92220
  3 O    -2.48656    0.00047   -0.91521
  4 O     2.48656    0.00047   -0.91521
  5 O     0.00000   -0.00367    1.57613
  6 O    -0.00000    0.00647   -1.47751
  7 Ti    0.00000   -0.03878    2.00925
  8 Ti    0.00000   -0.02279   -1.54580
  9 O    -0.97305   -0.02830    0.24054
 10 O     0.97305   -0.02830    0.24054
 11 O     0.00000   -0.03389   -0.82713
 12 O    -0.00000    0.12971    0.15831
 13 Ti    0.00000   -0.01856   -0.01732
 14 Ti   -0.00000    0.29872   -0.04199
 15 O    -0.05760    0.02569   -0.00562
 16 O     0.05760    0.02569   -0.00562
 17 O    -0.00000    0.03612    0.01727
 18 O    -0.00000    0.09010   -0.09485
 19 Ti   -0.00000    0.03674    0.04418
 20 Ti   -0.00000    0.06824   -0.08986
 21 O     0.05309    0.01864    0.03525
 22 O    -0.05309    0.01864    0.03525
 23 O    -0.00000    0.11254   -0.00531
 24 O    -0.00000    0.00048    2.34341
 25 Ti    0.00000   -0.01159   -3.81925
 26 Ti    0.00000   -0.00011    2.92127
 27 O    -2.48624    0.00077   -0.91508
 28 O     2.48624    0.00077   -0.91508
 29 O     0.00000   -0.00291    1.61370
 30 O     0.00000   -0.00761   -1.47638
 31 Ti    0.00000   -0.01291    1.98854
 32 Ti   -0.00000    0.00077   -1.59141
 33 O    -0.97471    0.00360    0.25606
 34 O     0.97471    0.00360    0.25606
 35 O     0.00000   -0.03069   -0.81063
 36 O     0.00000   -0.07604    0.01496
 37 Ti    0.00000   -0.09104   -0.00631
 38 Ti    0.00000   -0.18761    0.06567
 39 O     0.04268   -0.00704   -0.00313
 40 O    -0.04268   -0.00704   -0.00313
 41 O     0.00000   -0.01633   -0.08143
 42 O     0.00000   -0.10711   -0.24676
 43 Ti   -0.00000    0.04763    0.10405
 44 Ti    0.00000   -0.22984   -0.02322
 45 O    -0.15622    0.01189    0.02582
 46 O     0.15622    0.01189    0.02582
 47 O     0.00000   -0.34970    0.11859
 48 O     0.00000   -0.00307    2.34203
 49 Ti   -0.00000    0.00629   -3.82383
 50 Ti   -0.00000    0.00092    2.92507
 51 O    -2.48545   -0.00147   -0.91474
 52 O     2.48545   -0.00147   -0.91474
 53 O     0.00000   -0.00783    1.59898
 54 O     0.00000   -0.00633   -1.48710
 55 Ti   -0.00000    0.04728    2.00661
 56 Ti   -0.00000    0.00771   -1.55466
 57 O    -0.98279   -0.02591    0.25282
 58 O     0.98279   -0.02591    0.25282
 59 O     0.00000   -0.04338   -0.90684
 60 O     0.00000   -0.09264    0.02963
 61 Ti   -0.00000    0.11106    0.04463
 62 Ti    0.00000   -0.07881   -0.17781
 63 O     0.01636   -0.02600   -0.05254
 64 O    -0.01636   -0.02600   -0.05254
 65 O    -0.00000    0.00294   -0.02169
 66 O     0.00000   -0.00049    0.34043
 67 Ti   -0.00000    0.00518   -0.09882
 68 Ti   -0.00000    0.11128   -0.16316
 69 O     0.08625   -0.00988    0.00933
 70 O    -0.08625   -0.00988    0.00933
 71 O    -0.00000    0.05250   -0.07626
 72 O    -0.00000    0.95696   -0.07263
 73 N     0.00000   -1.10255    0.32649
 74 O     0.00000   -1.98385    0.65871
 75 N    -0.00000    1.99512   -0.86734

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.458762   16.685313    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.029828   17.883075    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.445425   18.145282    ( 0.0000,  0.0000,  0.0000)
  15 O      1.306357   -0.022863   17.997979    ( 0.0000,  0.0000,  0.0000)
  16 O      5.250992   -0.022863   17.997979    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.470360   19.295782    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.462853   20.021074    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.047780   21.544057    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.447265   21.119938    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506603   -0.040872   21.482752    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050746   -0.040872   21.482752    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.447250   22.622672    ( 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    4.455661   16.698933    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.956239   17.888408    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.450402   18.143447    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301009    2.958760   18.001605    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256340    2.958760   18.001605    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.444796   19.326244    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.462858   20.025447    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.932713   21.520918    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.446003   21.157507    ( 0.0000,  0.0000,  0.0000)
  45 O      4.517250    2.930840   21.476808    ( 0.0000,  0.0000,  0.0000)
  46 O      2.040099    2.930840   21.476808    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.449284   22.611194    ( 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    7.432006   16.697216    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.931377   17.895281    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.426702   18.154121    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303638    5.940154   18.007799    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253712    5.940154   18.007799    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.432190   19.311001    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441158   19.993590    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915301   21.545882    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.412617   21.139604    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506151    5.930400   21.480632    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051199    5.930400   21.480632    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.415884   22.625684    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.016123   25.691758    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.218223   25.423069    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.277757   24.266271    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.053775   24.576200    ( 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  06:06:18  -3.35   +inf  -622.119527    3      1      
iter:   2  06:08:51  -4.08  -3.85  -622.119254    2      1      
iter:   3  06:11:23  -4.09  -3.92  -622.118544    2      1      
iter:   4  06:13:54  -4.90  -4.15  -622.118594    2      1      
iter:   5  06:16:26  -4.93  -4.21  -622.118536    2      1      
iter:   6  06:18:58  -4.85  -4.35  -622.118508    2      1      
iter:   7  06:21:30  -5.47  -4.40  -622.118472    2      1      
iter:   8  06:24:01  -5.48  -4.57  -622.118470    2      1      
iter:   9  06:26:33  -5.89  -4.63  -622.118485    2      1      
iter:  10  06:29:04  -6.20  -4.74  -622.118479    2      1      
iter:  11  06:31:35  -6.53  -4.83  -622.118477    2      1      
iter:  12  06:34:06  -6.75  -4.89  -622.118479    1      1      
iter:  13  06:36:38  -6.93  -5.10  -622.118473    2      1      
iter:  14  06:39:06  -7.23  -5.30  -622.118472    1      1      
iter:  15  06:41:33  -7.33  -5.45  -622.118474    1      1      
iter:  16  06:44:00  -7.65  -5.56  -622.118474    1      1      

Converged after 16 iterations.

Dipole moment: (-53.308582, -25.986497, 0.346993) |e|*Ang

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

Kinetic:       +662.853149
Potential:     -819.989268
External:        +0.000000
XC:            -497.219835
Entropy (-ST):   -0.005798
Local:          +32.240378
--------------------------
Free energy:   -622.121373
Extrapolated:  -622.118474

Fermi level: -5.95339

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.71121    0.22211
  0   298     -6.61482    0.22192
  0   299     -5.42449    0.00112
  0   300     -5.19705    0.00012

  1   297     -6.68814    0.44416
  1   298     -6.64041    0.44398
  1   299     -5.19632    0.00023
  1   300     -5.19421    0.00022



Forces in eV/Ang:
  0 O    -0.00000    0.00058    2.34033
  1 Ti   -0.00000    0.00779   -3.81560
  2 Ti    0.00000   -0.00133    2.92164
  3 O    -2.48646    0.00047   -0.91537
  4 O     2.48646    0.00047   -0.91537
  5 O     0.00000   -0.00386    1.57665
  6 O    -0.00000    0.00653   -1.47762
  7 Ti    0.00000   -0.03853    2.01050
  8 Ti    0.00000   -0.02391   -1.54421
  9 O    -0.97345   -0.02914    0.24023
 10 O     0.97345   -0.02914    0.24023
 11 O     0.00000   -0.03435   -0.82654
 12 O    -0.00000    0.14043    0.16247
 13 Ti    0.00000   -0.01895   -0.01678
 14 Ti   -0.00000    0.30731   -0.04095
 15 O    -0.06131    0.02597   -0.00731
 16 O     0.06131    0.02597   -0.00731
 17 O    -0.00000    0.03826    0.01373
 18 O    -0.00000    0.08624   -0.09901
 19 Ti   -0.00000    0.03818    0.04429
 20 Ti   -0.00000    0.07537   -0.09022
 21 O     0.05423    0.02202    0.03985
 22 O    -0.05423    0.02202    0.03985
 23 O    -0.00000    0.12080    0.00015
 24 O    -0.00000    0.00052    2.34332
 25 Ti    0.00000   -0.01153   -3.82005
 26 Ti    0.00000   -0.00011    2.92060
 27 O    -2.48617    0.00079   -0.91526
 28 O     2.48617    0.00079   -0.91526
 29 O     0.00000   -0.00283    1.61398
 30 O     0.00000   -0.00756   -1.47634
 31 Ti    0.00000   -0.01346    1.99016
 32 Ti   -0.00000    0.00060   -1.58983
 33 O    -0.97553    0.00322    0.25695
 34 O     0.97553    0.00322    0.25695
 35 O     0.00000   -0.03053   -0.80898
 36 O     0.00000   -0.08073    0.01988
 37 Ti    0.00000   -0.08825   -0.00670
 38 Ti    0.00000   -0.19646    0.06478
 39 O     0.04663   -0.00543   -0.00564
 40 O    -0.04663   -0.00543   -0.00564
 41 O     0.00000   -0.01902   -0.08887
 42 O     0.00000   -0.11194   -0.25542
 43 Ti   -0.00000    0.04930    0.11556
 44 Ti    0.00000   -0.23877   -0.02498
 45 O    -0.16427    0.01193    0.02675
 46 O     0.16427    0.01193    0.02675
 47 O     0.00000   -0.36668    0.12203
 48 O     0.00000   -0.00308    2.34203
 49 Ti   -0.00000    0.00592   -3.82485
 50 Ti   -0.00000    0.00095    2.92458
 51 O    -2.48536   -0.00149   -0.91491
 52 O     2.48536   -0.00149   -0.91491
 53 O     0.00000   -0.00783    1.60052
 54 O     0.00000   -0.00652   -1.48739
 55 Ti   -0.00000    0.04761    2.00746
 56 Ti   -0.00000    0.00886   -1.55328
 57 O    -0.98347   -0.02519    0.25351
 58 O     0.98347   -0.02519    0.25351
 59 O     0.00000   -0.04408   -0.90776
 60 O     0.00000   -0.10046    0.02550
 61 Ti   -0.00000    0.10738    0.04810
 62 Ti    0.00000   -0.07558   -0.18322
 63 O     0.01544   -0.02787   -0.05739
 64 O    -0.01544   -0.02787   -0.05739
 65 O     0.00000   -0.00309   -0.02652
 66 O     0.00000   -0.00583    0.35591
 67 Ti   -0.00000    0.00648   -0.09412
 68 Ti   -0.00000    0.10777   -0.16671
 69 O     0.09027   -0.00784    0.00968
 70 O    -0.09027   -0.00784    0.00968
 71 O    -0.00000    0.05153   -0.07810
 72 O    -0.00000    1.01767   -0.07021
 73 N     0.00000   -1.12135    0.32669
 74 O     0.00000   -2.03307    0.69202
 75 N    -0.00000    2.05927   -0.85850

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.457697   16.685608    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.029832   17.884275    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.444860   18.145681    ( 0.0000,  0.0000,  0.0000)
  15 O      1.306459   -0.022945   17.998398    ( 0.0000,  0.0000,  0.0000)
  16 O      5.250891   -0.022945   17.998398    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.470312   19.296258    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.461429   20.021745    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.047731   21.544356    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.447241   21.120602    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506608   -0.041110   21.482710    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050742   -0.041110   21.482710    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.447074   22.622585    ( 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    4.455753   16.699088    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.955913   17.888507    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.450510   18.143805    ( 0.0000,  0.0000,  0.0000)
  39 O      1.300912    2.958453   18.002282    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256437    2.958453   18.002282    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.444671   19.326859    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.462991   20.025880    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.932633   21.520551    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.446364   21.157816    ( 0.0000,  0.0000,  0.0000)
  45 O      4.517578    2.930586   21.476959    ( 0.0000,  0.0000,  0.0000)
  46 O      2.039771    2.930586   21.476959    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.449751   22.610900    ( 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    7.432248   16.697979    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.931573   17.895489    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.426408   18.154110    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303723    5.939877   18.008503    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253626    5.939877   18.008503    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.431477   19.312302    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441088   19.992532    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915229   21.545657    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.412778   21.140628    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506110    5.930132   21.481317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051239    5.930132   21.481317    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.415811   22.625662    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.010745   25.691450    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.214894   25.426843    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.277776   24.272069    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.052623   24.582063    ( 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  06:56:10  -3.35   +inf  -622.113804    3      1      
iter:   2  06:58:43  -4.08  -3.82  -622.113387    2      1      
iter:   3  07:01:14  -4.03  -3.89  -622.112514    2      1      
iter:   4  07:03:47  -4.90  -4.15  -622.112572    2      1      
iter:   5  07:06:20  -4.97  -4.22  -622.112522    2      1      
iter:   6  07:08:53  -4.83  -4.34  -622.112488    2      1      
iter:   7  07:11:26  -5.42  -4.40  -622.112451    2      1      
iter:   8  07:13:58  -5.40  -4.58  -622.112451    2      1      
iter:   9  07:16:29  -5.81  -4.63  -622.112463    2      1      
iter:  10  07:19:01  -6.14  -4.76  -622.112456    2      1      
iter:  11  07:21:32  -6.18  -4.91  -622.112458    2      1      
iter:  12  07:24:04  -6.65  -4.93  -622.112455    2      1      
iter:  13  07:26:35  -7.04  -5.17  -622.112455    1      1      
iter:  14  07:29:04  -7.14  -5.24  -622.112456    1      1      
iter:  15  07:31:33  -7.37  -5.43  -622.112454    1      1      
iter:  16  07:34:01  -7.54  -5.63  -622.112454    1      1      

Converged after 16 iterations.

Dipole moment: (-53.308527, -25.945714, 0.345910) |e|*Ang

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

Kinetic:       +662.664778
Potential:     -819.843067
External:        +0.000000
XC:            -497.171278
Entropy (-ST):   -0.005792
Local:          +32.240009
--------------------------
Free energy:   -622.115350
Extrapolated:  -622.112454

Fermi level: -5.95433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.71224    0.22211
  0   298     -6.61583    0.22192
  0   299     -5.42545    0.00112
  0   300     -5.19737    0.00011

  1   297     -6.68915    0.44416
  1   298     -6.64143    0.44398
  1   299     -5.19723    0.00023
  1   300     -5.19517    0.00022



Forces in eV/Ang:
  0 O    -0.00000    0.00054    2.34037
  1 Ti   -0.00000    0.00803   -3.81610
  2 Ti    0.00000   -0.00135    2.92149
  3 O    -2.48639    0.00046   -0.91551
  4 O     2.48639    0.00046   -0.91551
  5 O     0.00000   -0.00402    1.57710
  6 O    -0.00000    0.00658   -1.47794
  7 Ti    0.00000   -0.03796    2.01145
  8 Ti    0.00000   -0.02512   -1.54257
  9 O    -0.97384   -0.02984    0.23989
 10 O     0.97384   -0.02984    0.23989
 11 O     0.00000   -0.03467   -0.82637
 12 O    -0.00000    0.14717    0.16562
 13 Ti    0.00000   -0.01913   -0.01946
 14 Ti   -0.00000    0.31226   -0.04060
 15 O    -0.06394    0.02589   -0.00812
 16 O     0.06394    0.02589   -0.00812
 17 O    -0.00000    0.03884    0.01183
 18 O    -0.00000    0.07965   -0.09980
 19 Ti   -0.00000    0.03975    0.04242
 20 Ti   -0.00000    0.07954   -0.09244
 21 O     0.05528    0.02414    0.04371
 22 O    -0.05528    0.02414    0.04371
 23 O    -0.00000    0.12468    0.00434
 24 O    -0.00000    0.00056    2.34335
 25 Ti    0.00000   -0.01147   -3.82042
 26 Ti    0.00000   -0.00011    2.92034
 27 O    -2.48612    0.00081   -0.91539
 28 O     2.48612    0.00081   -0.91539
 29 O     0.00000   -0.00277    1.61423
 30 O     0.00000   -0.00750   -1.47653
 31 Ti    0.00000   -0.01405    1.99143
 32 Ti   -0.00000    0.00053   -1.58846
 33 O    -0.97633    0.00291    0.25765
 34 O     0.97633    0.00291    0.25765
 35 O     0.00000   -0.03054   -0.80778
 36 O     0.00000   -0.08437    0.02329
 37 Ti    0.00000   -0.08587   -0.00762
 38 Ti    0.00000   -0.20199    0.06353
 39 O     0.04945   -0.00465   -0.00764
 40 O    -0.04945   -0.00465   -0.00764
 41 O     0.00000   -0.02114   -0.09234
 42 O     0.00000   -0.11534   -0.25986
 43 Ti   -0.00000    0.05075    0.12273
 44 Ti    0.00000   -0.24434   -0.02920
 45 O    -0.16942    0.01196    0.02822
 46 O     0.16942    0.01196    0.02822
 47 O     0.00000   -0.37744    0.12473
 48 O     0.00000   -0.00309    2.34212
 49 Ti   -0.00000    0.00564   -3.82540
 50 Ti   -0.00000    0.00096    2.92445
 51 O    -2.48529   -0.00151   -0.91504
 52 O     2.48529   -0.00151   -0.91504
 53 O     0.00000   -0.00784    1.60179
 54 O     0.00000   -0.00671   -1.48781
 55 Ti   -0.00000    0.04759    2.00791
 56 Ti   -0.00000    0.00997   -1.55164
 57 O    -0.98406   -0.02466    0.25401
 58 O     0.98406   -0.02466    0.25401
 59 O     0.00000   -0.04484   -0.90827
 60 O     0.00000   -0.10699    0.02394
 61 Ti   -0.00000    0.10473    0.04937
 62 Ti    0.00000   -0.07249   -0.18638
 63 O     0.01489   -0.02951   -0.06062
 64 O    -0.01489   -0.02951   -0.06062
 65 O     0.00000   -0.00903   -0.02736
 66 O     0.00000   -0.01058    0.36587
 67 Ti   -0.00000    0.00761   -0.09180
 68 Ti   -0.00000    0.10502   -0.17064
 69 O     0.09239   -0.00762    0.01078
 70 O    -0.09239   -0.00762    0.01078
 71 O    -0.00000    0.05049   -0.07977
 72 O    -0.00000    1.10777   -0.07076
 73 N     0.00000   -1.12020    0.29605
 74 O     0.00000   -2.07392    0.72409
 75 N    -0.00000    2.10935   -0.88762

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.456600   16.686020    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.029878   17.885315    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.444436   18.146110    ( 0.0000,  0.0000,  0.0000)
  15 O      1.306544   -0.023030   17.998785    ( 0.0000,  0.0000,  0.0000)
  16 O      5.250805   -0.023030   17.998785    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.470233   19.296762    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.459829   20.022417    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.047668   21.544667    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.447177   21.121215    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506630   -0.041329   21.482696    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050719   -0.041329   21.482696    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.446945   22.622485    ( 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    4.455759   16.699185    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.955558   17.888637    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.450559   18.144272    ( 0.0000,  0.0000,  0.0000)
  39 O      1.300810    2.958133   18.002873    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256540    2.958133   18.002873    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.444564   19.327364    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.463089   20.026231    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.932594   21.520347    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.446631   21.158055    ( 0.0000,  0.0000,  0.0000)
  45 O      4.517842    2.930387   21.477184    ( 0.0000,  0.0000,  0.0000)
  46 O      2.039508    2.930387   21.477184    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.449988   22.610738    ( 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    7.432405   16.698784    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.931803   17.895700    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.426065   18.153986    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303827    5.939635   18.009106    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253522    5.939635   18.009106    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.430696   19.313682    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441040   19.991643    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915156   21.545363    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.413010   21.141630    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506126    5.929780   21.481957    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051223    5.929780   21.481957    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.415699   22.625587    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.006048   25.691543    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.211852   25.430161    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.277621   24.279027    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.051592   24.587253    ( 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  07:43:37  -3.39   +inf  -622.109647    3      1      
iter:   2  07:46:09  -4.15  -3.88  -622.109289    2      1      
iter:   3  07:48:42  -4.11  -3.95  -622.108567    2      1      
iter:   4  07:51:14  -5.03  -4.20  -622.108615    2      1      
iter:   5  07:53:46  -5.11  -4.27  -622.108589    2      1      
iter:   6  07:56:17  -4.95  -4.39  -622.108570    2      1      
iter:   7  07:58:49  -5.54  -4.47  -622.108538    2      1      
iter:   8  08:01:20  -5.49  -4.66  -622.108538    2      1      
iter:   9  08:03:52  -5.91  -4.72  -622.108549    2      1      
iter:  10  08:06:23  -6.26  -4.85  -622.108544    2      1      
iter:  11  08:08:55  -6.45  -4.97  -622.108544    1      1      
iter:  12  08:11:26  -6.82  -5.00  -622.108544    1      1      
iter:  13  08:13:57  -7.11  -5.08  -622.108544    1      1      
iter:  14  08:16:27  -7.13  -5.14  -622.108543    2      1      
iter:  15  08:18:54  -7.46  -5.35  -622.108540    1      1      

Converged after 15 iterations.

Dipole moment: (-53.308485, -25.904556, 0.343952) |e|*Ang

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

Kinetic:       +662.555115
Potential:     -819.758334
External:        +0.000000
XC:            -497.141412
Entropy (-ST):   -0.005787
Local:          +32.238984
--------------------------
Free energy:   -622.111434
Extrapolated:  -622.108540

Fermi level: -5.95612

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.71412    0.22211
  0   298     -6.61770    0.22193
  0   299     -5.42726    0.00112
  0   300     -5.19859    0.00011

  1   297     -6.69102    0.44416
  1   298     -6.64330    0.44398
  1   299     -5.19901    0.00023
  1   300     -5.19698    0.00022



Forces in eV/Ang:
  0 O    -0.00000    0.00047    2.34041
  1 Ti   -0.00000    0.00824   -3.81696
  2 Ti    0.00000   -0.00136    2.92121
  3 O    -2.48631    0.00045   -0.91556
  4 O     2.48631    0.00045   -0.91556
  5 O     0.00000   -0.00425    1.57784
  6 O    -0.00000    0.00645   -1.47826
  7 Ti    0.00000   -0.03692    2.01218
  8 Ti    0.00000   -0.02588   -1.54158
  9 O    -0.97445   -0.03058    0.23977
 10 O     0.97445   -0.03058    0.23977
 11 O     0.00000   -0.03513   -0.82686
 12 O    -0.00000    0.15377    0.16635
 13 Ti    0.00000   -0.01927   -0.01982
 14 Ti   -0.00000    0.31336   -0.03960
 15 O    -0.06592    0.02538   -0.00890
 16 O     0.06592    0.02538   -0.00890
 17 O    -0.00000    0.03942    0.00942
 18 O    -0.00000    0.07124   -0.10031
 19 Ti   -0.00000    0.04011    0.04007
 20 Ti   -0.00000    0.08442   -0.09255
 21 O     0.05553    0.02610    0.04748
 22 O    -0.05553    0.02610    0.04748
 23 O    -0.00000    0.12793    0.01041
 24 O    -0.00000    0.00058    2.34333
 25 Ti    0.00000   -0.01126   -3.82104
 26 Ti    0.00000   -0.00012    2.91998
 27 O    -2.48608    0.00081   -0.91545
 28 O     2.48608    0.00081   -0.91545
 29 O     0.00000   -0.00271    1.61417
 30 O     0.00000   -0.00735   -1.47674
 31 Ti    0.00000   -0.01441    1.99290
 32 Ti   -0.00000    0.00039   -1.58671
 33 O    -0.97730    0.00223    0.25834
 34 O     0.97730    0.00223    0.25834
 35 O     0.00000   -0.03050   -0.80741
 36 O     0.00000   -0.08752    0.02754
 37 Ti    0.00000   -0.08174   -0.00879
 38 Ti    0.00000   -0.20622    0.06062
 39 O     0.05200   -0.00367   -0.00880
 40 O    -0.05200   -0.00367   -0.00880
 41 O     0.00000   -0.02390   -0.09563
 42 O     0.00000   -0.11878   -0.26327
 43 Ti   -0.00000    0.05184    0.13033
 44 Ti    0.00000   -0.24764   -0.03209
 45 O    -0.17378    0.01165    0.02950
 46 O     0.17378    0.01165    0.02950
 47 O     0.00000   -0.38395    0.12548
 48 O     0.00000   -0.00307    2.34221
 49 Ti   -0.00000    0.00524   -3.82617
 50 Ti   -0.00000    0.00097    2.92418
 51 O    -2.48523   -0.00151   -0.91510
 52 O     2.48523   -0.00151   -0.91510
 53 O     0.00000   -0.00781    1.60327
 54 O     0.00000   -0.00683   -1.48814
 55 Ti   -0.00000    0.04684    2.00823
 56 Ti   -0.00000    0.01067   -1.55077
 57 O    -0.98473   -0.02386    0.25450
 58 O     0.98473   -0.02386    0.25450
 59 O     0.00000   -0.04555   -0.90842
 60 O     0.00000   -0.11245    0.02144
 61 Ti   -0.00000    0.09938    0.05092
 62 Ti    0.00000   -0.06744   -0.18715
 63 O     0.01372   -0.03167   -0.06302
 64 O    -0.01372   -0.03167   -0.06302
 65 O     0.00000   -0.01441   -0.02929
 66 O     0.00000   -0.01546    0.37350
 67 Ti   -0.00000    0.00910   -0.08660
 68 Ti   -0.00000    0.09904   -0.17209
 69 O     0.09346   -0.00697    0.01220
 70 O    -0.09346   -0.00697    0.01220
 71 O    -0.00000    0.04866   -0.08009
 72 O    -0.00000    1.18771   -0.08346
 73 N     0.00000   -1.14328    0.28037
 74 O     0.00000   -2.08524    0.73253
 75 N    -0.00000    2.12041   -0.89603

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.455259   16.686421    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.029955   17.886195    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.443859   18.146575    ( 0.0000,  0.0000,  0.0000)
  15 O      1.306703   -0.023131   17.999141    ( 0.0000,  0.0000,  0.0000)
  16 O      5.250647   -0.023131   17.999141    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.470100   19.297321    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.458228   20.023160    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.047657   21.545014    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.446985   21.121838    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506650   -0.041594   21.482571    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050700   -0.041594   21.482571    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.446653   22.622223    ( 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    4.455808   16.699093    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.955145   17.888833    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.450777   18.144891    ( 0.0000,  0.0000,  0.0000)
  39 O      1.300604    2.957800   18.003371    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256746    2.957800   18.003371    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.444573   19.327789    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.463348   20.026755    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.932560   21.520071    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.447023   21.158333    ( 0.0000,  0.0000,  0.0000)
  45 O      4.518234    2.930267   21.477436    ( 0.0000,  0.0000,  0.0000)
  46 O      2.039115    2.930267   21.477436    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.450439   22.610617    ( 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    7.432671   16.699614    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.932103   17.895830    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425665   18.153872    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303967    5.939533   18.009667    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253382    5.939533   18.009667    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.429903   19.315218    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441165   19.990566    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915019   21.544962    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.413339   21.142744    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506111    5.929334   21.482451    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051239    5.929334   21.482451    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.415564   22.625504    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.000226   25.692234    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.208667   25.433756    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.277649   24.286892    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.050608   24.592613    ( 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  08:31:09  -3.25   +inf  -622.105134    3      1      
iter:   2  08:33:41  -4.00  -3.71  -622.104304    2      1      
iter:   3  08:36:13  -3.91  -3.79  -622.102830    3      1      
iter:   4  08:38:45  -4.87  -4.08  -622.102915    2      1      
iter:   5  08:41:18  -4.92  -4.15  -622.102820    2      1      
iter:   6  08:43:50  -4.76  -4.27  -622.102759    2      1      
iter:   7  08:46:22  -5.38  -4.33  -622.102713    2      1      
iter:   8  08:48:54  -5.28  -4.53  -622.102712    2      1      
iter:   9  08:51:26  -5.68  -4.57  -622.102724    2      1      
iter:  10  08:53:57  -6.03  -4.71  -622.102716    2      1      
iter:  11  08:56:29  -6.03  -4.88  -622.102717    2      1      
iter:  12  08:59:01  -6.46  -4.95  -622.102715    2      1      
iter:  13  09:01:33  -6.71  -5.17  -622.102717    1      1      
iter:  14  09:04:04  -6.82  -5.21  -622.102718    1      1      
iter:  15  09:06:34  -7.02  -5.29  -622.102715    1      1      
iter:  16  09:09:03  -7.30  -5.40  -622.102715    1      1      
iter:  17  09:11:31  -7.47  -5.47  -622.102717    1      1      

Converged after 17 iterations.

Dipole moment: (-53.308418, -25.850663, 0.339811) |e|*Ang

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

Kinetic:       +662.350888
Potential:     -819.602943
External:        +0.000000
XC:            -497.087253
Entropy (-ST):   -0.005778
Local:          +32.239479
--------------------------
Free energy:   -622.105606
Extrapolated:  -622.102717

Fermi level: -5.95972

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.71790    0.22211
  0   298     -6.62143    0.22193
  0   299     -5.43094    0.00112
  0   300     -5.20127    0.00011

  1   297     -6.69474    0.44416
  1   298     -6.64706    0.44398
  1   299     -5.20255    0.00023
  1   300     -5.20067    0.00022



Forces in eV/Ang:
  0 O    -0.00000    0.00037    2.34092
  1 Ti   -0.00000    0.00849   -3.81663
  2 Ti    0.00000   -0.00135    2.92218
  3 O    -2.48604    0.00044   -0.91517
  4 O     2.48604    0.00044   -0.91517
  5 O     0.00000   -0.00453    1.57920
  6 O    -0.00000    0.00631   -1.47887
  7 Ti    0.00000   -0.03577    2.01389
  8 Ti    0.00000   -0.02639   -1.54036
  9 O    -0.97518   -0.03145    0.23983
 10 O     0.97518   -0.03145    0.23983
 11 O     0.00000   -0.03585   -0.82710
 12 O    -0.00000    0.16800    0.16518
 13 Ti    0.00000   -0.01977   -0.01745
 14 Ti   -0.00000    0.31615   -0.03936
 15 O    -0.06969    0.02521   -0.01096
 16 O     0.06969    0.02521   -0.01096
 17 O    -0.00000    0.04148    0.00525
 18 O    -0.00000    0.06905   -0.10585
 19 Ti   -0.00000    0.03948    0.03509
 20 Ti   -0.00000    0.09361   -0.09445
 21 O     0.05614    0.02990    0.05154
 22 O    -0.05614    0.02990    0.05154
 23 O    -0.00000    0.13611    0.01814
 24 O    -0.00000    0.00062    2.34377
 25 Ti    0.00000   -0.01089   -3.82029
 26 Ti    0.00000   -0.00012    2.92090
 27 O    -2.48586    0.00081   -0.91507
 28 O     2.48586    0.00081   -0.91507
 29 O     0.00000   -0.00265    1.61441
 30 O     0.00000   -0.00720   -1.47724
 31 Ti    0.00000   -0.01460    1.99559
 32 Ti   -0.00000    0.00012   -1.58389
 33 O    -0.97846    0.00123    0.25927
 34 O     0.97846    0.00123    0.25927
 35 O     0.00000   -0.03002   -0.80643
 36 O     0.00000   -0.09159    0.03534
 37 Ti    0.00000   -0.07571   -0.01155
 38 Ti    0.00000   -0.21418    0.05488
 39 O     0.05694   -0.00070   -0.01063
 40 O    -0.05694   -0.00070   -0.01063
 41 O     0.00000   -0.02825   -0.10174
 42 O     0.00000   -0.12368   -0.27082
 43 Ti   -0.00000    0.05262    0.13808
 44 Ti    0.00000   -0.25344   -0.03853
 45 O    -0.18182    0.01093    0.02914
 46 O     0.18182    0.01093    0.02914
 47 O     0.00000   -0.39418    0.12497
 48 O     0.00000   -0.00302    2.34279
 49 Ti   -0.00000    0.00463   -3.82561
 50 Ti   -0.00000    0.00096    2.92517
 51 O    -2.48499   -0.00150   -0.91471
 52 O     2.48499   -0.00150   -0.91471
 53 O     0.00000   -0.00773    1.60542
 54 O     0.00000   -0.00691   -1.48881
 55 Ti   -0.00000    0.04592    2.00961
 56 Ti   -0.00000    0.01125   -1.55013
 57 O    -0.98555   -0.02266    0.25528
 58 O     0.98555   -0.02266    0.25528
 59 O     0.00000   -0.04611   -0.90880
 60 O     0.00000   -0.11996    0.01426
 61 Ti   -0.00000    0.09133    0.05331
 62 Ti    0.00000   -0.05965   -0.19036
 63 O     0.01136   -0.03532   -0.06693
 64 O    -0.01136   -0.03532   -0.06693
 65 O     0.00000   -0.01674   -0.03893
 66 O     0.00000   -0.01998    0.38658
 67 Ti   -0.00000    0.01198   -0.08101
 68 Ti   -0.00000    0.09002   -0.17763
 69 O     0.09562   -0.00340    0.01214
 70 O    -0.09562   -0.00340    0.01214
 71 O    -0.00000    0.04677   -0.08230
 72 O    -0.00000    1.29616   -0.12730
 73 N     0.00000   -1.22926    0.27864
 74 O     0.00000   -2.09910    0.70395
 75 N    -0.00000    2.10535   -0.86524

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.453976   16.686821    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.029985   17.887085    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.443316   18.147046    ( 0.0000,  0.0000,  0.0000)
  15 O      1.306830   -0.023258   17.999520    ( 0.0000,  0.0000,  0.0000)
  16 O      5.250519   -0.023258   17.999520    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.469951   19.297845    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.456497   20.023932    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.047586   21.545371    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.446813   21.122470    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506662   -0.041825   21.482546    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050688   -0.041825   21.482546    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.446432   22.622071    ( 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    4.455816   16.699079    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.954818   17.889020    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.450976   18.145457    ( 0.0000,  0.0000,  0.0000)
  39 O      1.300433    2.957449   18.003857    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256916    2.957449   18.003857    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.444514   19.328264    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.463542   20.027265    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.932562   21.519867    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.447370   21.158627    ( 0.0000,  0.0000,  0.0000)
  45 O      4.518594    2.930122   21.477699    ( 0.0000,  0.0000,  0.0000)
  46 O      2.038755    2.930122   21.477699    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.450833   22.610508    ( 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    7.432853   16.700450    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.932358   17.895979    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425347   18.153805    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304096    5.939365   18.010209    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253253    5.939365   18.010209    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.429065   19.316748    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441179   19.989545    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.914932   21.544695    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.413578   21.143840    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506105    5.928928   21.483019    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051244    5.928928   21.483019    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.415421   22.625474    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.995253   25.692921    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.205894   25.436871    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.277748   24.294523    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.049678   24.597384    ( 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  09:37:45  -3.35   +inf  -622.099176    3      1      
iter:   2  09:40:17  -4.11  -3.80  -622.098640    2      1      
iter:   3  09:42:49  -4.04  -3.87  -622.097631    2      1      
iter:   4  09:45:21  -4.97  -4.14  -622.097696    2      1      
iter:   5  09:47:53  -5.03  -4.20  -622.097630    2      1      
iter:   6  09:50:24  -4.87  -4.34  -622.097592    2      1      
iter:   7  09:52:55  -5.51  -4.41  -622.097556    2      1      
iter:   8  09:55:26  -5.43  -4.59  -622.097553    2      1      
iter:   9  09:57:57  -5.81  -4.66  -622.097567    2      1      
iter:  10  10:00:28  -6.14  -4.78  -622.097562    2      1      
iter:  11  10:02:59  -6.30  -4.89  -622.097562    2      1      
iter:  12  10:05:30  -6.67  -4.90  -622.097560    1      1      
iter:  13  10:08:02  -6.91  -5.00  -622.097561    1      1      
iter:  14  10:10:32  -6.99  -5.09  -622.097560    2      1      
iter:  15  10:12:59  -7.22  -5.28  -622.097558    1      1      
iter:  16  10:15:26  -7.47  -5.34  -622.097558    1      1      

Converged after 16 iterations.

Dipole moment: (-53.308348, -25.802726, 0.337573) |e|*Ang

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

Kinetic:       +662.193539
Potential:     -819.482973
External:        +0.000000
XC:            -497.043703
Entropy (-ST):   -0.005778
Local:          +32.238467
--------------------------
Free energy:   -622.100447
Extrapolated:  -622.097558

Fermi level: -5.96187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.72003    0.22211
  0   298     -6.62355    0.22193
  0   299     -5.43302    0.00112
  0   300     -5.20354    0.00011

  1   297     -6.69688    0.44416
  1   298     -6.64917    0.44398
  1   299     -5.20470    0.00023
  1   300     -5.20275    0.00022



Forces in eV/Ang:
  0 O    -0.00000    0.00028    2.34097
  1 Ti   -0.00000    0.00872   -3.81810
  2 Ti    0.00000   -0.00135    2.92147
  3 O    -2.48601    0.00043   -0.91541
  4 O     2.48601    0.00043   -0.91541
  5 O     0.00000   -0.00482    1.57986
  6 O    -0.00000    0.00619   -1.47917
  7 Ti    0.00000   -0.03484    2.01423
  8 Ti    0.00000   -0.02709   -1.54045
  9 O    -0.97583   -0.03228    0.23947
 10 O     0.97583   -0.03228    0.23947
 11 O     0.00000   -0.03664   -0.82770
 12 O    -0.00000    0.17831    0.16460
 13 Ti    0.00000   -0.02031   -0.01593
 14 Ti   -0.00000    0.31904   -0.03853
 15 O    -0.07267    0.02518   -0.01172
 16 O     0.07267    0.02518   -0.01172
 17 O    -0.00000    0.04241    0.00357
 18 O    -0.00000    0.06138   -0.10988
 19 Ti   -0.00000    0.03976    0.03161
 20 Ti   -0.00000    0.10030   -0.09607
 21 O     0.05671    0.03227    0.05514
 22 O    -0.05671    0.03227    0.05514
 23 O    -0.00000    0.14143    0.02495
 24 O    -0.00000    0.00065    2.34375
 25 Ti    0.00000   -0.01061   -3.82146
 26 Ti    0.00000   -0.00012    2.92010
 27 O    -2.48588    0.00081   -0.91532
 28 O     2.48588    0.00081   -0.91532
 29 O     0.00000   -0.00258    1.61402
 30 O     0.00000   -0.00708   -1.47742
 31 Ti    0.00000   -0.01488    1.99673
 32 Ti    0.00000   -0.00006   -1.58297
 33 O    -0.97945    0.00036    0.25974
 34 O     0.97945    0.00036    0.25974
 35 O     0.00000   -0.02976   -0.80611
 36 O     0.00000   -0.09511    0.04139
 37 Ti    0.00000   -0.07157   -0.01327
 38 Ti    0.00000   -0.22062    0.05074
 39 O     0.06086    0.00095   -0.01075
 40 O    -0.06086    0.00095   -0.01075
 41 O     0.00000   -0.03209   -0.10538
 42 O     0.00000   -0.12781   -0.27619
 43 Ti   -0.00000    0.05305    0.14525
 44 Ti    0.00000   -0.25805   -0.04423
 45 O    -0.18760    0.00989    0.02965
 46 O     0.18760    0.00989    0.02965
 47 O     0.00000   -0.40241    0.12594
 48 O     0.00000   -0.00298    2.34290
 49 Ti   -0.00000    0.00414   -3.82695
 50 Ti   -0.00000    0.00097    2.92449
 51 O    -2.48499   -0.00150   -0.91496
 52 O     2.48499   -0.00150   -0.91496
 53 O     0.00000   -0.00767    1.60693
 54 O     0.00000   -0.00701   -1.48920
 55 Ti   -0.00000    0.04524    2.00957
 56 Ti   -0.00000    0.01189   -1.55066
 57 O    -0.98627   -0.02167    0.25555
 58 O     0.98627   -0.02167    0.25555
 59 O     0.00000   -0.04669   -0.90966
 60 O     0.00000   -0.12573    0.01061
 61 Ti   -0.00000    0.08553    0.05593
 62 Ti    0.00000   -0.05402   -0.19263
 63 O     0.00950   -0.03887   -0.06895
 64 O    -0.00950   -0.03887   -0.06895
 65 O     0.00000   -0.01966   -0.04579
 66 O     0.00000   -0.02414    0.39649
 67 Ti   -0.00000    0.01410   -0.07636
 68 Ti   -0.00000    0.08351   -0.18143
 69 O     0.09744   -0.00205    0.01342
 70 O    -0.09744   -0.00205    0.01342
 71 O    -0.00000    0.04528   -0.08351
 72 O    -0.00000    1.33500   -0.14896
 73 N     0.00000   -1.30012    0.29755
 74 O     0.00000   -2.11096    0.69406
 75 N    -0.00000    2.11708   -0.82558

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.452745   16.687256    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.029971   17.888001    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.442870   18.147533    ( 0.0000,  0.0000,  0.0000)
  15 O      1.306910   -0.023402   17.999941    ( 0.0000,  0.0000,  0.0000)
  16 O      5.250440   -0.023402   17.999941    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.469761   19.298354    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.454533   20.024728    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.047434   21.545745    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.446637   21.123096    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506662   -0.042022   21.482645    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050688   -0.042022   21.482645    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.446317   22.622050    ( 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    4.455740   16.699151    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.954561   17.889201    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.451113   18.145993    ( 0.0000,  0.0000,  0.0000)
  39 O      1.300309    2.957056   18.004355    ( 0.0000,  0.0000,  0.0000)
  40 O      5.257040    2.957056   18.004355    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.444371   19.328806    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.463628   20.027723    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.932601   21.519789    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.447627   21.158929    ( 0.0000,  0.0000,  0.0000)
  45 O      4.518903    2.929931   21.477992    ( 0.0000,  0.0000,  0.0000)
  46 O      2.038446    2.929931   21.477992    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.451059   22.610438    ( 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    7.432908   16.701361    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.932569   17.896171    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425091   18.153763    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304221    5.939107   18.010735    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253129    5.939107   18.010735    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.428219   19.318279    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441051   19.988626    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.914882   21.544552    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.413742   21.144902    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506140    5.928549   21.483714    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051210    5.928549   21.483714    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.415239   22.625492    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.990619   25.693686    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.203668   25.439860    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.277827   24.302067    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.048985   24.601358    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:52:02  -3.37   +inf  -622.095426    3      1      
iter:   2  10:54:33  -4.13  -3.77  -622.094756    2      1      
iter:   3  10:57:06  -4.04  -3.85  -622.093606    2      1      
iter:   4  10:59:39  -4.96  -4.13  -622.093678    2      1      
iter:   5  11:02:11  -5.03  -4.20  -622.093610    2      1      
iter:   6  11:04:43  -4.87  -4.32  -622.093562    2      1      
iter:   7  11:07:15  -5.46  -4.40  -622.093528    2      1      
iter:   8  11:09:46  -5.36  -4.58  -622.093525    2      1      
iter:   9  11:12:17  -5.79  -4.64  -622.093536    1      1      
iter:  10  11:14:48  -6.06  -4.77  -622.093534    2      1      
iter:  11  11:17:19  -6.32  -4.83  -622.093531    2      1      
iter:  12  11:19:51  -6.52  -4.88  -622.093530    1      1      
iter:  13  11:22:23  -6.66  -4.91  -622.093530    1      1      
iter:  14  11:24:54  -6.74  -4.91  -622.093528    2      1      
iter:  15  11:27:25  -6.91  -4.95  -622.093528    1      1      
iter:  16  11:29:54  -6.89  -4.95  -622.093524    1      1      
iter:  17  11:32:21  -6.53  -4.92  -622.093524    1      1      
iter:  18  11:34:49  -6.85  -4.90  -622.093523    1      1      
iter:  19  11:37:16  -7.12  -4.89  -622.093525    2      1      
iter:  20  11:39:44  -6.91  -5.01  -622.093531    2      1      
iter:  21  11:42:11  -7.37  -5.11  -622.093531    1      1      
iter:  22  11:44:39  -7.84  -5.27  -622.093531    1      1      

Converged after 22 iterations.

Dipole moment: (-53.308333, -25.761355, 0.332337) |e|*Ang

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

Kinetic:       +662.027478
Potential:     -819.360003
External:        +0.000000
XC:            -496.997526
Entropy (-ST):   -0.005767
Local:          +32.239403
--------------------------
Free energy:   -622.096415
Extrapolated:  -622.093531

Fermi level: -5.96649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.72488    0.22211
  0   298     -6.62835    0.22193
  0   299     -5.43770    0.00112
  0   300     -5.20698    0.00011

  1   297     -6.70167    0.44416
  1   298     -6.65401    0.44399
  1   299     -5.20925    0.00023
  1   300     -5.20743    0.00022



Forces in eV/Ang:
  0 O    -0.00000    0.00020    2.34163
  1 Ti   -0.00000    0.00899   -3.81773
  2 Ti    0.00000   -0.00136    2.92230
  3 O    -2.48575    0.00043   -0.91488
  4 O     2.48575    0.00043   -0.91488
  5 O     0.00000   -0.00505    1.58115
  6 O    -0.00000    0.00610   -1.47974
  7 Ti    0.00000   -0.03401    2.01606
  8 Ti    0.00000   -0.02750   -1.53887
  9 O    -0.97683   -0.03321    0.23951
 10 O     0.97683   -0.03321    0.23951
 11 O     0.00000   -0.03736   -0.82795
 12 O    -0.00000    0.19451    0.15974
 13 Ti    0.00000   -0.02241   -0.01345
 14 Ti   -0.00000    0.32081   -0.03694
 15 O    -0.07513    0.02476   -0.01455
 16 O     0.07513    0.02476   -0.01455
 17 O    -0.00000    0.04388    0.00065
 18 O    -0.00000    0.06349   -0.11984
 19 Ti   -0.00000    0.03777    0.03078
 20 Ti   -0.00000    0.10737   -0.09595
 21 O     0.05820    0.03509    0.05730
 22 O    -0.05820    0.03509    0.05730
 23 O    -0.00000    0.14574    0.03080
 24 O    -0.00000    0.00068    2.34436
 25 Ti    0.00000   -0.01035   -3.82075
 26 Ti    0.00000   -0.00013    2.92085
 27 O    -2.48566    0.00082   -0.91479
 28 O     2.48566    0.00082   -0.91479
 29 O     0.00000   -0.00253    1.61455
 30 O     0.00000   -0.00698   -1.47788
 31 Ti    0.00000   -0.01514    1.99928
 32 Ti    0.00000   -0.00030   -1.58074
 33 O    -0.98081   -0.00048    0.26051
 34 O     0.98081   -0.00048    0.26051
 35 O     0.00000   -0.02967   -0.80546
 36 O     0.00000   -0.09804    0.04618
 37 Ti    0.00000   -0.06880   -0.01468
 38 Ti    0.00000   -0.22603    0.04696
 39 O     0.06414    0.00395   -0.01290
 40 O    -0.06414    0.00395   -0.01290
 41 O     0.00000   -0.03482   -0.11266
 42 O     0.00000   -0.13242   -0.28346
 43 Ti   -0.00000    0.05327    0.15197
 44 Ti    0.00000   -0.26338   -0.04557
 45 O    -0.19476    0.01085    0.02866
 46 O     0.19476    0.01085    0.02866
 47 O     0.00000   -0.41040    0.12804
 48 O     0.00000   -0.00295    2.34363
 49 Ti   -0.00000    0.00364   -3.82644
 50 Ti   -0.00000    0.00097    2.92533
 51 O    -2.48474   -0.00150   -0.91444
 52 O     2.48474   -0.00150   -0.91444
 53 O     0.00000   -0.00765    1.60909
 54 O     0.00000   -0.00712   -1.48980
 55 Ti   -0.00000    0.04472    2.01115
 56 Ti   -0.00000    0.01245   -1.54911
 57 O    -0.98736   -0.02077    0.25618
 58 O     0.98736   -0.02077    0.25618
 59 O     0.00000   -0.04726   -0.91048
 60 O     0.00000   -0.12945    0.00173
 61 Ti   -0.00000    0.07981    0.05876
 62 Ti    0.00000   -0.04990   -0.19664
 63 O     0.00770   -0.04093   -0.07314
 64 O    -0.00770   -0.04093   -0.07314
 65 O     0.00000   -0.01710   -0.06071
 66 O     0.00000   -0.02762    0.41138
 67 Ti   -0.00000    0.01785   -0.07145
 68 Ti   -0.00000    0.07674   -0.18212
 69 O     0.09818    0.00097    0.01167
 70 O    -0.09818    0.00097    0.01167
 71 O    -0.00000    0.04488   -0.08571
 72 O    -0.00000    1.41001   -0.18242
 73 N     0.00000   -1.40336    0.30915
 74 O     0.00000   -2.12275    0.67225
 75 N    -0.00000    2.11627   -0.79425

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O    NO               
                ON                
          O         Ti            
           Ti   O     O           
        OTi O     TiO             
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO         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    1.451664   16.687630    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.030057   17.888939    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.442424   18.148056    ( 0.0000,  0.0000,  0.0000)
  15 O      1.307005   -0.023536   18.000304    ( 0.0000,  0.0000,  0.0000)
  16 O      5.250344   -0.023536   18.000304    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.469609   19.298875    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.452676   20.025361    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.047380   21.546143    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.446506   21.123760    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506689   -0.042240   21.482690    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050660   -0.042240   21.482690    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.446147   22.622020    ( 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    4.455675   16.699208    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.954224   17.889389    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.451208   18.146529    ( 0.0000,  0.0000,  0.0000)
  39 O      1.300182    2.956707   18.004864    ( 0.0000,  0.0000,  0.0000)
  40 O      5.257168    2.956707   18.004864    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.444248   19.329229    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.463697   20.028093    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.932583   21.519764    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.447850   21.159254    ( 0.0000,  0.0000,  0.0000)
  45 O      4.519161    2.929768   21.478266    ( 0.0000,  0.0000,  0.0000)
  46 O      2.038189    2.929768   21.478266    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.451217   22.610406    ( 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    7.433021   16.702160    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.932752   17.896411    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.424763   18.153625    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304335    5.938878   18.011248    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253014    5.938878   18.011248    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.427406   19.319627    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.440945   19.987852    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.914831   21.544367    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.413910   21.146047    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506165    5.928139   21.484339    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051184    5.928139   21.484339    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.415060   22.625457    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.985679   25.694330    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.200620   25.443137    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.277936   24.309666    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.048056   24.605723    ( 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  11:50:12  -3.36   +inf  -622.091425    3      1      
iter:   2  11:52:44  -4.13  -3.79  -622.090872    2      1      
iter:   3  11:55:16  -4.07  -3.86  -622.089820    3      1      
iter:   4  11:57:49  -4.98  -4.14  -622.089887    2      1      
iter:   5  12:00:22  -4.99  -4.21  -622.089805    2      1      
iter:   6  12:02:54  -4.86  -4.35  -622.089766    2      1      
iter:   7  12:05:26  -5.50  -4.39  -622.089729    2      1      
iter:   8  12:07:58  -5.43  -4.58  -622.089725    2      1      
iter:   9  12:10:30  -5.86  -4.63  -622.089738    2      1      
iter:  10  12:13:02  -6.19  -4.75  -622.089734    2      1      
iter:  11  12:15:34  -6.23  -4.84  -622.089733    2      1      
iter:  12  12:18:02  -6.75  -4.82  -622.089732    2      1      
iter:  13  12:20:30  -7.00  -4.99  -622.089731    2      1      
iter:  14  12:22:58  -6.95  -5.11  -622.089729    2      1      
iter:  15  12:25:27  -7.42  -5.44  -622.089728    1      1      

Converged after 15 iterations.

Dipole moment: (-53.308255, -25.711325, 0.331601) |e|*Ang

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

Kinetic:       +661.823204
Potential:     -819.204752
External:        +0.000000
XC:            -496.944064
Entropy (-ST):   -0.005770
Local:          +32.238769
--------------------------
Free energy:   -622.092613
Extrapolated:  -622.089728

Fermi level: -5.96723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.72555    0.22211
  0   298     -6.62901    0.22193
  0   299     -5.43838    0.00112
  0   300     -5.20786    0.00011

  1   297     -6.70235    0.44416
  1   298     -6.65467    0.44399
  1   299     -5.20997    0.00023
  1   300     -5.20812    0.00022


