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

User:   hao@node251.cluster
Date:   Fri Jan 14 13:31:18 2022
Arch:   x86_64
Pid:    196922
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: -660564.172200

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): 1

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

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
5 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   -0.33333333    0.00000000          2/9
   3:     0.33333333    0.00000000    0.00000000          2/9
   4:     0.33333333    0.33333333    0.00000000          2/9

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: 103.77 MiB
  Calculator: 672.44 MiB
    Density: 17.56 MiB
      Arrays: 3.77 MiB
      Localized functions: 12.34 MiB
      Mixer: 1.45 MiB
    Hamiltonian: 3.37 MiB
      Arrays: 2.47 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.91 MiB
    Wavefunctions: 651.51 MiB
      Arrays psit_nG: 522.07 MiB
      Eigensolver: 125.65 MiB
      Projections: 1.88 MiB
      Projectors: 1.91 MiB

Total number of cores used: 16
Domain decomposition: 1 x 2 x 8

Number of atoms: 75
Number of atomic orbitals: 516
Number of bands in calculation: 360
Bands to converge: occupied states only
Number of valence electrons: 592

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  360 bands from LCAO basis set

                                  
                                  
                                  
                                  
                                  
                                  
                 N                
                  N               
            O     O               
                                  
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi               
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.230940    3.666144   26.047402    ( 0.0000,  0.0000,  0.0000)
  73 N      3.253159    4.241439   25.084804    ( 0.0000,  0.0000,  0.0000)
  74 O      3.158129    4.997425   24.129841    ( 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  13:35:22  +0.73   +inf  -735.499955    8      1      
iter:   2  13:38:25  -0.13  -0.89  -695.276568    2      1      
iter:   3  13:41:28  +0.87  -0.93  -636.972898    37     1      
iter:   4  13:44:32  +0.28  -1.18  -617.225799    34     1      
iter:   5  13:47:35  -0.18  -1.32  -620.538776    5      1      
iter:   6  13:50:41  -0.02  -1.28  -646.889954    5      1      
iter:   7  13:53:44  -0.01  -1.16  -823.597587    37     1      
iter:   8  13:56:47  -0.37  -0.82  -624.926818    7      1      
iter:   9  13:59:50  -0.42  -1.32  -620.372878    9      1      
iter:  10  14:02:54  -0.88  -1.48  -625.878116    6      1      
iter:  11  14:05:57  -0.90  -1.65  -625.874777    6      1      
iter:  12  14:09:02  -0.56  -1.80  -619.325742    34     1      
iter:  13  14:12:03  -0.79  -1.91  -616.927848    5      1      
iter:  14  14:15:05  -0.67  -2.02  -615.461303    3      1      
iter:  15  14:18:09  -0.93  -2.08  -615.295197    4      1      
iter:  16  14:21:13  -1.07  -2.07  -615.410899    4      1      
iter:  17  14:24:16  -1.31  -2.07  -615.750800    3      1      
iter:  18  14:27:19  -1.36  -2.08  -615.747467    4      1      
iter:  19  14:30:21  -1.38  -2.07  -615.761489    4      1      
iter:  20  14:33:23  -1.58  -2.07  -615.973156    5      1      
iter:  21  14:36:26  -1.42  -2.12  -616.174381    4      1      
iter:  22  14:39:29  -1.26  -2.22  -615.995168    3      1      
iter:  23  14:42:31  -1.29  -2.08  -615.947554    3      1      
iter:  24  14:45:33  -2.25  -2.25  -615.676311    5      1      
iter:  25  14:48:34  -1.91  -2.30  -615.906306    4      1      
iter:  26  14:51:35  -2.36  -2.47  -615.888606    3      1      
iter:  27  14:54:35  -1.87  -2.53  -615.591246    33     1      
iter:  28  14:57:36  -2.00  -2.61  -615.601420    4      1      
iter:  29  15:00:38  -2.44  -2.72  -615.588881    3      1      
iter:  30  15:03:38  -2.54  -2.86  -615.575548    2      1      
iter:  31  15:06:39  -2.57  -2.95  -615.619405    4      1      
iter:  32  15:09:40  -2.82  -3.08  -615.600405    3      1      
iter:  33  15:12:41  -2.81  -3.16  -615.597037    2      1      
iter:  34  15:15:44  -2.84  -3.25  -615.611820    3      1      
iter:  35  15:18:46  -2.97  -3.39  -615.603940    3      1      
iter:  36  15:21:47  -2.98  -3.52  -615.607614    2      1      
iter:  37  15:24:48  -3.04  -3.58  -615.611133    2      1      
iter:  38  15:27:48  -3.18  -3.64  -615.607761    2      1      
iter:  39  15:30:49  -3.23  -3.76  -615.612901    3      1      
iter:  40  15:33:50  -3.35  -3.83  -615.612921    2      1      
iter:  41  15:36:51  -3.36  -3.87  -615.615661    2      1      
iter:  42  15:39:52  -3.53  -3.93  -615.614804    2      1      
iter:  43  15:42:54  -3.58  -4.06  -615.614943    2      1      
iter:  44  15:45:55  -3.71  -4.18  -615.614637    2      1      
iter:  45  15:48:56  -3.74  -4.24  -615.617063    2      1      
iter:  46  15:51:57  -3.87  -4.28  -615.616407    2      1      
iter:  47  15:54:58  -3.96  -4.37  -615.616717    2      1      
iter:  48  15:57:59  -4.09  -4.54  -615.616368    2      1      
iter:  49  16:01:06  -4.13  -4.57  -615.616094    2      1      
iter:  50  16:04:08  -4.25  -4.60  -615.616583    2      1      
iter:  51  16:07:10  -4.31  -4.61  -615.616902    2      1      
iter:  52  16:10:11  -4.43  -4.61  -615.617920    2      1      
iter:  53  16:13:15  -4.52  -4.69  -615.616186    2      1      
iter:  54  16:16:17  -4.64  -4.81  -615.617277    2      1      
iter:  55  16:19:19  -4.66  -4.94  -615.616816    2      1      
iter:  56  16:22:21  -4.80  -5.06  -615.617058    2      1      
iter:  57  16:25:22  -4.89  -5.14  -615.617020    2      1      
iter:  58  16:28:23  -4.93  -5.22  -615.616995    2      1      
iter:  59  16:31:24  -5.03  -5.27  -615.616994    2      1      
iter:  60  16:34:25  -5.13  -5.28  -615.617163    2      1      
iter:  61  16:37:26  -5.29  -5.31  -615.617038    2      1      
iter:  62  16:40:27  -5.39  -5.38  -615.617063    2      1      
iter:  63  16:43:29  -5.51  -5.46  -615.617072    2      1      
iter:  64  16:46:31  -5.58  -5.48  -615.617057    2      1      
iter:  65  16:49:34  -5.67  -5.62  -615.617035    2      1      
iter:  66  16:52:35  -5.72  -5.76  -615.617125    1      1      
iter:  67  16:55:36  -5.83  -5.81  -615.617052    2      1      
iter:  68  16:58:39  -5.92  -5.85  -615.617082    2      1      
iter:  69  17:01:41  -6.04  -5.99  -615.617082    2      1      
iter:  70  17:04:43  -6.11  -6.02  -615.617085    1      1      
iter:  71  17:07:44  -6.25  -6.02  -615.617091    2      1      
iter:  72  17:10:46  -6.35  -6.09  -615.617104    2      1      
iter:  73  17:13:47  -6.40  -6.24  -615.617072    2      1      
iter:  74  17:16:48  -6.57  -6.23  -615.617088    2      1      
iter:  75  17:19:49  -6.67  -6.38  -615.617089    2      1      
iter:  76  17:22:37  -6.75  -6.49  -615.617092    1      1      
iter:  77  17:25:22  -6.85  -6.55  -615.617092    1      1      
iter:  78  17:28:08  -6.94  -6.57  -615.617093    2      1      
iter:  79  17:30:53  -7.02  -6.62  -615.617088    1      1      
iter:  80  17:33:39  -7.19  -6.65  -615.617098    2      1      
iter:  81  17:36:25  -7.25  -6.74  -615.617097    1      1      
iter:  82  17:39:11  -7.40  -6.93  -615.617094    1      1      

Converged after 82 iterations.

Dipole moment: (-48.285701, -51.053702, 1.694031) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.983876
Potential:     -812.741830
External:        +0.000000
XC:            -490.405323
Entropy (-ST):   -0.275011
Local:          +31.683688
--------------------------
Free energy:   -615.754600
Extrapolated:  -615.617094

Fermi level: -5.15051

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.38534    0.20284
  0   295     -5.36783    0.19951
  0   296     -4.92435    0.02097
  0   297     -4.89141    0.01549

  1   294     -5.42259    0.41699
  1   295     -5.39105    0.40766
  1   296     -4.89777    0.03287
  1   297     -4.87798    0.02733



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00640
  1 Ti   -0.00011    0.00575   -3.13755
  2 Ti    0.00011   -0.00177    3.26033
  3 O    -2.39181   -0.00037   -1.02014
  4 O     2.39159   -0.00039   -1.02008
  5 O    -0.00006   -0.00278    0.82927
  6 O    -0.00039    0.00668   -1.85327
  7 Ti    0.00325    0.00346    2.29272
  8 Ti   -0.00202    0.07241   -0.83945
  9 O    -0.74924    0.00308   -0.01144
 10 O     0.74360    0.00987   -0.02262
 11 O    -0.01073    0.03121   -1.00541
 12 O    -0.00213   -0.07023    0.69598
 13 Ti   -0.00067   -0.00111   -1.09023
 14 Ti    0.00055   -0.06674   -1.23114
 15 O    -0.04333   -0.02524    0.24644
 16 O     0.04944   -0.01353    0.23412
 17 O     0.00966    0.04681    1.47488
 18 O     0.01148    0.13176    1.35999
 19 Ti    0.00109   -0.05616   -1.19703
 20 Ti   -0.00042   -1.49380   -1.94537
 21 O    -0.27437    0.06337    0.27694
 22 O     0.27346    0.07154    0.25728
 23 O    -0.00982    0.43305    0.41107
 24 O     0.00001    0.00216    2.00683
 25 Ti   -0.00002   -0.01161   -3.13069
 26 Ti    0.00013   -0.00033    3.25646
 27 O    -2.39095    0.00155   -1.01927
 28 O     2.39074    0.00158   -1.01927
 29 O    -0.00064    0.00882    0.85702
 30 O    -0.00039    0.00454   -1.84943
 31 Ti    0.00204    0.00166    2.30685
 32 Ti   -0.00370   -0.02838   -0.88115
 33 O    -0.79237    0.03244    0.02103
 34 O     0.78901    0.02932    0.01422
 35 O    -0.01180    0.04125   -0.98175
 36 O    -0.00101   -0.01341    0.80743
 37 Ti   -0.00271    0.10948   -1.09593
 38 Ti    0.00160    0.02027   -1.31711
 39 O     0.00587   -0.00913    0.22605
 40 O     0.00705   -0.00724    0.22471
 41 O    -0.00200   -0.02699    1.06735
 42 O    -0.00314   -0.05042    1.45951
 43 Ti    0.00988   -0.58846   -1.49138
 44 Ti   -0.01465    0.30823   -3.13104
 45 O    -0.84878    1.46310    1.11165
 46 O     0.85371    1.47561    1.10188
 47 O    -0.00575   -0.03066    0.99773
 48 O     0.00006   -0.00184    2.00830
 49 Ti   -0.00017    0.00343   -3.13737
 50 Ti    0.00014    0.00279    3.25965
 51 O    -2.39045   -0.00100   -1.01905
 52 O     2.39021   -0.00097   -1.01894
 53 O    -0.00120    0.01311    0.85287
 54 O    -0.00044   -0.00339   -1.85256
 55 Ti    0.00546    0.00082    2.30632
 56 Ti   -0.00418   -0.04483   -0.86775
 57 O    -0.79969    0.02295    0.03275
 58 O     0.79321    0.02016    0.01829
 59 O    -0.00874    0.04844   -1.00992
 60 O     0.00405    0.04333    0.68450
 61 Ti   -0.00968   -0.08852   -1.09910
 62 Ti   -0.00564    0.05995   -1.22822
 63 O    -0.01205   -0.02603    0.23079
 64 O     0.01841   -0.00907    0.21858
 65 O     0.01097   -0.03200    1.44427
 66 O     0.00074   -0.18042    1.34449
 67 Ti    0.00980    0.73005   -1.42899
 68 Ti    0.02327    1.31153   -1.62695
 69 O    -0.87302   -1.53447    0.95199
 70 O     0.86285   -1.54956    0.95583
 71 O     0.00378   -0.41969    0.33405
 72 N     0.26232   -0.78945    0.91235
 73 N    -0.43144    1.27031   -0.94634
 74 O     0.29375   -0.60280    0.06003

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.234516    3.654774   26.060808    ( 0.0000,  0.0000,  0.0000)
  73 N      3.247103    4.259552   25.071710    ( 0.0000,  0.0000,  0.0000)
  74 O      3.162266    4.988553   24.130922    ( 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  17:47:08  -1.71   +inf  -616.504957    35     1      
iter:   2  17:50:11  -1.55  -2.01  -617.406659    6      1      
iter:   3  17:53:12  -2.40  -2.36  -616.634154    4      1      
iter:   4  17:56:14  -2.05  -2.49  -615.556319    4      1      
iter:   5  17:59:16  -3.04  -2.79  -615.788698    4      1      
iter:   6  18:02:17  -2.92  -2.83  -615.627790    2      1      
iter:   7  18:05:18  -2.71  -3.07  -615.523062    4      1      
iter:   8  18:08:19  -3.45  -2.90  -615.601603    2      1      
iter:   9  18:11:20  -3.57  -3.26  -615.631445    3      1      
iter:  10  18:14:22  -3.65  -3.23  -615.622563    3      1      
iter:  11  18:17:23  -3.86  -3.29  -615.562868    3      1      
iter:  12  18:20:24  -4.22  -3.51  -615.584446    2      1      
iter:  13  18:23:26  -4.69  -3.73  -615.584644    2      1      
iter:  14  18:26:27  -4.61  -3.77  -615.580398    3      1      
iter:  15  18:29:29  -4.72  -4.02  -615.575783    2      1      
iter:  16  18:32:30  -5.32  -3.97  -615.579451    2      1      
iter:  17  18:35:31  -5.52  -4.13  -615.579931    2      1      
iter:  18  18:38:36  -5.53  -4.35  -615.580387    2      1      
iter:  19  18:41:38  -6.03  -4.43  -615.580327    2      1      
iter:  20  18:44:39  -6.25  -4.52  -615.580330    2      1      
iter:  21  18:47:25  -6.37  -4.67  -615.579450    2      1      
iter:  22  18:50:11  -6.54  -4.73  -615.580776    2      1      
iter:  23  18:52:57  -6.78  -4.71  -615.580451    2      1      
iter:  24  18:55:43  -6.65  -4.84  -615.580204    2      1      
iter:  25  18:58:29  -7.05  -5.11  -615.580121    2      1      
iter:  26  19:01:16  -7.24  -5.25  -615.580175    2      1      
iter:  27  19:04:01  -7.41  -5.34  -615.580338    2      1      

Converged after 27 iterations.

Dipole moment: (-48.288963, -51.029855, 1.600470) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +653.491835
Potential:     -810.679004
External:        +0.000000
XC:            -489.931597
Entropy (-ST):   -0.278804
Local:          +31.677829
--------------------------
Free energy:   -615.719740
Extrapolated:  -615.580338

Fermi level: -5.23807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.46997    0.20232
  0   295     -5.45340    0.19911
  0   296     -5.00931    0.02048
  0   297     -4.98194    0.01593

  1   294     -5.50895    0.41669
  1   295     -5.47634    0.40689
  1   296     -4.98315    0.03221
  1   297     -4.96802    0.02798



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00707
  1 Ti   -0.00011    0.00575   -3.13511
  2 Ti    0.00011   -0.00179    3.25877
  3 O    -2.39077   -0.00037   -1.01970
  4 O     2.39055   -0.00039   -1.01964
  5 O    -0.00007   -0.00279    0.82793
  6 O    -0.00039    0.00664   -1.85459
  7 Ti    0.00326    0.00348    2.29499
  8 Ti   -0.00203    0.07252   -0.83231
  9 O    -0.74878    0.00307   -0.01213
 10 O     0.74314    0.00986   -0.02332
 11 O    -0.01073    0.03116   -1.00847
 12 O    -0.00212   -0.06950    0.69075
 13 Ti   -0.00066   -0.00061   -1.08248
 14 Ti    0.00052   -0.06646   -1.21884
 15 O    -0.04258   -0.02542    0.24454
 16 O     0.04871   -0.01369    0.23222
 17 O     0.00966    0.04737    1.46812
 18 O     0.01143    0.13242    1.35010
 19 Ti    0.00109   -0.04845   -1.18097
 20 Ti   -0.00164   -1.49844   -1.93133
 21 O    -0.27716    0.06122    0.27144
 22 O     0.27624    0.06928    0.25172
 23 O    -0.00988    0.43396    0.39170
 24 O    -0.00001    0.00216    2.00749
 25 Ti   -0.00002   -0.01170   -3.12821
 26 Ti    0.00014   -0.00033    3.25493
 27 O    -2.38989    0.00156   -1.01883
 28 O     2.38967    0.00159   -1.01883
 29 O    -0.00064    0.00883    0.85551
 30 O    -0.00039    0.00454   -1.85078
 31 Ti    0.00205    0.00170    2.30918
 32 Ti   -0.00371   -0.02834   -0.87365
 33 O    -0.79191    0.03240    0.02035
 34 O     0.78855    0.02928    0.01354
 35 O    -0.01179    0.04123   -0.98477
 36 O    -0.00100   -0.01337    0.80183
 37 Ti   -0.00271    0.10754   -1.08906
 38 Ti    0.00160    0.01990   -1.30591
 39 O     0.00624   -0.00880    0.22432
 40 O     0.00667   -0.00692    0.22299
 41 O    -0.00194   -0.02678    1.06247
 42 O    -0.00329   -0.04926    1.45039
 43 Ti    0.01111   -0.59919   -1.47338
 44 Ti   -0.01544    0.30684   -3.19180
 45 O    -0.85618    1.47126    1.10937
 46 O     0.85676    1.47882    1.10107
 47 O    -0.00397   -0.02483    0.99130
 48 O     0.00006   -0.00186    2.00898
 49 Ti   -0.00017    0.00352   -3.13491
 50 Ti    0.00014    0.00281    3.25809
 51 O    -2.38939   -0.00100   -1.01861
 52 O     2.38915   -0.00098   -1.01850
 53 O    -0.00120    0.01310    0.85156
 54 O    -0.00044   -0.00335   -1.85388
 55 Ti    0.00547    0.00075    2.30862
 56 Ti   -0.00419   -0.04490   -0.86074
 57 O    -0.79923    0.02300    0.03207
 58 O     0.79275    0.02021    0.01760
 59 O    -0.00875    0.04840   -1.01289
 60 O     0.00407    0.04254    0.67948
 61 Ti   -0.00969   -0.08751   -1.09256
 62 Ti   -0.00565    0.05987   -1.21670
 63 O    -0.01153   -0.02608    0.22909
 64 O     0.01789   -0.00910    0.21691
 65 O     0.01106   -0.03277    1.43881
 66 O     0.00068   -0.18171    1.33536
 67 Ti    0.00950    0.73255   -1.41871
 68 Ti    0.02374    1.32217   -1.62162
 69 O    -0.87591   -1.53516    0.95640
 70 O     0.86853   -1.55620    0.95679
 71 O     0.00405   -0.42594    0.32583
 72 N     0.28940    1.27959   -2.37399
 73 N    -0.27993   -1.89363    3.75139
 74 O     0.14789    0.48184   -1.30025

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.238739    3.656619   26.052591    ( 0.0000,  0.0000,  0.0000)
  73 N      3.241739    4.257975   25.086590    ( 0.0000,  0.0000,  0.0000)
  74 O      3.165588    4.987292   24.122916    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:12:01  -2.51   +inf  -615.825206    4      1      
iter:   2  19:15:02  -3.11  -2.90  -615.657593    2      1      
iter:   3  19:18:03  -3.30  -3.01  -615.725687    3      1      
iter:   4  19:21:04  -2.99  -3.12  -615.625002    4      1      
iter:   5  19:24:05  -3.56  -3.26  -615.723816    3      1      
iter:   6  19:27:06  -3.84  -3.16  -615.709463    3      1      
iter:   7  19:30:08  -3.60  -3.20  -615.611596    3      1      
iter:   8  19:33:09  -4.13  -3.37  -615.666869    2      1      
iter:   9  19:36:11  -4.38  -3.51  -615.639808    3      1      
iter:  10  19:39:13  -4.60  -3.88  -615.645763    2      1      
iter:  11  19:42:17  -4.94  -3.95  -615.642647    2      1      
iter:  12  19:45:21  -5.15  -4.07  -615.642646    2      1      
iter:  13  19:48:24  -5.34  -4.26  -615.638687    3      1      
iter:  14  19:51:26  -5.75  -4.30  -615.641088    2      1      
iter:  15  19:54:29  -6.04  -4.58  -615.640304    2      1      
iter:  16  19:57:31  -6.25  -4.63  -615.641587    2      1      
iter:  17  20:00:33  -6.49  -4.66  -615.641063    2      1      
iter:  18  20:03:29  -6.77  -4.85  -615.640668    2      1      
iter:  19  20:06:15  -6.96  -5.07  -615.640695    2      1      
iter:  20  20:09:01  -7.12  -5.20  -615.640720    2      1      
iter:  21  20:11:46  -7.38  -5.31  -615.640991    2      1      
iter:  22  20:14:32  -7.79  -5.40  -615.640854    2      1      

Converged after 22 iterations.

Dipole moment: (-48.289119, -51.043112, 1.661269) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +654.561504
Potential:     -811.590459
External:        +0.000000
XC:            -490.155280
Entropy (-ST):   -0.276823
Local:          +31.681792
--------------------------
Free energy:   -615.779265
Extrapolated:  -615.640854

Fermi level: -5.18124

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41458    0.20258
  0   295     -5.39766    0.19933
  0   296     -4.95344    0.02066
  0   297     -4.92377    0.01573

  1   294     -5.45283    0.41687
  1   295     -5.42069    0.40729
  1   296     -4.92672    0.03233
  1   297     -4.91043    0.02778



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00605
  1 Ti   -0.00011    0.00574   -3.13670
  2 Ti    0.00011   -0.00178    3.26023
  3 O    -2.39119   -0.00037   -1.01973
  4 O     2.39097   -0.00039   -1.01968
  5 O    -0.00007   -0.00277    0.82802
  6 O    -0.00039    0.00667   -1.85428
  7 Ti    0.00326    0.00346    2.29403
  8 Ti   -0.00202    0.07246   -0.83604
  9 O    -0.74899    0.00308   -0.01173
 10 O     0.74335    0.00987   -0.02291
 11 O    -0.01073    0.03117   -1.00695
 12 O    -0.00213   -0.06992    0.69323
 13 Ti   -0.00065   -0.00078   -1.08628
 14 Ti    0.00052   -0.06650   -1.22518
 15 O    -0.04293   -0.02536    0.24553
 16 O     0.04905   -0.01363    0.23321
 17 O     0.00961    0.04699    1.47170
 18 O     0.01146    0.13179    1.35584
 19 Ti    0.00108   -0.05233   -1.19058
 20 Ti   -0.00129   -1.49317   -1.93852
 21 O    -0.27523    0.06225    0.27459
 22 O     0.27436    0.07032    0.25490
 23 O    -0.00982    0.43314    0.40488
 24 O     0.00001    0.00216    2.00650
 25 Ti   -0.00002   -0.01166   -3.12983
 26 Ti    0.00013   -0.00033    3.25637
 27 O    -2.39033    0.00155   -1.01886
 28 O     2.39011    0.00158   -1.01886
 29 O    -0.00065    0.00882    0.85567
 30 O    -0.00038    0.00454   -1.85045
 31 Ti    0.00204    0.00172    2.30820
 32 Ti   -0.00370   -0.02836   -0.87753
 33 O    -0.79211    0.03242    0.02073
 34 O     0.78875    0.02930    0.01392
 35 O    -0.01180    0.04123   -0.98329
 36 O    -0.00100   -0.01335    0.80439
 37 Ti   -0.00269    0.10887   -1.09189
 38 Ti    0.00159    0.02008   -1.31158
 39 O     0.00598   -0.00901    0.22522
 40 O     0.00694   -0.00713    0.22387
 41 O    -0.00207   -0.02678    1.06431
 42 O    -0.00323   -0.04979    1.45586
 43 Ti    0.01039   -0.59191   -1.48278
 44 Ti   -0.01342    0.28782   -3.17976
 45 O    -0.85272    1.46713    1.10834
 46 O     0.85448    1.47557    1.10001
 47 O    -0.00407   -0.02770    0.99545
 48 O     0.00006   -0.00185    2.00795
 49 Ti   -0.00017    0.00349   -3.13651
 50 Ti    0.00014    0.00279    3.25955
 51 O    -2.38983   -0.00100   -1.01864
 52 O     2.38959   -0.00097   -1.01853
 53 O    -0.00120    0.01310    0.85162
 54 O    -0.00044   -0.00338   -1.85356
 55 Ti    0.00546    0.00076    2.30766
 56 Ti   -0.00419   -0.04486   -0.86438
 57 O    -0.79944    0.02297    0.03246
 58 O     0.79296    0.02018    0.01799
 59 O    -0.00874    0.04843   -1.01141
 60 O     0.00405    0.04303    0.68183
 61 Ti   -0.00967   -0.08848   -1.09524
 62 Ti   -0.00565    0.05984   -1.22268
 63 O    -0.01184   -0.02599    0.23000
 64 O     0.01821   -0.00902    0.21780
 65 O     0.01100   -0.03221    1.44188
 66 O     0.00069   -0.18088    1.34076
 67 Ti    0.00932    0.72946   -1.42437
 68 Ti    0.02361    1.31481   -1.62446
 69 O    -0.87417   -1.53293    0.95413
 70 O     0.86696   -1.55337    0.95555
 71 O     0.00398   -0.42240    0.33250
 72 N     0.24845    0.25620   -0.63982
 73 N    -0.29162   -0.17982    0.89455
 74 O     0.20114   -0.20722   -0.26612

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.247793    3.655117   26.045175    ( 0.0000,  0.0000,  0.0000)
  73 N      3.229576    4.265450   25.103363    ( 0.0000,  0.0000,  0.0000)
  74 O      3.173850    4.976237   24.115039    ( 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  20:28:19  -2.27   +inf  -615.828983    4      1      
iter:   2  20:31:20  -2.84  -2.90  -615.643984    3      1      
iter:   3  20:34:22  -3.18  -3.06  -615.701152    3      1      
iter:   4  20:37:24  -3.02  -3.24  -615.598133    4      1      
iter:   5  20:40:25  -3.39  -3.02  -615.760256    3      1      
iter:   6  20:43:27  -3.71  -3.11  -615.752368    3      1      
iter:   7  20:46:27  -3.67  -3.13  -615.639710    3      1      
iter:   8  20:49:28  -4.36  -3.61  -615.649385    2      1      
iter:   9  20:52:29  -4.39  -3.81  -615.641921    3      1      
iter:  10  20:55:30  -4.62  -3.79  -615.665578    3      1      
iter:  11  20:58:31  -4.96  -3.76  -615.653608    2      1      
iter:  12  21:01:31  -5.08  -4.03  -615.642613    2      1      
iter:  13  21:04:32  -5.20  -4.01  -615.649937    2      1      
iter:  14  21:07:33  -5.68  -4.47  -615.648139    2      1      
iter:  15  21:10:34  -5.85  -4.50  -615.649946    2      1      
iter:  16  21:13:35  -6.14  -4.62  -615.649802    2      1      
iter:  17  21:16:36  -6.35  -4.76  -615.649658    2      1      
iter:  18  21:19:37  -6.44  -4.84  -615.649410    2      1      
iter:  19  21:22:38  -6.69  -5.25  -615.649467    1      1      
iter:  20  21:25:40  -6.69  -5.33  -615.649426    2      1      
iter:  21  21:28:42  -6.88  -5.44  -615.649543    2      1      
iter:  22  21:31:44  -7.02  -5.51  -615.649506    2      1      
iter:  23  21:34:35  -7.16  -5.60  -615.649526    1      1      
iter:  24  21:37:20  -7.28  -5.66  -615.649465    2      1      
iter:  25  21:40:06  -7.45  -5.81  -615.649486    2      1      

Converged after 25 iterations.

Dipole moment: (-48.291590, -51.048268, 1.700044) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +656.021590
Potential:     -812.756509
External:        +0.000000
XC:            -490.463746
Entropy (-ST):   -0.275781
Local:          +31.687070
--------------------------
Free energy:   -615.787376
Extrapolated:  -615.649486

Fermi level: -5.14499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.37933    0.20276
  0   295     -5.36212    0.19948
  0   296     -4.91969    0.02113
  0   297     -4.88436    0.01527

  1   294     -5.41705    0.41699
  1   295     -5.38524    0.40756
  1   296     -4.89273    0.03302
  1   297     -4.87120    0.02701



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00606
  1 Ti   -0.00011    0.00573   -3.13704
  2 Ti    0.00011   -0.00178    3.26090
  3 O    -2.39176   -0.00037   -1.02013
  4 O     2.39153   -0.00039   -1.02007
  5 O    -0.00007   -0.00276    0.82867
  6 O    -0.00039    0.00666   -1.85373
  7 Ti    0.00326    0.00345    2.29339
  8 Ti   -0.00202    0.07245   -0.83774
  9 O    -0.74914    0.00309   -0.01156
 10 O     0.74350    0.00988   -0.02274
 11 O    -0.01073    0.03118   -1.00609
 12 O    -0.00214   -0.07009    0.69468
 13 Ti   -0.00063   -0.00085   -1.08822
 14 Ti    0.00050   -0.06653   -1.22881
 15 O    -0.04327   -0.02533    0.24616
 16 O     0.04938   -0.01359    0.23382
 17 O     0.00957    0.04678    1.47297
 18 O     0.01146    0.13127    1.35905
 19 Ti    0.00108   -0.05394   -1.19789
 20 Ti   -0.00147   -1.48848   -1.94226
 21 O    -0.27388    0.06271    0.27681
 22 O     0.27301    0.07069    0.25712
 23 O    -0.00972    0.43179    0.41082
 24 O     0.00001    0.00215    2.00652
 25 Ti   -0.00002   -0.01166   -3.13018
 26 Ti    0.00013   -0.00033    3.25705
 27 O    -2.39089    0.00155   -1.01925
 28 O     2.39067    0.00158   -1.01926
 29 O    -0.00064    0.00881    0.85632
 30 O    -0.00039    0.00454   -1.84991
 31 Ti    0.00205    0.00170    2.30754
 32 Ti   -0.00370   -0.02835   -0.87920
 33 O    -0.79226    0.03242    0.02090
 34 O     0.78890    0.02930    0.01409
 35 O    -0.01180    0.04125   -0.98247
 36 O    -0.00100   -0.01329    0.80578
 37 Ti   -0.00267    0.10930   -1.09368
 38 Ti    0.00157    0.02014   -1.31487
 39 O     0.00573   -0.00912    0.22576
 40 O     0.00719   -0.00725    0.22440
 41 O    -0.00207   -0.02662    1.06471
 42 O    -0.00330   -0.04998    1.45856
 43 Ti    0.01036   -0.58818   -1.48997
 44 Ti   -0.01143    0.25764   -3.19309
 45 O    -0.85121    1.46566    1.10490
 46 O     0.85145    1.47225    1.09814
 47 O    -0.00284   -0.02840    0.99734
 48 O     0.00006   -0.00185    2.00795
 49 Ti   -0.00017    0.00351   -3.13685
 50 Ti    0.00014    0.00280    3.26023
 51 O    -2.39039   -0.00100   -1.01904
 52 O     2.39015   -0.00097   -1.01892
 53 O    -0.00120    0.01309    0.85226
 54 O    -0.00044   -0.00338   -1.85302
 55 Ti    0.00546    0.00079    2.30701
 56 Ti   -0.00418   -0.04486   -0.86601
 57 O    -0.79958    0.02296    0.03262
 58 O     0.79311    0.02017    0.01815
 59 O    -0.00874    0.04845   -1.01058
 60 O     0.00405    0.04323    0.68316
 61 Ti   -0.00968   -0.08878   -1.09688
 62 Ti   -0.00566    0.05987   -1.22615
 63 O    -0.01212   -0.02595    0.23055
 64 O     0.01848   -0.00897    0.21834
 65 O     0.01104   -0.03184    1.44314
 66 O     0.00061   -0.18039    1.34386
 67 Ti    0.00950    0.72764   -1.42983
 68 Ti    0.02344    1.31034   -1.62681
 69 O    -0.87168   -1.52951    0.95334
 70 O     0.86590   -1.55239    0.95369
 71 O     0.00400   -0.42039    0.33628
 72 N     0.11980   -0.57519    0.87535
 73 N    -0.12519    0.78197   -1.11893
 74 O     0.11108   -0.34342    0.34573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.256051    3.650523   26.043968    ( 0.0000,  0.0000,  0.0000)
  73 N      3.218786    4.275146   25.112412    ( 0.0000,  0.0000,  0.0000)
  74 O      3.181300    4.966094   24.109261    ( 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  21:48:07  -2.47   +inf  -615.668362    3      1      
iter:   2  21:51:08  -3.01  -3.56  -615.624533    3      1      
iter:   3  21:54:09  -3.37  -3.52  -615.649129    3      1      
iter:   4  21:57:10  -3.65  -3.98  -615.647940    2      1      
iter:   5  22:00:11  -3.85  -4.02  -615.667506    2      1      
iter:   6  22:03:12  -4.17  -3.68  -615.654537    2      1      
iter:   7  22:06:14  -4.56  -4.05  -615.640014    2      1      
iter:   8  22:09:16  -4.90  -4.06  -615.649983    2      1      
iter:   9  22:12:17  -5.08  -4.55  -615.644188    2      1      
iter:  10  22:15:18  -5.46  -4.37  -615.648000    2      1      
iter:  11  22:18:19  -5.73  -5.05  -615.648093    2      1      
iter:  12  22:21:20  -5.98  -5.11  -615.648072    1      1      
iter:  13  22:24:20  -6.11  -5.13  -615.648088    2      1      
iter:  14  22:27:20  -6.09  -5.15  -615.648097    2      1      
iter:  15  22:30:21  -6.40  -5.17  -615.647903    2      1      
iter:  16  22:33:21  -6.70  -5.16  -615.648190    2      1      
iter:  17  22:36:18  -6.87  -5.19  -615.648051    2      1      
iter:  18  22:39:03  -6.87  -5.27  -615.648087    2      1      
iter:  19  22:41:49  -7.07  -5.39  -615.648088    2      1      
iter:  20  22:44:34  -7.07  -5.47  -615.648058    2      1      
iter:  21  22:47:19  -7.34  -5.70  -615.648059    1      1      
iter:  22  22:50:04  -7.47  -5.85  -615.648043    2      1      

Converged after 22 iterations.

Dipole moment: (-48.294317, -51.046389, 1.697546) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +656.052259
Potential:     -812.771088
External:        +0.000000
XC:            -490.480343
Entropy (-ST):   -0.276835
Local:          +31.689548
--------------------------
Free energy:   -615.786460
Extrapolated:  -615.648043

Fermi level: -5.14744

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.38107    0.20263
  0   295     -5.36421    0.19940
  0   296     -4.92403    0.02150
  0   297     -4.88473    0.01498

  1   294     -5.41937    0.41696
  1   295     -5.38723    0.40741
  1   296     -4.89725    0.03366
  1   297     -4.87143    0.02645



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00574
  1 Ti   -0.00011    0.00572   -3.13651
  2 Ti    0.00011   -0.00179    3.26105
  3 O    -2.39151   -0.00037   -1.02035
  4 O     2.39129   -0.00039   -1.02029
  5 O    -0.00006   -0.00277    0.82777
  6 O    -0.00039    0.00665   -1.85438
  7 Ti    0.00326    0.00345    2.29419
  8 Ti   -0.00203    0.07247   -0.83593
  9 O    -0.74904    0.00309   -0.01190
 10 O     0.74340    0.00988   -0.02308
 11 O    -0.01073    0.03115   -1.00721
 12 O    -0.00212   -0.07004    0.69274
 13 Ti   -0.00062   -0.00081   -1.08622
 14 Ti    0.00048   -0.06637   -1.22625
 15 O    -0.04307   -0.02534    0.24554
 16 O     0.04918   -0.01358    0.23318
 17 O     0.00960    0.04677    1.47092
 18 O     0.01145    0.13097    1.35711
 19 Ti    0.00099   -0.05313   -1.19663
 20 Ti   -0.00164   -1.48656   -1.93939
 21 O    -0.27389    0.06268    0.27677
 22 O     0.27295    0.07058    0.25703
 23 O    -0.00974    0.43132    0.40969
 24 O     0.00000    0.00215    2.00622
 25 Ti   -0.00002   -0.01171   -3.12964
 26 Ti    0.00013   -0.00032    3.25721
 27 O    -2.39065    0.00155   -1.01947
 28 O     2.39043    0.00158   -1.01947
 29 O    -0.00064    0.00880    0.85534
 30 O    -0.00039    0.00454   -1.85057
 31 Ti    0.00205    0.00174    2.30837
 32 Ti   -0.00371   -0.02833   -0.87719
 33 O    -0.79216    0.03240    0.02054
 34 O     0.78880    0.02927    0.01373
 35 O    -0.01180    0.04124   -0.98363
 36 O    -0.00102   -0.01325    0.80348
 37 Ti   -0.00268    0.10940   -1.09147
 38 Ti    0.00156    0.02006   -1.31232
 39 O     0.00569   -0.00910    0.22521
 40 O     0.00723   -0.00726    0.22386
 41 O    -0.00185   -0.02647    1.06182
 42 O    -0.00345   -0.04984    1.45663
 43 Ti    0.01062   -0.58696   -1.48663
 44 Ti   -0.01021    0.23823   -3.20401
 45 O    -0.85355    1.46740    1.10113
 46 O     0.85095    1.47154    1.09632
 47 O    -0.00190   -0.02787    0.99486
 48 O     0.00006   -0.00184    2.00763
 49 Ti   -0.00017    0.00358   -3.13630
 50 Ti    0.00014    0.00280    3.26038
 51 O    -2.39015   -0.00100   -1.01925
 52 O     2.38991   -0.00097   -1.01914
 53 O    -0.00120    0.01309    0.85136
 54 O    -0.00044   -0.00336   -1.85367
 55 Ti    0.00546    0.00076    2.30783
 56 Ti   -0.00419   -0.04486   -0.86418
 57 O    -0.79949    0.02298    0.03226
 58 O     0.79301    0.02019    0.01779
 59 O    -0.00874    0.04846   -1.01170
 60 O     0.00407    0.04323    0.68121
 61 Ti   -0.00972   -0.08903   -1.09460
 62 Ti   -0.00565    0.05974   -1.22366
 63 O    -0.01212   -0.02594    0.22999
 64 O     0.01848   -0.00893    0.21781
 65 O     0.01117   -0.03172    1.44126
 66 O     0.00050   -0.18014    1.34193
 67 Ti    0.00979    0.72566   -1.42754
 68 Ti    0.02339    1.30978   -1.62506
 69 O    -0.87225   -1.52850    0.95291
 70 O     0.86725   -1.55381    0.95085
 71 O     0.00382   -0.42046    0.33586
 72 N    -0.00263   -0.50958    0.97720
 73 N     0.00824    0.67266   -1.35852
 74 O     0.01348   -0.20273    0.50019

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.263161    3.647130   26.043005    ( 0.0000,  0.0000,  0.0000)
  73 N      3.209691    4.281750   25.120648    ( 0.0000,  0.0000,  0.0000)
  74 O      3.187580    4.958748   24.104088    ( 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  22:58:04  -2.67   +inf  -615.644306    3      1      
iter:   2  23:01:05  -3.24  -3.83  -615.627730    2      1      
iter:   3  23:04:06  -3.61  -3.81  -615.638265    2      1      
iter:   4  23:07:06  -3.92  -4.07  -615.638197    2      1      
iter:   5  23:10:06  -4.19  -4.07  -615.638317    2      1      
iter:   6  23:13:07  -4.34  -4.06  -615.639998    2      1      
iter:   7  23:16:01  -4.64  -4.19  -615.638146    2      1      
iter:   8  23:18:45  -4.99  -4.42  -615.638424    2      1      
iter:   9  23:21:29  -5.33  -4.53  -615.637179    2      1      
iter:  10  23:24:13  -5.54  -4.59  -615.638335    2      1      
iter:  11  23:26:57  -5.74  -4.77  -615.637992    1      1      
iter:  12  23:29:40  -6.00  -4.94  -615.637910    2      1      
iter:  13  23:32:24  -6.28  -5.03  -615.637580    2      1      
iter:  14  23:35:08  -6.40  -5.14  -615.637810    2      1      
iter:  15  23:37:51  -6.50  -5.28  -615.637735    2      1      
iter:  16  23:40:35  -6.65  -5.31  -615.637956    2      1      
iter:  17  23:43:18  -6.81  -5.31  -615.637736    2      1      
iter:  18  23:46:01  -7.16  -5.54  -615.637751    2      1      
iter:  19  23:48:36  -7.28  -5.64  -615.637781    2      1      
iter:  20  23:51:11  -7.33  -5.90  -615.637785    1      1      
iter:  21  23:53:46  -7.36  -6.03  -615.637762    1      1      
iter:  22  23:56:21  -7.57  -6.05  -615.637789    2      1      

Converged after 22 iterations.

Dipole moment: (-48.296491, -51.046503, 1.696447) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +656.039311
Potential:     -812.761670
External:        +0.000000
XC:            -490.469545
Entropy (-ST):   -0.277828
Local:          +31.693029
--------------------------
Free energy:   -615.776702
Extrapolated:  -615.637789

Fermi level: -5.14851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.38138    0.20249
  0   295     -5.36492    0.19933
  0   296     -4.92786    0.02204
  0   297     -4.88266    0.01455

  1   294     -5.42038    0.41694
  1   295     -5.38780    0.40724
  1   296     -4.90159    0.03469
  1   297     -4.86902    0.02560



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00548
  1 Ti   -0.00011    0.00571   -3.13547
  2 Ti    0.00011   -0.00178    3.26171
  3 O    -2.39129   -0.00037   -1.02041
  4 O     2.39107   -0.00038   -1.02035
  5 O    -0.00006   -0.00275    0.82698
  6 O    -0.00039    0.00664   -1.85518
  7 Ti    0.00327    0.00345    2.29483
  8 Ti   -0.00204    0.07255   -0.83365
  9 O    -0.74882    0.00310   -0.01230
 10 O     0.74319    0.00989   -0.02348
 11 O    -0.01072    0.03112   -1.00855
 12 O    -0.00210   -0.06994    0.69060
 13 Ti   -0.00063   -0.00082   -1.08425
 14 Ti    0.00048   -0.06613   -1.22350
 15 O    -0.04287   -0.02534    0.24480
 16 O     0.04898   -0.01356    0.23243
 17 O     0.00966    0.04676    1.46894
 18 O     0.01143    0.13075    1.35466
 19 Ti    0.00107   -0.05303   -1.19506
 20 Ti   -0.00159   -1.48497   -1.93746
 21 O    -0.27405    0.06276    0.27641
 22 O     0.27295    0.07050    0.25671
 23 O    -0.00965    0.43072    0.40886
 24 O     0.00001    0.00215    2.00597
 25 Ti   -0.00002   -0.01171   -3.12858
 26 Ti    0.00013   -0.00033    3.25788
 27 O    -2.39042    0.00155   -1.01953
 28 O     2.39020    0.00158   -1.01954
 29 O    -0.00064    0.00879    0.85446
 30 O    -0.00039    0.00454   -1.85138
 31 Ti    0.00205    0.00182    2.30905
 32 Ti   -0.00373   -0.02832   -0.87463
 33 O    -0.79194    0.03237    0.02014
 34 O     0.78858    0.02924    0.01332
 35 O    -0.01181    0.04123   -0.98505
 36 O    -0.00106   -0.01323    0.80082
 37 Ti   -0.00272    0.10973   -1.08916
 38 Ti    0.00159    0.02001   -1.30952
 39 O     0.00565   -0.00911    0.22451
 40 O     0.00727   -0.00730    0.22316
 41 O    -0.00159   -0.02635    1.05826
 42 O    -0.00351   -0.04977    1.45417
 43 Ti    0.01134   -0.58481   -1.48336
 44 Ti   -0.01023    0.22353   -3.20659
 45 O    -0.85614    1.46869    1.09630
 46 O     0.85081    1.47173    1.09402
 47 O    -0.00028   -0.02751    0.99123
 48 O     0.00006   -0.00185    2.00735
 49 Ti   -0.00017    0.00358   -3.13524
 50 Ti    0.00014    0.00279    3.26104
 51 O    -2.38992   -0.00100   -1.01932
 52 O     2.38968   -0.00097   -1.01920
 53 O    -0.00120    0.01309    0.85056
 54 O    -0.00044   -0.00335   -1.85448
 55 Ti    0.00547    0.00067    2.30851
 56 Ti   -0.00421   -0.04493   -0.86190
 57 O    -0.79927    0.02299    0.03186
 58 O     0.79280    0.02021    0.01739
 59 O    -0.00875    0.04846   -1.01305
 60 O     0.00410    0.04321    0.67904
 61 Ti   -0.00979   -0.08942   -1.09221
 62 Ti   -0.00562    0.05951   -1.22087
 63 O    -0.01212   -0.02592    0.22929
 64 O     0.01850   -0.00888    0.21713
 65 O     0.01132   -0.03164    1.43919
 66 O     0.00039   -0.17990    1.33952
 67 Ti    0.01118    0.72349   -1.42412
 68 Ti    0.02312    1.30854   -1.62266
 69 O    -0.87398   -1.52788    0.95056
 70 O     0.86871   -1.55519    0.94771
 71 O     0.00396   -0.42039    0.33527
 72 N    -0.02893   -0.59156    1.18579
 73 N     0.12092    0.72926   -1.74065
 74 O    -0.04345   -0.23323    0.70233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.269861    3.643372   26.043909    ( 0.0000,  0.0000,  0.0000)
  73 N      3.201958    4.288154   25.124882    ( 0.0000,  0.0000,  0.0000)
  74 O      3.193120    4.951722   24.101108    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:03:37  -2.81   +inf  -615.610136    3      1      
iter:   2  00:06:21  -3.35  -3.36  -615.669228    2      1      
iter:   3  00:09:05  -3.68  -3.42  -615.630787    3      1      
iter:   4  00:11:49  -3.72  -3.78  -615.626146    3      1      
iter:   5  00:14:33  -4.18  -3.83  -615.650153    2      1      
iter:   6  00:17:16  -4.55  -3.71  -615.645212    2      1      
iter:   7  00:20:00  -4.91  -3.83  -615.639825    2      1      
iter:   8  00:22:44  -5.06  -4.04  -615.633381    2      1      
iter:   9  00:25:28  -5.41  -4.33  -615.634112    2      1      
iter:  10  00:28:11  -5.65  -4.51  -615.632894    2      1      
iter:  11  00:30:55  -5.88  -4.51  -615.633868    2      1      
iter:  12  00:33:38  -6.23  -4.77  -615.634032    2      1      
iter:  13  00:36:22  -6.40  -4.92  -615.634261    2      1      
iter:  14  00:39:06  -6.77  -4.97  -615.633744    2      1      
iter:  15  00:41:49  -6.90  -5.10  -615.633878    2      1      
iter:  16  00:44:33  -6.99  -5.14  -615.633733    2      1      
iter:  17  00:47:17  -7.21  -5.28  -615.633895    2      1      
iter:  18  00:50:00  -7.31  -5.40  -615.633890    2      1      
iter:  19  00:52:44  -7.54  -5.55  -615.633810    2      1      

Converged after 19 iterations.

Dipole moment: (-48.298346, -51.043608, 1.677242) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.651524
Potential:     -812.448938
External:        +0.000000
XC:            -490.391575
Entropy (-ST):   -0.279381
Local:          +31.694870
--------------------------
Free energy:   -615.773500
Extrapolated:  -615.633810

Fermi level: -5.16680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.39837    0.20226
  0   295     -5.38231    0.19914
  0   296     -4.94920    0.02265
  0   297     -4.89797    0.01415

  1   294     -5.43816    0.41681
  1   295     -5.40509    0.40690
  1   296     -4.92397    0.03602
  1   297     -4.88373    0.02475



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00494
  1 Ti   -0.00011    0.00570   -3.13459
  2 Ti    0.00011   -0.00178    3.26130
  3 O    -2.39094   -0.00037   -1.02073
  4 O     2.39072   -0.00038   -1.02068
  5 O    -0.00006   -0.00276    0.82575
  6 O    -0.00039    0.00662   -1.85603
  7 Ti    0.00327    0.00345    2.29604
  8 Ti   -0.00205    0.07258   -0.83016
  9 O    -0.74852    0.00310   -0.01281
 10 O     0.74289    0.00989   -0.02398
 11 O    -0.01072    0.03107   -1.01032
 12 O    -0.00206   -0.06979    0.68763
 13 Ti   -0.00063   -0.00083   -1.08016
 14 Ti    0.00046   -0.06596   -1.21757
 15 O    -0.04246   -0.02536    0.24399
 16 O     0.04857   -0.01356    0.23162
 17 O     0.00974    0.04679    1.46583
 18 O     0.01143    0.13058    1.35073
 19 Ti    0.00103   -0.05199   -1.19023
 20 Ti   -0.00116   -1.48481   -1.93242
 21 O    -0.27492    0.06265    0.27534
 22 O     0.27364    0.07031    0.25559
 23 O    -0.00964    0.43054    0.40451
 24 O     0.00001    0.00215    2.00544
 25 Ti   -0.00002   -0.01173   -3.12767
 26 Ti    0.00013   -0.00033    3.25748
 27 O    -2.39006    0.00155   -1.01986
 28 O     2.38985    0.00158   -1.01987
 29 O    -0.00064    0.00879    0.85309
 30 O    -0.00039    0.00453   -1.85225
 31 Ti    0.00206    0.00186    2.31027
 32 Ti   -0.00375   -0.02829   -0.87083
 33 O    -0.79164    0.03233    0.01961
 34 O     0.78828    0.02920    0.01279
 35 O    -0.01181    0.04121   -0.98689
 36 O    -0.00110   -0.01321    0.79726
 37 Ti   -0.00274    0.11009   -1.08467
 38 Ti    0.00159    0.01991   -1.30381
 39 O     0.00571   -0.00908    0.22379
 40 O     0.00722   -0.00731    0.22244
 41 O    -0.00121   -0.02627    1.05404
 42 O    -0.00365   -0.04957    1.45022
 43 Ti    0.01155   -0.58459   -1.47639
 44 Ti   -0.00957    0.21548   -3.20453
 45 O    -0.85988    1.47072    1.09221
 46 O     0.85205    1.47319    1.09265
 47 O     0.00077   -0.02678    0.98571
 48 O     0.00006   -0.00184    2.00680
 49 Ti   -0.00017    0.00361   -3.13432
 50 Ti    0.00014    0.00280    3.26063
 51 O    -2.38957   -0.00100   -1.01964
 52 O     2.38933   -0.00097   -1.01953
 53 O    -0.00119    0.01310    0.84934
 54 O    -0.00044   -0.00333   -1.85532
 55 Ti    0.00548    0.00064    2.30974
 56 Ti   -0.00422   -0.04495   -0.85842
 57 O    -0.79898    0.02304    0.03133
 58 O     0.79250    0.02026    0.01685
 59 O    -0.00875    0.04846   -1.01481
 60 O     0.00413    0.04314    0.67610
 61 Ti   -0.00987   -0.08991   -1.08766
 62 Ti   -0.00560    0.05934   -1.21503
 63 O    -0.01201   -0.02588    0.22856
 64 O     0.01841   -0.00881    0.21642
 65 O     0.01151   -0.03164    1.43623
 66 O     0.00025   -0.17975    1.33567
 67 Ti    0.01248    0.72223   -1.41827
 68 Ti    0.02272    1.30936   -1.61866
 69 O    -0.87672   -1.52885    0.94908
 70 O     0.87048   -1.55681    0.94471
 71 O     0.00375   -0.42101    0.33237
 72 N    -0.10093   -0.33755    0.88951
 73 N     0.24829    0.37105   -1.39662
 74 O    -0.10425   -0.17800    0.63497

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.275903    3.640942   26.043997    ( 0.0000,  0.0000,  0.0000)
  73 N      3.195692    4.292604   25.128787    ( 0.0000,  0.0000,  0.0000)
  74 O      3.197926    4.944875   24.098869    ( 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  01:10:41  -2.97   +inf  -615.625807    3      1      
iter:   2  01:13:25  -3.55  -3.87  -615.624984    2      1      
iter:   3  01:16:08  -3.72  -3.98  -615.630650    3      1      
iter:   4  01:18:51  -4.09  -4.02  -615.622303    2      1      
iter:   5  01:21:34  -4.47  -4.06  -615.627336    2      1      
iter:   6  01:24:17  -4.74  -4.21  -615.627285    2      1      
iter:   7  01:27:01  -4.97  -4.18  -615.627156    2      1      
iter:   8  01:29:44  -5.35  -4.42  -615.625712    2      1      
iter:   9  01:32:27  -5.63  -4.60  -615.626180    2      1      
iter:  10  01:35:10  -5.99  -4.78  -615.626381    2      1      
iter:  11  01:37:53  -6.24  -4.76  -615.627127    2      1      
iter:  12  01:40:36  -6.51  -4.95  -615.626527    2      1      
iter:  13  01:43:19  -6.68  -5.13  -615.626682    2      1      
iter:  14  01:46:01  -6.86  -5.16  -615.626435    2      1      
iter:  15  01:48:44  -6.96  -5.25  -615.626514    2      1      
iter:  16  01:51:27  -7.15  -5.45  -615.626540    2      1      
iter:  17  01:54:10  -7.29  -5.51  -615.626561    2      1      
iter:  18  01:56:53  -7.56  -5.88  -615.626551    1      1      

Converged after 18 iterations.

Dipole moment: (-48.299861, -51.041639, 1.661266) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.549510
Potential:     -812.362731
External:        +0.000000
XC:            -490.369541
Entropy (-ST):   -0.280335
Local:          +31.696378
--------------------------
Free energy:   -615.766718
Extrapolated:  -615.626551

Fermi level: -5.18182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41221    0.20204
  0   295     -5.39656    0.19898
  0   296     -4.96777    0.02338
  0   297     -4.90938    0.01368

  1   294     -5.45291    0.41674
  1   295     -5.41923    0.40659
  1   296     -4.94371    0.03761
  1   297     -4.89450    0.02377



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00478
  1 Ti   -0.00011    0.00569   -3.13334
  2 Ti    0.00011   -0.00178    3.26171
  3 O    -2.39045   -0.00037   -1.02062
  4 O     2.39023   -0.00038   -1.02056
  5 O    -0.00005   -0.00276    0.82468
  6 O    -0.00039    0.00661   -1.85699
  7 Ti    0.00328    0.00344    2.29701
  8 Ti   -0.00207    0.07266   -0.82721
  9 O    -0.74829    0.00310   -0.01323
 10 O     0.74266    0.00990   -0.02441
 11 O    -0.01072    0.03104   -1.01209
 12 O    -0.00203   -0.06964    0.68470
 13 Ti   -0.00064   -0.00084   -1.07759
 14 Ti    0.00045   -0.06569   -1.21363
 15 O    -0.04208   -0.02537    0.24292
 16 O     0.04818   -0.01355    0.23053
 17 O     0.00983    0.04682    1.46307
 18 O     0.01144    0.13051    1.34676
 19 Ti    0.00102   -0.05146   -1.18653
 20 Ti   -0.00056   -1.48463   -1.92893
 21 O    -0.27554    0.06259    0.27386
 22 O     0.27406    0.07016    0.25409
 23 O    -0.00961    0.43050    0.40114
 24 O     0.00001    0.00215    2.00529
 25 Ti   -0.00002   -0.01173   -3.12640
 26 Ti    0.00013   -0.00032    3.25790
 27 O    -2.38958    0.00155   -1.01975
 28 O     2.38936    0.00158   -1.01975
 29 O    -0.00064    0.00878    0.85194
 30 O    -0.00039    0.00453   -1.85322
 31 Ti    0.00207    0.00192    2.31130
 32 Ti   -0.00377   -0.02826   -0.86756
 33 O    -0.79142    0.03230    0.01919
 34 O     0.78806    0.02917    0.01236
 35 O    -0.01181    0.04119   -0.98870
 36 O    -0.00115   -0.01321    0.79378
 37 Ti   -0.00277    0.11028   -1.08193
 38 Ti    0.00161    0.01987   -1.29987
 39 O     0.00578   -0.00906    0.22279
 40 O     0.00716   -0.00732    0.22144
 41 O    -0.00082   -0.02616    1.04992
 42 O    -0.00376   -0.04938    1.44645
 43 Ti    0.01161   -0.58322   -1.47038
 44 Ti   -0.00867    0.20939   -3.19712
 45 O    -0.86307    1.47244    1.08805
 46 O     0.85325    1.47501    1.09121
 47 O     0.00171   -0.02635    0.98099
 48 O     0.00006   -0.00184    2.00664
 49 Ti   -0.00017    0.00363   -3.13305
 50 Ti    0.00014    0.00280    3.26104
 51 O    -2.38908   -0.00100   -1.01953
 52 O     2.38884   -0.00097   -1.01942
 53 O    -0.00119    0.01310    0.84827
 54 O    -0.00044   -0.00332   -1.85629
 55 Ti    0.00548    0.00058    2.31077
 56 Ti   -0.00424   -0.04501   -0.85548
 57 O    -0.79876    0.02306    0.03090
 58 O     0.79228    0.02030    0.01642
 59 O    -0.00875    0.04846   -1.01657
 60 O     0.00417    0.04305    0.67318
 61 Ti   -0.00996   -0.09020   -1.08484
 62 Ti   -0.00556    0.05904   -1.21110
 63 O    -0.01191   -0.02586    0.22757
 64 O     0.01832   -0.00876    0.21546
 65 O     0.01170   -0.03168    1.43350
 66 O     0.00012   -0.17968    1.33180
 67 Ti    0.01397    0.72032   -1.41304
 68 Ti    0.02218    1.30968   -1.61567
 69 O    -0.87961   -1.53038    0.94723
 70 O     0.87199   -1.55824    0.94190
 71 O     0.00352   -0.42155    0.32975
 72 N    -0.14629   -0.22663    0.76740
 73 N     0.30762    0.17411   -1.26663
 74 O    -0.17466   -0.09983    0.58851

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.281010    3.639324   26.044219    ( 0.0000,  0.0000,  0.0000)
  73 N      3.190747    4.295152   25.131719    ( 0.0000,  0.0000,  0.0000)
  74 O      3.201521    4.938875   24.097187    ( 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  02:05:16  -3.18   +inf  -615.622301    3      1      
iter:   2  02:08:00  -3.79  -3.99  -615.614780    2      1      
iter:   3  02:10:42  -4.09  -4.03  -615.623707    2      1      
iter:   4  02:13:25  -4.19  -4.06  -615.619241    3      1      
iter:   5  02:16:07  -4.74  -4.30  -615.619482    2      1      
iter:   6  02:18:50  -4.99  -4.43  -615.619740    2      1      
iter:   7  02:21:33  -5.25  -4.43  -615.620013    2      1      
iter:   8  02:24:16  -5.66  -4.75  -615.618307    2      1      
iter:   9  02:27:00  -5.89  -4.71  -615.620454    2      1      
iter:  10  02:29:43  -6.23  -4.84  -615.619609    2      1      
iter:  11  02:32:26  -6.46  -4.95  -615.619603    2      1      
iter:  12  02:35:09  -6.65  -5.01  -615.619629    2      1      
iter:  13  02:37:52  -7.01  -5.30  -615.619636    2      1      
iter:  14  02:40:35  -7.08  -5.33  -615.619721    2      1      
iter:  15  02:43:18  -7.23  -5.58  -615.619565    2      1      
iter:  16  02:46:02  -7.49  -5.61  -615.619687    2      1      

Converged after 16 iterations.

Dipole moment: (-48.301046, -51.040306, 1.647497) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.510155
Potential:     -812.327805
External:        +0.000000
XC:            -490.359008
Entropy (-ST):   -0.280846
Local:          +31.697394
--------------------------
Free energy:   -615.760110
Extrapolated:  -615.619687

Fermi level: -5.19479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.42429    0.20188
  0   295     -5.40889    0.19885
  0   296     -4.98388    0.02405
  0   297     -4.91905    0.01326

  1   294     -5.46565    0.41668
  1   295     -5.43151    0.40635
  1   296     -4.96087    0.03908
  1   297     -4.90360    0.02292



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00466
  1 Ti   -0.00011    0.00568   -3.13259
  2 Ti    0.00011   -0.00179    3.26177
  3 O    -2.39012   -0.00037   -1.02066
  4 O     2.38989   -0.00038   -1.02060
  5 O    -0.00005   -0.00276    0.82371
  6 O    -0.00039    0.00659   -1.85776
  7 Ti    0.00329    0.00344    2.29794
  8 Ti   -0.00208    0.07270   -0.82448
  9 O    -0.74808    0.00311   -0.01359
 10 O     0.74246    0.00990   -0.02476
 11 O    -0.01071    0.03101   -1.01349
 12 O    -0.00200   -0.06950    0.68237
 13 Ti   -0.00065   -0.00086   -1.07488
 14 Ti    0.00045   -0.06550   -1.20962
 15 O    -0.04179   -0.02537    0.24215
 16 O     0.04789   -0.01354    0.22976
 17 O     0.00990    0.04681    1.46080
 18 O     0.01144    0.13040    1.34351
 19 Ti    0.00104   -0.05118   -1.18307
 20 Ti    0.00001   -1.48463   -1.92567
 21 O    -0.27614    0.06260    0.27272
 22 O     0.27450    0.07011    0.25294
 23 O    -0.00955    0.43040    0.39827
 24 O     0.00001    0.00215    2.00518
 25 Ti   -0.00002   -0.01174   -3.12564
 26 Ti    0.00013   -0.00032    3.25795
 27 O    -2.38924    0.00154   -1.01979
 28 O     2.38902    0.00157   -1.01979
 29 O    -0.00064    0.00878    0.85089
 30 O    -0.00039    0.00453   -1.85399
 31 Ti    0.00207    0.00194    2.31227
 32 Ti   -0.00378   -0.02824   -0.86458
 33 O    -0.79121    0.03227    0.01884
 34 O     0.78785    0.02913    0.01201
 35 O    -0.01181    0.04118   -0.99017
 36 O    -0.00119   -0.01321    0.79101
 37 Ti   -0.00281    0.11048   -1.07906
 38 Ti    0.00163    0.01985   -1.29583
 39 O     0.00582   -0.00903    0.22211
 40 O     0.00714   -0.00733    0.22075
 41 O    -0.00048   -0.02605    1.04681
 42 O    -0.00386   -0.04922    1.44331
 43 Ti    0.01167   -0.58193   -1.46502
 44 Ti   -0.00812    0.20531   -3.18781
 45 O    -0.86566    1.47359    1.08456
 46 O     0.85435    1.47657    1.09008
 47 O     0.00258   -0.02609    0.97667
 48 O     0.00006   -0.00184    2.00652
 49 Ti   -0.00017    0.00364   -3.13228
 50 Ti    0.00014    0.00280    3.26109
 51 O    -2.38874   -0.00100   -1.01957
 52 O     2.38850   -0.00096   -1.01946
 53 O    -0.00119    0.01311    0.84730
 54 O    -0.00044   -0.00330   -1.85706
 55 Ti    0.00549    0.00057    2.31175
 56 Ti   -0.00426   -0.04504   -0.85275
 57 O    -0.79856    0.02309    0.03056
 58 O     0.79208    0.02033    0.01607
 59 O    -0.00875    0.04846   -1.01798
 60 O     0.00420    0.04297    0.67086
 61 Ti   -0.01005   -0.09044   -1.08188
 62 Ti   -0.00553    0.05879   -1.20707
 63 O    -0.01184   -0.02585    0.22689
 64 O     0.01827   -0.00872    0.21480
 65 O     0.01185   -0.03171    1.43122
 66 O     0.00001   -0.17956    1.32864
 67 Ti    0.01540    0.71875   -1.40820
 68 Ti    0.02165    1.30998   -1.61260
 69 O    -0.88217   -1.53175    0.94559
 70 O     0.87319   -1.55927    0.93970
 71 O     0.00336   -0.42184    0.32742
 72 N    -0.16879   -0.17482    0.71659
 73 N     0.37257    0.04206   -1.18538
 74 O    -0.21107   -0.02899    0.55890

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.285623    3.637667   26.045537    ( 0.0000,  0.0000,  0.0000)
  73 N      3.187052    4.296727   25.132959    ( 0.0000,  0.0000,  0.0000)
  74 O      3.204370    4.933601   24.096277    ( 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  02:59:48  -3.37   +inf  -615.603339    3      1      
iter:   2  03:02:31  -3.98  -3.61  -615.631049    2      1      
iter:   3  03:05:13  -4.25  -3.69  -615.607713    2      1      
iter:   4  03:07:56  -4.21  -3.86  -615.614313    3      1      
iter:   5  03:10:39  -4.87  -4.14  -615.616372    2      1      
iter:   6  03:13:22  -5.07  -4.30  -615.616123    2      1      
iter:   7  03:16:05  -5.28  -4.29  -615.616300    2      1      
iter:   8  03:18:48  -5.71  -4.51  -615.615328    2      1      
iter:   9  03:21:30  -6.07  -4.62  -615.615335    2      1      
iter:  10  03:24:13  -6.33  -4.75  -615.614869    2      1      
iter:  11  03:26:56  -6.58  -4.81  -615.615791    2      1      
iter:  12  03:29:40  -6.92  -4.93  -615.615407    2      1      
iter:  13  03:32:23  -7.02  -5.23  -615.615478    2      1      
iter:  14  03:35:06  -7.18  -5.31  -615.615418    2      1      
iter:  15  03:37:49  -7.45  -5.54  -615.615446    2      1      

Converged after 15 iterations.

Dipole moment: (-48.301846, -51.038480, 1.631475) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.330645
Potential:     -812.181650
External:        +0.000000
XC:            -490.321494
Entropy (-ST):   -0.281518
Local:          +31.697812
--------------------------
Free energy:   -615.756205
Extrapolated:  -615.615446

Fermi level: -5.20993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.43843    0.20169
  0   295     -5.42325    0.19869
  0   296     -5.00148    0.02458
  0   297     -4.93188    0.01297

  1   294     -5.48044    0.41659
  1   295     -5.44583    0.40607
  1   296     -4.97947    0.04033
  1   297     -4.91589    0.02231



Forces in eV/Ang:
  0 O    -0.00005    0.00200    2.00446
  1 Ti   -0.00011    0.00568   -3.13166
  2 Ti    0.00011   -0.00179    3.26181
  3 O    -2.38991   -0.00037   -1.02074
  4 O     2.38968   -0.00038   -1.02068
  5 O    -0.00005   -0.00278    0.82297
  6 O    -0.00039    0.00658   -1.85845
  7 Ti    0.00329    0.00344    2.29891
  8 Ti   -0.00209    0.07275   -0.82181
  9 O    -0.74783    0.00311   -0.01387
 10 O     0.74221    0.00990   -0.02504
 11 O    -0.01071    0.03098   -1.01477
 12 O    -0.00198   -0.06935    0.68018
 13 Ti   -0.00066   -0.00084   -1.07231
 14 Ti    0.00044   -0.06539   -1.20580
 15 O    -0.04154   -0.02539    0.24143
 16 O     0.04763   -0.01354    0.22904
 17 O     0.00996    0.04686    1.45848
 18 O     0.01145    0.13036    1.34038
 19 Ti    0.00104   -0.05045   -1.17948
 20 Ti    0.00065   -1.48497   -1.92283
 21 O    -0.27675    0.06244    0.27145
 22 O     0.27495    0.06989    0.25167
 23 O    -0.00948    0.43021    0.39459
 24 O     0.00001    0.00215    2.00496
 25 Ti   -0.00002   -0.01173   -3.12470
 26 Ti    0.00013   -0.00032    3.25800
 27 O    -2.38903    0.00154   -1.01987
 28 O     2.38882    0.00157   -1.01987
 29 O    -0.00064    0.00878    0.85008
 30 O    -0.00039    0.00453   -1.85468
 31 Ti    0.00208    0.00198    2.31327
 32 Ti   -0.00380   -0.02822   -0.86172
 33 O    -0.79097    0.03224    0.01855
 34 O     0.78761    0.02910    0.01173
 35 O    -0.01181    0.04117   -0.99146
 36 O    -0.00122   -0.01320    0.78847
 37 Ti   -0.00283    0.11050   -1.07644
 38 Ti    0.00163    0.01978   -1.29210
 39 O     0.00589   -0.00899    0.22142
 40 O     0.00708   -0.00731    0.22007
 41 O    -0.00023   -0.02599    1.04409
 42 O    -0.00392   -0.04904    1.44014
 43 Ti    0.01157   -0.58171   -1.46030
 44 Ti   -0.00791    0.20381   -3.18152
 45 O    -0.86765    1.47434    1.08113
 46 O     0.85539    1.47811    1.08871
 47 O     0.00344   -0.02553    0.97221
 48 O     0.00006   -0.00183    2.00631
 49 Ti   -0.00018    0.00363   -3.13134
 50 Ti    0.00014    0.00280    3.26114
 51 O    -2.38854   -0.00099   -1.01965
 52 O     2.38829   -0.00096   -1.01954
 53 O    -0.00118    0.01312    0.84656
 54 O    -0.00044   -0.00329   -1.85775
 55 Ti    0.00549    0.00053    2.31275
 56 Ti   -0.00427   -0.04508   -0.85010
 57 O    -0.79831    0.02312    0.03027
 58 O     0.79183    0.02036    0.01579
 59 O    -0.00875    0.04845   -1.01924
 60 O     0.00422    0.04284    0.66869
 61 Ti   -0.01011   -0.09058   -1.07930
 62 Ti   -0.00551    0.05869   -1.20332
 63 O    -0.01173   -0.02584    0.22620
 64 O     0.01816   -0.00869    0.21414
 65 O     0.01198   -0.03178    1.42899
 66 O    -0.00009   -0.17954    1.32556
 67 Ti    0.01668    0.71779   -1.40390
 68 Ti    0.02116    1.31100   -1.61000
 69 O    -0.88424   -1.53296    0.94407
 70 O     0.87399   -1.55990    0.93798
 71 O     0.00326   -0.42233    0.32468
 72 N    -0.19108   -0.01932    0.51453
 73 N     0.44321   -0.20286   -0.86974
 74 O    -0.21421    0.05213    0.47231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.290041    3.636679   26.046325    ( 0.0000,  0.0000,  0.0000)
  73 N      3.184137    4.297049   25.134851    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207022    4.928915   24.095315    ( 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  03:59:37  -3.54   +inf  -615.612548    3      1      
iter:   2  04:02:19  -4.15  -4.13  -615.606983    2      1      
iter:   3  04:05:02  -4.46  -4.16  -615.613474    2      1      
iter:   4  04:07:44  -4.52  -4.21  -615.610344    2      1      
iter:   5  04:10:27  -5.13  -4.45  -615.610382    2      1      
iter:   6  04:13:10  -5.32  -4.59  -615.610508    2      1      
iter:   7  04:15:53  -5.56  -4.59  -615.610874    2      1      
iter:   8  04:18:36  -5.94  -4.89  -615.610039    2      1      
iter:   9  04:21:19  -6.38  -4.95  -615.610987    2      1      
iter:  10  04:24:02  -6.59  -5.01  -615.610502    2      1      
iter:  11  04:26:45  -6.79  -5.09  -615.610555    2      1      
iter:  12  04:29:28  -6.92  -5.24  -615.610494    2      1      
iter:  13  04:32:11  -7.26  -5.39  -615.610484    2      1      
iter:  14  04:34:54  -7.51  -5.50  -615.610531    2      1      

Converged after 14 iterations.

Dipole moment: (-48.302462, -51.038015, 1.621528) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.309568
Potential:     -812.164622
External:        +0.000000
XC:            -490.312792
Entropy (-ST):   -0.281785
Local:          +31.698208
--------------------------
Free energy:   -615.751423
Extrapolated:  -615.610531

Fermi level: -5.21931

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.44717    0.20157
  0   295     -5.43209    0.19857
  0   296     -5.01316    0.02509
  0   297     -4.93898    0.01270

  1   294     -5.48960    0.41653
  1   295     -5.45467    0.40587
  1   296     -4.99195    0.04148
  1   297     -4.92255    0.02174



Forces in eV/Ang:
  0 O    -0.00005    0.00200    2.00441
  1 Ti   -0.00011    0.00567   -3.13093
  2 Ti    0.00011   -0.00179    3.26211
  3 O    -2.38944   -0.00037   -1.02061
  4 O     2.38922   -0.00038   -1.02056
  5 O    -0.00004   -0.00277    0.82208
  6 O    -0.00039    0.00658   -1.85911
  7 Ti    0.00329    0.00344    2.29932
  8 Ti   -0.00210    0.07278   -0.82021
  9 O    -0.74772    0.00311   -0.01426
 10 O     0.74209    0.00990   -0.02544
 11 O    -0.01071    0.03096   -1.01593
 12 O    -0.00196   -0.06928    0.67828
 13 Ti   -0.00065   -0.00087   -1.07051
 14 Ti    0.00042   -0.06530   -1.20291
 15 O    -0.04124   -0.02540    0.24071
 16 O     0.04732   -0.01354    0.22832
 17 O     0.01002    0.04691    1.45683
 18 O     0.01144    0.13030    1.33791
 19 Ti    0.00107   -0.05017   -1.17710
 20 Ti    0.00109   -1.48469   -1.92095
 21 O    -0.27724    0.06247    0.27029
 22 O     0.27532    0.06987    0.25052
 23 O    -0.00941    0.42999    0.39261
 24 O     0.00001    0.00215    2.00493
 25 Ti   -0.00002   -0.01171   -3.12393
 26 Ti    0.00013   -0.00032    3.25831
 27 O    -2.38856    0.00154   -1.01974
 28 O     2.38835    0.00157   -1.01974
 29 O    -0.00064    0.00877    0.84915
 30 O    -0.00039    0.00453   -1.85535
 31 Ti    0.00208    0.00204    2.31369
 32 Ti   -0.00381   -0.02821   -0.86000
 33 O    -0.79086    0.03223    0.01814
 34 O     0.78749    0.02908    0.01131
 35 O    -0.01182    0.04115   -0.99267
 36 O    -0.00125   -0.01319    0.78634
 37 Ti   -0.00283    0.11057   -1.07447
 38 Ti    0.00162    0.01970   -1.28930
 39 O     0.00606   -0.00898    0.22077
 40 O     0.00691   -0.00731    0.21944
 41 O     0.00000   -0.02594    1.04216
 42 O    -0.00400   -0.04899    1.43763
 43 Ti    0.01170   -0.58086   -1.45691
 44 Ti   -0.00824    0.20251   -3.17410
 45 O    -0.86945    1.47485    1.07794
 46 O     0.85623    1.47904    1.08735
 47 O     0.00429   -0.02525    0.96857
 48 O     0.00006   -0.00182    2.00627
 49 Ti   -0.00018    0.00363   -3.13056
 50 Ti    0.00014    0.00280    3.26144
 51 O    -2.38807   -0.00099   -1.01952
 52 O     2.38783   -0.00096   -1.01941
 53 O    -0.00118    0.01312    0.84567
 54 O    -0.00044   -0.00329   -1.85841
 55 Ti    0.00550    0.00048    2.31317
 56 Ti   -0.00428   -0.04510   -0.84851
 57 O    -0.79820    0.02314    0.02986
 58 O     0.79172    0.02038    0.01537
 59 O    -0.00875    0.04845   -1.02039
 60 O     0.00424    0.04282    0.66681
 61 Ti   -0.01015   -0.09069   -1.07733
 62 Ti   -0.00550    0.05862   -1.20049
 63 O    -0.01154   -0.02581    0.22554
 64 O     0.01798   -0.00865    0.21351
 65 O     0.01209   -0.03184    1.42727
 66 O    -0.00018   -0.17944    1.32310
 67 Ti    0.01783    0.71662   -1.40034
 68 Ti    0.02083    1.31083   -1.60750
 69 O    -0.88656   -1.53392    0.94255
 70 O     0.87530   -1.56061    0.93669
 71 O     0.00323   -0.42241    0.32291
 72 N    -0.21859   -0.00463    0.52413
 73 N     0.49326   -0.24799   -0.81551
 74 O    -0.21622    0.08308    0.47217

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.294049    3.635773   26.047823    ( 0.0000,  0.0000,  0.0000)
  73 N      3.182382    4.296830   25.135896    ( 0.0000,  0.0000,  0.0000)
  74 O      3.209301    4.924877   24.094919    ( 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  04:54:12  -3.74   +inf  -615.603555    3      1      
iter:   2  04:56:55  -4.40  -3.93  -615.611261    2      1      
iter:   3  04:59:37  -4.59  -4.05  -615.599751    2      1      
iter:   4  05:02:20  -4.64  -3.99  -615.607546    2      1      
iter:   5  05:05:03  -5.34  -4.37  -615.607250    2      1      
iter:   6  05:07:46  -5.48  -4.56  -615.607848    2      1      
iter:   7  05:10:29  -5.65  -4.54  -615.608034    2      1      
iter:   8  05:13:12  -6.15  -4.76  -615.607950    2      1      
iter:   9  05:15:55  -6.42  -4.88  -615.607183    2      1      
iter:  10  05:18:38  -6.84  -4.89  -615.608225    2      1      
iter:  11  05:21:21  -6.99  -5.00  -615.607513    2      1      
iter:  12  05:24:04  -7.24  -5.21  -615.607640    2      1      
iter:  13  05:26:47  -7.37  -5.40  -615.607500    2      1      
iter:  14  05:29:30  -7.77  -5.51  -615.607537    2      1      

Converged after 14 iterations.

Dipole moment: (-48.302909, -51.037286, 1.612087) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.207665
Potential:     -812.082280
External:        +0.000000
XC:            -490.290121
Entropy (-ST):   -0.282026
Local:          +31.698212
--------------------------
Free energy:   -615.748550
Extrapolated:  -615.607537

Fermi level: -5.22829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.45566    0.20148
  0   295     -5.44063    0.19848
  0   296     -5.02367    0.02543
  0   297     -4.94651    0.01253

  1   294     -5.49831    0.41646
  1   295     -5.46321    0.40572
  1   296     -5.00312    0.04231
  1   297     -4.92970    0.02136



Forces in eV/Ang:
  0 O    -0.00005    0.00199    2.00418
  1 Ti   -0.00011    0.00567   -3.13072
  2 Ti    0.00011   -0.00178    3.26192
  3 O    -2.38925   -0.00037   -1.02075
  4 O     2.38903   -0.00038   -1.02069
  5 O    -0.00004   -0.00278    0.82146
  6 O    -0.00039    0.00657   -1.85950
  7 Ti    0.00330    0.00343    2.29954
  8 Ti   -0.00211    0.07281   -0.81891
  9 O    -0.74760    0.00311   -0.01455
 10 O     0.74198    0.00990   -0.02572
 11 O    -0.01071    0.03094   -1.01677
 12 O    -0.00195   -0.06917    0.67695
 13 Ti   -0.00066   -0.00085   -1.06892
 14 Ti    0.00042   -0.06520   -1.20045
 15 O    -0.04102   -0.02541    0.24027
 16 O     0.04711   -0.01355    0.22788
 17 O     0.01005    0.04698    1.45532
 18 O     0.01145    0.13025    1.33584
 19 Ti    0.00109   -0.04989   -1.17474
 20 Ti    0.00147   -1.48473   -1.91895
 21 O    -0.27764    0.06237    0.26947
 22 O     0.27562    0.06973    0.24972
 23 O    -0.00938    0.42978    0.39072
 24 O     0.00001    0.00215    2.00468
 25 Ti   -0.00002   -0.01170   -3.12371
 26 Ti    0.00013   -0.00032    3.25813
 27 O    -2.38837    0.00154   -1.01988
 28 O     2.38816    0.00157   -1.01988
 29 O    -0.00064    0.00877    0.84851
 30 O    -0.00039    0.00453   -1.85574
 31 Ti    0.00209    0.00207    2.31394
 32 Ti   -0.00382   -0.02820   -0.85860
 33 O    -0.79074    0.03221    0.01787
 34 O     0.78738    0.02906    0.01104
 35 O    -0.01182    0.04115   -0.99352
 36 O    -0.00127   -0.01318    0.78483
 37 Ti   -0.00285    0.11051   -1.07287
 38 Ti    0.00163    0.01966   -1.28686
 39 O     0.00617   -0.00895    0.22038
 40 O     0.00681   -0.00729    0.21904
 41 O     0.00017   -0.02588    1.04069
 42 O    -0.00401   -0.04888    1.43557
 43 Ti    0.01166   -0.58020   -1.45364
 44 Ti   -0.00777    0.20149   -3.16609
 45 O    -0.87074    1.47517    1.07577
 46 O     0.85691    1.47987    1.08652
 47 O     0.00487   -0.02493    0.96585
 48 O     0.00006   -0.00182    2.00604
 49 Ti   -0.00018    0.00362   -3.13035
 50 Ti    0.00014    0.00279    3.26126
 51 O    -2.38788   -0.00099   -1.01966
 52 O     2.38764   -0.00096   -1.01955
 53 O    -0.00118    0.01313    0.84506
 54 O    -0.00044   -0.00328   -1.85879
 55 Ti    0.00550    0.00045    2.31342
 56 Ti   -0.00429   -0.04513   -0.84722
 57 O    -0.79809    0.02315    0.02959
 58 O     0.79161    0.02040    0.01510
 59 O    -0.00875    0.04845   -1.02123
 60 O     0.00426    0.04274    0.66550
 61 Ti   -0.01019   -0.09069   -1.07578
 62 Ti   -0.00549    0.05852   -1.19808
 63 O    -0.01140   -0.02581    0.22515
 64 O     0.01785   -0.00864    0.21312
 65 O     0.01217   -0.03194    1.42585
 66 O    -0.00024   -0.17939    1.32110
 67 Ti    0.01858    0.71568   -1.39721
 68 Ti    0.02055    1.31130   -1.60556
 69 O    -0.88806   -1.53457    0.94176
 70 O     0.87607   -1.56101    0.93601
 71 O     0.00318   -0.42260    0.32143
 72 N    -0.26344    0.07007    0.43911
 73 N     0.52906   -0.35524   -0.66136
 74 O    -0.21952    0.11523    0.42944

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.297242    3.635390   26.049486    ( 0.0000,  0.0000,  0.0000)
  73 N      3.181780    4.295568   25.136539    ( 0.0000,  0.0000,  0.0000)
  74 O      3.211006    4.921587   24.094928    ( 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  05:57:39  -4.03   +inf  -615.608686    3      1      
iter:   2  06:00:24  -4.75  -4.13  -615.602878    2      1      
iter:   3  06:03:07  -5.03  -4.19  -615.609802    2      1      
iter:   4  06:05:50  -4.95  -4.24  -615.606125    2      1      
iter:   5  06:08:32  -5.70  -4.56  -615.606270    2      1      
iter:   6  06:11:15  -5.80  -4.76  -615.606546    2      1      
iter:   7  06:13:58  -5.90  -4.73  -615.606570    2      1      
iter:   8  06:16:41  -6.50  -5.01  -615.606160    2      1      
iter:   9  06:19:24  -6.93  -5.08  -615.606817    2      1      
iter:  10  06:22:07  -7.08  -5.12  -615.606140    2      1      
iter:  11  06:24:50  -7.31  -5.19  -615.606408    2      1      
iter:  12  06:27:33  -7.55  -5.41  -615.606392    2      1      

Converged after 12 iterations.

Dipole moment: (-48.303123, -51.037048, 1.607313) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.157961
Potential:     -812.040987
External:        +0.000000
XC:            -490.280509
Entropy (-ST):   -0.281907
Local:          +31.698097
--------------------------
Free energy:   -615.747346
Extrapolated:  -615.606392

Fermi level: -5.23268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.45975    0.20143
  0   295     -5.44479    0.19843
  0   296     -5.02856    0.02554
  0   297     -4.95038    0.01247

  1   294     -5.50277    0.41648
  1   295     -5.46737    0.40564
  1   296     -5.00840    0.04265
  1   297     -4.93331    0.02120



Forces in eV/Ang:
  0 O    -0.00005    0.00200    2.00448
  1 Ti   -0.00011    0.00567   -3.12989
  2 Ti    0.00011   -0.00177    3.26222
  3 O    -2.38913   -0.00037   -1.02048
  4 O     2.38891   -0.00038   -1.02043
  5 O    -0.00004   -0.00278    0.82141
  6 O    -0.00039    0.00658   -1.85973
  7 Ti    0.00330    0.00343    2.30019
  8 Ti   -0.00211    0.07283   -0.81780
  9 O    -0.74753    0.00311   -0.01453
 10 O     0.74191    0.00990   -0.02571
 11 O    -0.01071    0.03094   -1.01726
 12 O    -0.00194   -0.06907    0.67624
 13 Ti   -0.00066   -0.00081   -1.06784
 14 Ti    0.00041   -0.06525   -1.19894
 15 O    -0.04090   -0.02542    0.24002
 16 O     0.04699   -0.01355    0.22763
 17 O     0.01008    0.04704    1.45448
 18 O     0.01144    0.13019    1.33493
 19 Ti    0.00110   -0.04951   -1.17300
 20 Ti    0.00166   -1.48469   -1.91753
 21 O    -0.27784    0.06231    0.26928
 22 O     0.27576    0.06964    0.24955
 23 O    -0.00934    0.42962    0.39056
 24 O     0.00000    0.00214    2.00498
 25 Ti   -0.00002   -0.01168   -3.12287
 26 Ti    0.00013   -0.00032    3.25845
 27 O    -2.38825    0.00154   -1.01961
 28 O     2.38804    0.00157   -1.01961
 29 O    -0.00063    0.00877    0.84847
 30 O    -0.00039    0.00453   -1.85598
 31 Ti    0.00209    0.00210    2.31458
 32 Ti   -0.00382   -0.02820   -0.85747
 33 O    -0.79068    0.03223    0.01788
 34 O     0.78732    0.02908    0.01105
 35 O    -0.01182    0.04115   -0.99402
 36 O    -0.00128   -0.01317    0.78408
 37 Ti   -0.00285    0.11039   -1.07187
 38 Ti    0.00163    0.01956   -1.28557
 39 O     0.00629   -0.00895    0.22012
 40 O     0.00668   -0.00730    0.21878
 41 O     0.00026   -0.02586    1.04023
 42 O    -0.00402   -0.04886    1.43443
 43 Ti    0.01170   -0.58049   -1.45165
 44 Ti   -0.00763    0.20063   -3.16164
 45 O    -0.87133    1.47526    1.07467
 46 O     0.85713    1.48017    1.08620
 47 O     0.00531   -0.02477    0.96498
 48 O     0.00006   -0.00182    2.00633
 49 Ti   -0.00018    0.00360   -3.12950
 50 Ti    0.00014    0.00278    3.26156
 51 O    -2.38776   -0.00099   -1.01939
 52 O     2.38752   -0.00096   -1.01928
 53 O    -0.00118    0.01312    0.84501
 54 O    -0.00044   -0.00329   -1.85903
 55 Ti    0.00550    0.00042    2.31404
 56 Ti   -0.00430   -0.04513   -0.84612
 57 O    -0.79803    0.02314    0.02959
 58 O     0.79154    0.02039    0.01510
 59 O    -0.00875    0.04844   -1.02170
 60 O     0.00427    0.04266    0.66479
 61 Ti   -0.01020   -0.09065   -1.07488
 62 Ti   -0.00548    0.05864   -1.19668
 63 O    -0.01126   -0.02580    0.22487
 64 O     0.01772   -0.00862    0.21285
 65 O     0.01221   -0.03195    1.42505
 66 O    -0.00026   -0.17930    1.32015
 67 Ti    0.01896    0.71558   -1.39518
 68 Ti    0.02046    1.31180   -1.60412
 69 O    -0.88889   -1.53478    0.94174
 70 O     0.87656   -1.56132    0.93636
 71 O     0.00321   -0.42269    0.32129
 72 N    -0.29948    0.10473    0.39541
 73 N     0.55227   -0.40215   -0.57896
 74 O    -0.22607    0.12974    0.40072

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.299107    3.635641   26.051948    ( 0.0000,  0.0000,  0.0000)
  73 N      3.183308    4.292701   25.135646    ( 0.0000,  0.0000,  0.0000)
  74 O      3.211646    4.919195   24.095960    ( 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  06:52:37  -4.01   +inf  -615.612750    3      1      
iter:   2  06:55:20  -4.70  -4.10  -615.605574    2      1      
iter:   3  06:58:03  -4.93  -4.10  -615.614482    2      1      
iter:   4  07:00:45  -4.82  -4.14  -615.609594    2      1      
iter:   5  07:03:28  -5.65  -4.66  -615.609018    2      1      
iter:   6  07:06:11  -5.76  -4.70  -615.609033    2      1      
iter:   7  07:08:54  -5.80  -4.76  -615.609186    2      1      
iter:   8  07:11:36  -6.47  -4.98  -615.609173    2      1      
iter:   9  07:14:20  -6.86  -5.11  -615.608989    2      1      
iter:  10  07:17:03  -7.11  -5.13  -615.609730    2      1      
iter:  11  07:19:45  -7.25  -5.13  -615.609307    2      1      
iter:  12  07:22:29  -7.60  -5.34  -615.609301    2      1      

Converged after 12 iterations.

Dipole moment: (-48.302896, -51.036901, 1.608348) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.123025
Potential:     -812.009021
External:        +0.000000
XC:            -490.280836
Entropy (-ST):   -0.281706
Local:          +31.698384
--------------------------
Free energy:   -615.750154
Extrapolated:  -615.609301

Fermi level: -5.23178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.45915    0.20148
  0   295     -5.44413    0.19848
  0   296     -5.02620    0.02521
  0   297     -4.95133    0.01268

  1   294     -5.50185    0.41647
  1   295     -5.46671    0.40572
  1   296     -5.00600    0.04208
  1   297     -4.93413    0.02156



Forces in eV/Ang:
  0 O    -0.00005    0.00200    2.00419
  1 Ti   -0.00011    0.00567   -3.13078
  2 Ti    0.00011   -0.00178    3.26155
  3 O    -2.38921   -0.00037   -1.02072
  4 O     2.38898   -0.00038   -1.02067
  5 O    -0.00004   -0.00278    0.82150
  6 O    -0.00039    0.00658   -1.85943
  7 Ti    0.00330    0.00343    2.29964
  8 Ti   -0.00211    0.07282   -0.81873
  9 O    -0.74761    0.00311   -0.01456
 10 O     0.74199    0.00990   -0.02574
 11 O    -0.01071    0.03095   -1.01687
 12 O    -0.00194   -0.06907    0.67697
 13 Ti   -0.00066   -0.00074   -1.06842
 14 Ti    0.00041   -0.06525   -1.19971
 15 O    -0.04105   -0.02544    0.24033
 16 O     0.04713   -0.01358    0.22794
 17 O     0.01007    0.04705    1.45476
 18 O     0.01145    0.13021    1.33555
 19 Ti    0.00109   -0.04926   -1.17308
 20 Ti    0.00155   -1.48460   -1.91714
 21 O    -0.27779    0.06214    0.27010
 22 O     0.27572    0.06947    0.25038
 23 O    -0.00940    0.42971    0.39161
 24 O     0.00001    0.00214    2.00469
 25 Ti   -0.00002   -0.01168   -3.12377
 26 Ti    0.00013   -0.00032    3.25776
 27 O    -2.38833    0.00154   -1.01985
 28 O     2.38812    0.00157   -1.01986
 29 O    -0.00063    0.00878    0.84858
 30 O    -0.00039    0.00453   -1.85568
 31 Ti    0.00209    0.00208    2.31404
 32 Ti   -0.00382   -0.02821   -0.85848
 33 O    -0.79076    0.03223    0.01787
 34 O     0.78739    0.02908    0.01103
 35 O    -0.01182    0.04116   -0.99359
 36 O    -0.00128   -0.01315    0.78500
 37 Ti   -0.00285    0.11015   -1.07261
 38 Ti    0.00164    0.01951   -1.28631
 39 O     0.00623   -0.00890    0.22042
 40 O     0.00675   -0.00726    0.21907
 41 O     0.00020   -0.02585    1.04150
 42 O    -0.00396   -0.04881    1.43508
 43 Ti    0.01163   -0.58096   -1.45195
 44 Ti   -0.00730    0.20006   -3.16532
 45 O    -0.87055    1.47445    1.07621
 46 O     0.85649    1.47915    1.08738
 47 O     0.00504   -0.02464    0.96699
 48 O     0.00006   -0.00182    2.00605
 49 Ti   -0.00018    0.00360   -3.13040
 50 Ti    0.00014    0.00279    3.26088
 51 O    -2.38784   -0.00099   -1.01963
 52 O     2.38760   -0.00096   -1.01952
 53 O    -0.00118    0.01313    0.84510
 54 O    -0.00044   -0.00329   -1.85873
 55 Ti    0.00550    0.00044    2.31350
 56 Ti   -0.00430   -0.04512   -0.84705
 57 O    -0.79810    0.02314    0.02958
 58 O     0.79162    0.02039    0.01508
 59 O    -0.00875    0.04843   -1.02130
 60 O     0.00426    0.04262    0.66552
 61 Ti   -0.01020   -0.09048   -1.07573
 62 Ti   -0.00548    0.05871   -1.19756
 63 O    -0.01131   -0.02583    0.22516
 64 O     0.01777   -0.00864    0.21312
 65 O     0.01219   -0.03194    1.42556
 66 O    -0.00022   -0.17943    1.32079
 67 Ti    0.01858    0.71580   -1.39575
 68 Ti    0.02055    1.31255   -1.60452
 69 O    -0.88799   -1.53389    0.94383
 70 O     0.87596   -1.56062    0.93872
 71 O     0.00319   -0.42275    0.32238
 72 N    -0.31581    0.16132    0.28545
 73 N     0.55572   -0.47410   -0.42496
 74 O    -0.22385    0.15287    0.33259

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.299807    3.636625   26.054685    ( 0.0000,  0.0000,  0.0000)
  73 N      3.186598    4.288146   25.134111    ( 0.0000,  0.0000,  0.0000)
  74 O      3.211496    4.917536   24.097633    ( 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  07:44:59  -3.67   +inf  -615.629455    2      1      
iter:   2  07:47:41  -4.23  -3.79  -615.601884    2      1      
iter:   3  07:50:24  -4.61  -3.76  -615.616701    2      1      
iter:   4  07:53:06  -4.60  -4.27  -615.613631    2      1      
iter:   5  07:55:49  -5.21  -4.35  -615.617468    2      1      
iter:   6  07:58:32  -5.43  -4.41  -615.616306    2      1      
iter:   7  08:01:14  -5.55  -4.55  -615.613689    2      1      
iter:   8  08:03:57  -5.98  -4.61  -615.615008    2      1      
iter:   9  08:06:40  -6.36  -4.84  -615.615060    2      1      
iter:  10  08:09:22  -6.52  -4.91  -615.615381    2      1      
iter:  11  08:12:05  -6.67  -5.09  -615.615088    2      1      
iter:  12  08:14:48  -7.11  -5.24  -615.615061    2      1      
iter:  13  08:17:31  -7.25  -5.35  -615.615171    2      1      
iter:  14  08:20:15  -7.48  -5.50  -615.615077    2      1      

Converged after 14 iterations.

Dipole moment: (-48.302290, -51.037529, 1.616920) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.196560
Potential:     -812.061705
External:        +0.000000
XC:            -490.305619
Entropy (-ST):   -0.281294
Local:          +31.696335
--------------------------
Free energy:   -615.755724
Extrapolated:  -615.615077

Fermi level: -5.22360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.45153    0.20159
  0   295     -5.43643    0.19858
  0   296     -5.01502    0.02455
  0   297     -4.94660    0.01310

  1   294     -5.49385    0.41652
  1   295     -5.45901    0.40589
  1   296     -4.99448    0.04083
  1   297     -4.92940    0.02227



Forces in eV/Ang:
  0 O    -0.00005    0.00200    2.00440
  1 Ti   -0.00011    0.00568   -3.13138
  2 Ti    0.00011   -0.00178    3.26175
  3 O    -2.38934   -0.00037   -1.02058
  4 O     2.38911   -0.00038   -1.02053
  5 O    -0.00004   -0.00277    0.82216
  6 O    -0.00039    0.00659   -1.85895
  7 Ti    0.00330    0.00344    2.29909
  8 Ti   -0.00210    0.07273   -0.82079
  9 O    -0.74776    0.00311   -0.01425
 10 O     0.74214    0.00990   -0.02542
 11 O    -0.01071    0.03096   -1.01583
 12 O    -0.00196   -0.06925    0.67870
 13 Ti   -0.00066   -0.00068   -1.07047
 14 Ti    0.00043   -0.06542   -1.20264
 15 O    -0.04115   -0.02547    0.24088
 16 O     0.04723   -0.01362    0.22850
 17 O     0.01003    0.04706    1.45666
 18 O     0.01145    0.13018    1.33806
 19 Ti    0.00111   -0.04988   -1.17631
 20 Ti    0.00109   -1.48392   -1.91961
 21 O    -0.27745    0.06194    0.27060
 22 O     0.27546    0.06931    0.25091
 23 O    -0.00947    0.42968    0.39364
 24 O     0.00001    0.00215    2.00490
 25 Ti   -0.00002   -0.01167   -3.12440
 26 Ti    0.00013   -0.00032    3.25796
 27 O    -2.38846    0.00154   -1.01971
 28 O     2.38824    0.00157   -1.01971
 29 O    -0.00063    0.00878    0.84931
 30 O    -0.00039    0.00453   -1.85520
 31 Ti    0.00208    0.00202    2.31341
 32 Ti   -0.00381   -0.02821   -0.86078
 33 O    -0.79090    0.03225    0.01815
 34 O     0.78754    0.02910    0.01131
 35 O    -0.01182    0.04116   -0.99256
 36 O    -0.00126   -0.01314    0.78711
 37 Ti   -0.00284    0.10999   -1.07463
 38 Ti    0.00163    0.01966   -1.28912
 39 O     0.00631   -0.00893    0.22096
 40 O     0.00667   -0.00727    0.21960
 41 O     0.00001   -0.02583    1.04460
 42 O    -0.00388   -0.04876    1.43771
 43 Ti    0.01179   -0.58160   -1.45642
 44 Ti   -0.00757    0.19976   -3.17521
 45 O    -0.86911    1.47341    1.07799
 46 O     0.85548    1.47763    1.08797
 47 O     0.00478   -0.02454    0.97036
 48 O     0.00006   -0.00183    2.00626
 49 Ti   -0.00018    0.00359   -3.13103
 50 Ti    0.00014    0.00279    3.26108
 51 O    -2.38796   -0.00100   -1.01949
 52 O     2.38772   -0.00096   -1.01938
 53 O    -0.00118    0.01312    0.84576
 54 O    -0.00044   -0.00329   -1.85826
 55 Ti    0.00550    0.00050    2.31289
 56 Ti   -0.00429   -0.04505   -0.84908
 57 O    -0.79825    0.02311    0.02986
 58 O     0.79176    0.02036    0.01537
 59 O    -0.00875    0.04844   -1.02027
 60 O     0.00424    0.04276    0.66726
 61 Ti   -0.01015   -0.09034   -1.07767
 62 Ti   -0.00550    0.05878   -1.20042
 63 O    -0.01127   -0.02580    0.22577
 64 O     0.01772   -0.00862    0.21371
 65 O     0.01210   -0.03201    1.42767
 66 O    -0.00015   -0.17957    1.32352
 67 Ti    0.01764    0.71706   -1.40006
 68 Ti    0.02101    1.31213   -1.60713
 69 O    -0.88648   -1.53242    0.94581
 70 O     0.87544   -1.56019    0.94148
 71 O     0.00334   -0.42264    0.32432
 72 N    -0.31322    0.15960    0.24466
 73 N     0.53999   -0.47121   -0.33170
 74 O    -0.22126    0.17264    0.27305

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.300304    3.637462   26.057731    ( 0.0000,  0.0000,  0.0000)
  73 N      3.190051    4.283691   25.132508    ( 0.0000,  0.0000,  0.0000)
  74 O      3.211313    4.915850   24.099327    ( 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  08:45:10  -3.65   +inf  -615.630071    2      1      
iter:   2  08:47:52  -4.24  -3.89  -615.611227    2      1      
iter:   3  08:50:35  -4.59  -3.86  -615.622623    2      1      
iter:   4  08:53:18  -4.54  -4.26  -615.620218    2      1      
iter:   5  08:56:01  -5.24  -4.50  -615.621559    2      1      
iter:   6  08:58:44  -5.37  -4.55  -615.620692    2      1      
iter:   7  09:01:27  -5.44  -4.59  -615.619972    2      1      
iter:   8  09:04:10  -5.95  -4.77  -615.620650    2      1      
iter:   9  09:06:53  -6.32  -4.87  -615.620758    2      1      
iter:  10  09:09:36  -6.54  -4.92  -615.620659    2      1      
iter:  11  09:12:19  -6.83  -5.24  -615.620533    2      1      
iter:  12  09:15:03  -7.08  -5.26  -615.620749    2      1      
iter:  13  09:17:47  -7.26  -5.33  -615.620393    2      1      
iter:  14  09:20:30  -7.44  -5.43  -615.620530    2      1      

Converged after 14 iterations.

Dipole moment: (-48.301584, -51.037952, 1.623513) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.222716
Potential:     -812.078897
External:        +0.000000
XC:            -490.319435
Entropy (-ST):   -0.280902
Local:          +31.695537
--------------------------
Free energy:   -615.760981
Extrapolated:  -615.620530

Fermi level: -5.21734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.44583    0.20169
  0   295     -5.43061    0.19868
  0   296     -5.00586    0.02392
  0   297     -4.94361    0.01351

  1   294     -5.48774    0.41656
  1   295     -5.45320    0.40605
  1   296     -4.98500    0.03964
  1   297     -4.92642    0.02298



Forces in eV/Ang:
  0 O    -0.00005    0.00200    2.00455
  1 Ti   -0.00011    0.00569   -3.13178
  2 Ti    0.00011   -0.00178    3.26171
  3 O    -2.38961   -0.00037   -1.02051
  4 O     2.38938   -0.00038   -1.02045
  5 O    -0.00004   -0.00277    0.82292
  6 O    -0.00039    0.00659   -1.85844
  7 Ti    0.00329    0.00344    2.29850
  8 Ti   -0.00210    0.07270   -0.82250
  9 O    -0.74790    0.00311   -0.01395
 10 O     0.74228    0.00990   -0.02513
 11 O    -0.01071    0.03098   -1.01483
 12 O    -0.00198   -0.06933    0.68035
 13 Ti   -0.00065   -0.00059   -1.07237
 14 Ti    0.00043   -0.06548   -1.20534
 15 O    -0.04139   -0.02548    0.24137
 16 O     0.04748   -0.01364    0.22899
 17 O     0.00999    0.04707    1.45803
 18 O     0.01144    0.13026    1.33997
 19 Ti    0.00110   -0.05000   -1.17874
 20 Ti    0.00066   -1.48364   -1.92174
 21 O    -0.27708    0.06178    0.27122
 22 O     0.27519    0.06918    0.25152
 23 O    -0.00954    0.42970    0.39503
 24 O     0.00001    0.00215    2.00504
 25 Ti   -0.00002   -0.01167   -3.12482
 26 Ti    0.00013   -0.00032    3.25790
 27 O    -2.38873    0.00154   -1.01964
 28 O     2.38851    0.00157   -1.01964
 29 O    -0.00064    0.00878    0.85012
 30 O    -0.00039    0.00453   -1.85468
 31 Ti    0.00208    0.00198    2.31281
 32 Ti   -0.00380   -0.02822   -0.86266
 33 O    -0.79104    0.03227    0.01845
 34 O     0.78768    0.02912    0.01162
 35 O    -0.01182    0.04117   -0.99152
 36 O    -0.00124   -0.01313    0.78909
 37 Ti   -0.00283    0.10970   -1.07674
 38 Ti    0.00163    0.01970   -1.29170
 39 O     0.00624   -0.00891    0.22141
 40 O     0.00673   -0.00723    0.22005
 41 O    -0.00017   -0.02582    1.04685
 42 O    -0.00383   -0.04879    1.43966
 43 Ti    0.01187   -0.58220   -1.46003
 44 Ti   -0.00796    0.20025   -3.18428
 45 O    -0.86739    1.47237    1.07975
 46 O     0.85433    1.47606    1.08853
 47 O     0.00450   -0.02451    0.97307
 48 O     0.00006   -0.00183    2.00641
 49 Ti   -0.00018    0.00358   -3.13146
 50 Ti    0.00014    0.00279    3.26104
 51 O    -2.38823   -0.00100   -1.01942
 52 O     2.38799   -0.00096   -1.01931
 53 O    -0.00118    0.01312    0.84651
 54 O    -0.00044   -0.00330   -1.85774
 55 Ti    0.00549    0.00053    2.31230
 56 Ti   -0.00428   -0.04503   -0.85078
 57 O    -0.79838    0.02309    0.03017
 58 O     0.79190    0.02034    0.01568
 59 O    -0.00875    0.04844   -1.01927
 60 O     0.00423    0.04279    0.66890
 61 Ti   -0.01011   -0.09012   -1.07982
 62 Ti   -0.00552    0.05886   -1.20316
 63 O    -0.01135   -0.02584    0.22624
 64 O     0.01780   -0.00867    0.21416
 65 O     0.01202   -0.03205    1.42921
 66 O    -0.00008   -0.17973    1.32548
 67 Ti    0.01667    0.71778   -1.40354
 68 Ti    0.02144    1.31244   -1.60948
 69 O    -0.88474   -1.53103    0.94785
 70 O     0.87472   -1.55962    0.94422
 71 O     0.00343   -0.42252    0.32553
 72 N    -0.31736    0.18981    0.14931
 73 N     0.52156   -0.49674   -0.19056
 74 O    -0.21823    0.19672    0.20072

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.299275    3.638762   26.061506    ( 0.0000,  0.0000,  0.0000)
  73 N      3.195432    4.277801   25.130392    ( 0.0000,  0.0000,  0.0000)
  74 O      3.210328    4.914927   24.101635    ( 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  09:42:37  -3.32   +inf  -615.638464    2      1      
iter:   2  09:45:21  -3.91  -3.87  -615.618722    2      1      
iter:   3  09:48:03  -4.25  -3.84  -615.630504    2      1      
iter:   4  09:50:46  -4.31  -4.20  -615.628007    2      1      
iter:   5  09:53:29  -4.82  -4.37  -615.629640    2      1      
iter:   6  09:56:12  -5.06  -4.42  -615.628622    2      1      
iter:   7  09:58:55  -5.20  -4.45  -615.627521    2      1      
iter:   8  10:01:39  -5.67  -4.64  -615.628553    2      1      
iter:   9  10:04:22  -6.00  -4.74  -615.628606    2      1      
iter:  10  10:07:05  -6.22  -4.81  -615.628683    2      1      
iter:  11  10:09:48  -6.57  -5.07  -615.628029    2      1      
iter:  12  10:12:31  -6.69  -5.07  -615.628374    2      1      
iter:  13  10:15:14  -6.92  -5.21  -615.628281    2      1      
iter:  14  10:17:58  -7.13  -5.25  -615.628305    2      1      
iter:  15  10:20:41  -7.24  -5.44  -615.628345    2      1      
iter:  16  10:23:23  -7.31  -5.56  -615.628480    2      1      
iter:  17  10:26:07  -7.65  -5.68  -615.628334    2      1      

Converged after 17 iterations.

Dipole moment: (-48.300484, -51.038777, 1.633574) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.262346
Potential:     -812.108445
External:        +0.000000
XC:            -490.336790
Entropy (-ST):   -0.280365
Local:          +31.694738
--------------------------
Free energy:   -615.768516
Extrapolated:  -615.628334

Fermi level: -5.20787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.43718    0.20185
  0   295     -5.42175    0.19880
  0   296     -4.99241    0.02309
  0   297     -4.93850    0.01408

  1   294     -5.47846    0.41661
  1   295     -5.44438    0.40628
  1   296     -4.97089    0.03800
  1   297     -4.92153    0.02400



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00478
  1 Ti   -0.00011    0.00569   -3.13263
  2 Ti    0.00011   -0.00178    3.26141
  3 O    -2.38990   -0.00037   -1.02053
  4 O     2.38968   -0.00038   -1.02047
  5 O    -0.00005   -0.00277    0.82370
  6 O    -0.00039    0.00661   -1.85772
  7 Ti    0.00329    0.00344    2.29766
  8 Ti   -0.00209    0.07267   -0.82496
  9 O    -0.74811    0.00310   -0.01366
 10 O     0.74248    0.00989   -0.02483
 11 O    -0.01071    0.03101   -1.01352
 12 O    -0.00200   -0.06943    0.68253
 13 Ti   -0.00064   -0.00046   -1.07479
 14 Ti    0.00044   -0.06567   -1.20894
 15 O    -0.04169   -0.02550    0.24208
 16 O     0.04778   -0.01367    0.22970
 17 O     0.00993    0.04702    1.46012
 18 O     0.01142    0.13030    1.34292
 19 Ti    0.00114   -0.04991   -1.18161
 20 Ti   -0.00001   -1.48343   -1.92477
 21 O    -0.27648    0.06160    0.27192
 22 O     0.27472    0.06906    0.25225
 23 O    -0.00955    0.42958    0.39713
 24 O     0.00001    0.00215    2.00527
 25 Ti   -0.00002   -0.01167   -3.12568
 26 Ti    0.00013   -0.00032    3.25760
 27 O    -2.38903    0.00154   -1.01965
 28 O     2.38882    0.00157   -1.01966
 29 O    -0.00064    0.00878    0.85098
 30 O    -0.00039    0.00453   -1.85394
 31 Ti    0.00207    0.00195    2.31195
 32 Ti   -0.00379   -0.02825   -0.86536
 33 O    -0.79125    0.03230    0.01876
 34 O     0.78788    0.02915    0.01193
 35 O    -0.01182    0.04119   -0.99016
 36 O    -0.00120   -0.01310    0.79171
 37 Ti   -0.00281    0.10925   -1.07952
 38 Ti    0.00160    0.01965   -1.29543
 39 O     0.00617   -0.00892    0.22201
 40 O     0.00679   -0.00721    0.22066
 41 O    -0.00047   -0.02581    1.05006
 42 O    -0.00379   -0.04883    1.44252
 43 Ti    0.01212   -0.58348   -1.46462
 44 Ti   -0.00886    0.20049   -3.19473
 45 O    -0.86494    1.47118    1.08161
 46 O     0.85283    1.47414    1.08866
 47 O     0.00430   -0.02447    0.97665
 48 O     0.00006   -0.00183    2.00665
 49 Ti   -0.00018    0.00358   -3.13232
 50 Ti    0.00014    0.00279    3.26074
 51 O    -2.38853   -0.00100   -1.01944
 52 O     2.38829   -0.00096   -1.01932
 53 O    -0.00119    0.01312    0.84728
 54 O    -0.00044   -0.00332   -1.85701
 55 Ti    0.00549    0.00056    2.31142
 56 Ti   -0.00426   -0.04501   -0.85324
 57 O    -0.79859    0.02307    0.03047
 58 O     0.79211    0.02031    0.01599
 59 O    -0.00875    0.04844   -1.01796
 60 O     0.00420    0.04281    0.67106
 61 Ti   -0.01003   -0.08976   -1.08276
 62 Ti   -0.00555    0.05917   -1.20692
 63 O    -0.01143   -0.02583    0.22684
 64 O     0.01787   -0.00869    0.21475
 65 O     0.01187   -0.03199    1.43149
 66 O     0.00002   -0.17987    1.32842
 67 Ti    0.01543    0.71900   -1.40766
 68 Ti    0.02205    1.31312   -1.61265
 69 O    -0.88222   -1.52916    0.94983
 70 O     0.87371   -1.55895    0.94756
 71 O     0.00368   -0.42232    0.32746
 72 N    -0.29214    0.19289    0.07030
 73 N     0.50652   -0.50100   -0.12234
 74 O    -0.20461    0.18959    0.15027

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.298378    3.639888   26.064979    ( 0.0000,  0.0000,  0.0000)
  73 N      3.200674    4.272054   25.128730    ( 0.0000,  0.0000,  0.0000)
  74 O      3.209681    4.913522   24.103675    ( 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  10:43:28  -3.39   +inf  -615.648716    2      1      
iter:   2  10:46:11  -3.96  -3.80  -615.621937    2      1      
iter:   3  10:48:53  -4.32  -3.76  -615.636409    2      1      
iter:   4  10:51:36  -4.40  -4.26  -615.633802    2      1      
iter:   5  10:54:22  -4.81  -4.34  -615.637398    2      1      
iter:   6  10:57:15  -5.16  -4.38  -615.636378    2      1      
iter:   7  11:00:09  -5.28  -4.49  -615.633419    2      1      
iter:   8  11:02:59  -5.71  -4.56  -615.635088    2      1      
iter:   9  11:05:53  -6.06  -4.77  -615.635120    2      1      
iter:  10  11:08:46  -6.23  -4.84  -615.635433    2      1      
iter:  11  11:11:41  -6.49  -5.06  -615.634985    2      1      
iter:  12  11:14:35  -6.84  -5.21  -615.634980    2      1      
iter:  13  11:17:29  -6.92  -5.31  -615.634929    2      1      
iter:  14  11:20:23  -7.05  -5.37  -615.635137    2      1      
iter:  15  11:23:17  -7.37  -5.53  -615.635126    2      1      
iter:  16  11:26:10  -7.45  -5.63  -615.635184    2      1      

Converged after 16 iterations.

Dipole moment: (-48.299394, -51.039722, 1.641696) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.314804
Potential:     -812.148436
External:        +0.000000
XC:            -490.356016
Entropy (-ST):   -0.279475
Local:          +31.694202
--------------------------
Free energy:   -615.774921
Extrapolated:  -615.635184

Fermi level: -5.20001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.43012    0.20199
  0   295     -5.41453    0.19894
  0   296     -4.98111    0.02239
  0   297     -4.93396    0.01452

  1   294     -5.47098    0.41671
  1   295     -5.43718    0.40651
  1   296     -4.95897    0.03661
  1   297     -4.91724    0.02482



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00526
  1 Ti   -0.00011    0.00569   -3.13320
  2 Ti    0.00011   -0.00178    3.26139
  3 O    -2.39020   -0.00037   -1.02033
  4 O     2.38997   -0.00038   -1.02028
  5 O    -0.00005   -0.00277    0.82459
  6 O    -0.00039    0.00662   -1.85715
  7 Ti    0.00328    0.00345    2.29706
  8 Ti   -0.00208    0.07265   -0.82677
  9 O    -0.74829    0.00311   -0.01335
 10 O     0.74266    0.00990   -0.02453
 11 O    -0.01072    0.03104   -1.01247
 12 O    -0.00202   -0.06950    0.68432
 13 Ti   -0.00064   -0.00036   -1.07700
 14 Ti    0.00045   -0.06571   -1.21205
 15 O    -0.04192   -0.02551    0.24257
 16 O     0.04802   -0.01369    0.23020
 17 O     0.00988    0.04704    1.46161
 18 O     0.01142    0.13036    1.34506
 19 Ti    0.00113   -0.05001   -1.18377
 20 Ti   -0.00058   -1.48313   -1.92646
 21 O    -0.27609    0.06150    0.27297
 22 O     0.27445    0.06900    0.25330
 23 O    -0.00967    0.42973    0.39971
 24 O     0.00001    0.00215    2.00575
 25 Ti   -0.00002   -0.01167   -3.12626
 26 Ti    0.00013   -0.00032    3.25758
 27 O    -2.38932    0.00154   -1.01946
 28 O     2.38911    0.00157   -1.01946
 29 O    -0.00064    0.00878    0.85194
 30 O    -0.00039    0.00453   -1.85336
 31 Ti    0.00207    0.00192    2.31135
 32 Ti   -0.00378   -0.02827   -0.86733
 33 O    -0.79142    0.03232    0.01909
 34 O     0.78806    0.02918    0.01226
 35 O    -0.01181    0.04120   -0.98906
 36 O    -0.00117   -0.01310    0.79386
 37 Ti   -0.00279    0.10898   -1.08192
 38 Ti    0.00161    0.01963   -1.29847
 39 O     0.00613   -0.00892    0.22247
 40 O     0.00683   -0.00720    0.22111
 41 O    -0.00076   -0.02583    1.05264
 42 O    -0.00369   -0.04888    1.44471
 43 Ti    0.01220   -0.58401   -1.46769
 44 Ti   -0.00908    0.20055   -3.20056
 45 O    -0.86308    1.47038    1.08438
 46 O     0.85193    1.47271    1.08963
 47 O     0.00376   -0.02462    0.98040
 48 O     0.00006   -0.00184    2.00712
 49 Ti   -0.00017    0.00357   -3.13291
 50 Ti    0.00014    0.00279    3.26072
 51 O    -2.38883   -0.00100   -1.01924
 52 O     2.38859   -0.00096   -1.01913
 53 O    -0.00119    0.01311    0.84817
 54 O    -0.00044   -0.00333   -1.85644
 55 Ti    0.00549    0.00058    2.31080
 56 Ti   -0.00425   -0.04499   -0.85504
 57 O    -0.79876    0.02304    0.03080
 58 O     0.79228    0.02028    0.01632
 59 O    -0.00875    0.04844   -1.01691
 60 O     0.00418    0.04283    0.67283
 61 Ti   -0.00998   -0.08956   -1.08528
 62 Ti   -0.00557    0.05929   -1.21013
 63 O    -0.01149   -0.02584    0.22731
 64 O     0.01792   -0.00873    0.21519
 65 O     0.01175   -0.03200    1.43315
 66 O     0.00013   -0.17999    1.33054
 67 Ti    0.01419    0.71963   -1.41057
 68 Ti    0.02258    1.31355   -1.61467
 69 O    -0.88030   -1.52791    0.95232
 70 O     0.87307   -1.55857    0.95109
 71 O     0.00382   -0.42217    0.32957
 72 N    -0.26605    0.17791    0.02794
 73 N     0.48448   -0.49027   -0.06215
 74 O    -0.19481    0.18555    0.10173

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.295752    3.641447   26.069571    ( 0.0000,  0.0000,  0.0000)
  73 N      3.209050    4.263795   25.125671    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207999    4.912835   24.106767    ( 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  11:40:24  -2.99   +inf  -615.648177    2      1      
iter:   2  11:43:21  -3.59  -3.99  -615.640280    2      1      
iter:   3  11:46:16  -3.92  -3.99  -615.648743    2      1      
iter:   4  11:49:09  -4.06  -4.08  -615.644408    2      1      
iter:   5  11:52:03  -4.50  -4.28  -615.644109    2      1      
iter:   6  11:54:57  -4.74  -4.35  -615.643355    2      1      
iter:   7  11:57:50  -4.93  -4.34  -615.643938    2      1      
iter:   8  12:00:44  -5.41  -4.65  -615.644446    2      1      
iter:   9  12:03:37  -5.65  -4.64  -615.644234    2      1      
iter:  10  12:06:30  -5.92  -4.66  -615.643515    2      1      
iter:  11  12:09:25  -6.27  -4.68  -615.643574    2      1      
iter:  12  12:12:19  -6.36  -4.72  -615.643676    2      1      
iter:  13  12:15:13  -6.53  -4.74  -615.643806    2      1      
iter:  14  12:18:07  -6.65  -4.73  -615.644164    2      1      
iter:  15  12:21:02  -6.81  -4.75  -615.644372    2      1      
iter:  16  12:23:57  -6.51  -4.81  -615.643684    2      1      
iter:  17  12:26:51  -6.67  -4.83  -615.644620    2      1      
iter:  18  12:29:46  -6.96  -4.91  -615.644375    2      1      
iter:  19  12:32:40  -7.20  -5.11  -615.644429    2      1      
iter:  20  12:35:22  -7.50  -5.18  -615.644276    2      1      

Converged after 20 iterations.

Dipole moment: (-48.297519, -51.041182, 1.652042) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.348232
Potential:     -812.173532
External:        +0.000000
XC:            -490.373108
Entropy (-ST):   -0.278957
Local:          +31.693610
--------------------------
Free energy:   -615.783754
Extrapolated:  -615.644276

Fermi level: -5.19034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.42136    0.20216
  0   295     -5.40537    0.19904
  0   296     -4.96732    0.02157
  0   297     -4.92872    0.01513

  1   294     -5.46135    0.41672
  1   295     -5.42813    0.40672
  1   296     -4.94416    0.03492
  1   297     -4.91259    0.02602



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00565
  1 Ti   -0.00011    0.00569   -3.13424
  2 Ti    0.00011   -0.00178    3.26063
  3 O    -2.39012   -0.00037   -1.02078
  4 O     2.38990   -0.00039   -1.02072
  5 O    -0.00005   -0.00277    0.82517
  6 O    -0.00039    0.00662   -1.85686
  7 Ti    0.00328    0.00344    2.29580
  8 Ti   -0.00206    0.07257   -0.82966
  9 O    -0.74873    0.00310   -0.01338
 10 O     0.74310    0.00989   -0.02456
 11 O    -0.01072    0.03106   -1.01090
 12 O    -0.00205   -0.06964    0.68683
 13 Ti   -0.00063   -0.00029   -1.07948
 14 Ti    0.00045   -0.06591   -1.21588
 15 O    -0.04214   -0.02557    0.24351
 16 O     0.04824   -0.01377    0.23114
 17 O     0.00978    0.04703    1.46400
 18 O     0.01141    0.13038    1.34807
 19 Ti    0.00109   -0.05054   -1.18670
 20 Ti   -0.00133   -1.48334   -1.92849
 21 O    -0.27594    0.06115    0.27449
 22 O     0.27449    0.06872    0.25479
 23 O    -0.00986    0.42981    0.40270
 24 O     0.00000    0.00215    2.00615
 25 Ti   -0.00002   -0.01165   -3.12731
 26 Ti    0.00013   -0.00032    3.25681
 27 O    -2.38924    0.00155   -1.01991
 28 O     2.38902    0.00158   -1.01991
 29 O    -0.00064    0.00879    0.85260
 30 O    -0.00039    0.00453   -1.85307
 31 Ti    0.00207    0.00184    2.31006
 32 Ti   -0.00376   -0.02826   -0.87048
 33 O    -0.79187    0.03234    0.01906
 34 O     0.78850    0.02921    0.01223
 35 O    -0.01181    0.04123   -0.98744
 36 O    -0.00113   -0.01304    0.79693
 37 Ti   -0.00277    0.10880   -1.08460
 38 Ti    0.00160    0.01975   -1.30223
 39 O     0.00612   -0.00890    0.22332
 40 O     0.00682   -0.00715    0.22196
 41 O    -0.00110   -0.02575    1.05622
 42 O    -0.00354   -0.04880    1.44777
 43 Ti    0.01215   -0.58500   -1.47235
 44 Ti   -0.00840    0.20286   -3.20725
 45 O    -0.86043    1.46905    1.08847
 46 O     0.85093    1.47071    1.09104
 47 O     0.00273   -0.02463    0.98466
 48 O     0.00006   -0.00184    2.00753
 49 Ti   -0.00017    0.00354   -3.13395
 50 Ti    0.00014    0.00279    3.25996
 51 O    -2.38874   -0.00100   -1.01969
 52 O     2.38850   -0.00097   -1.01958
 53 O    -0.00119    0.01310    0.84875
 54 O    -0.00044   -0.00333   -1.85615
 55 Ti    0.00548    0.00066    2.30954
 56 Ti   -0.00423   -0.04494   -0.85790
 57 O    -0.79920    0.02303    0.03078
 58 O     0.79272    0.02026    0.01630
 59 O    -0.00874    0.04844   -1.01534
 60 O     0.00414    0.04293    0.67535
 61 Ti   -0.00989   -0.08934   -1.08800
 62 Ti   -0.00561    0.05942   -1.21392
 63 O    -0.01152   -0.02582    0.22824
 64 O     0.01794   -0.00873    0.21610
 65 O     0.01156   -0.03203    1.43592
 66 O     0.00030   -0.18027    1.33380
 67 Ti    0.01219    0.72119   -1.41495
 68 Ti    0.02333    1.31429   -1.61692
 69 O    -0.87789   -1.52633    0.95588
 70 O     0.87235   -1.55778    0.95584
 71 O     0.00397   -0.42206    0.33159
 72 N    -0.23406    0.18120   -0.04301
 73 N     0.38069   -0.42903    0.11021
 74 O    -0.18134    0.17836    0.02425

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.292988    3.642846   26.074330    ( 0.0000,  0.0000,  0.0000)
  73 N      3.216716    4.256241   25.124028    ( 0.0000,  0.0000,  0.0000)
  74 O      3.206410    4.911789   24.109432    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:42:31  -3.09   +inf  -615.656422    3      1      
iter:   2  12:45:25  -3.70  -4.01  -615.644585    2      1      
iter:   3  12:48:18  -4.04  -3.96  -615.652794    2      1      
iter:   4  12:51:11  -4.20  -4.23  -615.650944    2      1      
iter:   5  12:54:04  -4.50  -4.36  -615.651468    2      1      
iter:   6  12:56:58  -4.86  -4.46  -615.651715    2      1      
iter:   7  12:59:51  -5.07  -4.55  -615.651135    2      1      
iter:   8  13:02:44  -5.53  -4.84  -615.651009    2      1      
iter:   9  13:05:38  -5.83  -4.81  -615.651729    2      1      
iter:  10  13:08:32  -6.04  -4.82  -615.651562    2      1      
iter:  11  13:11:25  -6.29  -4.89  -615.651845    2      1      
iter:  12  13:14:18  -6.38  -4.94  -615.651252    2      1      
iter:  13  13:17:12  -6.78  -5.22  -615.651384    2      1      
iter:  14  13:20:06  -6.86  -5.23  -615.651136    2      1      
iter:  15  13:22:59  -6.92  -5.24  -615.651384    2      1      
iter:  16  13:25:52  -7.21  -5.28  -615.651034    2      1      
iter:  17  13:28:46  -7.25  -5.40  -615.651223    2      1      
iter:  18  13:31:39  -7.55  -5.64  -615.651213    2      1      

Converged after 18 iterations.

Dipole moment: (-48.295770, -51.042741, 1.659816) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.364016
Potential:     -812.191178
External:        +0.000000
XC:            -490.377850
Entropy (-ST):   -0.278190
Local:          +31.692893
--------------------------
Free energy:   -615.790308
Extrapolated:  -615.651213

Fermi level: -5.18292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41458    0.20228
  0   295     -5.39842    0.19914
  0   296     -4.95689    0.02099
  0   297     -4.92403    0.01552

  1   294     -5.45420    0.41679
  1   295     -5.42122    0.40690
  1   296     -4.93281    0.03368
  1   297     -4.90853    0.02686



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00553
  1 Ti   -0.00011    0.00570   -3.13462
  2 Ti    0.00011   -0.00177    3.26102
  3 O    -2.39082   -0.00037   -1.02029
  4 O     2.39060   -0.00038   -1.02024
  5 O    -0.00006   -0.00277    0.82626
  6 O    -0.00039    0.00665   -1.85580
  7 Ti    0.00327    0.00347    2.29560
  8 Ti   -0.00205    0.07255   -0.83131
  9 O    -0.74862    0.00311   -0.01264
 10 O     0.74298    0.00990   -0.02382
 11 O    -0.01072    0.03110   -1.00995
 12 O    -0.00208   -0.06973    0.68855
 13 Ti   -0.00063   -0.00017   -1.08146
 14 Ti    0.00047   -0.06605   -1.21848
 15 O    -0.04243   -0.02553    0.24400
 16 O     0.04854   -0.01374    0.23163
 17 O     0.00973    0.04698    1.46571
 18 O     0.01140    0.13043    1.35050
 19 Ti    0.00118   -0.05073   -1.18955
 20 Ti   -0.00196   -1.48316   -1.93245
 21 O    -0.27522    0.06124    0.27438
 22 O     0.27391    0.06891    0.25473
 23 O    -0.00981    0.42967    0.40357
 24 O     0.00001    0.00215    2.00599
 25 Ti   -0.00002   -0.01164   -3.12772
 26 Ti    0.00013   -0.00033    3.25719
 27 O    -2.38995    0.00155   -1.01942
 28 O     2.38974    0.00158   -1.01942
 29 O    -0.00064    0.00878    0.85377
 30 O    -0.00039    0.00453   -1.85200
 31 Ti    0.00206    0.00182    2.30983
 32 Ti   -0.00374   -0.02830   -0.87233
 33 O    -0.79175    0.03236    0.01981
 34 O     0.78839    0.02923    0.01299
 35 O    -0.01181    0.04122   -0.98647
 36 O    -0.00109   -0.01308    0.79884
 37 Ti   -0.00274    0.10860   -1.08671
 38 Ti    0.00156    0.01967   -1.30491
 39 O     0.00605   -0.00897    0.22373
 40 O     0.00688   -0.00717    0.22238
 41 O    -0.00144   -0.02583    1.05872
 42 O    -0.00354   -0.04897    1.45000
 43 Ti    0.01245   -0.58555   -1.47676
 44 Ti   -0.00996    0.20403   -3.21228
 45 O    -0.85815    1.46824    1.08915
 46 O     0.85013    1.46964    1.09003
 47 O     0.00268   -0.02486    0.98598
 48 O     0.00006   -0.00184    2.00740
 49 Ti   -0.00017    0.00353   -3.13437
 50 Ti    0.00014    0.00279    3.26035
 51 O    -2.38945   -0.00100   -1.01920
 52 O     2.38921   -0.00097   -1.01909
 53 O    -0.00119    0.01311    0.84983
 54 O    -0.00044   -0.00335   -1.85510
 55 Ti    0.00548    0.00066    2.30927
 56 Ti   -0.00422   -0.04491   -0.85956
 57 O    -0.79908    0.02299    0.03151
 58 O     0.79261    0.02022    0.01704
 59 O    -0.00874    0.04844   -1.01441
 60 O     0.00412    0.04297    0.67702
 61 Ti   -0.00981   -0.08928   -1.09025
 62 Ti   -0.00563    0.05971   -1.21664
 63 O    -0.01161   -0.02584    0.22861
 64 O     0.01802   -0.00879    0.21644
 65 O     0.01140   -0.03198    1.43754
 66 O     0.00038   -0.18024    1.33601
 67 Ti    0.01118    0.72194   -1.41843
 68 Ti    0.02388    1.31462   -1.62028
 69 O    -0.87604   -1.52567    0.95610
 70 O     0.87173   -1.55762    0.95829
 71 O     0.00418   -0.42160    0.33236
 72 N    -0.17371    0.15573   -0.05964
 73 N     0.37178   -0.42439    0.10432
 74 O    -0.14348    0.11888    0.00609

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.288936    3.644686   26.080272    ( 0.0000,  0.0000,  0.0000)
  73 N      3.227927    4.245659   25.120847    ( 0.0000,  0.0000,  0.0000)
  74 O      3.203945    4.910865   24.113239    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:40:22  -2.78   +inf  -615.656272    3      1      
iter:   2  13:43:18  -3.39  -3.99  -615.660107    2      1      
iter:   3  13:46:14  -3.66  -4.06  -615.652363    2      1      
iter:   4  13:49:10  -3.93  -3.94  -615.661233    2      1      
iter:   5  13:52:04  -4.36  -4.19  -615.658668    2      1      
iter:   6  13:54:57  -4.55  -4.30  -615.659353    2      1      
iter:   7  13:57:51  -4.74  -4.34  -615.659367    2      1      
iter:   8  14:00:45  -5.22  -4.70  -615.658940    2      1      
iter:   9  14:03:38  -5.39  -4.69  -615.658148    2      1      
iter:  10  14:06:31  -5.76  -4.69  -615.660119    2      1      
iter:  11  14:09:24  -5.99  -4.72  -615.659205    2      1      
iter:  12  14:12:17  -6.34  -4.93  -615.659267    2      1      
iter:  13  14:15:11  -6.46  -4.95  -615.658915    2      1      
iter:  14  14:18:05  -6.66  -5.16  -615.659053    2      1      
iter:  15  14:20:58  -6.75  -5.26  -615.659091    2      1      
iter:  16  14:23:52  -6.85  -5.29  -615.658907    2      1      
iter:  17  14:26:45  -7.13  -5.52  -615.658945    1      1      
iter:  18  14:29:38  -7.15  -5.63  -615.658904    2      1      
iter:  19  14:32:31  -7.36  -5.87  -615.658992    2      1      
iter:  20  14:35:13  -7.58  -5.90  -615.658940    2      1      

Converged after 20 iterations.

Dipole moment: (-48.293188, -51.044773, 1.666303) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.336801
Potential:     -812.174620
External:        +0.000000
XC:            -490.374370
Entropy (-ST):   -0.277406
Local:          +31.691951
--------------------------
Free energy:   -615.797643
Extrapolated:  -615.658940

Fermi level: -5.17678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40919    0.20241
  0   295     -5.39271    0.19923
  0   296     -4.94782    0.02044
  0   297     -4.92055    0.01591

  1   294     -5.44821    0.41683
  1   295     -5.41561    0.40708
  1   296     -4.92253    0.03241
  1   297     -4.90599    0.02778



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00579
  1 Ti   -0.00011    0.00570   -3.13538
  2 Ti    0.00011   -0.00178    3.26077
  3 O    -2.39096   -0.00037   -1.02028
  4 O     2.39074   -0.00038   -1.02022
  5 O    -0.00006   -0.00278    0.82693
  6 O    -0.00039    0.00665   -1.85518
  7 Ti    0.00326    0.00344    2.29476
  8 Ti   -0.00204    0.07252   -0.83333
  9 O    -0.74879    0.00310   -0.01240
 10 O     0.74316    0.00989   -0.02358
 11 O    -0.01072    0.03112   -1.00889
 12 O    -0.00210   -0.06986    0.69033
 13 Ti   -0.00062   -0.00012   -1.08373
 14 Ti    0.00048   -0.06614   -1.22151
 15 O    -0.04265   -0.02557    0.24450
 16 O     0.04877   -0.01380    0.23215
 17 O     0.00966    0.04694    1.46731
 18 O     0.01139    0.13050    1.35238
 19 Ti    0.00118   -0.05131   -1.19155
 20 Ti   -0.00250   -1.48365   -1.93481
 21 O    -0.27499    0.06106    0.27519
 22 O     0.27385    0.06885    0.25552
 23 O    -0.00996    0.42979    0.40548
 24 O     0.00001    0.00215    2.00624
 25 Ti   -0.00002   -0.01162   -3.12849
 26 Ti    0.00013   -0.00032    3.25693
 27 O    -2.39009    0.00155   -1.01941
 28 O     2.38988    0.00158   -1.01941
 29 O    -0.00064    0.00879    0.85450
 30 O    -0.00039    0.00454   -1.85137
 31 Ti    0.00205    0.00180    2.30897
 32 Ti   -0.00373   -0.02829   -0.87450
 33 O    -0.79193    0.03238    0.02006
 34 O     0.78857    0.02925    0.01324
 35 O    -0.01180    0.04125   -0.98533
 36 O    -0.00104   -0.01303    0.80099
 37 Ti   -0.00272    0.10855   -1.08913
 38 Ti    0.00155    0.01977   -1.30783
 39 O     0.00599   -0.00894    0.22419
 40 O     0.00694   -0.00710    0.22283
 41 O    -0.00177   -0.02577    1.06131
 42 O    -0.00346   -0.04892    1.45200
 43 Ti    0.01237   -0.58572   -1.48001
 44 Ti   -0.00968    0.20779   -3.21035
 45 O    -0.85565    1.46721    1.09216
 46 O     0.84991    1.46874    1.09052
 47 O     0.00176   -0.02504    0.98841
 48 O     0.00006   -0.00184    2.00767
 49 Ti   -0.00017    0.00350   -3.13514
 50 Ti    0.00014    0.00279    3.26010
 51 O    -2.38960   -0.00100   -1.01919
 52 O     2.38935   -0.00097   -1.01907
 53 O    -0.00120    0.01311    0.85051
 54 O    -0.00044   -0.00336   -1.85447
 55 Ti    0.00547    0.00071    2.30844
 56 Ti   -0.00421   -0.04491   -0.86154
 57 O    -0.79926    0.02299    0.03178
 58 O     0.79278    0.02021    0.01731
 59 O    -0.00874    0.04843   -1.01332
 60 O     0.00409    0.04301    0.67882
 61 Ti   -0.00973   -0.08922   -1.09273
 62 Ti   -0.00567    0.05975   -1.21968
 63 O    -0.01167   -0.02585    0.22913
 64 O     0.01807   -0.00883    0.21693
 65 O     0.01122   -0.03206    1.43944
 66 O     0.00051   -0.18047    1.33803
 67 Ti    0.00967    0.72272   -1.42107
 68 Ti    0.02446    1.31544   -1.62230
 69 O    -0.87448   -1.52541    0.95799
 70 O     0.87122   -1.55704    0.96231
 71 O     0.00428   -0.42138    0.33339
 72 N    -0.11388    0.15241   -0.06828
 73 N     0.22407   -0.25905    0.34177
 74 O    -0.09463    0.06956   -0.05917

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.283835    3.646818   26.086597    ( 0.0000,  0.0000,  0.0000)
  73 N      3.238707    4.237726   25.120418    ( 0.0000,  0.0000,  0.0000)
  74 O      3.200533    4.911062   24.116774    ( 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  14:42:23  -2.83   +inf  -615.646334    3      1      
iter:   2  14:45:18  -3.42  -3.65  -615.682608    2      1      
iter:   3  14:48:15  -3.80  -3.66  -615.664159    2      1      
iter:   4  14:51:12  -4.06  -4.04  -615.662347    2      1      
iter:   5  14:54:07  -4.29  -4.17  -615.670132    2      1      
iter:   6  14:57:02  -4.60  -4.02  -615.665657    2      1      
iter:   7  14:59:57  -4.95  -4.24  -615.666120    2      1      
iter:   8  15:02:50  -5.32  -4.29  -615.663316    2      1      
iter:   9  15:05:44  -5.52  -4.61  -615.663195    2      1      
iter:  10  15:08:38  -5.82  -4.76  -615.662879    2      1      
iter:  11  15:11:32  -6.09  -4.85  -615.663302    2      1      
iter:  12  15:14:25  -6.40  -5.05  -615.663138    2      1      
iter:  13  15:17:19  -6.60  -5.16  -615.663148    2      1      
iter:  14  15:20:13  -6.79  -5.23  -615.662828    2      1      
iter:  15  15:23:06  -6.92  -5.28  -615.663314    2      1      
iter:  16  15:25:48  -7.11  -5.39  -615.663138    2      1      
iter:  17  15:28:28  -7.17  -5.62  -615.663086    2      1      
iter:  18  15:31:09  -7.49  -5.72  -615.663135    2      1      

Converged after 18 iterations.

Dipole moment: (-48.290592, -51.047108, 1.671695) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.196543
Potential:     -812.072814
External:        +0.000000
XC:            -490.339475
Entropy (-ST):   -0.276941
Local:          +31.691081
--------------------------
Free energy:   -615.801605
Extrapolated:  -615.663135

Fermi level: -5.17173

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40458    0.20249
  0   295     -5.38791    0.19928
  0   296     -4.94139    0.02019
  0   297     -4.91658    0.01607

  1   294     -5.44325    0.41685
  1   295     -5.41087    0.40719
  1   296     -4.91513    0.03171
  1   297     -4.90286    0.02828



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00575
  1 Ti   -0.00011    0.00570   -3.13572
  2 Ti    0.00011   -0.00178    3.26056
  3 O    -2.39118   -0.00037   -1.02032
  4 O     2.39096   -0.00038   -1.02027
  5 O    -0.00006   -0.00278    0.82744
  6 O    -0.00039    0.00666   -1.85477
  7 Ti    0.00326    0.00346    2.29445
  8 Ti   -0.00203    0.07249   -0.83436
  9 O    -0.74884    0.00310   -0.01222
 10 O     0.74320    0.00989   -0.02340
 11 O    -0.01072    0.03114   -1.00830
 12 O    -0.00212   -0.06991    0.69145
 13 Ti   -0.00063   -0.00005   -1.08464
 14 Ti    0.00049   -0.06624   -1.22275
 15 O    -0.04276   -0.02557    0.24490
 16 O     0.04889   -0.01382    0.23256
 17 O     0.00962    0.04695    1.46821
 18 O     0.01140    0.13047    1.35360
 19 Ti    0.00121   -0.05171   -1.19242
 20 Ti   -0.00275   -1.48386   -1.93587
 21 O    -0.27490    0.06104    0.27583
 22 O     0.27387    0.06892    0.25615
 23 O    -0.01006    0.42977    0.40694
 24 O     0.00001    0.00215    2.00619
 25 Ti   -0.00002   -0.01160   -3.12884
 26 Ti    0.00013   -0.00033    3.25672
 27 O    -2.39032    0.00155   -1.01945
 28 O     2.39010    0.00158   -1.01945
 29 O    -0.00064    0.00879    0.85506
 30 O    -0.00039    0.00454   -1.85096
 31 Ti    0.00205    0.00176    2.30865
 32 Ti   -0.00371   -0.02832   -0.87566
 33 O    -0.79198    0.03239    0.02024
 34 O     0.78861    0.02926    0.01342
 35 O    -0.01180    0.04125   -0.98473
 36 O    -0.00101   -0.01302    0.80230
 37 Ti   -0.00271    0.10845   -1.09011
 38 Ti    0.00155    0.01972   -1.30913
 39 O     0.00601   -0.00894    0.22456
 40 O     0.00691   -0.00707    0.22320
 41 O    -0.00203   -0.02575    1.06310
 42 O    -0.00335   -0.04897    1.45308
 43 Ti    0.01223   -0.58564   -1.48154
 44 Ti   -0.00897    0.21053   -3.19975
 45 O    -0.85391    1.46625    1.09415
 46 O     0.85044    1.46875    1.09039
 47 O     0.00080   -0.02544    0.98911
 48 O     0.00006   -0.00184    2.00763
 49 Ti   -0.00017    0.00348   -3.13549
 50 Ti    0.00014    0.00279    3.25989
 51 O    -2.38982   -0.00100   -1.01923
 52 O     2.38958   -0.00097   -1.01912
 53 O    -0.00120    0.01311    0.85102
 54 O    -0.00044   -0.00337   -1.85406
 55 Ti    0.00547    0.00072    2.30810
 56 Ti   -0.00420   -0.04487   -0.86258
 57 O    -0.79930    0.02297    0.03195
 58 O     0.79283    0.02019    0.01748
 59 O    -0.00874    0.04842   -1.01274
 60 O     0.00407    0.04304    0.67992
 61 Ti   -0.00967   -0.08917   -1.09382
 62 Ti   -0.00569    0.05993   -1.22100
 63 O    -0.01166   -0.02587    0.22951
 64 O     0.01806   -0.00887    0.21728
 65 O     0.01109   -0.03207    1.44051
 66 O     0.00062   -0.18046    1.33922
 67 Ti    0.00873    0.72310   -1.42192
 68 Ti    0.02474    1.31608   -1.62300
 69 O    -0.87407   -1.52604    0.95875
 70 O     0.87094   -1.55644    0.96517
 71 O     0.00434   -0.42102    0.33396
 72 N    -0.03376    0.12155   -0.07874
 73 N     0.16042   -0.19271    0.32995
 74 O    -0.03034   -0.03092   -0.01742

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.275540    3.651227   26.098596    ( 0.0000,  0.0000,  0.0000)
  73 N      3.260453    4.222258   25.121766    ( 0.0000,  0.0000,  0.0000)
  74 O      3.194435    4.909006   24.124641    ( 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  15:38:20  -2.27   +inf  -615.642891    3      1      
iter:   2  15:41:17  -2.89  -3.55  -615.681318    2      1      
iter:   3  15:44:13  -3.27  -3.57  -615.662658    2      1      
iter:   4  15:47:06  -3.53  -3.85  -615.661789    2      1      
iter:   5  15:50:00  -3.75  -3.93  -615.669368    2      1      
iter:   6  15:52:54  -4.08  -3.91  -615.662810    2      1      
iter:   7  15:55:47  -4.40  -4.15  -615.664525    2      1      
iter:   8  15:58:41  -4.74  -4.17  -615.662821    2      1      
iter:   9  16:01:35  -5.00  -4.34  -615.662791    2      1      
iter:  10  16:04:29  -5.32  -4.59  -615.661963    2      1      
iter:  11  16:07:23  -5.60  -4.63  -615.662651    2      1      
iter:  12  16:10:17  -5.84  -4.84  -615.662389    2      1      
iter:  13  16:13:11  -6.08  -4.86  -615.662821    2      1      
iter:  14  16:16:05  -6.27  -4.92  -615.662348    2      1      
iter:  15  16:18:59  -6.38  -4.99  -615.662326    2      1      
iter:  16  16:21:53  -6.61  -5.02  -615.662545    2      1      
iter:  17  16:24:47  -6.80  -5.46  -615.662669    2      1      
iter:  18  16:27:30  -7.01  -5.65  -615.662629    2      1      
iter:  19  16:30:11  -7.07  -5.77  -615.662670    2      1      
iter:  20  16:32:52  -7.16  -5.85  -615.662672    2      1      
iter:  21  16:35:33  -7.46  -5.95  -615.662662    2      1      

Converged after 21 iterations.

Dipole moment: (-48.285396, -51.051821, 1.678836) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.118784
Potential:     -812.025594
External:        +0.000000
XC:            -490.306763
Entropy (-ST):   -0.276148
Local:          +31.688985
--------------------------
Free energy:   -615.800737
Extrapolated:  -615.662662

Fermi level: -5.16497

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.39828    0.20257
  0   295     -5.38144    0.19934
  0   296     -4.93286    0.01986
  0   297     -4.91140    0.01631

  1   294     -5.43666    0.41690
  1   295     -5.40445    0.40730
  1   296     -4.90577    0.03096
  1   297     -4.89841    0.02890



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00599
  1 Ti   -0.00011    0.00571   -3.13601
  2 Ti    0.00011   -0.00177    3.26068
  3 O    -2.39135   -0.00037   -1.02025
  4 O     2.39113   -0.00038   -1.02019
  5 O    -0.00007   -0.00279    0.82796
  6 O    -0.00039    0.00667   -1.85439
  7 Ti    0.00325    0.00345    2.29408
  8 Ti   -0.00201    0.07247   -0.83568
  9 O    -0.74892    0.00310   -0.01201
 10 O     0.74328    0.00989   -0.02318
 11 O    -0.01072    0.03116   -1.00761
 12 O    -0.00214   -0.06996    0.69269
 13 Ti   -0.00063    0.00003   -1.08619
 14 Ti    0.00051   -0.06635   -1.22458
 15 O    -0.04284   -0.02558    0.24521
 16 O     0.04898   -0.01385    0.23288
 17 O     0.00957    0.04695    1.46938
 18 O     0.01143    0.13043    1.35466
 19 Ti    0.00125   -0.05283   -1.19378
 20 Ti   -0.00251   -1.48396   -1.93817
 21 O    -0.27477    0.06102    0.27613
 22 O     0.27387    0.06910    0.25640
 23 O    -0.01023    0.42962    0.40883
 24 O     0.00001    0.00215    2.00640
 25 Ti   -0.00002   -0.01157   -3.12915
 26 Ti    0.00013   -0.00033    3.25683
 27 O    -2.39049    0.00155   -1.01938
 28 O     2.39028    0.00158   -1.01938
 29 O    -0.00065    0.00879    0.85565
 30 O    -0.00039    0.00454   -1.85057
 31 Ti    0.00205    0.00174    2.30826
 32 Ti   -0.00369   -0.02832   -0.87715
 33 O    -0.79206    0.03240    0.02047
 34 O     0.78870    0.02928    0.01366
 35 O    -0.01179    0.04126   -0.98402
 36 O    -0.00097   -0.01300    0.80388
 37 Ti   -0.00270    0.10806   -1.09198
 38 Ti    0.00154    0.01974   -1.31090
 39 O     0.00610   -0.00895    0.22482
 40 O     0.00682   -0.00704    0.22346
 41 O    -0.00234   -0.02562    1.06561
 42 O    -0.00323   -0.04900    1.45409
 43 Ti    0.01156   -0.58403   -1.48327
 44 Ti   -0.00695    0.21640   -3.16670
 45 O    -0.85095    1.46388    1.09640
 46 O     0.85214    1.46976    1.08931
 47 O    -0.00095   -0.02609    0.98891
 48 O     0.00006   -0.00184    2.00786
 49 Ti   -0.00017    0.00344   -3.13580
 50 Ti    0.00014    0.00279    3.26001
 51 O    -2.39000   -0.00100   -1.01916
 52 O     2.38975   -0.00097   -1.01905
 53 O    -0.00120    0.01312    0.85154
 54 O    -0.00044   -0.00338   -1.85368
 55 Ti    0.00546    0.00075    2.30772
 56 Ti   -0.00418   -0.04486   -0.86388
 57 O    -0.79939    0.02296    0.03219
 58 O     0.79291    0.02017    0.01772
 59 O    -0.00874    0.04841   -1.01205
 60 O     0.00405    0.04305    0.68115
 61 Ti   -0.00961   -0.08883   -1.09583
 62 Ti   -0.00571    0.06007   -1.22291
 63 O    -0.01158   -0.02585    0.22981
 64 O     0.01796   -0.00889    0.21755
 65 O     0.01089   -0.03216    1.44189
 66 O     0.00074   -0.18046    1.34035
 67 Ti    0.00792    0.72270   -1.42219
 68 Ti    0.02475    1.31677   -1.62397
 69 O    -0.87483   -1.52859    0.95939
 70 O     0.87036   -1.55472    0.96970
 71 O     0.00421   -0.42026    0.33390
 72 N     0.08798   -0.05188    0.00453
 73 N    -0.13616    0.15094    0.00694
 74 O     0.10316   -0.16500    0.03020

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.269441    3.654980   26.108737    ( 0.0000,  0.0000,  0.0000)
  73 N      3.277037    4.209959   25.123638    ( 0.0000,  0.0000,  0.0000)
  74 O      3.191292    4.904314   24.132199    ( 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  16:42:44  -2.50   +inf  -615.653417    3      1      
iter:   2  16:45:39  -3.18  -3.90  -615.653594    2      1      
iter:   3  16:48:34  -3.41  -3.96  -615.659271    2      1      
iter:   4  16:51:28  -3.75  -3.98  -615.648083    2      1      
iter:   5  16:54:22  -4.19  -3.92  -615.656143    2      1      
iter:   6  16:57:16  -4.38  -4.20  -615.654943    2      1      
iter:   7  17:00:10  -4.55  -4.26  -615.655578    2      1      
iter:   8  17:03:04  -5.04  -4.53  -615.655147    2      1      
iter:   9  17:05:57  -5.22  -4.66  -615.654830    2      1      
iter:  10  17:08:51  -5.65  -4.67  -615.653845    2      1      
iter:  11  17:11:46  -5.91  -4.70  -615.655183    2      1      
iter:  12  17:14:40  -6.10  -4.84  -615.655063    2      1      
iter:  13  17:17:34  -6.15  -4.85  -615.654974    2      1      
iter:  14  17:20:28  -6.53  -4.91  -615.654926    1      1      
iter:  15  17:23:22  -6.70  -4.94  -615.654877    2      1      
iter:  16  17:26:16  -6.83  -5.09  -615.654792    2      1      
iter:  17  17:29:10  -6.95  -5.29  -615.655229    2      1      
iter:  18  17:31:51  -6.92  -5.15  -615.654708    2      1      
iter:  19  17:34:32  -7.31  -5.48  -615.654847    2      1      
iter:  20  17:37:12  -7.39  -5.66  -615.654817    2      1      
iter:  21  17:39:54  -7.71  -5.74  -615.654873    2      1      

Converged after 21 iterations.

Dipole moment: (-48.281487, -51.054425, 1.676448) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.150889
Potential:     -812.053754
External:        +0.000000
XC:            -490.302761
Entropy (-ST):   -0.275842
Local:          +31.688675
--------------------------
Free energy:   -615.792794
Extrapolated:  -615.654873

Fermi level: -5.16719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40048    0.20257
  0   295     -5.38364    0.19934
  0   296     -4.93351    0.01958
  0   297     -4.91561    0.01661

  1   294     -5.43885    0.41689
  1   295     -5.40665    0.40730
  1   296     -4.90649    0.03053
  1   297     -4.90263    0.02945



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00599
  1 Ti   -0.00011    0.00570   -3.13622
  2 Ti    0.00011   -0.00177    3.26064
  3 O    -2.39126   -0.00037   -1.02018
  4 O     2.39104   -0.00039   -1.02012
  5 O    -0.00007   -0.00279    0.82787
  6 O    -0.00038    0.00667   -1.85449
  7 Ti    0.00324    0.00346    2.29404
  8 Ti   -0.00201    0.07244   -0.83579
  9 O    -0.74899    0.00310   -0.01199
 10 O     0.74335    0.00989   -0.02317
 11 O    -0.01072    0.03116   -1.00761
 12 O    -0.00214   -0.06985    0.69278
 13 Ti   -0.00065    0.00011   -1.08618
 14 Ti    0.00052   -0.06643   -1.22433
 15 O    -0.04281   -0.02560    0.24518
 16 O     0.04896   -0.01388    0.23286
 17 O     0.00956    0.04707    1.46923
 18 O     0.01149    0.13042    1.35426
 19 Ti    0.00130   -0.05348   -1.19318
 20 Ti   -0.00173   -1.48428   -1.93819
 21 O    -0.27499    0.06098    0.27593
 22 O     0.27411    0.06918    0.25620
 23 O    -0.01030    0.42955    0.40890
 24 O     0.00001    0.00215    2.00639
 25 Ti   -0.00002   -0.01154   -3.12936
 26 Ti    0.00013   -0.00033    3.25679
 27 O    -2.39040    0.00155   -1.01931
 28 O     2.39019    0.00158   -1.01931
 29 O    -0.00065    0.00879    0.85561
 30 O    -0.00039    0.00454   -1.85068
 31 Ti    0.00204    0.00172    2.30821
 32 Ti   -0.00368   -0.02832   -0.87737
 33 O    -0.79213    0.03242    0.02049
 34 O     0.78877    0.02929    0.01368
 35 O    -0.01179    0.04126   -0.98400
 36 O    -0.00096   -0.01298    0.80423
 37 Ti   -0.00270    0.10748   -1.09235
 38 Ti    0.00156    0.01971   -1.31067
 39 O     0.00626   -0.00891    0.22480
 40 O     0.00667   -0.00698    0.22343
 41 O    -0.00247   -0.02550    1.06722
 42 O    -0.00309   -0.04897    1.45364
 43 Ti    0.01077   -0.58293   -1.48248
 44 Ti   -0.00491    0.22166   -3.13257
 45 O    -0.84937    1.46174    1.09713
 46 O     0.85409    1.47172    1.08840
 47 O    -0.00187   -0.02642    0.98744
 48 O     0.00006   -0.00184    2.00787
 49 Ti   -0.00017    0.00342   -3.13601
 50 Ti    0.00014    0.00279    3.25997
 51 O    -2.38990   -0.00100   -1.01909
 52 O     2.38966   -0.00097   -1.01898
 53 O    -0.00120    0.01312    0.85145
 54 O    -0.00044   -0.00339   -1.85379
 55 Ti    0.00546    0.00076    2.30767
 56 Ti   -0.00418   -0.04484   -0.86397
 57 O    -0.79946    0.02295    0.03221
 58 O     0.79298    0.02016    0.01774
 59 O    -0.00873    0.04840   -1.01203
 60 O     0.00404    0.04293    0.68124
 61 Ti   -0.00961   -0.08836   -1.09632
 62 Ti   -0.00571    0.06017   -1.22275
 63 O    -0.01142   -0.02586    0.22980
 64 O     0.01780   -0.00892    0.21753
 65 O     0.01082   -0.03235    1.44197
 66 O     0.00078   -0.18050    1.34004
 67 Ti    0.00831    0.72236   -1.42056
 68 Ti    0.02420    1.31782   -1.62325
 69 O    -0.87677   -1.53159    0.95967
 70 O     0.86985   -1.55325    0.97292
 71 O     0.00410   -0.41996    0.33278
 72 N     0.20005   -0.18102    0.12214
 73 N    -0.37028    0.35373   -0.04498
 74 O     0.19196   -0.16843   -0.06708

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.269352    3.655367   26.112157    ( 0.0000,  0.0000,  0.0000)
  73 N      3.277886    4.209129   25.126747    ( 0.0000,  0.0000,  0.0000)
  74 O      3.193089    4.900506   24.133805    ( 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  18:08:12  -3.89   +inf  -615.668325    2      1      
iter:   2  18:11:07  -4.60  -3.80  -615.642173    2      1      
iter:   3  18:14:04  -5.12  -3.79  -615.656343    2      1      
iter:   4  18:16:59  -4.90  -4.32  -615.653993    2      1      
iter:   5  18:19:54  -5.74  -4.51  -615.656993    2      1      
iter:   6  18:22:49  -5.92  -4.58  -615.655777    2      1      
iter:   7  18:25:44  -5.93  -4.77  -615.653973    2      1      
iter:   8  18:28:39  -6.55  -4.74  -615.655158    2      1      
iter:   9  18:31:34  -7.03  -5.05  -615.655187    2      1      
iter:  10  18:34:29  -7.09  -5.11  -615.655477    2      1      
iter:  11  18:37:24  -7.37  -5.26  -615.655253    2      1      
iter:  12  18:40:19  -7.88  -5.42  -615.655238    2      1      

Converged after 12 iterations.

Dipole moment: (-48.281160, -51.054373, 1.676447) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.218306
Potential:     -812.103219
External:        +0.000000
XC:            -490.321665
Entropy (-ST):   -0.275847
Local:          +31.689263
--------------------------
Free energy:   -615.793161
Extrapolated:  -615.655238

Fermi level: -5.16723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40050    0.20257
  0   295     -5.38367    0.19933
  0   296     -4.93359    0.01959
  0   297     -4.91566    0.01661

  1   294     -5.43888    0.41689
  1   295     -5.40667    0.40729
  1   296     -4.90644    0.03050
  1   297     -4.90280    0.02949



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00592
  1 Ti   -0.00011    0.00570   -3.13646
  2 Ti    0.00011   -0.00177    3.26036
  3 O    -2.39128   -0.00037   -1.02044
  4 O     2.39105   -0.00038   -1.02039
  5 O    -0.00007   -0.00279    0.82769
  6 O    -0.00038    0.00667   -1.85445
  7 Ti    0.00324    0.00346    2.29393
  8 Ti   -0.00201    0.07245   -0.83603
  9 O    -0.74896    0.00310   -0.01200
 10 O     0.74331    0.00989   -0.02318
 11 O    -0.01072    0.03117   -1.00757
 12 O    -0.00215   -0.06979    0.69284
 13 Ti   -0.00064    0.00017   -1.08606
 14 Ti    0.00051   -0.06647   -1.22423
 15 O    -0.04284   -0.02562    0.24527
 16 O     0.04899   -0.01390    0.23296
 17 O     0.00955    0.04704    1.46911
 18 O     0.01148    0.13036    1.35435
 19 Ti    0.00124   -0.05307   -1.19221
 20 Ti   -0.00176   -1.48418   -1.93729
 21 O    -0.27498    0.06085    0.27674
 22 O     0.27413    0.06903    0.25694
 23 O    -0.01041    0.42951    0.40965
 24 O     0.00001    0.00215    2.00633
 25 Ti   -0.00002   -0.01155   -3.12961
 26 Ti    0.00013   -0.00032    3.25651
 27 O    -2.39042    0.00155   -1.01957
 28 O     2.39020    0.00158   -1.01958
 29 O    -0.00065    0.00879    0.85544
 30 O    -0.00039    0.00454   -1.85063
 31 Ti    0.00204    0.00173    2.30812
 32 Ti   -0.00368   -0.02832   -0.87766
 33 O    -0.79210    0.03242    0.02049
 34 O     0.78874    0.02929    0.01368
 35 O    -0.01179    0.04126   -0.98394
 36 O    -0.00095   -0.01295    0.80439
 37 Ti   -0.00269    0.10699   -1.09259
 38 Ti    0.00154    0.01963   -1.31067
 39 O     0.00625   -0.00888    0.22488
 40 O     0.00668   -0.00694    0.22351
 41 O    -0.00247   -0.02544    1.06754
 42 O    -0.00314   -0.04890    1.45368
 43 Ti    0.01055   -0.58301   -1.48143
 44 Ti   -0.00531    0.21898   -3.13100
 45 O    -0.84907    1.46186    1.09748
 46 O     0.85390    1.47131    1.08861
 47 O    -0.00199   -0.02617    0.98806
 48 O     0.00006   -0.00184    2.00780
 49 Ti   -0.00017    0.00343   -3.13626
 50 Ti    0.00014    0.00278    3.25969
 51 O    -2.38992   -0.00100   -1.01935
 52 O     2.38968   -0.00097   -1.01924
 53 O    -0.00121    0.01312    0.85126
 54 O    -0.00044   -0.00338   -1.85375
 55 Ti    0.00546    0.00076    2.30757
 56 Ti   -0.00417   -0.04485   -0.86422
 57 O    -0.79943    0.02294    0.03221
 58 O     0.79295    0.02015    0.01774
 59 O    -0.00873    0.04839   -1.01198
 60 O     0.00404    0.04286    0.68130
 61 Ti   -0.00960   -0.08794   -1.09666
 62 Ti   -0.00572    0.06029   -1.22276
 63 O    -0.01141   -0.02589    0.22989
 64 O     0.01779   -0.00894    0.21762
 65 O     0.01080   -0.03231    1.44202
 66 O     0.00078   -0.18052    1.34010
 67 Ti    0.00803    0.72204   -1.41929
 68 Ti    0.02423    1.31856   -1.62222
 69 O    -0.87686   -1.53173    0.96192
 70 O     0.87026   -1.55327    0.97487
 71 O     0.00393   -0.42008    0.33349
 72 N     0.20092   -0.20370    0.14095
 73 N    -0.37917    0.33704   -0.06930
 74 O     0.18736   -0.13362   -0.08643

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.271692    3.654627   26.122234    ( 0.0000,  0.0000,  0.0000)
  73 N      3.275129    4.208512   25.137560    ( 0.0000,  0.0000,  0.0000)
  74 O      3.201671    4.887549   24.135757    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:22:15  -2.79   +inf  -615.695948    3      1      
iter:   2  19:25:10  -3.46  -3.40  -615.631721    3      1      
iter:   3  19:28:04  -3.89  -3.38  -615.666862    3      1      
iter:   4  19:30:58  -3.81  -3.84  -615.652082    2      1      
iter:   5  19:33:52  -4.51  -3.90  -615.671817    3      1      
iter:   6  19:36:47  -4.78  -3.86  -615.669137    2      1      
iter:   7  19:39:42  -4.77  -3.95  -615.651758    2      1      
iter:   8  19:42:38  -5.39  -4.04  -615.661265    2      1      
iter:   9  19:45:32  -5.84  -4.48  -615.660676    2      1      
iter:  10  19:48:26  -5.94  -4.54  -615.660058    2      1      
iter:  11  19:51:19  -6.33  -4.89  -615.659631    2      1      
iter:  12  19:54:12  -6.69  -4.92  -615.659810    2      1      
iter:  13  19:57:06  -6.90  -5.10  -615.659781    2      1      
iter:  14  19:59:59  -7.09  -5.22  -615.660016    2      1      
iter:  15  20:02:52  -7.27  -5.39  -615.660112    2      1      
iter:  16  20:05:45  -7.46  -5.48  -615.659990    2      1      

Converged after 16 iterations.

Dipole moment: (-48.281922, -51.054538, 1.678570) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.239745
Potential:     -812.108979
External:        +0.000000
XC:            -490.341737
Entropy (-ST):   -0.275931
Local:          +31.688946
--------------------------
Free energy:   -615.797955
Extrapolated:  -615.659990

Fermi level: -5.16528

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.39860    0.20258
  0   295     -5.38175    0.19934
  0   296     -4.93227    0.01970
  0   297     -4.91290    0.01649

  1   294     -5.43695    0.41689
  1   295     -5.40477    0.40730
  1   296     -4.90494    0.03063
  1   297     -4.90013    0.02929



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00578
  1 Ti   -0.00011    0.00569   -3.13654
  2 Ti    0.00011   -0.00178    3.26039
  3 O    -2.39135   -0.00037   -1.02032
  4 O     2.39113   -0.00039   -1.02026
  5 O    -0.00007   -0.00278    0.82786
  6 O    -0.00038    0.00667   -1.85443
  7 Ti    0.00324    0.00348    2.29416
  8 Ti   -0.00200    0.07243   -0.83591
  9 O    -0.74899    0.00312   -0.01198
 10 O     0.74335    0.00990   -0.02316
 11 O    -0.01072    0.03116   -1.00763
 12 O    -0.00215   -0.06971    0.69283
 13 Ti   -0.00064    0.00041   -1.08561
 14 Ti    0.00050   -0.06650   -1.22343
 15 O    -0.04270   -0.02564    0.24521
 16 O     0.04886   -0.01391    0.23288
 17 O     0.00950    0.04722    1.46851
 18 O     0.01150    0.13012    1.35401
 19 Ti    0.00119   -0.05272   -1.19316
 20 Ti   -0.00199   -1.48159   -1.93640
 21 O    -0.27489    0.06063    0.27603
 22 O     0.27402    0.06881    0.25617
 23 O    -0.01046    0.42903    0.40967
 24 O     0.00001    0.00215    2.00619
 25 Ti   -0.00002   -0.01157   -3.12970
 26 Ti    0.00013   -0.00033    3.25654
 27 O    -2.39049    0.00155   -1.01945
 28 O     2.39028    0.00158   -1.01945
 29 O    -0.00065    0.00878    0.85563
 30 O    -0.00039    0.00453   -1.85061
 31 Ti    0.00204    0.00169    2.30832
 32 Ti   -0.00368   -0.02833   -0.87764
 33 O    -0.79214    0.03242    0.02049
 34 O     0.78877    0.02930    0.01369
 35 O    -0.01179    0.04126   -0.98406
 36 O    -0.00094   -0.01291    0.80457
 37 Ti   -0.00269    0.10621   -1.09233
 38 Ti    0.00154    0.01952   -1.30991
 39 O     0.00647   -0.00887    0.22484
 40 O     0.00647   -0.00693    0.22345
 41 O    -0.00259   -0.02520    1.06863
 42 O    -0.00316   -0.04872    1.45322
 43 Ti    0.01023   -0.58213   -1.48108
 44 Ti   -0.00357    0.20245   -3.12624
 45 O    -0.84975    1.46291    1.09438
 46 O     0.85381    1.47065    1.08648
 47 O    -0.00120   -0.02584    0.98703
 48 O     0.00006   -0.00184    2.00764
 49 Ti   -0.00017    0.00346   -3.13635
 50 Ti    0.00014    0.00279    3.25972
 51 O    -2.38999   -0.00100   -1.01923
 52 O     2.38975   -0.00097   -1.01912
 53 O    -0.00121    0.01311    0.85143
 54 O    -0.00044   -0.00338   -1.85373
 55 Ti    0.00546    0.00077    2.30774
 56 Ti   -0.00417   -0.04480   -0.86410
 57 O    -0.79946    0.02293    0.03220
 58 O     0.79299    0.02014    0.01773
 59 O    -0.00873    0.04841   -1.01207
 60 O     0.00404    0.04279    0.68124
 61 Ti   -0.00960   -0.08750   -1.09649
 62 Ti   -0.00572    0.06043   -1.22215
 63 O    -0.01118   -0.02588    0.22988
 64 O     0.01757   -0.00893    0.21757
 65 O     0.01077   -0.03241    1.44201
 66 O     0.00081   -0.18047    1.33986
 67 Ti    0.00711    0.72091   -1.41948
 68 Ti    0.02455    1.31885   -1.62296
 69 O    -0.87690   -1.53147    0.96321
 70 O     0.87173   -1.55484    0.97598
 71 O     0.00378   -0.41989    0.33357
 72 N     0.16029   -0.18097    0.15116
 73 N    -0.29351    0.30266   -0.13746
 74 O     0.14893   -0.16198    0.00203

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.274015    3.653985   26.133223    ( 0.0000,  0.0000,  0.0000)
  73 N      3.273595    4.206710   25.148254    ( 0.0000,  0.0000,  0.0000)
  74 O      3.210197    4.873506   24.138560    ( 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  20:31:58  -2.78   +inf  -615.701928    3      1      
iter:   2  20:34:55  -3.48  -3.38  -615.635272    3      1      
iter:   3  20:37:51  -3.92  -3.36  -615.672446    3      1      
iter:   4  20:40:49  -3.78  -3.79  -615.655821    3      1      
iter:   5  20:43:44  -4.55  -3.89  -615.674989    3      1      
iter:   6  20:46:39  -4.79  -3.89  -615.671836    2      1      
iter:   7  20:49:35  -4.76  -4.00  -615.656472    2      1      
iter:   8  20:52:32  -5.39  -4.07  -615.665136    2      1      
iter:   9  20:55:28  -5.86  -4.49  -615.663741    2      1      
iter:  10  20:58:24  -5.99  -4.69  -615.664185    2      1      
iter:  11  21:01:20  -6.53  -4.90  -615.663822    2      1      
iter:  12  21:04:16  -6.75  -5.08  -615.663870    2      1      
iter:  13  21:07:10  -6.95  -5.21  -615.663934    2      1      
iter:  14  21:10:04  -7.25  -5.33  -615.664076    2      1      
iter:  15  21:12:58  -7.37  -5.42  -615.664122    2      1      
iter:  16  21:15:52  -7.59  -5.45  -615.664104    2      1      

Converged after 16 iterations.

Dipole moment: (-48.282347, -51.054641, 1.678952) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.262660
Potential:     -812.114633
External:        +0.000000
XC:            -490.361627
Entropy (-ST):   -0.275881
Local:          +31.687437
--------------------------
Free energy:   -615.802045
Extrapolated:  -615.664104

Fermi level: -5.16476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.39805    0.20257
  0   295     -5.38130    0.19935
  0   296     -4.93219    0.01978
  0   297     -4.91160    0.01637

  1   294     -5.43656    0.41692
  1   295     -5.40428    0.40732
  1   296     -4.90493    0.03078
  1   297     -4.89868    0.02903



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00612
  1 Ti   -0.00011    0.00569   -3.13621
  2 Ti    0.00011   -0.00178    3.26078
  3 O    -2.39130   -0.00037   -1.02021
  4 O     2.39108   -0.00038   -1.02016
  5 O    -0.00007   -0.00277    0.82776
  6 O    -0.00038    0.00667   -1.85465
  7 Ti    0.00324    0.00349    2.29430
  8 Ti   -0.00200    0.07241   -0.83567
  9 O    -0.74903    0.00312   -0.01202
 10 O     0.74339    0.00990   -0.02319
 11 O    -0.01072    0.03116   -1.00783
 12 O    -0.00215   -0.06957    0.69265
 13 Ti   -0.00064    0.00061   -1.08525
 14 Ti    0.00049   -0.06651   -1.22288
 15 O    -0.04263   -0.02570    0.24506
 16 O     0.04880   -0.01397    0.23273
 17 O     0.00946    0.04733    1.46774
 18 O     0.01152    0.12991    1.35335
 19 Ti    0.00122   -0.05251   -1.19342
 20 Ti   -0.00213   -1.47961   -1.93551
 21 O    -0.27490    0.06021    0.27582
 22 O     0.27401    0.06834    0.25599
 23 O    -0.01045    0.42844    0.40937
 24 O     0.00001    0.00215    2.00655
 25 Ti   -0.00002   -0.01159   -3.12939
 26 Ti    0.00013   -0.00033    3.25692
 27 O    -2.39044    0.00155   -1.01934
 28 O     2.39023    0.00158   -1.01934
 29 O    -0.00065    0.00878    0.85554
 30 O    -0.00039    0.00453   -1.85083
 31 Ti    0.00204    0.00168    2.30845
 32 Ti   -0.00367   -0.02832   -0.87747
 33 O    -0.79218    0.03243    0.02046
 34 O     0.78881    0.02931    0.01365
 35 O    -0.01179    0.04126   -0.98425
 36 O    -0.00094   -0.01284    0.80464
 37 Ti   -0.00268    0.10525   -1.09241
 38 Ti    0.00153    0.01950   -1.30929
 39 O     0.00661   -0.00879    0.22470
 40 O     0.00633   -0.00685    0.22329
 41 O    -0.00266   -0.02490    1.06972
 42 O    -0.00315   -0.04845    1.45264
 43 Ti    0.01018   -0.58099   -1.48054
 44 Ti   -0.00289    0.18830   -3.12026
 45 O    -0.85002    1.46335    1.09082
 46 O     0.85342    1.47016    1.08435
 47 O     0.00031   -0.02507    0.98555
 48 O     0.00006   -0.00185    2.00798
 49 Ti   -0.00017    0.00349   -3.13603
 50 Ti    0.00014    0.00279    3.26010
 51 O    -2.38994   -0.00100   -1.01913
 52 O     2.38970   -0.00097   -1.01901
 53 O    -0.00121    0.01311    0.85132
 54 O    -0.00044   -0.00338   -1.85394
 55 Ti    0.00546    0.00078    2.30789
 56 Ti   -0.00417   -0.04479   -0.86383
 57 O    -0.79950    0.02292    0.03217
 58 O     0.79303    0.02013    0.01771
 59 O    -0.00873    0.04840   -1.01224
 60 O     0.00404    0.04264    0.68106
 61 Ti   -0.00960   -0.08686   -1.09661
 62 Ti   -0.00573    0.06046   -1.22172
 63 O    -0.01101   -0.02589    0.22981
 64 O     0.01740   -0.00895    0.21749
 65 O     0.01075   -0.03259    1.44186
 66 O     0.00082   -0.18053    1.33951
 67 Ti    0.00679    0.71967   -1.41902
 68 Ti    0.02477    1.31946   -1.62293
 69 O    -0.87727   -1.53102    0.96463
 70 O     0.87321   -1.55636    0.97842
 71 O     0.00390   -0.41992    0.33343
 72 N     0.14529   -0.20649    0.25100
 73 N    -0.23128    0.27596   -0.18722
 74 O     0.10842   -0.13989    0.04799

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.275851    3.653353   26.145827    ( 0.0000,  0.0000,  0.0000)
  73 N      3.274374    4.203061   25.158335    ( 0.0000,  0.0000,  0.0000)
  74 O      3.217651    4.859846   24.142020    ( 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  21:52:10  -2.82   +inf  -615.681245    3      1      
iter:   2  21:55:04  -3.60  -3.61  -615.655636    3      1      
iter:   3  21:57:59  -3.97  -3.60  -615.683367    2      1      
iter:   4  22:00:53  -3.82  -3.66  -615.667927    3      1      
iter:   5  22:03:47  -4.72  -4.14  -615.664678    3      1      
iter:   6  22:06:42  -4.82  -4.22  -615.665694    2      1      
iter:   7  22:09:38  -4.87  -4.32  -615.666974    2      1      
iter:   8  22:12:35  -5.43  -4.53  -615.667004    2      1      
iter:   9  22:15:31  -6.02  -4.64  -615.666492    2      1      
iter:  10  22:18:27  -6.29  -4.71  -615.667597    2      1      
iter:  11  22:21:21  -6.53  -4.75  -615.666411    2      1      
iter:  12  22:24:15  -6.86  -4.99  -615.666494    2      1      
iter:  13  22:27:08  -7.26  -5.14  -615.666497    2      1      
iter:  14  22:30:01  -7.53  -5.25  -615.666715    2      1      

Converged after 14 iterations.

Dipole moment: (-48.282020, -51.055132, 1.676976) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.119906
Potential:     -811.995313
External:        +0.000000
XC:            -490.338793
Entropy (-ST):   -0.276070
Local:          +31.685520
--------------------------
Free energy:   -615.804750
Extrapolated:  -615.666715

Fermi level: -5.16649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.39947    0.20251
  0   295     -5.38293    0.19934
  0   296     -4.93397    0.01979
  0   297     -4.91304    0.01633

  1   294     -5.43835    0.41694
  1   295     -5.40584    0.40726
  1   296     -4.90688    0.03084
  1   297     -4.89990    0.02890



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00650
  1 Ti   -0.00011    0.00568   -3.13525
  2 Ti    0.00011   -0.00179    3.26142
  3 O    -2.39127   -0.00037   -1.01985
  4 O     2.39105   -0.00038   -1.01979
  5 O    -0.00007   -0.00277    0.82800
  6 O    -0.00038    0.00666   -1.85482
  7 Ti    0.00324    0.00347    2.29497
  8 Ti   -0.00200    0.07242   -0.83466
  9 O    -0.74895    0.00312   -0.01186
 10 O     0.74331    0.00990   -0.02303
 11 O    -0.01072    0.03116   -1.00814
 12 O    -0.00216   -0.06935    0.69230
 13 Ti   -0.00064    0.00080   -1.08471
 14 Ti    0.00048   -0.06652   -1.22217
 15 O    -0.04260   -0.02579    0.24475
 16 O     0.04878   -0.01406    0.23242
 17 O     0.00942    0.04739    1.46652
 18 O     0.01153    0.12975    1.35184
 19 Ti    0.00123   -0.05218   -1.19312
 20 Ti   -0.00210   -1.47822   -1.93492
 21 O    -0.27500    0.05968    0.27535
 22 O     0.27414    0.06775    0.25548
 23 O    -0.01049    0.42775    0.40810
 24 O     0.00001    0.00214    2.00694
 25 Ti   -0.00002   -0.01162   -3.12844
 26 Ti    0.00013   -0.00032    3.25756
 27 O    -2.39041    0.00154   -1.01898
 28 O     2.39020    0.00157   -1.01898
 29 O    -0.00065    0.00877    0.85580
 30 O    -0.00038    0.00453   -1.85102
 31 Ti    0.00204    0.00170    2.30917
 32 Ti   -0.00367   -0.02829   -0.87650
 33 O    -0.79210    0.03244    0.02063
 34 O     0.78874    0.02932    0.01383
 35 O    -0.01178    0.04127   -0.98448
 36 O    -0.00093   -0.01277    0.80454
 37 Ti   -0.00267    0.10406   -1.09262
 38 Ti    0.00151    0.01949   -1.30855
 39 O     0.00673   -0.00866    0.22436
 40 O     0.00622   -0.00671    0.22295
 41 O    -0.00271   -0.02458    1.07023
 42 O    -0.00321   -0.04809    1.45132
 43 Ti    0.01013   -0.57980   -1.47976
 44 Ti   -0.00393    0.17830   -3.11357
 45 O    -0.84973    1.46329    1.08666
 46 O     0.85308    1.46988    1.08143
 47 O     0.00194   -0.02398    0.98263
 48 O     0.00006   -0.00185    2.00836
 49 Ti   -0.00017    0.00353   -3.13507
 50 Ti    0.00014    0.00280    3.26075
 51 O    -2.38992   -0.00100   -1.01876
 52 O     2.38968   -0.00096   -1.01865
 53 O    -0.00121    0.01311    0.85155
 54 O    -0.00044   -0.00337   -1.85412
 55 Ti    0.00546    0.00077    2.30862
 56 Ti   -0.00417   -0.04480   -0.86279
 57 O    -0.79943    0.02291    0.03235
 58 O     0.79296    0.02012    0.01789
 59 O    -0.00873    0.04838   -1.01251
 60 O     0.00403    0.04236    0.68074
 61 Ti   -0.00959   -0.08597   -1.09689
 62 Ti   -0.00574    0.06048   -1.22112
 63 O    -0.01084   -0.02593    0.22956
 64 O     0.01725   -0.00900    0.21724
 65 O     0.01071   -0.03281    1.44111
 66 O     0.00082   -0.18071    1.33833
 67 Ti    0.00683    0.71814   -1.41749
 68 Ti    0.02492    1.32042   -1.62186
 69 O    -0.87811   -1.53095    0.96597
 70 O     0.87485   -1.55771    0.98160
 71 O     0.00405   -0.42009    0.33238
 72 N     0.13159   -0.20462    0.17373
 73 N    -0.24612    0.23971   -0.17348
 74 O     0.07741   -0.09084    0.03381

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.279991    3.650628   26.158162    ( 0.0000,  0.0000,  0.0000)
  73 N      3.269214    4.202109   25.170234    ( 0.0000,  0.0000,  0.0000)
  74 O      3.228375    4.843396   24.144350    ( 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  23:28:43  -2.61   +inf  -615.684673    3      1      
iter:   2  23:31:37  -3.30  -3.56  -615.658050    3      1      
iter:   3  23:34:31  -3.62  -3.55  -615.690334    2      1      
iter:   4  23:37:25  -3.58  -3.57  -615.670905    3      1      
iter:   5  23:40:20  -4.37  -4.01  -615.664078    3      1      
iter:   6  23:43:14  -4.57  -3.99  -615.665761    2      1      
iter:   7  23:46:07  -4.59  -4.08  -615.668586    2      1      
iter:   8  23:49:00  -5.11  -4.41  -615.670004    2      1      
iter:   9  23:51:54  -5.63  -4.45  -615.669119    2      1      
iter:  10  23:54:47  -5.96  -4.57  -615.669825    2      1      
iter:  11  23:57:42  -6.12  -4.67  -615.668525    2      1      
iter:  12  00:00:38  -6.42  -4.86  -615.668563    2      1      
iter:  13  00:03:34  -6.79  -5.01  -615.668528    2      1      
iter:  14  00:06:31  -7.02  -5.14  -615.668838    2      1      
iter:  15  00:09:27  -7.29  -5.22  -615.668641    2      1      
iter:  16  00:12:23  -7.44  -5.30  -615.668706    2      1      

Converged after 16 iterations.

Dipole moment: (-48.283522, -51.054653, 1.674048) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +654.902162
Potential:     -811.807443
External:        +0.000000
XC:            -490.309992
Entropy (-ST):   -0.276878
Local:          +31.685006
--------------------------
Free energy:   -615.807145
Extrapolated:  -615.668706

Fermi level: -5.16955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40234    0.20248
  0   295     -5.38569    0.19927
  0   296     -4.93780    0.01993
  0   297     -4.91557    0.01625

  1   294     -5.44104    0.41685
  1   295     -5.40865    0.40717
  1   296     -4.91056    0.03102
  1   297     -4.90251    0.02877



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00575
  1 Ti   -0.00011    0.00568   -3.13598
  2 Ti    0.00011   -0.00178    3.26078
  3 O    -2.39110   -0.00037   -1.02036
  4 O     2.39088   -0.00038   -1.02031
  5 O    -0.00007   -0.00276    0.82728
  6 O    -0.00038    0.00666   -1.85503
  7 Ti    0.00324    0.00348    2.29455
  8 Ti   -0.00200    0.07243   -0.83450
  9 O    -0.74899    0.00312   -0.01221
 10 O     0.74334    0.00991   -0.02338
 11 O    -0.01072    0.03115   -1.00861
 12 O    -0.00215   -0.06919    0.69163
 13 Ti   -0.00064    0.00107   -1.08364
 14 Ti    0.00047   -0.06648   -1.22042
 15 O    -0.04238   -0.02584    0.24458
 16 O     0.04857   -0.01409    0.23223
 17 O     0.00939    0.04752    1.46520
 18 O     0.01155    0.12942    1.35077
 19 Ti    0.00118   -0.05148   -1.19179
 20 Ti   -0.00224   -1.47592   -1.93186
 21 O    -0.27516    0.05934    0.27530
 22 O     0.27423    0.06737    0.25542
 23 O    -0.01050    0.42717    0.40744
 24 O     0.00001    0.00214    2.00620
 25 Ti   -0.00002   -0.01165   -3.12918
 26 Ti    0.00013   -0.00033    3.25693
 27 O    -2.39024    0.00155   -1.01949
 28 O     2.39002    0.00158   -1.01949
 29 O    -0.00065    0.00876    0.85507
 30 O    -0.00038    0.00453   -1.85122
 31 Ti    0.00204    0.00171    2.30875
 32 Ti   -0.00368   -0.02828   -0.87638
 33 O    -0.79214    0.03244    0.02028
 34 O     0.78877    0.02932    0.01347
 35 O    -0.01179    0.04127   -0.98502
 36 O    -0.00094   -0.01271    0.80403
 37 Ti   -0.00267    0.10286   -1.09205
 38 Ti    0.00150    0.01937   -1.30686
 39 O     0.00693   -0.00860    0.22421
 40 O     0.00602   -0.00665    0.22278
 41 O    -0.00271   -0.02426    1.07086
 42 O    -0.00328   -0.04781    1.45020
 43 Ti    0.00988   -0.57870   -1.47655
 44 Ti   -0.00323    0.16110   -3.10589
 45 O    -0.85099    1.46430    1.08321
 46 O     0.85278    1.46896    1.07988
 47 O     0.00312   -0.02345    0.98071
 48 O     0.00006   -0.00185    2.00761
 49 Ti   -0.00017    0.00356   -3.13581
 50 Ti    0.00014    0.00280    3.26010
 51 O    -2.38974   -0.00100   -1.01927
 52 O     2.38950   -0.00097   -1.01916
 53 O    -0.00121    0.01309    0.85083
 54 O    -0.00044   -0.00337   -1.85433
 55 Ti    0.00546    0.00075    2.30820
 56 Ti   -0.00417   -0.04480   -0.86262
 57 O    -0.79947    0.02289    0.03200
 58 O     0.79299    0.02010    0.01754
 59 O    -0.00873    0.04838   -1.01299
 60 O     0.00404    0.04222    0.68004
 61 Ti   -0.00961   -0.08520   -1.09640
 62 Ti   -0.00574    0.06053   -1.21961
 63 O    -0.01060   -0.02594    0.22945
 64 O     0.01702   -0.00900    0.21711
 65 O     0.01074   -0.03291    1.44058
 66 O     0.00083   -0.18062    1.33745
 67 Ti    0.00610    0.71646   -1.41548
 68 Ti    0.02526    1.32181   -1.62135
 69 O    -0.87833   -1.53027    0.96800
 70 O     0.87638   -1.55924    0.98304
 71 O     0.00391   -0.42000    0.33209
 72 N     0.04884   -0.07058    0.01829
 73 N    -0.09857    0.01102   -0.15479
 74 O     0.01449   -0.03095    0.07061

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.281574    3.649225   26.170288    ( 0.0000,  0.0000,  0.0000)
  73 N      3.268705    4.196213   25.179007    ( 0.0000,  0.0000,  0.0000)
  74 O      3.237103    4.827748   24.148817    ( 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  01:02:10  -2.78   +inf  -615.704429    3      1      
iter:   2  01:05:06  -3.54  -3.39  -615.643825    3      1      
iter:   3  01:08:00  -3.98  -3.37  -615.682240    3      1      
iter:   4  01:10:55  -3.71  -3.68  -615.664497    3      1      
iter:   5  01:13:50  -4.63  -4.02  -615.674418    3      1      
iter:   6  01:16:45  -4.76  -4.05  -615.670435    2      1      
iter:   7  01:19:38  -4.77  -4.28  -615.666176    2      1      
iter:   8  01:22:32  -5.41  -4.32  -615.669507    2      1      
iter:   9  01:25:25  -5.86  -4.55  -615.669325    2      1      
iter:  10  01:28:19  -6.12  -4.65  -615.669483    2      1      
iter:  11  01:31:13  -6.51  -4.79  -615.668669    2      1      
iter:  12  01:34:07  -6.60  -4.93  -615.668709    2      1      
iter:  13  01:37:01  -7.28  -5.21  -615.668767    1      1      
iter:  14  01:39:54  -7.35  -5.26  -615.668739    2      1      
iter:  15  01:42:47  -7.43  -5.31  -615.669013    2      1      

Converged after 15 iterations.

Dipole moment: (-48.283888, -51.054644, 1.669784) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +654.858604
Potential:     -811.759217
External:        +0.000000
XC:            -490.315768
Entropy (-ST):   -0.276624
Local:          +31.685681
--------------------------
Free energy:   -615.807325
Extrapolated:  -615.669013

Fermi level: -5.17324

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40589    0.20246
  0   295     -5.38949    0.19930
  0   296     -4.94138    0.01991
  0   297     -4.91892    0.01620

  1   294     -5.44502    0.41692
  1   295     -5.41237    0.40718
  1   296     -4.91415    0.03099
  1   297     -4.90578    0.02866



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00638
  1 Ti   -0.00011    0.00567   -3.13530
  2 Ti    0.00011   -0.00179    3.26107
  3 O    -2.39108   -0.00037   -1.02003
  4 O     2.39086   -0.00038   -1.01998
  5 O    -0.00007   -0.00276    0.82741
  6 O    -0.00038    0.00665   -1.85513
  7 Ti    0.00324    0.00350    2.29523
  8 Ti   -0.00200    0.07239   -0.83390
  9 O    -0.74898    0.00313   -0.01213
 10 O     0.74334    0.00992   -0.02330
 11 O    -0.01071    0.03114   -1.00892
 12 O    -0.00216   -0.06903    0.69133
 13 Ti   -0.00064    0.00132   -1.08273
 14 Ti    0.00046   -0.06651   -1.21910
 15 O    -0.04230   -0.02590    0.24441
 16 O     0.04849   -0.01415    0.23207
 17 O     0.00937    0.04771    1.46404
 18 O     0.01159    0.12929    1.34967
 19 Ti    0.00120   -0.05100   -1.19105
 20 Ti   -0.00203   -1.47426   -1.92991
 21 O    -0.27539    0.05882    0.27506
 22 O     0.27438    0.06680    0.25524
 23 O    -0.01044    0.42678    0.40706
 24 O     0.00001    0.00214    2.00683
 25 Ti   -0.00002   -0.01167   -3.12852
 26 Ti    0.00013   -0.00033    3.25721
 27 O    -2.39021    0.00155   -1.01916
 28 O     2.39000    0.00158   -1.01916
 29 O    -0.00065    0.00875    0.85522
 30 O    -0.00038    0.00453   -1.85134
 31 Ti    0.00204    0.00167    2.30940
 32 Ti   -0.00368   -0.02829   -0.87591
 33 O    -0.79213    0.03244    0.02034
 34 O     0.78876    0.02933    0.01353
 35 O    -0.01178    0.04127   -0.98530
 36 O    -0.00094   -0.01263    0.80402
 37 Ti   -0.00267    0.10183   -1.09155
 38 Ti    0.00150    0.01923   -1.30563
 39 O     0.00710   -0.00852    0.22408
 40 O     0.00586   -0.00658    0.22263
 41 O    -0.00275   -0.02398    1.07236
 42 O    -0.00323   -0.04755    1.44918
 43 Ti    0.00956   -0.57833   -1.47493
 44 Ti   -0.00208    0.14976   -3.09183
 45 O    -0.85147    1.46477    1.08008
 46 O     0.85287    1.46938    1.07849
 47 O     0.00466   -0.02265    0.97965
 48 O     0.00006   -0.00186    2.00822
 49 Ti   -0.00017    0.00359   -3.13515
 50 Ti    0.00014    0.00280    3.26039
 51 O    -2.38972   -0.00100   -1.01895
 52 O     2.38947   -0.00097   -1.01884
 53 O    -0.00121    0.01309    0.85095
 54 O    -0.00044   -0.00336   -1.85443
 55 Ti    0.00546    0.00077    2.30884
 56 Ti   -0.00417   -0.04475   -0.86202
 57 O    -0.79946    0.02288    0.03205
 58 O     0.79299    0.02009    0.01759
 59 O    -0.00873    0.04838   -1.01327
 60 O     0.00404    0.04205    0.67975
 61 Ti   -0.00961   -0.08454   -1.09607
 62 Ti   -0.00574    0.06070   -1.21855
 63 O    -0.01038   -0.02595    0.22936
 64 O     0.01680   -0.00900    0.21702
 65 O     0.01075   -0.03313    1.44021
 66 O     0.00084   -0.18077    1.33663
 67 Ti    0.00593    0.71572   -1.41408
 68 Ti    0.02539    1.32319   -1.62078
 69 O    -0.87919   -1.53061    0.96983
 70 O     0.87766   -1.56074    0.98613
 71 O     0.00403   -0.42033    0.33188
 72 N     0.02953    0.01027    0.01675
 73 N    -0.04646   -0.07571    0.00302
 74 O     0.02889   -0.01352   -0.00150

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.283661    3.647843   26.183510    ( 0.0000,  0.0000,  0.0000)
  73 N      3.267240    4.189849   25.188654    ( 0.0000,  0.0000,  0.0000)
  74 O      3.247059    4.811135   24.152800    ( 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  03:21:08  -2.72   +inf  -615.686562    3      1      
iter:   2  03:24:02  -3.49  -3.56  -615.658001    3      1      
iter:   3  03:26:56  -3.84  -3.55  -615.689352    2      1      
iter:   4  03:29:52  -3.70  -3.60  -615.671564    3      1      
iter:   5  03:32:49  -4.57  -4.07  -615.666508    3      1      
iter:   6  03:35:44  -4.72  -4.12  -615.667804    2      1      
iter:   7  03:38:38  -4.73  -4.20  -615.669569    2      1      
iter:   8  03:41:33  -5.32  -4.49  -615.670039    2      1      
iter:   9  03:44:26  -5.84  -4.56  -615.669477    2      1      
iter:  10  03:47:19  -6.13  -4.66  -615.670670    2      1      
iter:  11  03:50:12  -6.29  -4.69  -615.669233    2      1      
iter:  12  03:53:06  -6.63  -4.87  -615.669259    2      1      
iter:  13  03:56:00  -7.05  -5.00  -615.669231    2      1      
iter:  14  03:58:54  -7.18  -5.14  -615.669446    2      1      
iter:  15  04:01:48  -7.58  -5.24  -615.669389    2      1      

Converged after 15 iterations.

Dipole moment: (-48.284167, -51.055380, 1.667132) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +654.752596
Potential:     -811.668117
External:        +0.000000
XC:            -490.300894
Entropy (-ST):   -0.277348
Local:          +31.685700
--------------------------
Free energy:   -615.808063
Extrapolated:  -615.669389

Fermi level: -5.17600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40839    0.20241
  0   295     -5.39190    0.19922
  0   296     -4.94418    0.01992
  0   297     -4.92202    0.01625

  1   294     -5.44738    0.41682
  1   295     -5.41481    0.40708
  1   296     -4.91695    0.03100
  1   297     -4.90885    0.02875



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00580
  1 Ti   -0.00011    0.00567   -3.13550
  2 Ti    0.00011   -0.00178    3.26107
  3 O    -2.39090   -0.00037   -1.02025
  4 O     2.39068   -0.00038   -1.02019
  5 O    -0.00007   -0.00275    0.82720
  6 O    -0.00038    0.00665   -1.85535
  7 Ti    0.00324    0.00348    2.29482
  8 Ti   -0.00200    0.07244   -0.83377
  9 O    -0.74892    0.00313   -0.01231
 10 O     0.74328    0.00991   -0.02348
 11 O    -0.01071    0.03115   -1.00927
 12 O    -0.00215   -0.06883    0.69100
 13 Ti   -0.00064    0.00155   -1.08268
 14 Ti    0.00045   -0.06650   -1.21873
 15 O    -0.04223   -0.02598    0.24411
 16 O     0.04842   -0.01423    0.23177
 17 O     0.00934    0.04779    1.46310
 18 O     0.01160    0.12909    1.34853
 19 Ti    0.00121   -0.05064   -1.19027
 20 Ti   -0.00179   -1.47265   -1.92922
 21 O    -0.27547    0.05839    0.27482
 22 O     0.27441    0.06632    0.25499
 23 O    -0.01039    0.42611    0.40640
 24 O     0.00001    0.00214    2.00625
 25 Ti   -0.00002   -0.01168   -3.12873
 26 Ti    0.00013   -0.00032    3.25723
 27 O    -2.39003    0.00155   -1.01937
 28 O     2.38981    0.00158   -1.01938
 29 O    -0.00065    0.00875    0.85504
 30 O    -0.00038    0.00453   -1.85156
 31 Ti    0.00205    0.00174    2.30905
 32 Ti   -0.00368   -0.02825   -0.87583
 33 O    -0.79208    0.03246    0.02020
 34 O     0.78872    0.02934    0.01339
 35 O    -0.01178    0.04128   -0.98562
 36 O    -0.00094   -0.01257    0.80398
 37 Ti   -0.00265    0.10051   -1.09227
 38 Ti    0.00148    0.01921   -1.30524
 39 O     0.00728   -0.00841    0.22374
 40 O     0.00569   -0.00646    0.22229
 41 O    -0.00275   -0.02365    1.07304
 42 O    -0.00330   -0.04721    1.44810
 43 Ti    0.00938   -0.57698   -1.47366
 44 Ti   -0.00396    0.13998   -3.08428
 45 O    -0.85113    1.46410    1.07579
 46 O     0.85206    1.46860    1.07637
 47 O     0.00663   -0.02178    0.97729
 48 O     0.00006   -0.00186    2.00765
 49 Ti   -0.00017    0.00361   -3.13535
 50 Ti    0.00014    0.00279    3.26040
 51 O    -2.38954   -0.00100   -1.01916
 52 O     2.38929   -0.00097   -1.01904
 53 O    -0.00121    0.01308    0.85074
 54 O    -0.00044   -0.00337   -1.85465
 55 Ti    0.00546    0.00072    2.30850
 56 Ti   -0.00417   -0.04481   -0.86186
 57 O    -0.79942    0.02286    0.03192
 58 O     0.79294    0.02007    0.01746
 59 O    -0.00873    0.04836   -1.01360
 60 O     0.00404    0.04181    0.67943
 61 Ti   -0.00962   -0.08359   -1.09691
 62 Ti   -0.00574    0.06070   -1.21834
 63 O    -0.01017   -0.02598    0.22909
 64 O     0.01661   -0.00904    0.21675
 65 O     0.01074   -0.03335    1.43975
 66 O     0.00083   -0.18088    1.33571
 67 Ti    0.00609    0.71407   -1.41232
 68 Ti    0.02552    1.32438   -1.62003
 69 O    -0.87990   -1.53021    0.97196
 70 O     0.87903   -1.56174    0.98946
 71 O     0.00412   -0.42032    0.33116
 72 N    -0.00581    0.08144   -0.12295
 73 N     0.00508   -0.16631    0.10132
 74 O    -0.02495    0.06433   -0.00717

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.284669    3.646955   26.195405    ( 0.0000,  0.0000,  0.0000)
  73 N      3.266971    4.182304   25.196889    ( 0.0000,  0.0000,  0.0000)
  74 O      3.255809    4.795955   24.157163    ( 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  04:40:52  -2.80   +inf  -615.700898    3      1      
iter:   2  04:43:46  -3.58  -3.42  -615.644576    3      1      
iter:   3  04:46:40  -4.04  -3.40  -615.679340    3      1      
iter:   4  04:49:34  -3.78  -3.74  -615.664312    3      1      
iter:   5  04:52:29  -4.70  -4.03  -615.674281    3      1      
iter:   6  04:55:23  -4.83  -4.08  -615.670602    2      1      
iter:   7  04:58:17  -4.84  -4.32  -615.666155    2      1      
iter:   8  05:01:12  -5.48  -4.34  -615.669545    2      1      
iter:   9  05:04:07  -5.94  -4.59  -615.669422    2      1      
iter:  10  05:07:00  -6.17  -4.68  -615.669593    2      1      
iter:  11  05:09:54  -6.58  -4.83  -615.668833    2      1      
iter:  12  05:12:49  -6.67  -4.98  -615.668839    2      1      
iter:  13  05:15:43  -7.31  -5.23  -615.668886    2      1      
iter:  14  05:18:36  -7.41  -5.28  -615.668884    2      1      

Converged after 14 iterations.

Dipole moment: (-48.284413, -51.056272, 1.665454) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +654.727918
Potential:     -811.639393
External:        +0.000000
XC:            -490.305272
Entropy (-ST):   -0.277476
Local:          +31.686601
--------------------------
Free energy:   -615.807622
Extrapolated:  -615.668884

Fermi level: -5.17767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41000    0.20240
  0   295     -5.39350    0.19921
  0   296     -4.94576    0.01990
  0   297     -4.92380    0.01627

  1   294     -5.44898    0.41680
  1   295     -5.41642    0.40705
  1   296     -4.91859    0.03099
  1   297     -4.91051    0.02874



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00560
  1 Ti   -0.00011    0.00566   -3.13580
  2 Ti    0.00011   -0.00178    3.26072
  3 O    -2.39082   -0.00037   -1.02035
  4 O     2.39059   -0.00038   -1.02030
  5 O    -0.00007   -0.00274    0.82703
  6 O    -0.00038    0.00665   -1.85524
  7 Ti    0.00324    0.00348    2.29471
  8 Ti   -0.00200    0.07242   -0.83392
  9 O    -0.74893    0.00314   -0.01243
 10 O     0.74329    0.00992   -0.02360
 11 O    -0.01071    0.03115   -1.00947
 12 O    -0.00216   -0.06867    0.69077
 13 Ti   -0.00063    0.00177   -1.08205
 14 Ti    0.00043   -0.06658   -1.21773
 15 O    -0.04216   -0.02605    0.24398
 16 O     0.04836   -0.01429    0.23164
 17 O     0.00931    0.04791    1.46206
 18 O     0.01163    0.12890    1.34788
 19 Ti    0.00122   -0.05018   -1.18924
 20 Ti   -0.00150   -1.47119   -1.92761
 21 O    -0.27561    0.05797    0.27504
 22 O     0.27450    0.06584    0.25526
 23 O    -0.01029    0.42555    0.40680
 24 O     0.00001    0.00214    2.00606
 25 Ti   -0.00002   -0.01169   -3.12905
 26 Ti    0.00013   -0.00032    3.25688
 27 O    -2.38994    0.00155   -1.01948
 28 O     2.38973    0.00158   -1.01948
 29 O    -0.00065    0.00874    0.85490
 30 O    -0.00038    0.00453   -1.85145
 31 Ti    0.00205    0.00174    2.30893
 32 Ti   -0.00368   -0.02825   -0.87609
 33 O    -0.79209    0.03247    0.02007
 34 O     0.78873    0.02935    0.01326
 35 O    -0.01178    0.04128   -0.98582
 36 O    -0.00094   -0.01248    0.80405
 37 Ti   -0.00264    0.09949   -1.09212
 38 Ti    0.00147    0.01910   -1.30438
 39 O     0.00746   -0.00832    0.22363
 40 O     0.00552   -0.00637    0.22217
 41 O    -0.00277   -0.02335    1.07462
 42 O    -0.00328   -0.04698    1.44742
 43 Ti    0.00899   -0.57659   -1.47215
 44 Ti   -0.00368    0.13008   -3.07079
 45 O    -0.85097    1.46382    1.07263
 46 O     0.85170    1.46857    1.07510
 47 O     0.00837   -0.02112    0.97626
 48 O     0.00006   -0.00186    2.00746
 49 Ti   -0.00017    0.00363   -3.13567
 50 Ti    0.00014    0.00279    3.26005
 51 O    -2.38945   -0.00100   -1.01926
 52 O     2.38921   -0.00097   -1.01915
 53 O    -0.00121    0.01308    0.85057
 54 O    -0.00044   -0.00337   -1.85455
 55 Ti    0.00546    0.00072    2.30839
 56 Ti   -0.00417   -0.04479   -0.86199
 57 O    -0.79943    0.02285    0.03179
 58 O     0.79296    0.02006    0.01733
 59 O    -0.00873    0.04835   -1.01378
 60 O     0.00404    0.04163    0.67920
 61 Ti   -0.00962   -0.08289   -1.09699
 62 Ti   -0.00575    0.06090   -1.21759
 63 O    -0.00996   -0.02601    0.22903
 64 O     0.01640   -0.00907    0.21668
 65 O     0.01075   -0.03350    1.43950
 66 O     0.00083   -0.18094    1.33531
 67 Ti    0.00597    0.71333   -1.41073
 68 Ti    0.02565    1.32578   -1.61918
 69 O    -0.88062   -1.53023    0.97395
 70 O     0.88006   -1.56264    0.99283
 71 O     0.00425   -0.42041    0.33138
 72 N    -0.02487    0.09145   -0.09351
 73 N     0.03716   -0.21743    0.09601
 74 O    -0.03497    0.01723   -0.02608

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.285763    3.646051   26.206184    ( 0.0000,  0.0000,  0.0000)
  73 N      3.266265    4.174435   25.203677    ( 0.0000,  0.0000,  0.0000)
  74 O      3.263916    4.781599   24.160851    ( 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  06:24:28  -2.86   +inf  -615.697759    3      1      
iter:   2  06:27:21  -3.63  -3.46  -615.646277    3      1      
iter:   3  06:30:14  -4.09  -3.43  -615.678804    3      1      
iter:   4  06:33:09  -3.82  -3.77  -615.665391    3      1      
iter:   5  06:36:04  -4.75  -4.09  -615.673388    3      1      
iter:   6  06:38:59  -4.87  -4.14  -615.670312    2      1      
iter:   7  06:41:52  -4.91  -4.39  -615.667512    2      1      
iter:   8  06:44:45  -5.56  -4.45  -615.669827    2      1      
iter:   9  06:47:40  -5.96  -4.64  -615.669706    2      1      
iter:  10  06:50:33  -6.27  -4.73  -615.669705    2      1      
iter:  11  06:53:26  -6.65  -4.88  -615.669069    2      1      
iter:  12  06:56:20  -6.85  -5.00  -615.669184    2      1      
iter:  13  06:59:13  -7.45  -5.28  -615.669217    1      1      

Converged after 13 iterations.

Dipole moment: (-48.284643, -51.057259, 1.663398) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +654.702884
Potential:     -811.613731
External:        +0.000000
XC:            -490.305892
Entropy (-ST):   -0.277401
Local:          +31.686223
--------------------------
Free energy:   -615.807917
Extrapolated:  -615.669217

Fermi level: -5.17954

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41185    0.20239
  0   295     -5.39538    0.19921
  0   296     -4.94712    0.01981
  0   297     -4.92595    0.01631

  1   294     -5.45089    0.41681
  1   295     -5.41829    0.40705
  1   296     -4.92007    0.03088
  1   297     -4.91251    0.02878



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00577
  1 Ti   -0.00011    0.00565   -3.13579
  2 Ti    0.00011   -0.00178    3.26060
  3 O    -2.39083   -0.00037   -1.02031
  4 O     2.39060   -0.00038   -1.02026
  5 O    -0.00007   -0.00273    0.82699
  6 O    -0.00038    0.00666   -1.85526
  7 Ti    0.00324    0.00347    2.29488
  8 Ti   -0.00200    0.07243   -0.83365
  9 O    -0.74893    0.00313   -0.01244
 10 O     0.74329    0.00992   -0.02361
 11 O    -0.01071    0.03116   -1.00976
 12 O    -0.00215   -0.06848    0.69059
 13 Ti   -0.00063    0.00198   -1.08148
 14 Ti    0.00041   -0.06668   -1.21690
 15 O    -0.04212   -0.02612    0.24391
 16 O     0.04833   -0.01435    0.23157
 17 O     0.00929    0.04801    1.46111
 18 O     0.01164    0.12875    1.34708
 19 Ti    0.00119   -0.04954   -1.18817
 20 Ti   -0.00119   -1.46984   -1.92642
 21 O    -0.27569    0.05758    0.27507
 22 O     0.27451    0.06542    0.25533
 23 O    -0.01021    0.42499    0.40705
 24 O     0.00001    0.00214    2.00623
 25 Ti   -0.00002   -0.01169   -3.12904
 26 Ti    0.00013   -0.00032    3.25678
 27 O    -2.38995    0.00155   -1.01943
 28 O     2.38974    0.00158   -1.01944
 29 O    -0.00065    0.00874    0.85490
 30 O    -0.00038    0.00453   -1.85147
 31 Ti    0.00205    0.00178    2.30910
 32 Ti   -0.00368   -0.02824   -0.87591
 33 O    -0.79210    0.03250    0.02007
 34 O     0.78874    0.02938    0.01326
 35 O    -0.01178    0.04130   -0.98605
 36 O    -0.00094   -0.01241    0.80412
 37 Ti   -0.00261    0.09845   -1.09212
 38 Ti    0.00143    0.01895   -1.30379
 39 O     0.00761   -0.00822    0.22349
 40 O     0.00537   -0.00626    0.22204
 41 O    -0.00278   -0.02306    1.07557
 42 O    -0.00331   -0.04672    1.44644
 43 Ti    0.00867   -0.57633   -1.47079
 44 Ti   -0.00447    0.12225   -3.05964
 45 O    -0.85072    1.46348    1.06948
 46 O     0.85120    1.46834    1.07379
 47 O     0.00999   -0.02045    0.97503
 48 O     0.00006   -0.00186    2.00762
 49 Ti   -0.00017    0.00363   -3.13565
 50 Ti    0.00014    0.00278    3.25994
 51 O    -2.38946   -0.00101   -1.01921
 52 O     2.38922   -0.00097   -1.01910
 53 O    -0.00121    0.01307    0.85053
 54 O    -0.00044   -0.00337   -1.85457
 55 Ti    0.00546    0.00070    2.30855
 56 Ti   -0.00417   -0.04480   -0.86171
 57 O    -0.79943    0.02282    0.03179
 58 O     0.79296    0.02003    0.01733
 59 O    -0.00873    0.04831   -1.01403
 60 O     0.00404    0.04141    0.67903
 61 Ti   -0.00960   -0.08215   -1.09729
 62 Ti   -0.00577    0.06114   -1.21706
 63 O    -0.00976   -0.02604    0.22891
 64 O     0.01621   -0.00910    0.21657
 65 O     0.01075   -0.03367    1.43910
 66 O     0.00083   -0.18106    1.33458
 67 Ti    0.00589    0.71253   -1.40894
 68 Ti    0.02583    1.32716   -1.61822
 69 O    -0.88119   -1.53020    0.97581
 70 O     0.88105   -1.56354    0.99572
 71 O     0.00435   -0.42051    0.33123
 72 N    -0.04804    0.08522   -0.14650
 73 N     0.08273   -0.20934    0.17100
 74 O    -0.08233    0.04879   -0.04879

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.286337    3.644400   26.206486    ( 0.0000,  0.0000,  0.0000)
  73 N      3.260966    4.171416   25.204182    ( 0.0000,  0.0000,  0.0000)
  74 O      3.268573    4.775784   24.161591    ( 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  07:45:32  -3.41   +inf  -615.700397    3      1      
iter:   2  07:48:27  -3.97  -3.49  -615.641952    2      1      
iter:   3  07:51:22  -4.39  -3.47  -615.671337    3      1      
iter:   4  07:54:15  -4.48  -4.04  -615.662052    3      1      
iter:   5  07:57:09  -4.77  -3.99  -615.680445    3      1      
iter:   6  08:00:02  -5.19  -3.91  -615.677673    2      1      
iter:   7  08:02:55  -5.28  -3.99  -615.663948    2      1      
iter:   8  08:05:49  -5.52  -4.23  -615.669448    2      1      
iter:   9  08:08:42  -6.13  -4.54  -615.668243    2      1      
iter:  10  08:11:35  -6.34  -4.66  -615.667890    2      1      
iter:  11  08:14:28  -6.59  -4.81  -615.667875    2      1      
iter:  12  08:17:22  -6.76  -4.93  -615.668190    2      1      
iter:  13  08:20:15  -6.90  -5.10  -615.668383    2      1      
iter:  14  08:23:08  -7.18  -5.34  -615.668465    2      1      
iter:  15  08:26:02  -7.37  -5.37  -615.668425    2      1      
iter:  16  08:28:55  -7.57  -5.48  -615.668338    2      1      

Converged after 16 iterations.

Dipole moment: (-48.286001, -51.057096, 1.662416) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +654.930743
Potential:     -811.784181
External:        +0.000000
XC:            -490.361931
Entropy (-ST):   -0.277264
Local:          +31.685662
--------------------------
Free energy:   -615.806971
Extrapolated:  -615.668338

Fermi level: -5.18039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41270    0.20239
  0   295     -5.39626    0.19922
  0   296     -4.94748    0.01972
  0   297     -4.92748    0.01641

  1   294     -5.45178    0.41682
  1   295     -5.41917    0.40706
  1   296     -4.92023    0.03068
  1   297     -4.91425    0.02902



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00568
  1 Ti   -0.00011    0.00565   -3.13593
  2 Ti    0.00011   -0.00178    3.26053
  3 O    -2.39088   -0.00037   -1.02041
  4 O     2.39066   -0.00038   -1.02036
  5 O    -0.00007   -0.00273    0.82708
  6 O    -0.00038    0.00666   -1.85529
  7 Ti    0.00324    0.00350    2.29513
  8 Ti   -0.00200    0.07238   -0.83369
  9 O    -0.74891    0.00314   -0.01234
 10 O     0.74327    0.00992   -0.02351
 11 O    -0.01071    0.03114   -1.00957
 12 O    -0.00215   -0.06854    0.69078
 13 Ti   -0.00062    0.00205   -1.08144
 14 Ti    0.00041   -0.06672   -1.21664
 15 O    -0.04209   -0.02611    0.24404
 16 O     0.04829   -0.01434    0.23170
 17 O     0.00932    0.04809    1.46151
 18 O     0.01166    0.12865    1.34764
 19 Ti    0.00123   -0.04970   -1.18852
 20 Ti   -0.00107   -1.46927   -1.92635
 21 O    -0.27575    0.05756    0.27512
 22 O     0.27446    0.06537    0.25549
 23 O    -0.01005    0.42486    0.40757
 24 O     0.00001    0.00214    2.00615
 25 Ti   -0.00002   -0.01169   -3.12920
 26 Ti    0.00013   -0.00033    3.25669
 27 O    -2.39000    0.00155   -1.01954
 28 O     2.38979    0.00158   -1.01954
 29 O    -0.00065    0.00874    0.85501
 30 O    -0.00038    0.00453   -1.85150
 31 Ti    0.00205    0.00170    2.30930
 32 Ti   -0.00368   -0.02826   -0.87604
 33 O    -0.79208    0.03249    0.02015
 34 O     0.78871    0.02937    0.01334
 35 O    -0.01179    0.04129   -0.98595
 36 O    -0.00095   -0.01240    0.80436
 37 Ti   -0.00262    0.09838   -1.09189
 38 Ti    0.00145    0.01886   -1.30362
 39 O     0.00768   -0.00827    0.22368
 40 O     0.00530   -0.00634    0.22221
 41 O    -0.00273   -0.02305    1.07641
 42 O    -0.00326   -0.04684    1.44687
 43 Ti    0.00865   -0.57660   -1.47131
 44 Ti   -0.00458    0.11892   -3.05874
 45 O    -0.85129    1.46356    1.06837
 46 O     0.85066    1.46796    1.07418
 47 O     0.01079   -0.02036    0.97589
 48 O     0.00006   -0.00187    2.00752
 49 Ti   -0.00017    0.00364   -3.13582
 50 Ti    0.00014    0.00279    3.25986
 51 O    -2.38951   -0.00101   -1.01932
 52 O     2.38927   -0.00097   -1.01921
 53 O    -0.00120    0.01307    0.85063
 54 O    -0.00044   -0.00337   -1.85460
 55 Ti    0.00546    0.00074    2.30872
 56 Ti   -0.00417   -0.04473   -0.86177
 57 O    -0.79941    0.02282    0.03186
 58 O     0.79294    0.02004    0.01740
 59 O    -0.00873    0.04834   -1.01386
 60 O     0.00405    0.04148    0.67920
 61 Ti   -0.00962   -0.08217   -1.09714
 62 Ti   -0.00576    0.06128   -1.21690
 63 O    -0.00969   -0.02600    0.22903
 64 O     0.01615   -0.00904    0.21670
 65 O     0.01081   -0.03363    1.43956
 66 O     0.00083   -0.18087    1.33517
 67 Ti    0.00596    0.71305   -1.40946
 68 Ti    0.02589    1.32731   -1.61872
 69 O    -0.88129   -1.52972    0.97655
 70 O     0.88126   -1.56395    0.99607
 71 O     0.00440   -0.42044    0.33195
 72 N    -0.08373    0.04892   -0.05609
 73 N     0.17951   -0.21842    0.15940
 74 O    -0.07892    0.10324   -0.14188

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.283223    3.641004   26.208973    ( 0.0000,  0.0000,  0.0000)
  73 N      3.255572    4.160847   25.205013    ( 0.0000,  0.0000,  0.0000)
  74 O      3.276538    4.766397   24.161669    ( 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  08:48:58  -3.01   +inf  -615.693272    2      1      
iter:   2  08:51:51  -3.68  -3.56  -615.644568    2      1      
iter:   3  08:54:45  -4.13  -3.52  -615.669284    3      1      
iter:   4  08:57:41  -4.38  -4.05  -615.664375    2      1      
iter:   5  09:00:37  -4.54  -4.05  -615.677070    3      1      
iter:   6  09:03:31  -4.87  -3.95  -615.673277    2      1      
iter:   7  09:06:26  -5.12  -4.10  -615.664248    2      1      
iter:   8  09:09:19  -5.50  -4.27  -615.668056    2      1      
iter:   9  09:12:12  -5.89  -4.62  -615.666308    2      1      
iter:  10  09:15:05  -6.10  -4.62  -615.667351    2      1      
iter:  11  09:17:58  -6.50  -4.85  -615.667452    2      1      
iter:  12  09:20:52  -6.64  -4.99  -615.667664    2      1      
iter:  13  09:23:45  -6.94  -5.15  -615.667772    2      1      
iter:  14  09:26:38  -6.95  -5.32  -615.667797    2      1      
iter:  15  09:29:31  -7.21  -5.40  -615.667777    2      1      
iter:  16  09:32:24  -7.53  -5.45  -615.667638    1      1      

Converged after 16 iterations.

Dipole moment: (-48.287273, -51.059843, 1.666869) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.054799
Potential:     -811.885329
External:        +0.000000
XC:            -490.385975
Entropy (-ST):   -0.277059
Local:          +31.687396
--------------------------
Free energy:   -615.806167
Extrapolated:  -615.667638

Fermi level: -5.17626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40863    0.20240
  0   295     -5.39217    0.19922
  0   296     -4.94226    0.01953
  0   297     -4.92441    0.01657

  1   294     -5.44766    0.41682
  1   295     -5.41507    0.40707
  1   296     -4.91529    0.03045
  1   297     -4.91091    0.02923



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00579
  1 Ti   -0.00011    0.00564   -3.13577
  2 Ti    0.00011   -0.00178    3.26082
  3 O    -2.39097   -0.00037   -1.02033
  4 O     2.39075   -0.00038   -1.02027
  5 O    -0.00007   -0.00274    0.82714
  6 O    -0.00038    0.00666   -1.85520
  7 Ti    0.00324    0.00350    2.29497
  8 Ti   -0.00200    0.07239   -0.83404
  9 O    -0.74892    0.00314   -0.01230
 10 O     0.74328    0.00992   -0.02347
 11 O    -0.01071    0.03114   -1.00949
 12 O    -0.00215   -0.06856    0.69097
 13 Ti   -0.00062    0.00212   -1.08164
 14 Ti    0.00040   -0.06669   -1.21686
 15 O    -0.04213   -0.02614    0.24406
 16 O     0.04832   -0.01436    0.23171
 17 O     0.00929    0.04806    1.46153
 18 O     0.01168    0.12854    1.34785
 19 Ti    0.00122   -0.05019   -1.18975
 20 Ti   -0.00087   -1.46805   -1.92765
 21 O    -0.27557    0.05760    0.27505
 22 O     0.27420    0.06536    0.25547
 23 O    -0.00994    0.42431    0.40845
 24 O     0.00001    0.00214    2.00624
 25 Ti   -0.00002   -0.01166   -3.12904
 26 Ti    0.00013   -0.00032    3.25698
 27 O    -2.39010    0.00155   -1.01945
 28 O     2.38988    0.00158   -1.01945
 29 O    -0.00065    0.00874    0.85509
 30 O    -0.00039    0.00454   -1.85140
 31 Ti    0.00205    0.00172    2.30914
 32 Ti   -0.00368   -0.02826   -0.87642
 33 O    -0.79208    0.03250    0.02019
 34 O     0.78872    0.02938    0.01338
 35 O    -0.01179    0.04130   -0.98586
 36 O    -0.00096   -0.01236    0.80462
 37 Ti   -0.00262    0.09836   -1.09206
 38 Ti    0.00145    0.01881   -1.30375
 39 O     0.00769   -0.00827    0.22369
 40 O     0.00530   -0.00634    0.22220
 41 O    -0.00272   -0.02286    1.07700
 42 O    -0.00325   -0.04682    1.44695
 43 Ti    0.00831   -0.57521   -1.47266
 44 Ti   -0.00536    0.11335   -3.05364
 45 O    -0.85091    1.46280    1.06567
 46 O     0.84942    1.46670    1.07345
 47 O     0.01224   -0.02048    0.97465
 48 O     0.00006   -0.00187    2.00763
 49 Ti   -0.00017    0.00362   -3.13565
 50 Ti    0.00014    0.00279    3.26015
 51 O    -2.38960   -0.00100   -1.01923
 52 O     2.38936   -0.00097   -1.01912
 53 O    -0.00120    0.01307    0.85068
 54 O    -0.00044   -0.00338   -1.85450
 55 Ti    0.00546    0.00074    2.30857
 56 Ti   -0.00417   -0.04474   -0.86210
 57 O    -0.79942    0.02282    0.03191
 58 O     0.79295    0.02003    0.01744
 59 O    -0.00873    0.04834   -1.01377
 60 O     0.00405    0.04150    0.67937
 61 Ti   -0.00963   -0.08223   -1.09748
 62 Ti   -0.00576    0.06131   -1.21723
 63 O    -0.00967   -0.02598    0.22905
 64 O     0.01613   -0.00902    0.21670
 65 O     0.01082   -0.03364    1.43975
 66 O     0.00084   -0.18082    1.33546
 67 Ti    0.00569    0.71227   -1.41003
 68 Ti    0.02613    1.32713   -1.61934
 69 O    -0.88104   -1.52866    0.97687
 70 O     0.88165   -1.56431    0.99656
 71 O     0.00448   -0.41984    0.33170
 72 N    -0.11924   -0.08858    0.11058
 73 N     0.21006   -0.06391   -0.10920
 74 O    -0.09424    0.12396   -0.06689

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.277949    3.640266   26.201449    ( 0.0000,  0.0000,  0.0000)
  73 N      3.256174    4.160519   25.197679    ( 0.0000,  0.0000,  0.0000)
  74 O      3.272406    4.775854   24.158654    ( 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  09:59:18  -3.10   +inf  -615.660107    3      1      
iter:   2  10:02:11  -3.83  -3.67  -615.687180    3      1      
iter:   3  10:05:06  -4.25  -3.67  -615.666497    2      1      
iter:   4  10:08:02  -4.08  -3.97  -615.667927    3      1      
iter:   5  10:10:59  -4.92  -4.28  -615.671651    2      1      
iter:   6  10:13:53  -5.14  -4.29  -615.670431    2      1      
iter:   7  10:16:47  -5.12  -4.40  -615.670410    2      1      
iter:   8  10:19:43  -5.73  -4.63  -615.669289    2      1      
iter:   9  10:22:39  -6.12  -4.82  -615.669307    2      1      
iter:  10  10:25:36  -6.46  -4.90  -615.668847    2      1      
iter:  11  10:28:32  -6.78  -4.95  -615.669586    2      1      
iter:  12  10:31:25  -6.91  -5.07  -615.669456    2      1      
iter:  13  10:34:20  -7.44  -5.36  -615.669442    2      1      

Converged after 13 iterations.

Dipole moment: (-48.286989, -51.060619, 1.669901) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.017192
Potential:     -811.864085
External:        +0.000000
XC:            -490.368835
Entropy (-ST):   -0.276658
Local:          +31.684616
--------------------------
Free energy:   -615.807771
Extrapolated:  -615.669442

Fermi level: -5.17328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40587    0.20245
  0   295     -5.38938    0.19927
  0   296     -4.93908    0.01949
  0   297     -4.92100    0.01651

  1   294     -5.44484    0.41686
  1   295     -5.41230    0.40714
  1   296     -4.91251    0.03051
  1   297     -4.90712    0.02901



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00614
  1 Ti   -0.00011    0.00564   -3.13539
  2 Ti    0.00011   -0.00178    3.26096
  3 O    -2.39113   -0.00037   -1.02018
  4 O     2.39091   -0.00038   -1.02012
  5 O    -0.00007   -0.00275    0.82734
  6 O    -0.00038    0.00666   -1.85519
  7 Ti    0.00324    0.00349    2.29503
  8 Ti   -0.00200    0.07237   -0.83412
  9 O    -0.74902    0.00314   -0.01227
 10 O     0.74338    0.00992   -0.02345
 11 O    -0.01071    0.03114   -1.00908
 12 O    -0.00215   -0.06874    0.69143
 13 Ti   -0.00062    0.00195   -1.08222
 14 Ti    0.00040   -0.06660   -1.21786
 15 O    -0.04216   -0.02608    0.24427
 16 O     0.04835   -0.01431    0.23194
 17 O     0.00932    0.04792    1.46258
 18 O     0.01170    0.12856    1.34866
 19 Ti    0.00129   -0.05092   -1.19082
 20 Ti   -0.00092   -1.46924   -1.92947
 21 O    -0.27547    0.05791    0.27521
 22 O     0.27411    0.06569    0.25575
 23 O    -0.00981    0.42438    0.40856
 24 O     0.00001    0.00214    2.00658
 25 Ti   -0.00002   -0.01164   -3.12865
 26 Ti    0.00013   -0.00032    3.25711
 27 O    -2.39026    0.00155   -1.01930
 28 O     2.39005    0.00158   -1.01931
 29 O    -0.00065    0.00874    0.85528
 30 O    -0.00038    0.00453   -1.85140
 31 Ti    0.00205    0.00170    2.30921
 32 Ti   -0.00368   -0.02826   -0.87642
 33 O    -0.79217    0.03247    0.02020
 34 O     0.78881    0.02935    0.01339
 35 O    -0.01179    0.04129   -0.98550
 36 O    -0.00095   -0.01240    0.80476
 37 Ti   -0.00261    0.09925   -1.09216
 38 Ti    0.00147    0.01889   -1.30457
 39 O     0.00751   -0.00836    0.22391
 40 O     0.00547   -0.00644    0.22243
 41 O    -0.00277   -0.02307    1.07625
 42 O    -0.00311   -0.04707    1.44775
 43 Ti    0.00852   -0.57496   -1.47448
 44 Ti   -0.00357    0.11833   -3.05856
 45 O    -0.85052    1.46225    1.06702
 46 O     0.84941    1.46679    1.07428
 47 O     0.01217   -0.02109    0.97524
 48 O     0.00006   -0.00186    2.00798
 49 Ti   -0.00017    0.00360   -3.13525
 50 Ti    0.00014    0.00279    3.26029
 51 O    -2.38977   -0.00100   -1.01909
 52 O     2.38953   -0.00097   -1.01898
 53 O    -0.00120    0.01309    0.85088
 54 O    -0.00044   -0.00338   -1.85450
 55 Ti    0.00546    0.00076    2.30863
 56 Ti   -0.00417   -0.04472   -0.86218
 57 O    -0.79951    0.02284    0.03191
 58 O     0.79303    0.02006    0.01745
 59 O    -0.00873    0.04836   -1.01340
 60 O     0.00405    0.04171    0.67982
 61 Ti   -0.00962   -0.08286   -1.09745
 62 Ti   -0.00577    0.06114   -1.21805
 63 O    -0.00987   -0.02594    0.22922
 64 O     0.01632   -0.00898    0.21688
 65 O     0.01083   -0.03342    1.44023
 66 O     0.00085   -0.18057    1.33614
 67 Ti    0.00587    0.71270   -1.41144
 68 Ti    0.02601    1.32623   -1.62031
 69 O    -0.88046   -1.52804    0.97475
 70 O     0.88075   -1.56340    0.99498
 71 O     0.00469   -0.41935    0.33158
 72 N    -0.07171   -0.09810    0.12720
 73 N     0.14903    0.01222   -0.09833
 74 O    -0.07267   -0.01706   -0.02582

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.273902    3.639817   26.192026    ( 0.0000,  0.0000,  0.0000)
  73 N      3.256047    4.162991   25.190177    ( 0.0000,  0.0000,  0.0000)
  74 O      3.266981    4.786813   24.154931    ( 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  11:15:10  -3.04   +inf  -615.660827    3      1      
iter:   2  11:18:05  -3.81  -3.62  -615.690443    3      1      
iter:   3  11:21:00  -4.24  -3.60  -615.665373    2      1      
iter:   4  11:23:55  -3.99  -3.87  -615.668741    3      1      
iter:   5  11:26:50  -4.90  -4.26  -615.671344    2      1      
iter:   6  11:29:43  -5.07  -4.31  -615.669398    2      1      
iter:   7  11:32:37  -5.07  -4.47  -615.670146    2      1      
iter:   8  11:35:32  -5.70  -4.63  -615.669641    2      1      
iter:   9  11:38:25  -6.06  -4.82  -615.669656    2      1      
iter:  10  11:41:20  -6.61  -4.85  -615.669058    2      1      
iter:  11  11:44:15  -6.97  -4.96  -615.669907    2      1      
iter:  12  11:47:08  -6.88  -5.08  -615.669618    2      1      
iter:  13  11:50:02  -7.32  -5.40  -615.669600    2      1      
iter:  14  11:52:55  -7.50  -5.40  -615.669588    2      1      

Converged after 14 iterations.

Dipole moment: (-48.286895, -51.060756, 1.673182) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.037035
Potential:     -811.887045
External:        +0.000000
XC:            -490.365475
Entropy (-ST):   -0.276643
Local:          +31.684218
--------------------------
Free energy:   -615.807910
Extrapolated:  -615.669588

Fermi level: -5.17036

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40301    0.20246
  0   295     -5.38648    0.19927
  0   296     -4.93629    0.01951
  0   297     -4.91789    0.01648

  1   294     -5.44189    0.41685
  1   295     -5.40941    0.40716
  1   296     -4.90977    0.03056
  1   297     -4.90399    0.02896



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00584
  1 Ti   -0.00011    0.00565   -3.13581
  2 Ti    0.00011   -0.00179    3.26061
  3 O    -2.39117   -0.00037   -1.02030
  4 O     2.39095   -0.00038   -1.02025
  5 O    -0.00007   -0.00276    0.82739
  6 O    -0.00038    0.00667   -1.85495
  7 Ti    0.00324    0.00349    2.29502
  8 Ti   -0.00200    0.07235   -0.83439
  9 O    -0.74899    0.00314   -0.01218
 10 O     0.74334    0.00992   -0.02335
 11 O    -0.01071    0.03114   -1.00889
 12 O    -0.00216   -0.06890    0.69162
 13 Ti   -0.00061    0.00176   -1.08238
 14 Ti    0.00040   -0.06665   -1.21832
 15 O    -0.04229   -0.02604    0.24445
 16 O     0.04847   -0.01427    0.23212
 17 O     0.00933    0.04781    1.46324
 18 O     0.01168    0.12868    1.34958
 19 Ti    0.00126   -0.05103   -1.19086
 20 Ti   -0.00097   -1.47053   -1.93005
 21 O    -0.27533    0.05823    0.27582
 22 O     0.27402    0.06605    0.25635
 23 O    -0.00982    0.42483    0.40974
 24 O     0.00001    0.00214    2.00627
 25 Ti   -0.00002   -0.01162   -3.12906
 26 Ti    0.00013   -0.00032    3.25676
 27 O    -2.39030    0.00155   -1.01943
 28 O     2.39009    0.00158   -1.01943
 29 O    -0.00065    0.00874    0.85530
 30 O    -0.00038    0.00454   -1.85115
 31 Ti    0.00205    0.00169    2.30917
 32 Ti   -0.00368   -0.02827   -0.87660
 33 O    -0.79213    0.03247    0.02028
 34 O     0.78877    0.02935    0.01348
 35 O    -0.01179    0.04129   -0.98529
 36 O    -0.00094   -0.01243    0.80468
 37 Ti   -0.00260    0.10036   -1.09182
 38 Ti    0.00146    0.01889   -1.30519
 39 O     0.00732   -0.00845    0.22407
 40 O     0.00566   -0.00652    0.22260
 41 O    -0.00279   -0.02331    1.07525
 42 O    -0.00313   -0.04730    1.44847
 43 Ti    0.00852   -0.57605   -1.47521
 44 Ti   -0.00309    0.12532   -3.06879
 45 O    -0.85024    1.46210    1.06992
 46 O     0.84953    1.46679    1.07607
 47 O     0.01139   -0.02170    0.97705
 48 O     0.00006   -0.00186    2.00768
 49 Ti   -0.00017    0.00357   -3.13567
 50 Ti    0.00014    0.00279    3.25995
 51 O    -2.38981   -0.00100   -1.01922
 52 O     2.38957   -0.00097   -1.01910
 53 O    -0.00120    0.01309    0.85093
 54 O    -0.00044   -0.00338   -1.85425
 55 Ti    0.00546    0.00077    2.30859
 56 Ti   -0.00417   -0.04471   -0.86245
 57 O    -0.79946    0.02285    0.03199
 58 O     0.79299    0.02007    0.01753
 59 O    -0.00873    0.04836   -1.01320
 60 O     0.00404    0.04187    0.68000
 61 Ti   -0.00960   -0.08367   -1.09706
 62 Ti   -0.00577    0.06121   -1.21844
 63 O    -0.01008   -0.02590    0.22932
 64 O     0.01652   -0.00895    0.21699
 65 O     0.01083   -0.03319    1.44046
 66 O     0.00084   -0.18049    1.33677
 67 Ti    0.00588    0.71385   -1.41195
 68 Ti    0.02589    1.32552   -1.62018
 69 O    -0.87970   -1.52779    0.97381
 70 O     0.87967   -1.56237    0.99343
 71 O     0.00467   -0.41930    0.33247
 72 N    -0.03917   -0.12420    0.13640
 73 N     0.15323    0.05867   -0.16137
 74 O    -0.06877   -0.04550   -0.00548

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.268340    3.639939   26.185563    ( 0.0000,  0.0000,  0.0000)
  73 N      3.260602    4.164959   25.184206    ( 0.0000,  0.0000,  0.0000)
  74 O      3.260462    4.796613   24.152392    ( 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  12:38:20  -3.02   +inf  -615.651786    2      1      
iter:   2  12:41:13  -3.66  -3.51  -615.701322    3      1      
iter:   3  12:44:07  -4.08  -3.51  -615.672963    2      1      
iter:   4  12:47:02  -3.99  -3.97  -615.662717    2      1      
iter:   5  12:49:58  -4.64  -3.96  -615.681443    2      1      
iter:   6  12:52:55  -4.95  -3.90  -615.678322    2      1      
iter:   7  12:55:49  -5.07  -4.00  -615.678897    2      1      
iter:   8  12:58:43  -5.42  -4.07  -615.670788    2      1      
iter:   9  13:01:38  -5.82  -4.73  -615.670462    2      1      
iter:  10  13:04:32  -6.09  -4.79  -615.670345    2      1      
iter:  11  13:07:27  -6.22  -4.92  -615.670296    2      1      
iter:  12  13:10:21  -6.67  -5.01  -615.670377    2      1      
iter:  13  13:13:14  -6.98  -5.09  -615.670535    2      1      
iter:  14  13:16:08  -7.18  -5.26  -615.670535    2      1      
iter:  15  13:19:01  -7.28  -5.42  -615.670481    2      1      
iter:  16  13:21:54  -7.49  -5.48  -615.670626    2      1      

Converged after 16 iterations.

Dipole moment: (-48.285554, -51.060936, 1.674864) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +654.949828
Potential:     -811.829647
External:        +0.000000
XC:            -490.337684
Entropy (-ST):   -0.276345
Local:          +31.685050
--------------------------
Free energy:   -615.808798
Extrapolated:  -615.670626

Fermi level: -5.16867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40145    0.20248
  0   295     -5.38494    0.19930
  0   296     -4.93477    0.01954
  0   297     -4.91544    0.01636

  1   294     -5.44037    0.41690
  1   295     -5.40785    0.40720
  1   296     -4.90862    0.03072
  1   297     -4.90119    0.02866



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00630
  1 Ti   -0.00011    0.00565   -3.13509
  2 Ti    0.00011   -0.00178    3.26080
  3 O    -2.39125   -0.00037   -1.02018
  4 O     2.39103   -0.00038   -1.02013
  5 O    -0.00007   -0.00276    0.82768
  6 O    -0.00038    0.00667   -1.85481
  7 Ti    0.00324    0.00346    2.29518
  8 Ti   -0.00200    0.07242   -0.83420
  9 O    -0.74898    0.00313   -0.01209
 10 O     0.74334    0.00992   -0.02326
 11 O    -0.01071    0.03116   -1.00868
 12 O    -0.00216   -0.06893    0.69189
 13 Ti   -0.00061    0.00161   -1.08293
 14 Ti    0.00040   -0.06659   -1.21922
 15 O    -0.04239   -0.02602    0.24449
 16 O     0.04858   -0.01425    0.23217
 17 O     0.00932    0.04771    1.46377
 18 O     0.01167    0.12885    1.34992
 19 Ti    0.00125   -0.05131   -1.19098
 20 Ti   -0.00084   -1.47168   -1.93143
 21 O    -0.27518    0.05844    0.27594
 22 O     0.27398    0.06630    0.25643
 23 O    -0.00986    0.42512    0.40986
 24 O     0.00001    0.00214    2.00674
 25 Ti   -0.00002   -0.01160   -3.12830
 26 Ti    0.00013   -0.00032    3.25696
 27 O    -2.39038    0.00155   -1.01931
 28 O     2.39017    0.00158   -1.01931
 29 O    -0.00065    0.00875    0.85559
 30 O    -0.00038    0.00454   -1.85101
 31 Ti    0.00205    0.00176    2.30938
 32 Ti   -0.00367   -0.02825   -0.87631
 33 O    -0.79214    0.03247    0.02040
 34 O     0.78878    0.02935    0.01360
 35 O    -0.01178    0.04130   -0.98503
 36 O    -0.00093   -0.01248    0.80478
 37 Ti   -0.00259    0.10108   -1.09207
 38 Ti    0.00145    0.01902   -1.30597
 39 O     0.00718   -0.00845    0.22408
 40 O     0.00579   -0.00650    0.22262
 41 O    -0.00287   -0.02350    1.07418
 42 O    -0.00314   -0.04738    1.44894
 43 Ti    0.00835   -0.57604   -1.47598
 44 Ti   -0.00248    0.13298   -3.07604
 45 O    -0.84927    1.46145    1.07197
 46 O     0.85017    1.46751    1.07652
 47 O     0.01060   -0.02209    0.97746
 48 O     0.00006   -0.00186    2.00815
 49 Ti   -0.00017    0.00355   -3.13491
 50 Ti    0.00014    0.00278    3.26014
 51 O    -2.38989   -0.00100   -1.01909
 52 O     2.38965   -0.00097   -1.01898
 53 O    -0.00121    0.01310    0.85123
 54 O    -0.00044   -0.00338   -1.85412
 55 Ti    0.00546    0.00073    2.30882
 56 Ti   -0.00417   -0.04479   -0.86227
 57 O    -0.79948    0.02286    0.03212
 58 O     0.79300    0.02007    0.01766
 59 O    -0.00873    0.04835   -1.01300
 60 O     0.00403    0.04190    0.68028
 61 Ti   -0.00958   -0.08418   -1.09717
 62 Ti   -0.00577    0.06102   -1.21914
 63 O    -0.01026   -0.02592    0.22933
 64 O     0.01669   -0.00899    0.21701
 65 O     0.01078   -0.03313    1.44052
 66 O     0.00082   -0.18056    1.33698
 67 Ti    0.00615    0.71401   -1.41232
 68 Ti    0.02556    1.32469   -1.62025
 69 O    -0.87946   -1.52841    0.97243
 70 O     0.87873   -1.56112    0.99243
 71 O     0.00466   -0.41926    0.33234
 72 N     0.01419   -0.10161    0.06591
 73 N     0.08104    0.10494   -0.19657
 74 O    -0.02211   -0.09131    0.04065

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.263266    3.638862   26.184776    ( 0.0000,  0.0000,  0.0000)
  73 N      3.263816    4.163983   25.182860    ( 0.0000,  0.0000,  0.0000)
  74 O      3.260430    4.795165   24.152536    ( 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  14:15:12  -3.76   +inf  -615.674744    2      1      
iter:   2  14:18:07  -4.38  -4.13  -615.666756    2      1      
iter:   3  14:21:03  -4.76  -4.14  -615.672150    2      1      
iter:   4  14:24:00  -4.82  -4.38  -615.670923    2      1      
iter:   5  14:26:57  -5.35  -4.56  -615.671231    2      1      
iter:   6  14:29:51  -5.67  -4.71  -615.670748    2      1      
iter:   7  14:32:45  -5.79  -4.65  -615.670555    2      1      
iter:   8  14:35:39  -6.18  -4.93  -615.670781    2      1      
iter:   9  14:38:32  -6.61  -5.04  -615.670779    2      1      
iter:  10  14:41:25  -6.74  -5.10  -615.671044    2      1      
iter:  11  14:44:19  -7.20  -5.28  -615.670572    2      1      
iter:  12  14:47:14  -7.27  -5.27  -615.670820    2      1      
iter:  13  14:50:07  -7.57  -5.55  -615.670843    2      1      

Converged after 13 iterations.

Dipole moment: (-48.284713, -51.060402, 1.672401) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +655.015064
Potential:     -811.876466
External:        +0.000000
XC:            -490.356602
Entropy (-ST):   -0.276559
Local:          +31.685440
--------------------------
Free energy:   -615.809123
Extrapolated:  -615.670843

Fermi level: -5.17103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40367    0.20245
  0   295     -5.38716    0.19927
  0   296     -4.93749    0.01961
  0   297     -4.91763    0.01634

  1   294     -5.44261    0.41687
  1   295     -5.41007    0.40715
  1   296     -4.91185    0.03096
  1   297     -4.90289    0.02848


