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

User:   hao@node501.cluster
Date:   Sat Jun  5 07:16:10 2021
Arch:   x86_64
Pid:    37598
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: 103.32 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   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      3.276593    3.561088   26.172161    ( 0.0000,  0.0000,  0.0000)
  73 N      3.267157    4.122814   25.186449    ( 0.0000,  0.0000,  0.0000)
  74 O      3.313323    4.772478   24.171432    ( 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  07:20:21  +0.73   +inf  -735.521481    7      1      
iter:   2  07:23:30  -0.13  -0.89  -695.283268    2      1      
iter:   3  07:26:40  +0.87  -0.93  -637.327948    37     1      
iter:   4  07:29:48  +0.28  -1.18  -617.416747    35     1      
iter:   5  07:32:56  -0.19  -1.32  -620.048496    5      1      
iter:   6  07:36:04  -0.02  -1.29  -646.866429    5      1      
iter:   7  07:39:12  -0.01  -1.16  -825.674363    36     1      
iter:   8  07:42:20  -0.35  -0.81  -624.269384    6      1      
iter:   9  07:45:28  -0.40  -1.32  -619.739117    10     1      
iter:  10  07:48:36  -0.90  -1.47  -625.024726    8      1      
iter:  11  07:51:44  -0.87  -1.64  -624.415781    8      1      
iter:  12  07:54:53  -0.35  -1.80  -616.884966    34     1      
iter:  13  07:58:00  -0.85  -1.87  -616.398225    2      1      
iter:  14  08:01:08  -0.79  -2.02  -615.324925    2      1      
iter:  15  08:04:17  -0.90  -2.08  -615.223236    32     1      
iter:  16  08:07:27  -0.98  -2.09  -615.578438    5      1      
iter:  17  08:10:36  -0.53  -2.05  -617.137840    4      1      
iter:  18  08:13:44  -0.51  -1.94  -617.567681    5      1      
iter:  19  08:16:53  -0.64  -1.93  -616.938567    5      1      
iter:  20  08:20:03  -0.97  -1.97  -615.977839    4      1      
iter:  21  08:23:11  -1.26  -2.08  -615.778614    4      1      
iter:  22  08:26:19  -1.62  -2.17  -615.789968    4      1      
iter:  23  08:29:27  -1.18  -2.20  -616.638699    5      1      
iter:  24  08:32:35  -1.66  -2.34  -616.468972    3      1      
iter:  25  08:35:43  -1.88  -2.40  -615.967532    4      1      
iter:  26  08:38:51  -2.21  -2.41  -615.962802    2      1      
iter:  27  08:41:59  -1.74  -2.46  -615.798258    34     1      
iter:  28  08:45:07  -1.83  -2.25  -615.715500    4      1      
iter:  29  08:48:15  -2.53  -2.57  -615.885200    3      1      
iter:  30  08:51:23  -2.89  -2.68  -615.815138    4      1      
iter:  31  08:54:31  -2.93  -2.82  -615.714078    3      1      
iter:  32  08:57:39  -2.82  -2.98  -615.662469    3      1      
iter:  33  09:00:47  -2.94  -3.07  -615.716091    3      1      
iter:  34  09:03:55  -3.14  -3.04  -615.708107    3      1      
iter:  35  09:07:04  -3.16  -3.20  -615.652189    3      1      
iter:  36  09:10:13  -3.08  -3.31  -615.677577    3      1      
iter:  37  09:13:24  -3.27  -3.39  -615.667443    3      1      
iter:  38  09:16:33  -3.29  -3.52  -615.678987    3      1      
iter:  39  09:19:42  -3.49  -3.76  -615.674341    2      1      
iter:  40  09:22:50  -3.49  -3.87  -615.674418    2      1      
iter:  41  09:25:58  -3.60  -3.95  -615.674428    2      1      
iter:  42  09:29:07  -3.67  -4.02  -615.673961    2      1      
iter:  43  09:32:15  -3.81  -4.08  -615.676016    2      1      
iter:  44  09:35:23  -3.86  -4.15  -615.676230    2      1      
iter:  45  09:38:30  -3.99  -4.19  -615.676342    2      1      
iter:  46  09:41:38  -4.13  -4.36  -615.676005    2      1      
iter:  47  09:44:44  -4.16  -4.41  -615.676296    2      1      
iter:  48  09:47:51  -4.24  -4.43  -615.676165    2      1      
iter:  49  09:50:58  -4.38  -4.47  -615.676386    2      1      
iter:  50  09:54:05  -4.48  -4.63  -615.676396    2      1      
iter:  51  09:57:13  -4.54  -4.66  -615.676355    2      1      
iter:  52  10:00:21  -4.62  -4.75  -615.676851    2      1      
iter:  53  10:03:28  -4.74  -4.88  -615.676391    2      1      
iter:  54  10:06:35  -4.82  -4.93  -615.676592    2      1      
iter:  55  10:09:42  -4.95  -5.02  -615.676566    2      1      
iter:  56  10:12:49  -5.03  -5.19  -615.676584    2      1      
iter:  57  10:15:56  -5.10  -5.20  -615.676654    2      1      
iter:  58  10:19:04  -5.17  -5.24  -615.676587    2      1      
iter:  59  10:22:11  -5.33  -5.46  -615.676734    2      1      
iter:  60  10:25:18  -5.43  -5.51  -615.676701    2      1      
iter:  61  10:28:25  -5.46  -5.54  -615.676717    2      1      
iter:  62  10:31:32  -5.59  -5.60  -615.676680    2      1      
iter:  63  10:34:39  -5.71  -5.70  -615.676690    2      1      
iter:  64  10:37:45  -5.81  -5.72  -615.676700    2      1      
iter:  65  10:40:52  -5.89  -5.82  -615.676730    2      1      
iter:  66  10:43:58  -6.03  -5.88  -615.676701    2      1      
iter:  67  10:47:05  -6.11  -5.90  -615.676728    2      1      
iter:  68  10:50:12  -6.20  -5.96  -615.676704    2      1      
iter:  69  10:53:19  -6.30  -6.04  -615.676711    1      1      
iter:  70  10:56:26  -6.34  -6.09  -615.676709    1      1      
iter:  71  10:59:34  -6.45  -6.12  -615.676716    2      1      
iter:  72  11:02:41  -6.58  -6.16  -615.676715    2      1      
iter:  73  11:05:48  -6.67  -6.25  -615.676720    1      1      
iter:  74  11:08:56  -6.82  -6.52  -615.676715    1      1      
iter:  75  11:12:04  -6.86  -6.52  -615.676715    2      1      
iter:  76  11:15:11  -6.96  -6.53  -615.676717    2      1      
iter:  77  11:18:18  -7.04  -6.49  -615.676720    2      1      
iter:  78  11:21:26  -7.14  -6.53  -615.676716    2      1      
iter:  79  11:24:34  -7.29  -6.86  -615.676716    1      1      
iter:  80  11:27:41  -7.28  -6.85  -615.676716    1      1      
iter:  81  11:30:48  -7.41  -6.85  -615.676715    1      1      

Converged after 81 iterations.

Dipole moment: (-48.284638, -51.064177, 1.657372) |e|*Ang

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

Kinetic:       +654.592242
Potential:     -811.530367
External:        +0.000000
XC:            -490.273494
Entropy (-ST):   -0.277091
Local:          +31.673449
--------------------------
Free energy:   -615.815261
Extrapolated:  -615.676715

Fermi level: -5.18500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41770    0.20246
  0   295     -5.40106    0.19926
  0   296     -4.95515    0.02028
  0   297     -4.92977    0.01606

  1   294     -5.45643    0.41683
  1   295     -5.42403    0.40715
  1   296     -4.92938    0.03201
  1   297     -4.91490    0.02796



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00626
  1 Ti   -0.00011    0.00564   -3.13602
  2 Ti    0.00011   -0.00179    3.26020
  3 O    -2.39101   -0.00037   -1.02016
  4 O     2.39078   -0.00038   -1.02011
  5 O    -0.00007   -0.00273    0.82763
  6 O    -0.00038    0.00666   -1.85481
  7 Ti    0.00323    0.00348    2.29467
  8 Ti   -0.00198    0.07237   -0.83487
  9 O    -0.74906    0.00314   -0.01214
 10 O     0.74342    0.00992   -0.02331
 11 O    -0.01071    0.03116   -1.00890
 12 O    -0.00218   -0.06859    0.69191
 13 Ti   -0.00061    0.00175   -1.08280
 14 Ti    0.00033   -0.06682   -1.21844
 15 O    -0.04208   -0.02604    0.24432
 16 O     0.04831   -0.01426    0.23199
 17 O     0.00907    0.04815    1.46324
 18 O     0.01190    0.12912    1.34840
 19 Ti    0.00123   -0.05289   -1.18834
 20 Ti    0.00084   -1.47362   -1.93128
 21 O    -0.27620    0.05859    0.27468
 22 O     0.27478    0.06632    0.25521
 23 O    -0.00972    0.42652    0.40795
 24 O     0.00001    0.00214    2.00673
 25 Ti   -0.00002   -0.01170   -3.12930
 26 Ti    0.00013   -0.00032    3.25637
 27 O    -2.39013    0.00155   -1.01929
 28 O     2.38991    0.00158   -1.01929
 29 O    -0.00065    0.00873    0.85557
 30 O    -0.00038    0.00453   -1.85101
 31 Ti    0.00204    0.00172    2.30883
 32 Ti   -0.00366   -0.02825   -0.87724
 33 O    -0.79221    0.03250    0.02034
 34 O     0.78885    0.02938    0.01354
 35 O    -0.01178    0.04129   -0.98524
 36 O    -0.00091   -0.01244    0.80551
 37 Ti   -0.00251    0.09866   -1.09346
 38 Ti    0.00139    0.01899   -1.30537
 39 O     0.00772   -0.00830    0.22399
 40 O     0.00529   -0.00633    0.22244
 41 O    -0.00322   -0.02315    1.07712
 42 O    -0.00311   -0.04728    1.44765
 43 Ti    0.00534   -0.57559   -1.47348
 44 Ti   -0.00086    0.13411   -3.04231
 45 O    -0.85104    1.46246    1.06750
 46 O     0.85245    1.46966    1.08165
 47 O     0.01824   -0.02283    0.97445
 48 O     0.00006   -0.00187    2.00810
 49 Ti   -0.00017    0.00366   -3.13590
 50 Ti    0.00014    0.00279    3.25954
 51 O    -2.38964   -0.00101   -1.01907
 52 O     2.38939   -0.00097   -1.01896
 53 O    -0.00121    0.01306    0.85116
 54 O    -0.00044   -0.00338   -1.85411
 55 Ti    0.00545    0.00075    2.30827
 56 Ti   -0.00415   -0.04474   -0.86291
 57 O    -0.79955    0.02281    0.03206
 58 O     0.79308    0.02002    0.01760
 59 O    -0.00873    0.04834   -1.01322
 60 O     0.00402    0.04157    0.68026
 61 Ti   -0.00958   -0.08202   -1.09847
 62 Ti   -0.00579    0.06127   -1.21835
 63 O    -0.00971   -0.02605    0.22930
 64 O     0.01617   -0.00914    0.21692
 65 O     0.01066   -0.03368    1.44048
 66 O     0.00092   -0.18091    1.33561
 67 Ti    0.00475    0.71536   -1.40788
 68 Ti    0.02606    1.32818   -1.61880
 69 O    -0.88197   -1.53046    0.97623
 70 O     0.88398   -1.56650    1.00149
 71 O     0.00466   -0.42000    0.32797
 72 N    -0.12390    0.07435   -0.20165
 73 N     0.22222   -0.29411    0.38360
 74 O    -0.13351    0.11555   -0.18886

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      3.275360    3.564320   26.169602    ( 0.0000,  0.0000,  0.0000)
  73 N      3.269373    4.120272   25.191592    ( 0.0000,  0.0000,  0.0000)
  74 O      3.311791    4.773977   24.170224    ( 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  11:38:52  -3.27   +inf  -615.743152    4      1      
iter:   2  11:42:01  -3.81  -3.19  -615.654599    2      1      
iter:   3  11:45:09  -4.13  -3.24  -615.701494    3      1      
iter:   4  11:48:18  -3.77  -3.47  -615.667452    3      1      
iter:   5  11:51:27  -4.32  -3.65  -615.706397    2      1      
iter:   6  11:54:36  -4.76  -3.50  -615.697516    2      1      
iter:   7  11:57:44  -4.41  -3.59  -615.659266    3      1      
iter:   8  12:00:52  -4.67  -3.70  -615.686681    2      1      
iter:   9  12:04:00  -5.19  -3.85  -615.674348    2      1      
iter:  10  12:07:08  -5.40  -4.27  -615.672789    2      1      
iter:  11  12:10:16  -5.73  -4.32  -615.675051    2      1      
iter:  12  12:13:24  -5.92  -4.63  -615.675165    2      1      
iter:  13  12:16:32  -6.35  -4.77  -615.674943    2      1      
iter:  14  12:19:40  -6.75  -4.85  -615.674921    2      1      
iter:  15  12:22:49  -7.03  -4.97  -615.674880    2      1      
iter:  16  12:25:57  -7.28  -5.06  -615.675019    2      1      
iter:  17  12:29:05  -7.53  -5.10  -615.674612    2      1      

Converged after 17 iterations.

Dipole moment: (-48.284391, -51.070132, 1.683578) |e|*Ang

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

Kinetic:       +655.260928
Potential:     -812.069459
External:        +0.000000
XC:            -490.400812
Entropy (-ST):   -0.276954
Local:          +31.673207
--------------------------
Free energy:   -615.813089
Extrapolated:  -615.674612

Fermi level: -5.16083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.39424    0.20259
  0   295     -5.37713    0.19931
  0   296     -4.93291    0.02064
  0   297     -4.90435    0.01588

  1   294     -5.43214    0.41680
  1   295     -5.40025    0.40728
  1   296     -4.90646    0.03238
  1   297     -4.89002    0.02778



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00487
  1 Ti   -0.00011    0.00563   -3.13753
  2 Ti    0.00011   -0.00178    3.26033
  3 O    -2.39115   -0.00037   -1.02053
  4 O     2.39093   -0.00038   -1.02047
  5 O    -0.00007   -0.00272    0.82770
  6 O    -0.00038    0.00668   -1.85443
  7 Ti    0.00323    0.00347    2.29366
  8 Ti   -0.00198    0.07235   -0.83711
  9 O    -0.74921    0.00315   -0.01209
 10 O     0.74357    0.00992   -0.02326
 11 O    -0.01071    0.03118   -1.00800
 12 O    -0.00218   -0.06872    0.69332
 13 Ti   -0.00061    0.00166   -1.08462
 14 Ti    0.00034   -0.06688   -1.22090
 15 O    -0.04237   -0.02602    0.24484
 16 O     0.04859   -0.01424    0.23251
 17 O     0.00907    0.04809    1.46499
 18 O     0.01188    0.12892    1.35120
 19 Ti    0.00124   -0.05423   -1.19241
 20 Ti    0.00068   -1.47116   -1.93468
 21 O    -0.27542    0.05901    0.27630
 22 O     0.27402    0.06673    0.25684
 23 O    -0.00977    0.42609    0.41390
 24 O     0.00001    0.00214    2.00532
 25 Ti   -0.00002   -0.01169   -3.13078
 26 Ti    0.00013   -0.00032    3.25649
 27 O    -2.39028    0.00155   -1.01965
 28 O     2.39006    0.00158   -1.01965
 29 O    -0.00065    0.00873    0.85566
 30 O    -0.00038    0.00453   -1.85064
 31 Ti    0.00204    0.00172    2.30781
 32 Ti   -0.00365   -0.02825   -0.87954
 33 O    -0.79236    0.03251    0.02039
 34 O     0.78900    0.02940    0.01358
 35 O    -0.01178    0.04130   -0.98434
 36 O    -0.00091   -0.01243    0.80703
 37 Ti   -0.00251    0.09915   -1.09486
 38 Ti    0.00139    0.01903   -1.30769
 39 O     0.00760   -0.00836    0.22450
 40 O     0.00541   -0.00638    0.22295
 41 O    -0.00323   -0.02307    1.07849
 42 O    -0.00312   -0.04749    1.45027
 43 Ti    0.00554   -0.57291   -1.47760
 44 Ti   -0.00069    0.12876   -3.03547
 45 O    -0.84969    1.46137    1.06776
 46 O     0.85097    1.46833    1.08154
 47 O     0.01801   -0.02364    0.97653
 48 O     0.00006   -0.00186    2.00671
 49 Ti   -0.00017    0.00366   -3.13739
 50 Ti    0.00014    0.00279    3.25967
 51 O    -2.38978   -0.00100   -1.01943
 52 O     2.38954   -0.00097   -1.01932
 53 O    -0.00121    0.01306    0.85123
 54 O    -0.00044   -0.00339   -1.85373
 55 Ti    0.00545    0.00076    2.30725
 56 Ti   -0.00415   -0.04473   -0.86512
 57 O    -0.79970    0.02279    0.03211
 58 O     0.79322    0.02000    0.01765
 59 O    -0.00873    0.04835   -1.01234
 60 O     0.00402    0.04170    0.68161
 61 Ti   -0.00958   -0.08230   -1.09991
 62 Ti   -0.00579    0.06135   -1.22072
 63 O    -0.00985   -0.02605    0.22979
 64 O     0.01632   -0.00914    0.21740
 65 O     0.01066   -0.03353    1.44203
 66 O     0.00092   -0.18066    1.33827
 67 Ti    0.00463    0.71414   -1.41029
 68 Ti    0.02613    1.32482   -1.62009
 69 O    -0.88150   -1.52968    0.97629
 70 O     0.88358   -1.56589    1.00148
 71 O     0.00469   -0.41874    0.33137
 72 N    -0.10461   -0.44666    0.71419
 73 N     0.19014    0.47467   -0.95136
 74 O    -0.12724   -0.11522    0.20375

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      3.274897    3.562589   26.172459    ( 0.0000,  0.0000,  0.0000)
  73 N      3.270215    4.122152   25.187836    ( 0.0000,  0.0000,  0.0000)
  74 O      3.311226    4.773548   24.171031    ( 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  13:23:06  -3.55   +inf  -615.655076    4      1      
iter:   2  13:26:14  -3.96  -3.21  -615.730429    2      1      
iter:   3  13:29:22  -4.31  -3.29  -615.677396    3      1      
iter:   4  13:32:31  -3.99  -3.65  -615.665107    3      1      
iter:   5  13:35:40  -4.35  -3.66  -615.707180    2      1      
iter:   6  13:38:48  -4.88  -3.54  -615.694774    2      1      
iter:   7  13:41:56  -5.00  -3.70  -615.680062    2      1      
iter:   8  13:45:05  -4.92  -4.16  -615.678850    2      1      
iter:   9  13:48:13  -5.37  -4.29  -615.678873    2      1      
iter:  10  13:51:20  -5.67  -4.36  -615.678770    2      1      
iter:  11  13:54:28  -5.79  -4.49  -615.678110    2      1      
iter:  12  13:57:35  -6.34  -4.67  -615.678845    2      1      
iter:  13  14:00:43  -6.65  -4.83  -615.678181    2      1      
iter:  14  14:03:50  -6.91  -4.93  -615.678707    2      1      
iter:  15  14:06:58  -7.05  -4.96  -615.678399    2      1      
iter:  16  14:10:06  -7.29  -5.06  -615.678475    2      1      
iter:  17  14:13:13  -7.48  -5.22  -615.678520    2      1      

Converged after 17 iterations.

Dipole moment: (-48.283921, -51.065849, 1.663967) |e|*Ang

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

Kinetic:       +654.652071
Potential:     -811.584135
External:        +0.000000
XC:            -490.282123
Entropy (-ST):   -0.276717
Local:          +31.674026
--------------------------
Free energy:   -615.816878
Extrapolated:  -615.678520

Fermi level: -5.17875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41161    0.20249
  0   295     -5.39505    0.19931
  0   296     -4.94947    0.02038
  0   297     -4.92249    0.01591

  1   294     -5.45044    0.41690
  1   295     -5.41799    0.40722
  1   296     -4.92357    0.03214
  1   297     -4.90771    0.02772



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00639
  1 Ti   -0.00011    0.00564   -3.13560
  2 Ti    0.00011   -0.00179    3.26031
  3 O    -2.39134   -0.00036   -1.02015
  4 O     2.39112   -0.00038   -1.02010
  5 O    -0.00008   -0.00274    0.82812
  6 O    -0.00038    0.00666   -1.85477
  7 Ti    0.00322    0.00348    2.29537
  8 Ti   -0.00198    0.07235   -0.83437
  9 O    -0.74902    0.00315   -0.01188
 10 O     0.74337    0.00992   -0.02305
 11 O    -0.01070    0.03117   -1.00846
 12 O    -0.00218   -0.06859    0.69248
 13 Ti   -0.00061    0.00174   -1.08280
 14 Ti    0.00034   -0.06680   -1.21891
 15 O    -0.04221   -0.02603    0.24456
 16 O     0.04844   -0.01425    0.23223
 17 O     0.00907    0.04808    1.46349
 18 O     0.01189    0.12901    1.34901
 19 Ti    0.00122   -0.05336   -1.18879
 20 Ti    0.00080   -1.47340   -1.93142
 21 O    -0.27603    0.05871    0.27525
 22 O     0.27464    0.06645    0.25576
 23 O    -0.00975    0.42625    0.40826
 24 O     0.00001    0.00213    2.00685
 25 Ti   -0.00002   -0.01170   -3.12889
 26 Ti    0.00013   -0.00032    3.25646
 27 O    -2.39046    0.00155   -1.01929
 28 O     2.39025    0.00158   -1.01929
 29 O    -0.00065    0.00873    0.85607
 30 O    -0.00038    0.00453   -1.85098
 31 Ti    0.00204    0.00169    2.30952
 32 Ti   -0.00366   -0.02825   -0.87672
 33 O    -0.79217    0.03249    0.02060
 34 O     0.78881    0.02937    0.01379
 35 O    -0.01178    0.04129   -0.98480
 36 O    -0.00090   -0.01244    0.80605
 37 Ti   -0.00250    0.09866   -1.09344
 38 Ti    0.00139    0.01905   -1.30567
 39 O     0.00757   -0.00831    0.22421
 40 O     0.00543   -0.00633    0.22267
 41 O    -0.00326   -0.02311    1.07743
 42 O    -0.00310   -0.04728    1.44822
 43 Ti    0.00534   -0.57442   -1.47370
 44 Ti   -0.00039    0.13242   -3.03902
 45 O    -0.85041    1.46208    1.06776
 46 O     0.85233    1.46957    1.08120
 47 O     0.01789   -0.02314    0.97405
 48 O     0.00006   -0.00187    2.00823
 49 Ti   -0.00017    0.00366   -3.13548
 50 Ti    0.00014    0.00280    3.25964
 51 O    -2.38997   -0.00101   -1.01907
 52 O     2.38972   -0.00098   -1.01896
 53 O    -0.00121    0.01307    0.85166
 54 O    -0.00044   -0.00337   -1.85408
 55 Ti    0.00545    0.00078    2.30896
 56 Ti   -0.00415   -0.04471   -0.86240
 57 O    -0.79951    0.02282    0.03232
 58 O     0.79303    0.02003    0.01786
 59 O    -0.00873    0.04834   -1.01279
 60 O     0.00402    0.04156    0.68082
 61 Ti   -0.00957   -0.08199   -1.09839
 62 Ti   -0.00580    0.06120   -1.21874
 63 O    -0.00986   -0.02606    0.22955
 64 O     0.01632   -0.00915    0.21717
 65 O     0.01065   -0.03364    1.44072
 66 O     0.00092   -0.18081    1.33620
 67 Ti    0.00469    0.71471   -1.40789
 68 Ti    0.02601    1.32779   -1.61875
 69 O    -0.88157   -1.53047    0.97553
 70 O     0.88345   -1.56601    1.00100
 71 O     0.00466   -0.41955    0.32789
 72 N    -0.09861   -0.03540   -0.02814
 73 N     0.17135   -0.09918    0.06012
 74 O    -0.11093    0.03439   -0.06180

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      3.273799    3.563586   26.172187    ( 0.0000,  0.0000,  0.0000)
  73 N      3.272106    4.121752   25.188606    ( 0.0000,  0.0000,  0.0000)
  74 O      3.309834    4.773969   24.171094    ( 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  14:57:13  -4.25   +inf  -615.685618    3      1      
iter:   2  15:00:21  -4.82  -3.97  -615.674155    2      1      
iter:   3  15:03:30  -5.09  -4.04  -615.681603    2      1      
iter:   4  15:06:38  -5.02  -4.27  -615.679558    3      1      
iter:   5  15:09:46  -5.60  -4.44  -615.679426    2      1      
iter:   6  15:12:53  -5.94  -4.62  -615.679121    2      1      
iter:   7  15:16:01  -6.10  -4.62  -615.678734    2      1      
iter:   8  15:19:10  -6.09  -4.84  -615.678595    2      1      
iter:   9  15:22:19  -6.66  -4.82  -615.678563    2      1      
iter:  10  15:25:27  -6.87  -5.04  -615.678781    2      1      
iter:  11  15:28:35  -7.14  -5.25  -615.678904    2      1      
iter:  12  15:31:43  -7.69  -5.44  -615.678966    2      1      

Converged after 12 iterations.

Dipole moment: (-48.283510, -51.066764, 1.668694) |e|*Ang

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

Kinetic:       +654.781460
Potential:     -811.684771
External:        +0.000000
XC:            -490.310544
Entropy (-ST):   -0.276697
Local:          +31.673236
--------------------------
Free energy:   -615.817314
Extrapolated:  -615.678966

Fermi level: -5.17430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40727    0.20251
  0   295     -5.39063    0.19931
  0   296     -4.94558    0.02049
  0   297     -4.91752    0.01583

  1   294     -5.44598    0.41689
  1   295     -5.41358    0.40724
  1   296     -4.91959    0.03228
  1   297     -4.90278    0.02759



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00621
  1 Ti   -0.00011    0.00564   -3.13618
  2 Ti    0.00011   -0.00179    3.26047
  3 O    -2.39119   -0.00037   -1.02033
  4 O     2.39097   -0.00038   -1.02028
  5 O    -0.00008   -0.00273    0.82802
  6 O    -0.00038    0.00666   -1.85454
  7 Ti    0.00322    0.00347    2.29465
  8 Ti   -0.00198    0.07238   -0.83551
  9 O    -0.74906    0.00314   -0.01193
 10 O     0.74341    0.00992   -0.02309
 11 O    -0.01071    0.03117   -1.00836
 12 O    -0.00218   -0.06866    0.69268
 13 Ti   -0.00061    0.00173   -1.08372
 14 Ti    0.00034   -0.06680   -1.21992
 15 O    -0.04228   -0.02602    0.24462
 16 O     0.04851   -0.01424    0.23230
 17 O     0.00906    0.04801    1.46413
 18 O     0.01190    0.12897    1.34981
 19 Ti    0.00123   -0.05357   -1.18938
 20 Ti    0.00075   -1.47303   -1.93219
 21 O    -0.27585    0.05883    0.27632
 22 O     0.27449    0.06658    0.25683
 23 O    -0.00981    0.42628    0.41075
 24 O     0.00001    0.00214    2.00670
 25 Ti   -0.00002   -0.01170   -3.12947
 26 Ti    0.00013   -0.00032    3.25662
 27 O    -2.39032    0.00155   -1.01946
 28 O     2.39010    0.00158   -1.01946
 29 O    -0.00065    0.00873    0.85597
 30 O    -0.00038    0.00453   -1.85075
 31 Ti    0.00204    0.00172    2.30883
 32 Ti   -0.00365   -0.02825   -0.87788
 33 O    -0.79221    0.03250    0.02057
 34 O     0.78885    0.02938    0.01376
 35 O    -0.01178    0.04129   -0.98471
 36 O    -0.00089   -0.01245    0.80628
 37 Ti   -0.00251    0.09872   -1.09443
 38 Ti    0.00140    0.01906   -1.30666
 39 O     0.00754   -0.00835    0.22426
 40 O     0.00547   -0.00638    0.22271
 41 O    -0.00329   -0.02311    1.07757
 42 O    -0.00307   -0.04737    1.44902
 43 Ti    0.00527   -0.57411   -1.47448
 44 Ti    0.00052    0.13082   -3.03995
 45 O    -0.84976    1.46148    1.06909
 46 O     0.85199    1.46905    1.08194
 47 O     0.01738   -0.02335    0.97608
 48 O     0.00006   -0.00188    2.00805
 49 Ti   -0.00017    0.00366   -3.13608
 50 Ti    0.00014    0.00279    3.25981
 51 O    -2.38982   -0.00100   -1.01924
 52 O     2.38958   -0.00097   -1.01913
 53 O    -0.00121    0.01307    0.85155
 54 O    -0.00044   -0.00338   -1.85385
 55 Ti    0.00545    0.00076    2.30827
 56 Ti   -0.00415   -0.04475   -0.86353
 57 O    -0.79955    0.02281    0.03229
 58 O     0.79307    0.02002    0.01783
 59 O    -0.00873    0.04834   -1.01270
 60 O     0.00402    0.04164    0.68100
 61 Ti   -0.00958   -0.08201   -1.09939
 62 Ti   -0.00579    0.06121   -1.21975
 63 O    -0.00991   -0.02604    0.22958
 64 O     0.01637   -0.00913    0.21719
 65 O     0.01063   -0.03353    1.44130
 66 O     0.00094   -0.18073    1.33699
 67 Ti    0.00457    0.71464   -1.40845
 68 Ti    0.02593    1.32719   -1.61925
 69 O    -0.88140   -1.53025    0.97649
 70 O     0.88317   -1.56534    1.00181
 71 O     0.00462   -0.41930    0.32973
 72 N    -0.08226   -0.13528    0.13609
 73 N     0.13786    0.02241   -0.14965
 74 O    -0.09226   -0.00370   -0.00643

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      3.272845    3.563770   26.172902    ( 0.0000,  0.0000,  0.0000)
  73 N      3.273724    4.122000   25.188086    ( 0.0000,  0.0000,  0.0000)
  74 O      3.308634    4.774147   24.171377    ( 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  16:13:10  -4.43   +inf  -615.670306    3      1      
iter:   2  16:16:18  -4.92  -3.93  -615.690276    2      1      
iter:   3  16:19:27  -5.23  -3.93  -615.678838    2      1      
iter:   4  16:22:36  -5.21  -4.47  -615.678031    2      1      
iter:   5  16:25:45  -5.85  -4.55  -615.680781    2      1      
iter:   6  16:28:54  -6.11  -4.59  -615.680417    2      1      
iter:   7  16:32:04  -6.22  -4.65  -615.680015    2      1      
iter:   8  16:35:14  -6.57  -4.87  -615.679298    2      1      
iter:   9  16:38:23  -6.99  -5.06  -615.679265    2      1      
iter:  10  16:41:31  -7.23  -5.16  -615.679120    2      1      
iter:  11  16:44:40  -7.46  -5.28  -615.679339    2      1      

Converged after 11 iterations.

Dipole moment: (-48.283069, -51.066061, 1.665825) |e|*Ang

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

Kinetic:       +654.720700
Potential:     -811.639531
External:        +0.000000
XC:            -490.295841
Entropy (-ST):   -0.276833
Local:          +31.673750
--------------------------
Free energy:   -615.817756
Extrapolated:  -615.679339

Fermi level: -5.17713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41021    0.20253
  0   295     -5.39340    0.19930
  0   296     -4.94859    0.02052
  0   297     -4.92015    0.01580

  1   294     -5.44865    0.41685
  1   295     -5.41642    0.40724
  1   296     -4.92270    0.03236
  1   297     -4.90532    0.02752



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00636
  1 Ti   -0.00011    0.00564   -3.13623
  2 Ti    0.00011   -0.00178    3.26024
  3 O    -2.39114   -0.00037   -1.02005
  4 O     2.39092   -0.00038   -1.02000
  5 O    -0.00008   -0.00272    0.82793
  6 O    -0.00038    0.00667   -1.85454
  7 Ti    0.00322    0.00348    2.29440
  8 Ti   -0.00198    0.07235   -0.83551
  9 O    -0.74916    0.00315   -0.01206
 10 O     0.74351    0.00992   -0.02323
 11 O    -0.01071    0.03117   -1.00860
 12 O    -0.00219   -0.06864    0.69256
 13 Ti   -0.00061    0.00171   -1.08307
 14 Ti    0.00035   -0.06690   -1.21878
 15 O    -0.04209   -0.02603    0.24460
 16 O     0.04832   -0.01425    0.23227
 17 O     0.00905    0.04817    1.46391
 18 O     0.01192    0.12901    1.34933
 19 Ti    0.00125   -0.05322   -1.19026
 20 Ti    0.00073   -1.47288   -1.93271
 21 O    -0.27598    0.05870    0.27453
 22 O     0.27463    0.06647    0.25503
 23 O    -0.00982    0.42627    0.40903
 24 O     0.00001    0.00213    2.00683
 25 Ti   -0.00002   -0.01170   -3.12950
 26 Ti    0.00013   -0.00032    3.25640
 27 O    -2.39026    0.00155   -1.01917
 28 O     2.39004    0.00158   -1.01918
 29 O    -0.00065    0.00873    0.85587
 30 O    -0.00038    0.00453   -1.85074
 31 Ti    0.00204    0.00170    2.30854
 32 Ti   -0.00365   -0.02826   -0.87793
 33 O    -0.79231    0.03250    0.02041
 34 O     0.78894    0.02939    0.01360
 35 O    -0.01178    0.04129   -0.98495
 36 O    -0.00089   -0.01244    0.80617
 37 Ti   -0.00251    0.09897   -1.09344
 38 Ti    0.00141    0.01896   -1.30579
 39 O     0.00779   -0.00834    0.22427
 40 O     0.00521   -0.00636    0.22271
 41 O    -0.00332   -0.02317    1.07778
 42 O    -0.00306   -0.04737    1.44831
 43 Ti    0.00522   -0.57534   -1.47568
 44 Ti    0.00089    0.13267   -3.04024
 45 O    -0.85018    1.46209    1.06767
 46 O     0.85283    1.46991    1.08007
 47 O     0.01708   -0.02312    0.97421
 48 O     0.00006   -0.00187    2.00820
 49 Ti   -0.00017    0.00366   -3.13611
 50 Ti    0.00014    0.00279    3.25957
 51 O    -2.38976   -0.00101   -1.01896
 52 O     2.38952   -0.00098   -1.01884
 53 O    -0.00121    0.01306    0.85147
 54 O    -0.00044   -0.00338   -1.85385
 55 Ti    0.00545    0.00076    2.30797
 56 Ti   -0.00415   -0.04471   -0.86354
 57 O    -0.79964    0.02281    0.03212
 58 O     0.79317    0.02002    0.01767
 59 O    -0.00873    0.04835   -1.01293
 60 O     0.00402    0.04162    0.68090
 61 Ti   -0.00957   -0.08226   -1.09849
 62 Ti   -0.00579    0.06139   -1.21871
 63 O    -0.00965   -0.02604    0.22955
 64 O     0.01610   -0.00914    0.21715
 65 O     0.01061   -0.03363    1.44106
 66 O     0.00095   -0.18074    1.33644
 67 Ti    0.00456    0.71549   -1.40950
 68 Ti    0.02584    1.32727   -1.61972
 69 O    -0.88212   -1.53118    0.97543
 70 O     0.88374   -1.56577    1.00081
 71 O     0.00459   -0.41956    0.32836
 72 N    -0.06874   -0.06866    0.00535
 73 N     0.11512   -0.06175    0.01455
 74 O    -0.07214    0.02672   -0.06148

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      3.270902    3.564626   26.173669    ( 0.0000,  0.0000,  0.0000)
  73 N      3.276975    4.122186   25.187963    ( 0.0000,  0.0000,  0.0000)
  74 O      3.306229    4.774810   24.171564    ( 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  17:16:17  -3.90   +inf  -615.674289    3      1      
iter:   2  17:19:25  -4.46  -4.11  -615.685763    2      1      
iter:   3  17:22:34  -4.81  -4.14  -615.680073    2      1      
iter:   4  17:25:42  -5.05  -4.48  -615.679788    2      1      
iter:   5  17:28:50  -5.27  -4.64  -615.680509    2      1      
iter:   6  17:31:58  -5.62  -4.71  -615.680431    2      1      
iter:   7  17:35:06  -5.96  -4.72  -615.680056    2      1      
iter:   8  17:38:14  -6.28  -4.88  -615.679689    2      1      
iter:   9  17:41:22  -6.54  -5.10  -615.679888    2      1      
iter:  10  17:44:30  -6.76  -5.18  -615.679629    2      1      
iter:  11  17:47:38  -6.94  -5.24  -615.679900    2      1      
iter:  12  17:50:46  -7.39  -5.49  -615.679849    2      1      
iter:  13  17:53:53  -7.56  -5.57  -615.679829    2      1      

Converged after 13 iterations.

Dipole moment: (-48.282318, -51.065902, 1.665072) |e|*Ang

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

Kinetic:       +654.666363
Potential:     -811.596151
External:        +0.000000
XC:            -490.284945
Entropy (-ST):   -0.276831
Local:          +31.673319
--------------------------
Free energy:   -615.818245
Extrapolated:  -615.679829

Fermi level: -5.17771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41069    0.20251
  0   295     -5.39399    0.19930
  0   296     -4.94956    0.02059
  0   297     -4.92015    0.01572

  1   294     -5.44930    0.41687
  1   295     -5.41697    0.40723
  1   296     -4.92378    0.03251
  1   297     -4.90522    0.02734



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00657
  1 Ti   -0.00011    0.00563   -3.13580
  2 Ti    0.00011   -0.00179    3.26064
  3 O    -2.39113   -0.00037   -1.01996
  4 O     2.39091   -0.00038   -1.01991
  5 O    -0.00008   -0.00272    0.82782
  6 O    -0.00038    0.00667   -1.85477
  7 Ti    0.00322    0.00347    2.29458
  8 Ti   -0.00198    0.07236   -0.83530
  9 O    -0.74918    0.00314   -0.01210
 10 O     0.74353    0.00992   -0.02326
 11 O    -0.01070    0.03117   -1.00858
 12 O    -0.00219   -0.06863    0.69247
 13 Ti   -0.00061    0.00172   -1.08346
 14 Ti    0.00035   -0.06683   -1.21960
 15 O    -0.04214   -0.02603    0.24448
 16 O     0.04837   -0.01426    0.23215
 17 O     0.00904    0.04813    1.46393
 18 O     0.01193    0.12910    1.34918
 19 Ti    0.00126   -0.05335   -1.19030
 20 Ti    0.00074   -1.47305   -1.93293
 21 O    -0.27592    0.05865    0.27458
 22 O     0.27460    0.06644    0.25509
 23 O    -0.00987    0.42636    0.40879
 24 O     0.00001    0.00213    2.00704
 25 Ti   -0.00002   -0.01170   -3.12906
 26 Ti    0.00013   -0.00032    3.25681
 27 O    -2.39025    0.00155   -1.01909
 28 O     2.39004    0.00158   -1.01909
 29 O    -0.00066    0.00873    0.85577
 30 O    -0.00038    0.00454   -1.85099
 31 Ti    0.00204    0.00171    2.30874
 32 Ti   -0.00365   -0.02825   -0.87769
 33 O    -0.79232    0.03250    0.02040
 34 O     0.78896    0.02939    0.01359
 35 O    -0.01177    0.04130   -0.98491
 36 O    -0.00088   -0.01244    0.80609
 37 Ti   -0.00251    0.09879   -1.09403
 38 Ti    0.00142    0.01902   -1.30642
 39 O     0.00770   -0.00833    0.22414
 40 O     0.00530   -0.00634    0.22258
 41 O    -0.00338   -0.02316    1.07750
 42 O    -0.00300   -0.04734    1.44839
 43 Ti    0.00508   -0.57472   -1.47550
 44 Ti    0.00254    0.13257   -3.04023
 45 O    -0.84972    1.46196    1.06831
 46 O     0.85309    1.47039    1.07990
 47 O     0.01654   -0.02304    0.97435
 48 O     0.00006   -0.00187    2.00841
 49 Ti   -0.00017    0.00367   -3.13566
 50 Ti    0.00014    0.00280    3.25998
 51 O    -2.38976   -0.00101   -1.01887
 52 O     2.38951   -0.00097   -1.01875
 53 O    -0.00121    0.01306    0.85136
 54 O    -0.00044   -0.00339   -1.85409
 55 Ti    0.00545    0.00076    2.30819
 56 Ti   -0.00415   -0.04473   -0.86333
 57 O    -0.79966    0.02281    0.03212
 58 O     0.79319    0.02002    0.01766
 59 O    -0.00872    0.04834   -1.01290
 60 O     0.00400    0.04161    0.68080
 61 Ti   -0.00957   -0.08210   -1.09904
 62 Ti   -0.00579    0.06127   -1.21946
 63 O    -0.00974   -0.02604    0.22945
 64 O     0.01619   -0.00914    0.21705
 65 O     0.01058   -0.03364    1.44107
 66 O     0.00096   -0.18088    1.33635
 67 Ti    0.00448    0.71499   -1.40933
 68 Ti    0.02571    1.32728   -1.61997
 69 O    -0.88217   -1.53163    0.97546
 70 O     0.88348   -1.56545    1.00106
 71 O     0.00458   -0.41968    0.32824
 72 N    -0.03967   -0.05277   -0.05457
 73 N     0.05742   -0.08875    0.07035
 74 O    -0.03686    0.01975   -0.06714

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      3.266532    3.566709   26.174746    ( 0.0000,  0.0000,  0.0000)
  73 N      3.283988    4.122347   25.188250    ( 0.0000,  0.0000,  0.0000)
  74 O      3.300816    4.776186   24.172056    ( 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  18:22:54  -3.23   +inf  -615.674544    2      1      
iter:   2  18:26:02  -3.80  -4.11  -615.685680    2      1      
iter:   3  18:29:10  -4.16  -4.07  -615.680190    2      1      
iter:   4  18:32:19  -4.46  -4.39  -615.680249    1      1      
iter:   5  18:35:26  -4.60  -4.37  -615.678509    2      1      
iter:   6  18:38:34  -4.96  -4.43  -615.680697    2      1      
iter:   7  18:41:41  -5.23  -4.57  -615.679881    2      1      
iter:   8  18:44:49  -5.58  -4.69  -615.680066    2      1      
iter:   9  18:47:57  -5.78  -4.75  -615.680706    2      1      
iter:  10  18:51:04  -6.11  -4.72  -615.679608    2      1      
iter:  11  18:54:12  -6.28  -4.95  -615.679619    2      1      
iter:  12  18:57:20  -6.57  -5.22  -615.679655    2      1      
iter:  13  19:00:28  -6.66  -5.40  -615.679822    2      1      
iter:  14  19:03:36  -6.96  -5.58  -615.679849    1      1      
iter:  15  19:06:45  -6.91  -5.70  -615.679912    2      1      
iter:  16  19:09:54  -7.27  -5.76  -615.679826    2      1      
iter:  17  19:13:03  -7.41  -5.97  -615.679845    1      1      

Converged after 17 iterations.

Dipole moment: (-48.280520, -51.066138, 1.665893) |e|*Ang

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

Kinetic:       +654.649184
Potential:     -811.582061
External:        +0.000000
XC:            -490.281847
Entropy (-ST):   -0.276862
Local:          +31.673309
--------------------------
Free energy:   -615.818276
Extrapolated:  -615.679845

Fermi level: -5.17702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41001    0.20252
  0   295     -5.39329    0.19930
  0   296     -4.94970    0.02075
  0   297     -4.91838    0.01556

  1   294     -5.44858    0.41686
  1   295     -5.41627    0.40723
  1   296     -4.92414    0.03283
  1   297     -4.90323    0.02701



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00627
  1 Ti   -0.00011    0.00564   -3.13610
  2 Ti    0.00011   -0.00179    3.26040
  3 O    -2.39116   -0.00037   -1.02012
  4 O     2.39093   -0.00038   -1.02007
  5 O    -0.00008   -0.00273    0.82788
  6 O    -0.00038    0.00667   -1.85462
  7 Ti    0.00322    0.00347    2.29450
  8 Ti   -0.00197    0.07236   -0.83551
  9 O    -0.74914    0.00314   -0.01200
 10 O     0.74349    0.00992   -0.02317
 11 O    -0.01071    0.03117   -1.00845
 12 O    -0.00220   -0.06864    0.69258
 13 Ti   -0.00062    0.00170   -1.08355
 14 Ti    0.00036   -0.06686   -1.21964
 15 O    -0.04218   -0.02603    0.24454
 16 O     0.04842   -0.01425    0.23222
 17 O     0.00902    0.04810    1.46406
 18 O     0.01192    0.12907    1.34943
 19 Ti    0.00135   -0.05336   -1.18981
 20 Ti    0.00080   -1.47331   -1.93272
 21 O    -0.27587    0.05867    0.27525
 22 O     0.27464    0.06654    0.25577
 23 O    -0.00981    0.42636    0.40945
 24 O     0.00001    0.00214    2.00673
 25 Ti   -0.00002   -0.01170   -3.12938
 26 Ti    0.00013   -0.00032    3.25657
 27 O    -2.39028    0.00155   -1.01925
 28 O     2.39007    0.00158   -1.01925
 29 O    -0.00066    0.00873    0.85583
 30 O    -0.00038    0.00453   -1.85082
 31 Ti    0.00204    0.00172    2.30866
 32 Ti   -0.00364   -0.02825   -0.87789
 33 O    -0.79229    0.03250    0.02048
 34 O     0.78892    0.02939    0.01368
 35 O    -0.01177    0.04130   -0.98478
 36 O    -0.00086   -0.01244    0.80620
 37 Ti   -0.00250    0.09879   -1.09415
 38 Ti    0.00141    0.01904   -1.30650
 39 O     0.00764   -0.00835    0.22419
 40 O     0.00536   -0.00633    0.22264
 41 O    -0.00351   -0.02315    1.07758
 42 O    -0.00298   -0.04735    1.44865
 43 Ti    0.00515   -0.57473   -1.47512
 44 Ti    0.00257    0.13287   -3.03952
 45 O    -0.84864    1.46102    1.06969
 46 O     0.85379    1.47103    1.07994
 47 O     0.01633   -0.02314    0.97493
 48 O     0.00006   -0.00187    2.00810
 49 Ti   -0.00017    0.00367   -3.13598
 50 Ti    0.00014    0.00279    3.25974
 51 O    -2.38979   -0.00101   -1.01903
 52 O     2.38954   -0.00097   -1.01892
 53 O    -0.00121    0.01306    0.85142
 54 O    -0.00044   -0.00338   -1.85393
 55 Ti    0.00545    0.00076    2.30811
 56 Ti   -0.00414   -0.04474   -0.86353
 57 O    -0.79962    0.02281    0.03220
 58 O     0.79315    0.02002    0.01775
 59 O    -0.00872    0.04834   -1.01278
 60 O     0.00400    0.04162    0.68091
 61 Ti   -0.00955   -0.08206   -1.09914
 62 Ti   -0.00580    0.06128   -1.21948
 63 O    -0.00981   -0.02603    0.22951
 64 O     0.01625   -0.00916    0.21711
 65 O     0.01052   -0.03361    1.44114
 66 O     0.00096   -0.18082    1.33659
 67 Ti    0.00484    0.71500   -1.40894
 68 Ti    0.02545    1.32738   -1.61964
 69 O    -0.88236   -1.53222    0.97527
 70 O     0.88301   -1.56450    1.00203
 71 O     0.00473   -0.41959    0.32876
 72 N     0.03668   -0.07844   -0.06436
 73 N    -0.02189   -0.05607    0.04805
 74 O     0.03145   -0.00995   -0.04968

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      3.264273    3.567657   26.175147    ( 0.0000,  0.0000,  0.0000)
  73 N      3.287849    4.122616   25.188365    ( 0.0000,  0.0000,  0.0000)
  74 O      3.297786    4.776730   24.172525    ( 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  19:41:16  -3.76   +inf  -615.679128    2      1      
iter:   2  19:44:25  -4.39  -4.66  -615.679187    2      1      
iter:   3  19:47:33  -4.75  -4.67  -615.679219    2      1      
iter:   4  19:50:41  -4.88  -4.66  -615.679434    2      1      
iter:   5  19:53:49  -5.28  -4.74  -615.678606    2      1      
iter:   6  19:56:58  -5.48  -4.78  -615.679629    2      1      
iter:   7  20:00:07  -5.80  -4.86  -615.679104    2      1      
iter:   8  20:03:15  -6.05  -4.92  -615.679367    2      1      
iter:   9  20:06:23  -6.12  -4.80  -615.679104    2      1      
iter:  10  20:09:32  -6.20  -4.78  -615.679874    2      1      
iter:  11  20:12:40  -6.48  -4.75  -615.678728    2      1      
iter:  12  20:15:48  -6.56  -4.90  -615.679398    2      1      
iter:  13  20:18:56  -7.05  -5.02  -615.679152    2      1      
iter:  14  20:22:04  -7.19  -5.11  -615.679363    2      1      
iter:  15  20:25:12  -7.32  -5.11  -615.679406    2      1      
iter:  16  20:28:20  -7.25  -5.18  -615.679274    2      1      
iter:  17  20:31:27  -7.54  -5.40  -615.679076    2      1      

Converged after 17 iterations.

Dipole moment: (-48.279687, -51.065971, 1.665524) |e|*Ang

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

Kinetic:       +654.672444
Potential:     -811.599992
External:        +0.000000
XC:            -490.286283
Entropy (-ST):   -0.277170
Local:          +31.673340
--------------------------
Free energy:   -615.817661
Extrapolated:  -615.679076

Fermi level: -5.17752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41050    0.20251
  0   295     -5.39364    0.19927
  0   296     -4.95075    0.02085
  0   297     -4.91857    0.01552

  1   294     -5.44883    0.41680
  1   295     -5.41668    0.40719
  1   296     -4.92536    0.03305
  1   297     -4.90327    0.02690



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00588
  1 Ti   -0.00011    0.00564   -3.13651
  2 Ti    0.00011   -0.00178    3.26014
  3 O    -2.39105   -0.00037   -1.02039
  4 O     2.39083   -0.00038   -1.02034
  5 O    -0.00008   -0.00272    0.82743
  6 O    -0.00038    0.00667   -1.85470
  7 Ti    0.00322    0.00348    2.29409
  8 Ti   -0.00197    0.07236   -0.83589
  9 O    -0.74916    0.00315   -0.01218
 10 O     0.74351    0.00993   -0.02334
 11 O    -0.01070    0.03117   -1.00857
 12 O    -0.00221   -0.06861    0.69239
 13 Ti   -0.00063    0.00170   -1.08342
 14 Ti    0.00035   -0.06692   -1.21947
 15 O    -0.04216   -0.02601    0.24454
 16 O     0.04841   -0.01424    0.23224
 17 O     0.00900    0.04812    1.46398
 18 O     0.01189    0.12906    1.34944
 19 Ti    0.00105   -0.05332   -1.19015
 20 Ti    0.00084   -1.47329   -1.93260
 21 O    -0.27579    0.05874    0.27510
 22 O     0.27474    0.06674    0.25544
 23 O    -0.01004    0.42655    0.40926
 24 O     0.00001    0.00214    2.00634
 25 Ti   -0.00002   -0.01170   -3.12978
 26 Ti    0.00014   -0.00032    3.25631
 27 O    -2.39017    0.00155   -1.01951
 28 O     2.38996    0.00158   -1.01951
 29 O    -0.00066    0.00873    0.85537
 30 O    -0.00038    0.00453   -1.85091
 31 Ti    0.00204    0.00171    2.30824
 32 Ti   -0.00364   -0.02826   -0.87830
 33 O    -0.79231    0.03250    0.02030
 34 O     0.78894    0.02939    0.01351
 35 O    -0.01177    0.04129   -0.98492
 36 O    -0.00085   -0.01246    0.80602
 37 Ti   -0.00243    0.09878   -1.09405
 38 Ti    0.00128    0.01908   -1.30634
 39 O     0.00769   -0.00837    0.22415
 40 O     0.00530   -0.00630    0.22267
 41 O    -0.00347   -0.02315    1.07753
 42 O    -0.00334   -0.04732    1.44864
 43 Ti    0.00409   -0.57490   -1.47513
 44 Ti    0.00333    0.13318   -3.03856
 45 O    -0.84804    1.46133    1.07090
 46 O     0.85461    1.47065    1.07944
 47 O     0.01454   -0.02344    0.97473
 48 O     0.00006   -0.00186    2.00772
 49 Ti   -0.00017    0.00367   -3.13639
 50 Ti    0.00014    0.00279    3.25948
 51 O    -2.38968   -0.00101   -1.01930
 52 O     2.38944   -0.00098   -1.01919
 53 O    -0.00121    0.01306    0.85096
 54 O    -0.00043   -0.00338   -1.85401
 55 Ti    0.00546    0.00075    2.30770
 56 Ti   -0.00414   -0.04473   -0.86392
 57 O    -0.79964    0.02281    0.03202
 58 O     0.79317    0.02001    0.01757
 59 O    -0.00872    0.04834   -1.01292
 60 O     0.00399    0.04161    0.68072
 61 Ti   -0.00949   -0.08205   -1.09900
 62 Ti   -0.00580    0.06129   -1.21924
 63 O    -0.00978   -0.02602    0.22949
 64 O     0.01621   -0.00921    0.21716
 65 O     0.01046   -0.03364    1.44113
 66 O     0.00091   -0.18085    1.33659
 67 Ti    0.00373    0.71514   -1.40951
 68 Ti    0.02541    1.32736   -1.61988
 69 O    -0.88211   -1.53335    0.97551
 70 O     0.88308   -1.56343    1.00122
 71 O     0.00418   -0.41952    0.32837
 72 N     0.08205   -0.09340   -0.08109
 73 N    -0.08595   -0.06474    0.06451
 74 O     0.06218   -0.01334   -0.06547

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      3.266019    3.566795   26.174574    ( 0.0000,  0.0000,  0.0000)
  73 N      3.285667    4.122758   25.188415    ( 0.0000,  0.0000,  0.0000)
  74 O      3.299332    4.776213   24.172350    ( 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  20:54:09  -4.19   +inf  -615.690131    2      1      
iter:   2  20:57:18  -4.69  -3.99  -615.668379    2      1      
iter:   3  21:00:26  -5.05  -3.93  -615.680224    2      1      
iter:   4  21:03:34  -5.40  -4.73  -615.680209    2      1      
iter:   5  21:06:41  -5.59  -4.73  -615.678994    2      1      
iter:   6  21:09:49  -5.74  -4.74  -615.680216    2      1      
iter:   7  21:12:57  -6.07  -4.73  -615.680301    2      1      
iter:   8  21:16:04  -6.34  -4.76  -615.679791    2      1      
iter:   9  21:19:12  -6.69  -4.79  -615.679707    2      1      
iter:  10  21:22:19  -6.82  -4.81  -615.679827    2      1      
iter:  11  21:25:27  -6.48  -4.81  -615.679242    2      1      
iter:  12  21:28:34  -6.29  -4.56  -615.679541    2      1      
iter:  13  21:31:41  -6.78  -4.90  -615.679808    2      1      
iter:  14  21:34:49  -6.81  -4.95  -615.678942    2      1      
iter:  15  21:37:57  -6.99  -4.86  -615.679438    2      1      
iter:  16  21:41:04  -7.44  -5.22  -615.679551    2      1      

Converged after 16 iterations.

Dipole moment: (-48.280010, -51.066022, 1.666109) |e|*Ang

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

Kinetic:       +654.700820
Potential:     -811.620974
External:        +0.000000
XC:            -490.294324
Entropy (-ST):   -0.277127
Local:          +31.673490
--------------------------
Free energy:   -615.818115
Extrapolated:  -615.679551

Fermi level: -5.17678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40974    0.20251
  0   295     -5.39293    0.19927
  0   296     -4.94975    0.02080
  0   297     -4.91806    0.01555

  1   294     -5.44816    0.41682
  1   295     -5.41595    0.40720
  1   296     -4.92426    0.03294
  1   297     -4.90285    0.02697



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00630
  1 Ti   -0.00011    0.00564   -3.13631
  2 Ti    0.00011   -0.00179    3.26036
  3 O    -2.39110   -0.00037   -1.02024
  4 O     2.39088   -0.00038   -1.02019
  5 O    -0.00008   -0.00273    0.82778
  6 O    -0.00038    0.00666   -1.85466
  7 Ti    0.00322    0.00348    2.29417
  8 Ti   -0.00197    0.07233   -0.83581
  9 O    -0.74914    0.00314   -0.01220
 10 O     0.74349    0.00992   -0.02337
 11 O    -0.01071    0.03116   -1.00863
 12 O    -0.00220   -0.06864    0.69255
 13 Ti   -0.00061    0.00168   -1.08346
 14 Ti    0.00034   -0.06692   -1.21956
 15 O    -0.04223   -0.02605    0.24465
 16 O     0.04847   -0.01428    0.23234
 17 O     0.00903    0.04807    1.46410
 18 O     0.01187    0.12900    1.34924
 19 Ti    0.00135   -0.05350   -1.19097
 20 Ti    0.00079   -1.47342   -1.93386
 21 O    -0.27575    0.05863    0.27497
 22 O     0.27460    0.06653    0.25551
 23 O    -0.00973    0.42635    0.40885
 24 O     0.00001    0.00213    2.00675
 25 Ti   -0.00002   -0.01171   -3.12959
 26 Ti    0.00013   -0.00032    3.25652
 27 O    -2.39023    0.00155   -1.01937
 28 O     2.39001    0.00158   -1.01937
 29 O    -0.00066    0.00873    0.85573
 30 O    -0.00038    0.00454   -1.85086
 31 Ti    0.00204    0.00171    2.30832
 32 Ti   -0.00364   -0.02824   -0.87820
 33 O    -0.79228    0.03250    0.02027
 34 O     0.78891    0.02939    0.01348
 35 O    -0.01178    0.04130   -0.98494
 36 O    -0.00085   -0.01243    0.80617
 37 Ti   -0.00246    0.09886   -1.09411
 38 Ti    0.00136    0.01911   -1.30641
 39 O     0.00759   -0.00832    0.22429
 40 O     0.00539   -0.00628    0.22277
 41 O    -0.00353   -0.02314    1.07751
 42 O    -0.00308   -0.04730    1.44852
 43 Ti    0.00538   -0.57497   -1.47671
 44 Ti   -0.00009    0.13383   -3.04306
 45 O    -0.84791    1.46041    1.06952
 46 O     0.85370    1.47080    1.07955
 47 O     0.01679   -0.02305    0.97457
 48 O     0.00006   -0.00186    2.00814
 49 Ti   -0.00017    0.00367   -3.13620
 50 Ti    0.00014    0.00280    3.25969
 51 O    -2.38973   -0.00101   -1.01915
 52 O     2.38949   -0.00098   -1.01903
 53 O    -0.00121    0.01307    0.85132
 54 O    -0.00044   -0.00338   -1.85396
 55 Ti    0.00545    0.00076    2.30779
 56 Ti   -0.00414   -0.04472   -0.86382
 57 O    -0.79962    0.02281    0.03200
 58 O     0.79314    0.02002    0.01755
 59 O    -0.00873    0.04834   -1.01295
 60 O     0.00399    0.04163    0.68089
 61 Ti   -0.00951   -0.08210   -1.09902
 62 Ti   -0.00581    0.06127   -1.21934
 63 O    -0.00987   -0.02604    0.22966
 64 O     0.01630   -0.00919    0.21727
 65 O     0.01051   -0.03365    1.44121
 66 O     0.00093   -0.18083    1.33653
 67 Ti    0.00516    0.71534   -1.41042
 68 Ti    0.02543    1.32720   -1.62038
 69 O    -0.88203   -1.53206    0.97471
 70 O     0.88270   -1.56394    1.00195
 71 O     0.00480   -0.41953    0.32832
 72 N     0.04512   -0.07559   -0.04839
 73 N    -0.03955   -0.06287    0.05793
 74 O     0.05170    0.00411   -0.06945

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      3.269219    3.565486   26.173183    ( 0.0000,  0.0000,  0.0000)
  73 N      3.282801    4.123260   25.189271    ( 0.0000,  0.0000,  0.0000)
  74 O      3.301442    4.775513   24.171872    ( 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  21:48:48  -3.83   +inf  -615.696373    3      1      
iter:   2  21:51:57  -4.36  -3.76  -615.664706    2      1      
iter:   3  21:55:06  -4.70  -3.75  -615.681726    3      1      
iter:   4  21:58:14  -4.83  -4.31  -615.678765    3      1      
iter:   5  22:01:22  -5.21  -4.42  -615.683316    2      1      
iter:   6  22:04:30  -5.57  -4.36  -615.682066    2      1      
iter:   7  22:07:38  -5.73  -4.49  -615.678368    2      1      
iter:   8  22:10:46  -6.15  -4.62  -615.680023    2      1      
iter:   9  22:13:54  -6.49  -4.89  -615.679944    2      1      
iter:  10  22:17:01  -6.74  -4.99  -615.680051    2      1      
iter:  11  22:20:09  -6.97  -5.23  -615.680004    2      1      
iter:  12  22:23:17  -7.29  -5.40  -615.680004    2      1      
iter:  13  22:26:25  -7.60  -5.56  -615.680041    2      1      

Converged after 13 iterations.

Dipole moment: (-48.280820, -51.066314, 1.668293) |e|*Ang

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

Kinetic:       +654.794664
Potential:     -811.694119
External:        +0.000000
XC:            -490.315413
Entropy (-ST):   -0.276714
Local:          +31.673184
--------------------------
Free energy:   -615.818398
Extrapolated:  -615.680041

Fermi level: -5.17471

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40785    0.20254
  0   295     -5.39109    0.19932
  0   296     -4.94748    0.02076
  0   297     -4.91609    0.01556

  1   294     -5.44635    0.41688
  1   295     -5.41409    0.40727
  1   296     -4.92169    0.03279
  1   297     -4.90113    0.02706



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00610
  1 Ti   -0.00011    0.00564   -3.13660
  2 Ti    0.00011   -0.00179    3.26013
  3 O    -2.39115   -0.00037   -1.02042
  4 O     2.39093   -0.00038   -1.02036
  5 O    -0.00008   -0.00272    0.82768
  6 O    -0.00038    0.00666   -1.85464
  7 Ti    0.00322    0.00348    2.29429
  8 Ti   -0.00197    0.07236   -0.83583
  9 O    -0.74914    0.00314   -0.01211
 10 O     0.74349    0.00992   -0.02328
 11 O    -0.01071    0.03117   -1.00843
 12 O    -0.00220   -0.06865    0.69265
 13 Ti   -0.00061    0.00170   -1.08368
 14 Ti    0.00035   -0.06682   -1.21986
 15 O    -0.04224   -0.02602    0.24462
 16 O     0.04848   -0.01424    0.23230
 17 O     0.00902    0.04806    1.46418
 18 O     0.01189    0.12902    1.34979
 19 Ti    0.00127   -0.05347   -1.18980
 20 Ti    0.00069   -1.47312   -1.93231
 21 O    -0.27580    0.05876    0.27603
 22 O     0.27459    0.06663    0.25648
 23 O    -0.00988    0.42645    0.41041
 24 O     0.00001    0.00214    2.00658
 25 Ti   -0.00002   -0.01171   -3.12989
 26 Ti    0.00013   -0.00032    3.25629
 27 O    -2.39027    0.00155   -1.01954
 28 O     2.39006    0.00158   -1.01954
 29 O    -0.00066    0.00873    0.85562
 30 O    -0.00038    0.00453   -1.85085
 31 Ti    0.00204    0.00170    2.30846
 32 Ti   -0.00364   -0.02825   -0.87822
 33 O    -0.79228    0.03250    0.02038
 34 O     0.78892    0.02939    0.01357
 35 O    -0.01178    0.04129   -0.98477
 36 O    -0.00086   -0.01245    0.80629
 37 Ti   -0.00249    0.09875   -1.09433
 38 Ti    0.00139    0.01905   -1.30665
 39 O     0.00758   -0.00834    0.22428
 40 O     0.00542   -0.00633    0.22274
 41 O    -0.00348   -0.02315    1.07768
 42 O    -0.00309   -0.04737    1.44906
 43 Ti    0.00518   -0.57443   -1.47490
 44 Ti    0.00076    0.13168   -3.04086
 45 O    -0.84862    1.46116    1.07046
 46 O     0.85342    1.47033    1.08061
 47 O     0.01612   -0.02326    0.97606
 48 O     0.00006   -0.00187    2.00794
 49 Ti   -0.00017    0.00367   -3.13649
 50 Ti    0.00014    0.00279    3.25947
 51 O    -2.38978   -0.00101   -1.01933
 52 O     2.38954   -0.00097   -1.01921
 53 O    -0.00121    0.01306    0.85121
 54 O    -0.00044   -0.00338   -1.85395
 55 Ti    0.00545    0.00077    2.30791
 56 Ti   -0.00414   -0.04473   -0.86385
 57 O    -0.79962    0.02281    0.03210
 58 O     0.79315    0.02001    0.01764
 59 O    -0.00873    0.04834   -1.01277
 60 O     0.00401    0.04163    0.68097
 61 Ti   -0.00954   -0.08201   -1.09927
 62 Ti   -0.00581    0.06124   -1.21969
 63 O    -0.00987   -0.02605    0.22961
 64 O     0.01632   -0.00918    0.21721
 65 O     0.01053   -0.03357    1.44130
 66 O     0.00094   -0.18078    1.33695
 67 Ti    0.00463    0.71481   -1.40882
 68 Ti    0.02561    1.32715   -1.61932
 69 O    -0.88198   -1.53192    0.97617
 70 O     0.88299   -1.56440    1.00215
 71 O     0.00457   -0.41951    0.32959
 72 N    -0.00816   -0.12018    0.09365
 73 N     0.01573   -0.00648   -0.11384
 74 O     0.01827   -0.00449   -0.02543

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      3.269774    3.564995   26.173325    ( 0.0000,  0.0000,  0.0000)
  73 N      3.283254    4.123860   25.189022    ( 0.0000,  0.0000,  0.0000)
  74 O      3.301140    4.775449   24.171886    ( 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  23:00:42  -5.15   +inf  -615.672508    3      1      
iter:   2  23:03:50  -5.48  -4.02  -615.688815    2      1      
iter:   3  23:06:59  -5.89  -4.03  -615.679770    2      1      
iter:   4  23:10:06  -5.73  -4.57  -615.679039    2      1      
iter:   5  23:13:15  -6.45  -4.67  -615.680913    2      1      
iter:   6  23:16:23  -6.63  -4.76  -615.680508    2      1      
iter:   7  23:19:31  -6.74  -4.85  -615.680294    2      1      
iter:   8  23:22:39  -6.99  -5.08  -615.679980    2      1      
iter:   9  23:25:47  -7.49  -5.22  -615.680018    2      1      

Converged after 9 iterations.

Dipole moment: (-48.280748, -51.065767, 1.666168) |e|*Ang

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

Kinetic:       +654.731288
Potential:     -811.645203
External:        +0.000000
XC:            -490.301330
Entropy (-ST):   -0.276829
Local:          +31.673641
--------------------------
Free energy:   -615.818432
Extrapolated:  -615.680018

Fermi level: -5.17678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40983    0.20253
  0   295     -5.39310    0.19931
  0   296     -4.94952    0.02076
  0   297     -4.91826    0.01558

  1   294     -5.44839    0.41687
  1   295     -5.41609    0.40724
  1   296     -4.92376    0.03279
  1   297     -4.90328    0.02708



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00635
  1 Ti   -0.00011    0.00564   -3.13606
  2 Ti    0.00011   -0.00179    3.26038
  3 O    -2.39099   -0.00037   -1.01996
  4 O     2.39076   -0.00038   -1.01991
  5 O    -0.00008   -0.00272    0.82772
  6 O    -0.00038    0.00666   -1.85471
  7 Ti    0.00322    0.00347    2.29437
  8 Ti   -0.00197    0.07236   -0.83553
  9 O    -0.74917    0.00314   -0.01215
 10 O     0.74352    0.00992   -0.02332
 11 O    -0.01071    0.03117   -1.00868
 12 O    -0.00219   -0.06866    0.69233
 13 Ti   -0.00061    0.00171   -1.08376
 14 Ti    0.00035   -0.06678   -1.21986
 15 O    -0.04212   -0.02602    0.24439
 16 O     0.04835   -0.01425    0.23207
 17 O     0.00903    0.04812    1.46381
 18 O     0.01190    0.12904    1.34908
 19 Ti    0.00126   -0.05339   -1.18978
 20 Ti    0.00067   -1.47315   -1.93194
 21 O    -0.27591    0.05865    0.27500
 22 O     0.27470    0.06651    0.25545
 23 O    -0.00991    0.42650    0.40962
 24 O     0.00001    0.00213    2.00683
 25 Ti   -0.00002   -0.01171   -3.12933
 26 Ti    0.00013   -0.00032    3.25654
 27 O    -2.39011    0.00155   -1.01909
 28 O     2.38989    0.00158   -1.01909
 29 O    -0.00066    0.00873    0.85566
 30 O    -0.00038    0.00453   -1.85092
 31 Ti    0.00204    0.00170    2.30854
 32 Ti   -0.00364   -0.02825   -0.87791
 33 O    -0.79231    0.03250    0.02033
 34 O     0.78895    0.02938    0.01353
 35 O    -0.01177    0.04129   -0.98502
 36 O    -0.00087   -0.01245    0.80596
 37 Ti   -0.00250    0.09867   -1.09440
 38 Ti    0.00140    0.01903   -1.30666
 39 O     0.00767   -0.00835    0.22405
 40 O     0.00533   -0.00635    0.22250
 41 O    -0.00346   -0.02315    1.07735
 42 O    -0.00304   -0.04735    1.44840
 43 Ti    0.00515   -0.57457   -1.47456
 44 Ti    0.00183    0.13241   -3.03964
 45 O    -0.84904    1.46158    1.06976
 46 O     0.85376    1.47069    1.07973
 47 O     0.01574   -0.02309    0.97566
 48 O     0.00006   -0.00187    2.00819
 49 Ti   -0.00017    0.00367   -3.13593
 50 Ti    0.00014    0.00280    3.25972
 51 O    -2.38961   -0.00101   -1.01887
 52 O     2.38937   -0.00098   -1.01875
 53 O    -0.00121    0.01306    0.85124
 54 O    -0.00044   -0.00338   -1.85402
 55 Ti    0.00545    0.00077    2.30799
 56 Ti   -0.00414   -0.04473   -0.86355
 57 O    -0.79965    0.02281    0.03205
 58 O     0.79318    0.02002    0.01759
 59 O    -0.00872    0.04835   -1.01301
 60 O     0.00400    0.04164    0.68067
 61 Ti   -0.00955   -0.08196   -1.09936
 62 Ti   -0.00580    0.06120   -1.21971
 63 O    -0.00978   -0.02603    0.22937
 64 O     0.01622   -0.00914    0.21697
 65 O     0.01054   -0.03361    1.44089
 66 O     0.00095   -0.18080    1.33625
 67 Ti    0.00452    0.71484   -1.40855
 68 Ti    0.02559    1.32723   -1.61910
 69 O    -0.88247   -1.53232    0.97598
 70 O     0.88339   -1.56466    1.00179
 71 O     0.00452   -0.41973    0.32903
 72 N     0.00083   -0.06977    0.00655
 73 N     0.00070   -0.07318   -0.00587
 74 O     0.01995    0.01635   -0.05200

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      3.273450    3.563168   26.172387    ( 0.0000,  0.0000,  0.0000)
  73 N      3.283019    4.125264   25.189064    ( 0.0000,  0.0000,  0.0000)
  74 O      3.300973    4.775080   24.171662    ( 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  00:15:53  -4.21   +inf  -615.676232    2      1      
iter:   2  00:19:01  -4.82  -4.29  -615.683762    2      1      
iter:   3  00:22:08  -5.20  -4.28  -615.679153    2      1      
iter:   4  00:25:16  -5.34  -4.64  -615.679544    2      1      
iter:   5  00:28:23  -5.78  -4.79  -615.679939    2      1      
iter:   6  00:31:31  -6.03  -4.92  -615.680105    2      1      
iter:   7  00:34:39  -6.22  -4.89  -615.679948    2      1      
iter:   8  00:37:46  -6.68  -5.18  -615.679860    2      1      
iter:   9  00:40:54  -7.08  -5.27  -615.679772    2      1      
iter:  10  00:44:02  -7.37  -5.40  -615.679941    2      1      
iter:  11  00:47:10  -7.73  -5.57  -615.679780    1      1      

Converged after 11 iterations.

Dipole moment: (-48.280850, -51.064829, 1.663490) |e|*Ang

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

Kinetic:       +654.707079
Potential:     -811.622981
External:        +0.000000
XC:            -490.298608
Entropy (-ST):   -0.277093
Local:          +31.673276
--------------------------
Free energy:   -615.818326
Extrapolated:  -615.679780

Fermi level: -5.17929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41219    0.20250
  0   295     -5.39548    0.19928
  0   296     -4.95195    0.02074
  0   297     -4.92112    0.01563

  1   294     -5.45079    0.41685
  1   295     -5.41846    0.40720
  1   296     -4.92609    0.03273
  1   297     -4.90625    0.02720



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00629
  1 Ti   -0.00011    0.00564   -3.13610
  2 Ti    0.00011   -0.00179    3.26040
  3 O    -2.39110   -0.00037   -1.02009
  4 O     2.39088   -0.00038   -1.02003
  5 O    -0.00008   -0.00272    0.82774
  6 O    -0.00038    0.00667   -1.85473
  7 Ti    0.00322    0.00347    2.29453
  8 Ti   -0.00197    0.07236   -0.83533
  9 O    -0.74912    0.00314   -0.01211
 10 O     0.74347    0.00992   -0.02327
 11 O    -0.01071    0.03116   -1.00869
 12 O    -0.00219   -0.06862    0.69232
 13 Ti   -0.00061    0.00172   -1.08321
 14 Ti    0.00035   -0.06690   -1.21911
 15 O    -0.04209   -0.02603    0.24446
 16 O     0.04833   -0.01425    0.23214
 17 O     0.00905    0.04816    1.46379
 18 O     0.01188    0.12906    1.34918
 19 Ti    0.00127   -0.05292   -1.18959
 20 Ti    0.00056   -1.47320   -1.93230
 21 O    -0.27594    0.05863    0.27478
 22 O     0.27471    0.06648    0.25522
 23 O    -0.00995    0.42646    0.40875
 24 O     0.00001    0.00213    2.00677
 25 Ti   -0.00002   -0.01172   -3.12937
 26 Ti    0.00013   -0.00032    3.25657
 27 O    -2.39022    0.00155   -1.01921
 28 O     2.39001    0.00158   -1.01921
 29 O    -0.00066    0.00873    0.85568
 30 O    -0.00038    0.00453   -1.85093
 31 Ti    0.00204    0.00171    2.30868
 32 Ti   -0.00364   -0.02825   -0.87772
 33 O    -0.79227    0.03250    0.02037
 34 O     0.78891    0.02939    0.01357
 35 O    -0.01177    0.04129   -0.98504
 36 O    -0.00087   -0.01244    0.80594
 37 Ti   -0.00250    0.09874   -1.09380
 38 Ti    0.00140    0.01899   -1.30613
 39 O     0.00774   -0.00834    0.22412
 40 O     0.00525   -0.00634    0.22257
 41 O    -0.00344   -0.02317    1.07748
 42 O    -0.00307   -0.04735    1.44828
 43 Ti    0.00539   -0.57565   -1.47493
 44 Ti    0.00137    0.13276   -3.04390
 45 O    -0.84939    1.46192    1.06925
 46 O     0.85377    1.47073    1.07921
 47 O     0.01570   -0.02296    0.97465
 48 O     0.00006   -0.00187    2.00813
 49 Ti   -0.00017    0.00368   -3.13597
 50 Ti    0.00014    0.00279    3.25974
 51 O    -2.38973   -0.00101   -1.01899
 52 O     2.38949   -0.00097   -1.01888
 53 O    -0.00121    0.01305    0.85127
 54 O    -0.00044   -0.00338   -1.85403
 55 Ti    0.00545    0.00076    2.30812
 56 Ti   -0.00414   -0.04473   -0.86336
 57 O    -0.79961    0.02281    0.03208
 58 O     0.79313    0.02001    0.01763
 59 O    -0.00873    0.04835   -1.01302
 60 O     0.00401    0.04160    0.68065
 61 Ti   -0.00954   -0.08204   -1.09880
 62 Ti   -0.00580    0.06136   -1.21901
 63 O    -0.00969   -0.02604    0.22942
 64 O     0.01614   -0.00915    0.21703
 65 O     0.01055   -0.03364    1.44092
 66 O     0.00095   -0.18081    1.33628
 67 Ti    0.00458    0.71547   -1.40904
 68 Ti    0.02567    1.32754   -1.61960
 69 O    -0.88241   -1.53222    0.97541
 70 O     0.88341   -1.56498    1.00121
 71 O     0.00454   -0.41984    0.32849
 72 N    -0.02494   -0.00831   -0.04054
 73 N     0.02141   -0.17717    0.10002
 74 O     0.01153    0.05730   -0.09467

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      3.276185    3.561622   26.172765    ( 0.0000,  0.0000,  0.0000)
  73 N      3.281619    4.125721   25.188057    ( 0.0000,  0.0000,  0.0000)
  74 O      3.302004    4.774755   24.171441    ( 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  01:51:56  -4.13   +inf  -615.664869    3      1      
iter:   2  01:55:05  -4.64  -3.67  -615.697459    2      1      
iter:   3  01:58:13  -5.03  -3.71  -615.678869    2      1      
iter:   4  02:01:21  -4.81  -4.14  -615.675919    3      1      
iter:   5  02:04:29  -5.40  -4.21  -615.683301    2      1      
iter:   6  02:07:38  -5.72  -4.23  -615.681390    2      1      
iter:   7  02:10:46  -5.88  -4.37  -615.680763    2      1      
iter:   8  02:13:54  -6.03  -4.56  -615.679121    2      1      
iter:   9  02:17:02  -6.57  -4.79  -615.679253    2      1      
iter:  10  02:20:11  -6.82  -4.92  -615.679183    2      1      
iter:  11  02:23:20  -7.03  -5.06  -615.679145    2      1      
iter:  12  02:26:29  -7.27  -5.22  -615.679194    2      1      
iter:  13  02:29:37  -7.69  -5.38  -615.679309    2      1      

Converged after 13 iterations.

Dipole moment: (-48.281268, -51.063829, 1.658366) |e|*Ang

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

Kinetic:       +654.509676
Potential:     -811.466263
External:        +0.000000
XC:            -490.256978
Entropy (-ST):   -0.276925
Local:          +31.672719
--------------------------
Free energy:   -615.817772
Extrapolated:  -615.679309

Fermi level: -5.18388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41668    0.20248
  0   295     -5.40012    0.19929
  0   296     -4.95575    0.02060
  0   297     -4.92613    0.01569

  1   294     -5.45553    0.41689
  1   295     -5.42305    0.40720
  1   296     -4.92994    0.03251
  1   297     -4.91124    0.02731



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00681
  1 Ti   -0.00011    0.00564   -3.13542
  2 Ti    0.00011   -0.00179    3.26062
  3 O    -2.39108   -0.00037   -1.01981
  4 O     2.39086   -0.00038   -1.01976
  5 O    -0.00008   -0.00272    0.82782
  6 O    -0.00038    0.00667   -1.85488
  7 Ti    0.00322    0.00347    2.29496
  8 Ti   -0.00198    0.07239   -0.83440
  9 O    -0.74910    0.00314   -0.01207
 10 O     0.74345    0.00992   -0.02324
 11 O    -0.01071    0.03117   -1.00895
 12 O    -0.00219   -0.06854    0.69191
 13 Ti   -0.00061    0.00174   -1.08285
 14 Ti    0.00035   -0.06681   -1.21862
 15 O    -0.04208   -0.02604    0.24422
 16 O     0.04832   -0.01426    0.23190
 17 O     0.00906    0.04821    1.46323
 18 O     0.01188    0.12919    1.34827
 19 Ti    0.00128   -0.05280   -1.18880
 20 Ti    0.00051   -1.47348   -1.93170
 21 O    -0.27601    0.05847    0.27420
 22 O     0.27475    0.06632    0.25464
 23 O    -0.00993    0.42660    0.40764
 24 O     0.00001    0.00213    2.00729
 25 Ti   -0.00002   -0.01172   -3.12868
 26 Ti    0.00013   -0.00032    3.25679
 27 O    -2.39021    0.00155   -1.01894
 28 O     2.38999    0.00158   -1.01894
 29 O    -0.00065    0.00874    0.85576
 30 O    -0.00038    0.00453   -1.85109
 31 Ti    0.00204    0.00173    2.30913
 32 Ti   -0.00365   -0.02825   -0.87674
 33 O    -0.79225    0.03251    0.02042
 34 O     0.78889    0.02939    0.01362
 35 O    -0.01177    0.04130   -0.98527
 36 O    -0.00087   -0.01245    0.80548
 37 Ti   -0.00251    0.09862   -1.09350
 38 Ti    0.00140    0.01900   -1.30553
 39 O     0.00774   -0.00830    0.22390
 40 O     0.00526   -0.00630    0.22235
 41 O    -0.00339   -0.02317    1.07678
 42 O    -0.00307   -0.04724    1.44763
 43 Ti    0.00555   -0.57563   -1.47387
 44 Ti    0.00084    0.13339   -3.04404
 45 O    -0.84993    1.46254    1.06860
 46 O     0.85386    1.47111    1.07900
 47 O     0.01595   -0.02276    0.97410
 48 O     0.00006   -0.00187    2.00864
 49 Ti   -0.00017    0.00368   -3.13528
 50 Ti    0.00014    0.00279    3.25996
 51 O    -2.38971   -0.00101   -1.01872
 52 O     2.38947   -0.00097   -1.01860
 53 O    -0.00121    0.01306    0.85136
 54 O    -0.00044   -0.00338   -1.85419
 55 Ti    0.00545    0.00074    2.30857
 56 Ti   -0.00415   -0.04476   -0.86244
 57 O    -0.79959    0.02281    0.03214
 58 O     0.79311    0.02002    0.01768
 59 O    -0.00873    0.04834   -1.01327
 60 O     0.00401    0.04152    0.68025
 61 Ti   -0.00955   -0.08199   -1.09847
 62 Ti   -0.00580    0.06125   -1.21851
 63 O    -0.00970   -0.02606    0.22921
 64 O     0.01615   -0.00917    0.21682
 65 O     0.01057   -0.03372    1.44042
 66 O     0.00094   -0.18097    1.33546
 67 Ti    0.00467    0.71530   -1.40831
 68 Ti    0.02574    1.32794   -1.61942
 69 O    -0.88252   -1.53232    0.97513
 70 O     0.88363   -1.56561    1.00093
 71 O     0.00456   -0.42021    0.32780
 72 N    -0.03092    0.10623   -0.24053
 73 N     0.04814   -0.32579    0.36130
 74 O    -0.00352    0.09329   -0.14472

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      3.281345    3.558593   26.174535    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278744    4.126529   25.185150    ( 0.0000,  0.0000,  0.0000)
  74 O      3.304156    4.774207   24.170916    ( 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  03:35:53  -3.43   +inf  -615.627657    4      1      
iter:   2  03:39:03  -3.63  -3.07  -615.775032    3      1      
iter:   3  03:42:12  -4.24  -3.14  -615.694971    3      1      
iter:   4  03:45:20  -3.77  -3.53  -615.624819    3      1      
iter:   5  03:48:29  -4.36  -3.19  -615.676598    3      1      
iter:   6  03:51:37  -4.65  -3.98  -615.686955    2      1      
iter:   7  03:54:45  -4.84  -3.79  -615.694152    2      1      
iter:   8  03:57:53  -4.95  -3.70  -615.674289    3      1      
iter:   9  04:01:02  -5.33  -4.37  -615.672058    2      1      
iter:  10  04:04:10  -5.81  -4.28  -615.674180    2      1      
iter:  11  04:07:18  -5.88  -4.56  -615.673239    2      1      
iter:  12  04:10:27  -6.45  -4.66  -615.674412    2      1      
iter:  13  04:13:35  -6.73  -4.83  -615.674151    2      1      
iter:  14  04:16:43  -7.05  -5.01  -615.674235    2      1      
iter:  15  04:19:52  -7.32  -5.06  -615.674199    2      1      
iter:  16  04:23:00  -7.41  -5.19  -615.674260    2      1      

Converged after 16 iterations.

Dipole moment: (-48.281964, -51.061157, 1.644299) |e|*Ang

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

Kinetic:       +653.962812
Potential:     -811.029120
External:        +0.000000
XC:            -490.141003
Entropy (-ST):   -0.277749
Local:          +31.671925
--------------------------
Free energy:   -615.813135
Extrapolated:  -615.674260

Fermi level: -5.19715

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.42929    0.20236
  0   295     -5.41289    0.19919
  0   296     -4.96762    0.02033
  0   297     -4.94105    0.01593

  1   294     -5.46847    0.41680
  1   295     -5.43577    0.40701
  1   296     -4.94213    0.03218
  1   297     -4.92596    0.02768



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00707
  1 Ti   -0.00011    0.00564   -3.13460
  2 Ti    0.00011   -0.00179    3.26046
  3 O    -2.39099   -0.00037   -1.01990
  4 O     2.39077   -0.00038   -1.01985
  5 O    -0.00008   -0.00273    0.82742
  6 O    -0.00038    0.00666   -1.85513
  7 Ti    0.00322    0.00348    2.29551
  8 Ti   -0.00198    0.07241   -0.83319
  9 O    -0.74895    0.00314   -0.01218
 10 O     0.74330    0.00992   -0.02335
 11 O    -0.01071    0.03117   -1.00915
 12 O    -0.00218   -0.06843    0.69124
 13 Ti   -0.00061    0.00177   -1.08127
 14 Ti    0.00035   -0.06679   -1.21621
 15 O    -0.04205   -0.02605    0.24400
 16 O     0.04828   -0.01427    0.23168
 17 O     0.00908    0.04828    1.46227
 18 O     0.01187    0.12926    1.34684
 19 Ti    0.00126   -0.05208   -1.18697
 20 Ti    0.00046   -1.47439   -1.93054
 21 O    -0.27645    0.05826    0.27306
 22 O     0.27515    0.06608    0.25348
 23 O    -0.00995    0.42659    0.40339
 24 O     0.00001    0.00213    2.00755
 25 Ti   -0.00002   -0.01172   -3.12785
 26 Ti    0.00013   -0.00032    3.25662
 27 O    -2.39011    0.00155   -1.01903
 28 O     2.38990    0.00158   -1.01903
 29 O    -0.00065    0.00874    0.85534
 30 O    -0.00038    0.00453   -1.85134
 31 Ti    0.00204    0.00173    2.30970
 32 Ti   -0.00365   -0.02825   -0.87549
 33 O    -0.79212    0.03249    0.02032
 34 O     0.78875    0.02937    0.01351
 35 O    -0.01177    0.04129   -0.98546
 36 O    -0.00089   -0.01246    0.80472
 37 Ti   -0.00251    0.09860   -1.09193
 38 Ti    0.00140    0.01897   -1.30323
 39 O     0.00775   -0.00825    0.22370
 40 O     0.00525   -0.00626    0.22216
 41 O    -0.00331   -0.02320    1.07604
 42 O    -0.00310   -0.04714    1.44629
 43 Ti    0.00569   -0.57669   -1.47210
 44 Ti    0.00022    0.13562   -3.04821
 45 O    -0.85102    1.46337    1.06751
 46 O     0.85416    1.47130    1.07854
 47 O     0.01610   -0.02228    0.97116
 48 O     0.00006   -0.00187    2.00891
 49 Ti   -0.00017    0.00368   -3.13445
 50 Ti    0.00014    0.00280    3.25979
 51 O    -2.38961   -0.00100   -1.01881
 52 O     2.38937   -0.00097   -1.01870
 53 O    -0.00121    0.01307    0.85096
 54 O    -0.00044   -0.00337   -1.85444
 55 Ti    0.00545    0.00074    2.30914
 56 Ti   -0.00415   -0.04476   -0.86125
 57 O    -0.79945    0.02283    0.03203
 58 O     0.79298    0.02004    0.01757
 59 O    -0.00873    0.04833   -1.01346
 60 O     0.00402    0.04140    0.67961
 61 Ti   -0.00956   -0.08206   -1.09687
 62 Ti   -0.00580    0.06122   -1.21617
 63 O    -0.00967   -0.02607    0.22903
 64 O     0.01612   -0.00917    0.21665
 65 O     0.01061   -0.03381    1.43959
 66 O     0.00093   -0.18107    1.33410
 67 Ti    0.00471    0.71554   -1.40730
 68 Ti    0.02584    1.32941   -1.61918
 69 O    -0.88256   -1.53216    0.97450
 70 O     0.88390   -1.56617    1.00003
 71 O     0.00451   -0.42058    0.32492
 72 N    -0.06261    0.42639   -0.79762
 73 N     0.10120   -0.73503    1.07581
 74 O    -0.03183    0.18835   -0.29479

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      3.282205    3.561630   26.169430    ( 0.0000,  0.0000,  0.0000)
  73 N      3.275652    4.122288   25.190170    ( 0.0000,  0.0000,  0.0000)
  74 O      3.306970    4.774444   24.171720    ( 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  05:17:41  -3.09   +inf  -615.799045    4      1      
iter:   2  05:20:50  -3.62  -3.01  -615.659859    2      1      
iter:   3  05:23:58  -3.99  -3.10  -615.718383    3      1      
iter:   4  05:27:06  -3.54  -3.33  -615.650228    4      1      
iter:   5  05:30:14  -3.87  -3.29  -615.745914    3      1      
iter:   6  05:33:22  -4.26  -3.27  -615.733533    3      1      
iter:   7  05:36:30  -4.08  -3.33  -615.661154    3      1      
iter:   8  05:39:38  -4.78  -3.61  -615.690206    2      1      
iter:   9  05:42:46  -4.86  -3.79  -615.674918    3      1      
iter:  10  05:45:54  -5.08  -4.01  -615.685751    3      1      
iter:  11  05:49:01  -5.43  -4.03  -615.682313    2      1      
iter:  12  05:52:09  -5.68  -4.21  -615.678124    2      1      
iter:  13  05:55:17  -6.05  -4.53  -615.678749    2      1      
iter:  14  05:58:25  -6.26  -4.74  -615.678210    2      1      
iter:  15  06:01:32  -6.59  -4.82  -615.678462    2      1      
iter:  16  06:04:41  -6.86  -4.95  -615.678397    2      1      
iter:  17  06:07:49  -7.17  -5.07  -615.678275    2      1      
iter:  18  06:10:58  -7.53  -5.25  -615.678365    2      1      

Converged after 18 iterations.

Dipole moment: (-48.282972, -51.067351, 1.672761) |e|*Ang

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

Kinetic:       +655.078555
Potential:     -811.917433
External:        +0.000000
XC:            -490.374362
Entropy (-ST):   -0.276516
Local:          +31.673133
--------------------------
Free energy:   -615.816623
Extrapolated:  -615.678365

Fermi level: -5.17046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40381    0.20258
  0   295     -5.38698    0.19935
  0   296     -4.94252    0.02063
  0   297     -4.91329    0.01577

  1   294     -5.44218    0.41690
  1   295     -5.41000    0.40732
  1   296     -4.91607    0.03237
  1   297     -4.89895    0.02759



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00587
  1 Ti   -0.00011    0.00564   -3.13666
  2 Ti    0.00011   -0.00179    3.26051
  3 O    -2.39119   -0.00037   -1.02010
  4 O     2.39097   -0.00038   -1.02005
  5 O    -0.00008   -0.00273    0.82791
  6 O    -0.00038    0.00666   -1.85458
  7 Ti    0.00322    0.00346    2.29445
  8 Ti   -0.00198    0.07237   -0.83607
  9 O    -0.74926    0.00314   -0.01194
 10 O     0.74361    0.00992   -0.02311
 11 O    -0.01071    0.03118   -1.00780
 12 O    -0.00218   -0.06866    0.69325
 13 Ti   -0.00061    0.00168   -1.08433
 14 Ti    0.00035   -0.06676   -1.22071
 15 O    -0.04226   -0.02603    0.24465
 16 O     0.04848   -0.01425    0.23232
 17 O     0.00908    0.04808    1.46500
 18 O     0.01185    0.12910    1.35068
 19 Ti    0.00124   -0.05387   -1.19031
 20 Ti    0.00043   -1.47225   -1.93314
 21 O    -0.27567    0.05887    0.27600
 22 O     0.27433    0.06664    0.25646
 23 O    -0.00993    0.42674    0.41267
 24 O     0.00001    0.00213    2.00635
 25 Ti   -0.00002   -0.01172   -3.12995
 26 Ti    0.00013   -0.00032    3.25667
 27 O    -2.39032    0.00155   -1.01923
 28 O     2.39010    0.00158   -1.01923
 29 O    -0.00066    0.00873    0.85586
 30 O    -0.00038    0.00453   -1.85078
 31 Ti    0.00204    0.00172    2.30863
 32 Ti   -0.00365   -0.02824   -0.87847
 33 O    -0.79241    0.03251    0.02056
 34 O     0.78905    0.02939    0.01376
 35 O    -0.01178    0.04130   -0.98411
 36 O    -0.00090   -0.01244    0.80697
 37 Ti   -0.00252    0.09876   -1.09484
 38 Ti    0.00140    0.01908   -1.30735
 39 O     0.00761   -0.00834    0.22431
 40 O     0.00539   -0.00636    0.22277
 41 O    -0.00325   -0.02312    1.07826
 42 O    -0.00312   -0.04745    1.45017
 43 Ti    0.00582   -0.57336   -1.47499
 44 Ti   -0.00011    0.13113   -3.03800
 45 O    -0.84999    1.46217    1.06951
 46 O     0.85204    1.46932    1.08153
 47 O     0.01669   -0.02343    0.97769
 48 O     0.00006   -0.00187    2.00771
 49 Ti   -0.00017    0.00367   -3.13655
 50 Ti    0.00014    0.00279    3.25985
 51 O    -2.38983   -0.00101   -1.01901
 52 O     2.38959   -0.00098   -1.01890
 53 O    -0.00121    0.01306    0.85145
 54 O    -0.00044   -0.00338   -1.85388
 55 Ti    0.00545    0.00076    2.30809
 56 Ti   -0.00415   -0.04475   -0.86408
 57 O    -0.79975    0.02280    0.03229
 58 O     0.79328    0.02001    0.01783
 59 O    -0.00873    0.04835   -1.01213
 60 O     0.00402    0.04162    0.68158
 61 Ti   -0.00957   -0.08198   -1.09983
 62 Ti   -0.00580    0.06118   -1.22049
 63 O    -0.00984   -0.02606    0.22962
 64 O     0.01630   -0.00915    0.21723
 65 O     0.01063   -0.03355    1.44201
 66 O     0.00091   -0.18085    1.33784
 67 Ti    0.00459    0.71417   -1.40845
 68 Ti    0.02607    1.32591   -1.61948
 69 O    -0.88203   -1.53083    0.97714
 70 O     0.88375   -1.56603    1.00227
 71 O     0.00456   -0.41961    0.33101
 72 N    -0.08084   -0.24755    0.38885
 73 N     0.14363    0.15431   -0.43826
 74 O    -0.07433   -0.00962    0.02512

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      3.277371    3.562795   26.173338    ( 0.0000,  0.0000,  0.0000)
  73 N      3.279845    4.122165   25.187321    ( 0.0000,  0.0000,  0.0000)
  74 O      3.304640    4.775192   24.172378    ( 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  06:36:51  -3.35   +inf  -615.641113    3      1      
iter:   2  06:39:59  -3.72  -3.18  -615.753475    3      1      
iter:   3  06:43:07  -4.19  -3.23  -615.691123    3      1      
iter:   4  06:46:15  -3.90  -3.64  -615.647649    3      1      
iter:   5  06:49:22  -4.46  -3.41  -615.691123    3      1      
iter:   6  06:52:30  -4.74  -3.80  -615.695984    2      1      
iter:   7  06:55:37  -4.94  -3.74  -615.699394    2      1      
iter:   8  06:58:45  -5.08  -3.71  -615.683210    2      1      
iter:   9  07:01:53  -5.37  -4.22  -615.679448    2      1      
iter:  10  07:05:01  -5.90  -4.42  -615.681752    2      1      
iter:  11  07:08:08  -5.69  -4.41  -615.677069    2      1      
iter:  12  07:11:16  -6.26  -4.46  -615.679039    2      1      
iter:  13  07:14:24  -6.63  -4.78  -615.679385    2      1      
iter:  14  07:17:33  -6.84  -4.97  -615.679753    2      1      
iter:  15  07:20:41  -7.26  -5.08  -615.679738    2      1      
iter:  16  07:23:48  -7.49  -5.12  -615.679672    2      1      

Converged after 16 iterations.

Dipole moment: (-48.281738, -51.065048, 1.660907) |e|*Ang

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

Kinetic:       +654.604854
Potential:     -811.545319
External:        +0.000000
XC:            -490.273648
Entropy (-ST):   -0.276927
Local:          +31.672904
--------------------------
Free energy:   -615.818136
Extrapolated:  -615.679672

Fermi level: -5.18171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41475    0.20253
  0   295     -5.39796    0.19930
  0   296     -4.95353    0.02059
  0   297     -4.92429    0.01574

  1   294     -5.45320    0.41685
  1   295     -5.42097    0.40723
  1   296     -4.92767    0.03248
  1   297     -4.90942    0.02740



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00674
  1 Ti   -0.00011    0.00564   -3.13556
  2 Ti    0.00011   -0.00179    3.26010
  3 O    -2.39122   -0.00037   -1.02002
  4 O     2.39100   -0.00038   -1.01996
  5 O    -0.00008   -0.00273    0.82819
  6 O    -0.00038    0.00666   -1.85450
  7 Ti    0.00322    0.00348    2.29487
  8 Ti   -0.00198    0.07237   -0.83500
  9 O    -0.74912    0.00315   -0.01196
 10 O     0.74348    0.00992   -0.02312
 11 O    -0.01071    0.03118   -1.00818
 12 O    -0.00219   -0.06856    0.69289
 13 Ti   -0.00061    0.00171   -1.08309
 14 Ti    0.00035   -0.06682   -1.21893
 15 O    -0.04221   -0.02603    0.24451
 16 O     0.04844   -0.01425    0.23219
 17 O     0.00907    0.04817    1.46387
 18 O     0.01189    0.12908    1.34905
 19 Ti    0.00127   -0.05324   -1.18963
 20 Ti    0.00054   -1.47338   -1.93265
 21 O    -0.27600    0.05862    0.27412
 22 O     0.27470    0.06643    0.25460
 23 O    -0.00992    0.42634    0.40703
 24 O     0.00001    0.00213    2.00721
 25 Ti   -0.00002   -0.01171   -3.12881
 26 Ti    0.00013   -0.00032    3.25626
 27 O    -2.39034    0.00155   -1.01914
 28 O     2.39012    0.00158   -1.01914
 29 O    -0.00065    0.00874    0.85616
 30 O    -0.00038    0.00453   -1.85070
 31 Ti    0.00204    0.00169    2.30905
 32 Ti   -0.00365   -0.02825   -0.87737
 33 O    -0.79228    0.03249    0.02054
 34 O     0.78892    0.02938    0.01374
 35 O    -0.01178    0.04130   -0.98450
 36 O    -0.00088   -0.01246    0.80654
 37 Ti   -0.00251    0.09865   -1.09365
 38 Ti    0.00140    0.01904   -1.30572
 39 O     0.00770   -0.00828    0.22420
 40 O     0.00530   -0.00629    0.22265
 41 O    -0.00335   -0.02315    1.07763
 42 O    -0.00303   -0.04731    1.44838
 43 Ti    0.00553   -0.57483   -1.47482
 44 Ti    0.00155    0.13444   -3.03845
 45 O    -0.84987    1.46227    1.06822
 46 O     0.85320    1.47051    1.07935
 47 O     0.01637   -0.02297    0.97334
 48 O     0.00006   -0.00187    2.00858
 49 Ti   -0.00017    0.00367   -3.13541
 50 Ti    0.00014    0.00280    3.25944
 51 O    -2.38984   -0.00101   -1.01893
 52 O     2.38960   -0.00097   -1.01881
 53 O    -0.00121    0.01307    0.85174
 54 O    -0.00044   -0.00337   -1.85380
 55 Ti    0.00545    0.00077    2.30850
 56 Ti   -0.00415   -0.04473   -0.86302
 57 O    -0.79962    0.02282    0.03227
 58 O     0.79315    0.02003    0.01781
 59 O    -0.00873    0.04835   -1.01251
 60 O     0.00400    0.04152    0.68124
 61 Ti   -0.00956   -0.08198   -1.09862
 62 Ti   -0.00580    0.06123   -1.21878
 63 O    -0.00975   -0.02608    0.22953
 64 O     0.01620   -0.00918    0.21713
 65 O     0.01060   -0.03370    1.44096
 66 O     0.00095   -0.18085    1.33622
 67 Ti    0.00457    0.71494   -1.40883
 68 Ti    0.02584    1.32760   -1.61983
 69 O    -0.88212   -1.53169    0.97491
 70 O     0.88343   -1.56568    1.00084
 71 O     0.00461   -0.41977    0.32694
 72 N    -0.04056    0.02280   -0.16201
 73 N     0.07291   -0.19182    0.25902
 74 O    -0.02992    0.05880   -0.13487

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      3.276467    3.564088   26.172961    ( 0.0000,  0.0000,  0.0000)
  73 N      3.281911    4.121826   25.189042    ( 0.0000,  0.0000,  0.0000)
  74 O      3.303135    4.775893   24.171540    ( 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  08:30:03  -4.08   +inf  -615.689818    3      1      
iter:   2  08:33:12  -4.66  -3.82  -615.673569    2      1      
iter:   3  08:36:21  -4.83  -3.88  -615.687444    3      1      
iter:   4  08:39:29  -4.76  -3.97  -615.680529    3      1      
iter:   5  08:42:37  -5.49  -4.34  -615.680269    2      1      
iter:   6  08:45:45  -5.64  -4.46  -615.679637    2      1      
iter:   7  08:48:54  -5.63  -4.43  -615.679951    2      1      
iter:   8  08:52:02  -6.09  -4.73  -615.679739    2      1      
iter:   9  08:55:11  -6.51  -4.86  -615.680514    2      1      
iter:  10  08:58:20  -6.76  -4.88  -615.679388    2      1      
iter:  11  09:01:28  -7.00  -5.00  -615.680047    2      1      
iter:  12  09:04:36  -7.49  -5.24  -615.679871    2      1      

Converged after 12 iterations.

Dipole moment: (-48.281248, -51.066993, 1.669758) |e|*Ang

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

Kinetic:       +654.710162
Potential:     -811.629053
External:        +0.000000
XC:            -490.293788
Entropy (-ST):   -0.277056
Local:          +31.671336
--------------------------
Free energy:   -615.818399
Extrapolated:  -615.679871

Fermi level: -5.17352

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40649    0.20251
  0   295     -5.38972    0.19929
  0   296     -4.94586    0.02069
  0   297     -4.91568    0.01568

  1   294     -5.44497    0.41684
  1   295     -5.41273    0.40721
  1   296     -4.91995    0.03262
  1   297     -4.90086    0.02730



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00568
  1 Ti   -0.00011    0.00564   -3.13667
  2 Ti    0.00011   -0.00179    3.26004
  3 O    -2.39126   -0.00036   -1.02053
  4 O     2.39104   -0.00038   -1.02048
  5 O    -0.00008   -0.00273    0.82779
  6 O    -0.00038    0.00666   -1.85454
  7 Ti    0.00322    0.00349    2.29451
  8 Ti   -0.00197    0.07231   -0.83577
  9 O    -0.74909    0.00315   -0.01199
 10 O     0.74344    0.00993   -0.02316
 11 O    -0.01071    0.03115   -1.00826
 12 O    -0.00219   -0.06870    0.69279
 13 Ti   -0.00061    0.00170   -1.08318
 14 Ti    0.00035   -0.06695   -1.21913
 15 O    -0.04222   -0.02600    0.24486
 16 O     0.04845   -0.01423    0.23254
 17 O     0.00907    0.04806    1.46443
 18 O     0.01189    0.12895    1.35018
 19 Ti    0.00126   -0.05337   -1.18999
 20 Ti    0.00051   -1.47307   -1.93260
 21 O    -0.27584    0.05894    0.27605
 22 O     0.27457    0.06677    0.25651
 23 O    -0.00997    0.42615    0.41051
 24 O     0.00001    0.00214    2.00614
 25 Ti   -0.00002   -0.01171   -3.12997
 26 Ti    0.00013   -0.00032    3.25619
 27 O    -2.39039    0.00155   -1.01966
 28 O     2.39017    0.00158   -1.01966
 29 O    -0.00066    0.00873    0.85572
 30 O    -0.00038    0.00453   -1.85074
 31 Ti    0.00204    0.00166    2.30863
 32 Ti   -0.00364   -0.02827   -0.87821
 33 O    -0.79223    0.03248    0.02045
 34 O     0.78887    0.02936    0.01365
 35 O    -0.01178    0.04129   -0.98467
 36 O    -0.00088   -0.01243    0.80637
 37 Ti   -0.00250    0.09891   -1.09367
 38 Ti    0.00140    0.01897   -1.30612
 39 O     0.00761   -0.00839    0.22450
 40 O     0.00539   -0.00640    0.22296
 41 O    -0.00338   -0.02319    1.07802
 42 O    -0.00305   -0.04751    1.44911
 43 Ti    0.00545   -0.57502   -1.47544
 44 Ti    0.00172    0.13051   -3.03995
 45 O    -0.84917    1.46131    1.06976
 46 O     0.85289    1.46959    1.08030
 47 O     0.01585   -0.02345    0.97552
 48 O     0.00006   -0.00187    2.00752
 49 Ti   -0.00017    0.00367   -3.13658
 50 Ti    0.00014    0.00280    3.25938
 51 O    -2.38990   -0.00100   -1.01945
 52 O     2.38965   -0.00097   -1.01933
 53 O    -0.00121    0.01307    0.85132
 54 O    -0.00044   -0.00337   -1.85384
 55 Ti    0.00545    0.00081    2.30806
 56 Ti   -0.00414   -0.04467   -0.86380
 57 O    -0.79957    0.02283    0.03216
 58 O     0.79309    0.02003    0.01771
 59 O    -0.00873    0.04837   -1.01262
 60 O     0.00401    0.04169    0.68110
 61 Ti   -0.00955   -0.08214   -1.09869
 62 Ti   -0.00580    0.06144   -1.21904
 63 O    -0.00983   -0.02602    0.22978
 64 O     0.01628   -0.00913    0.21738
 65 O     0.01058   -0.03347    1.44153
 66 O     0.00095   -0.18063    1.33724
 67 Ti    0.00447    0.71534   -1.40920
 68 Ti    0.02577    1.32729   -1.61965
 69 O    -0.88180   -1.53115    0.97566
 70 O     0.88304   -1.56457    1.00138
 71 O     0.00454   -0.41897    0.32951
 72 N    -0.02858   -0.13863    0.12230
 73 N     0.04826    0.04466   -0.17198
 74 O    -0.00930   -0.04542    0.03394

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      3.277132    3.563443   26.173134    ( 0.0000,  0.0000,  0.0000)
  73 N      3.281175    4.122261   25.188278    ( 0.0000,  0.0000,  0.0000)
  74 O      3.303971    4.775171   24.172188    ( 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  09:44:48  -4.62   +inf  -615.685185    3      1      
iter:   2  09:47:57  -5.16  -4.05  -615.673491    2      1      
iter:   3  09:51:05  -5.41  -4.02  -615.682633    2      1      
iter:   4  09:54:13  -5.27  -4.28  -615.679798    2      1      
iter:   5  09:57:21  -6.05  -4.65  -615.680133    2      1      
iter:   6  10:00:29  -6.02  -4.74  -615.680204    2      1      
iter:   7  10:03:36  -6.15  -4.74  -615.680055    2      1      
iter:   8  10:06:44  -6.68  -5.15  -615.679525    1      1      
iter:   9  10:09:52  -7.13  -5.11  -615.680148    2      1      
iter:  10  10:12:59  -7.51  -5.28  -615.679894    2      1      

Converged after 10 iterations.

Dipole moment: (-48.281406, -51.065857, 1.665160) |e|*Ang

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

Kinetic:       +654.693713
Potential:     -811.617420
External:        +0.000000
XC:            -490.292620
Entropy (-ST):   -0.277025
Local:          +31.674945
--------------------------
Free energy:   -615.818407
Extrapolated:  -615.679894

Fermi level: -5.17790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41099    0.20253
  0   295     -5.39412    0.19929
  0   296     -4.95011    0.02066
  0   297     -4.92022    0.01570

  1   294     -5.44931    0.41682
  1   295     -5.41717    0.40723
  1   296     -4.92421    0.03258
  1   297     -4.90539    0.02734



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00592
  1 Ti   -0.00011    0.00564   -3.13664
  2 Ti    0.00011   -0.00179    3.25995
  3 O    -2.39113   -0.00037   -1.02025
  4 O     2.39091   -0.00038   -1.02019
  5 O    -0.00008   -0.00272    0.82775
  6 O    -0.00038    0.00667   -1.85459
  7 Ti    0.00322    0.00348    2.29419
  8 Ti   -0.00198    0.07234   -0.83580
  9 O    -0.74917    0.00314   -0.01216
 10 O     0.74353    0.00992   -0.02333
 11 O    -0.01071    0.03116   -1.00849
 12 O    -0.00219   -0.06865    0.69259
 13 Ti   -0.00061    0.00170   -1.08325
 14 Ti    0.00035   -0.06688   -1.21928
 15 O    -0.04213   -0.02602    0.24464
 16 O     0.04836   -0.01424    0.23232
 17 O     0.00905    0.04810    1.46403
 18 O     0.01188    0.12907    1.34955
 19 Ti    0.00131   -0.05332   -1.18958
 20 Ti    0.00052   -1.47338   -1.93217
 21 O    -0.27598    0.05867    0.27494
 22 O     0.27471    0.06650    0.25539
 23 O    -0.00988    0.42646    0.40927
 24 O     0.00001    0.00213    2.00639
 25 Ti   -0.00002   -0.01171   -3.12992
 26 Ti    0.00013   -0.00032    3.25611
 27 O    -2.39025    0.00155   -1.01937
 28 O     2.39004    0.00158   -1.01937
 29 O    -0.00065    0.00873    0.85570
 30 O    -0.00038    0.00453   -1.85080
 31 Ti    0.00204    0.00170    2.30833
 32 Ti   -0.00365   -0.02826   -0.87822
 33 O    -0.79231    0.03250    0.02031
 34 O     0.78895    0.02939    0.01351
 35 O    -0.01178    0.04129   -0.98483
 36 O    -0.00088   -0.01244    0.80621
 37 Ti   -0.00250    0.09874   -1.09385
 38 Ti    0.00140    0.01899   -1.30622
 39 O     0.00770   -0.00836    0.22430
 40 O     0.00530   -0.00636    0.22276
 41 O    -0.00339   -0.02317    1.07762
 42 O    -0.00306   -0.04740    1.44864
 43 Ti    0.00568   -0.57510   -1.47496
 44 Ti    0.00047    0.13431   -3.04018
 45 O    -0.84943    1.46167    1.06919
 46 O     0.85305    1.47013    1.08020
 47 O     0.01654   -0.02310    0.97483
 48 O     0.00006   -0.00187    2.00776
 49 Ti   -0.00017    0.00368   -3.13652
 50 Ti    0.00014    0.00280    3.25928
 51 O    -2.38976   -0.00101   -1.01916
 52 O     2.38952   -0.00097   -1.01904
 53 O    -0.00121    0.01306    0.85128
 54 O    -0.00044   -0.00338   -1.85390
 55 Ti    0.00545    0.00077    2.30777
 56 Ti   -0.00415   -0.04471   -0.86383
 57 O    -0.79965    0.02281    0.03203
 58 O     0.79318    0.02002    0.01757
 59 O    -0.00873    0.04835   -1.01282
 60 O     0.00401    0.04164    0.68092
 61 Ti   -0.00955   -0.08204   -1.09885
 62 Ti   -0.00580    0.06135   -1.21919
 63 O    -0.00973   -0.02602    0.22960
 64 O     0.01619   -0.00913    0.21721
 65 O     0.01057   -0.03358    1.44111
 66 O     0.00094   -0.18077    1.33665
 67 Ti    0.00474    0.71530   -1.40863
 68 Ti    0.02583    1.32747   -1.61895
 69 O    -0.88225   -1.53150    0.97600
 70 O     0.88353   -1.56533    1.00212
 71 O     0.00464   -0.41977    0.32858
 72 N    -0.04128   -0.04536   -0.02923
 73 N     0.06832   -0.08919    0.06146
 74 O    -0.02014    0.02902   -0.07849

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      3.277113    3.563497   26.173399    ( 0.0000,  0.0000,  0.0000)
  73 N      3.281008    4.122327   25.188223    ( 0.0000,  0.0000,  0.0000)
  74 O      3.304840    4.774939   24.172069    ( 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  10:42:13  -5.39   +inf  -615.680957    2      1      
iter:   2  10:45:20  -6.02  -4.47  -615.678067    2      1      
iter:   3  10:48:29  -6.38  -4.57  -615.680529    2      1      
iter:   4  10:51:36  -6.26  -4.76  -615.679751    2      1      
iter:   5  10:54:44  -6.68  -5.04  -615.679799    2      1      
iter:   6  10:57:52  -7.13  -5.25  -615.679836    2      1      
iter:   7  11:00:59  -7.42  -5.28  -615.679899    2      1      

Converged after 7 iterations.

Dipole moment: (-48.281561, -51.065745, 1.665072) |e|*Ang

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

Kinetic:       +654.653955
Potential:     -811.582595
External:        +0.000000
XC:            -490.285194
Entropy (-ST):   -0.276920
Local:          +31.672395
--------------------------
Free energy:   -615.818359
Extrapolated:  -615.679899

Fermi level: -5.17782

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41079    0.20251
  0   295     -5.39406    0.19930
  0   296     -4.94977    0.02061
  0   297     -4.92016    0.01570

  1   294     -5.44935    0.41686
  1   295     -5.41706    0.40722
  1   296     -4.92393    0.03253
  1   297     -4.90527    0.02733



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00603
  1 Ti   -0.00011    0.00564   -3.13641
  2 Ti    0.00011   -0.00179    3.26015
  3 O    -2.39104   -0.00037   -1.02039
  4 O     2.39082   -0.00038   -1.02033
  5 O    -0.00008   -0.00272    0.82742
  6 O    -0.00038    0.00667   -1.85484
  7 Ti    0.00322    0.00347    2.29435
  8 Ti   -0.00198    0.07238   -0.83539
  9 O    -0.74915    0.00314   -0.01218
 10 O     0.74350    0.00992   -0.02334
 11 O    -0.01071    0.03117   -1.00865
 12 O    -0.00219   -0.06862    0.69233
 13 Ti   -0.00061    0.00173   -1.08336
 14 Ti    0.00035   -0.06682   -1.21945
 15 O    -0.04218   -0.02603    0.24454
 16 O     0.04842   -0.01425    0.23222
 17 O     0.00905    0.04813    1.46393
 18 O     0.01189    0.12914    1.34947
 19 Ti    0.00128   -0.05329   -1.18922
 20 Ti    0.00055   -1.47334   -1.93181
 21 O    -0.27591    0.05868    0.27550
 22 O     0.27462    0.06649    0.25598
 23 O    -0.00992    0.42657    0.40971
 24 O     0.00001    0.00213    2.00651
 25 Ti   -0.00002   -0.01171   -3.12968
 26 Ti    0.00013   -0.00032    3.25632
 27 O    -2.39016    0.00155   -1.01951
 28 O     2.38995    0.00158   -1.01951
 29 O    -0.00066    0.00873    0.85536
 30 O    -0.00038    0.00453   -1.85105
 31 Ti    0.00204    0.00172    2.30852
 32 Ti   -0.00365   -0.02825   -0.87777
 33 O    -0.79230    0.03250    0.02032
 34 O     0.78893    0.02939    0.01351
 35 O    -0.01178    0.04129   -0.98497
 36 O    -0.00088   -0.01243    0.80596
 37 Ti   -0.00251    0.09872   -1.09398
 38 Ti    0.00140    0.01902   -1.30629
 39 O     0.00762   -0.00832    0.22421
 40 O     0.00538   -0.00632    0.22266
 41 O    -0.00340   -0.02315    1.07757
 42 O    -0.00305   -0.04733    1.44875
 43 Ti    0.00546   -0.57488   -1.47429
 44 Ti    0.00156    0.13221   -3.04066
 45 O    -0.84955    1.46195    1.06978
 46 O     0.85313    1.47029    1.08087
 47 O     0.01646   -0.02317    0.97579
 48 O     0.00006   -0.00187    2.00787
 49 Ti   -0.00017    0.00367   -3.13628
 50 Ti    0.00014    0.00279    3.25949
 51 O    -2.38967   -0.00101   -1.01929
 52 O     2.38943   -0.00098   -1.01918
 53 O    -0.00121    0.01306    0.85096
 54 O    -0.00044   -0.00338   -1.85415
 55 Ti    0.00545    0.00075    2.30797
 56 Ti   -0.00415   -0.04475   -0.86342
 57 O    -0.79963    0.02281    0.03204
 58 O     0.79316    0.02002    0.01758
 59 O    -0.00873    0.04833   -1.01297
 60 O     0.00401    0.04161    0.68066
 61 Ti   -0.00956   -0.08203   -1.09896
 62 Ti   -0.00580    0.06125   -1.21930
 63 O    -0.00982   -0.02605    0.22953
 64 O     0.01627   -0.00916    0.21713
 65 O     0.01057   -0.03364    1.44114
 66 O     0.00095   -0.18092    1.33667
 67 Ti    0.00452    0.71510   -1.40841
 68 Ti    0.02584    1.32763   -1.61921
 69 O    -0.88193   -1.53151    0.97609
 70 O     0.88327   -1.56537    1.00214
 71 O     0.00460   -0.41979    0.32914
 72 N    -0.04300   -0.04466   -0.03188
 73 N     0.07569   -0.10373    0.08022
 74 O    -0.02139    0.02370   -0.07325

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      3.277462    3.563548   26.173998    ( 0.0000,  0.0000,  0.0000)
  73 N      3.281408    4.122439   25.188459    ( 0.0000,  0.0000,  0.0000)
  74 O      3.306672    4.774088   24.172311    ( 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  11:42:41  -4.84   +inf  -615.679500    2      1      
iter:   2  11:45:49  -5.63  -4.70  -615.679887    2      1      
iter:   3  11:48:57  -5.59  -4.81  -615.678418    2      1      
iter:   4  11:52:05  -6.15  -4.74  -615.680022    2      1      
iter:   5  11:55:14  -6.64  -5.06  -615.679771    2      1      
iter:   6  11:58:22  -6.75  -5.19  -615.679763    2      1      
iter:   7  12:01:29  -6.88  -5.39  -615.679771    2      1      
iter:   8  12:04:37  -7.46  -5.59  -615.679779    2      1      

Converged after 8 iterations.

Dipole moment: (-48.281233, -51.065412, 1.663266) |e|*Ang

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

Kinetic:       +654.658719
Potential:     -811.586907
External:        +0.000000
XC:            -490.286857
Entropy (-ST):   -0.276914
Local:          +31.673723
--------------------------
Free energy:   -615.818236
Extrapolated:  -615.679779

Fermi level: -5.17942

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41237    0.20251
  0   295     -5.39566    0.19929
  0   296     -4.95146    0.02063
  0   297     -4.92170    0.01569

  1   294     -5.45097    0.41686
  1   295     -5.41864    0.40722
  1   296     -4.92567    0.03257
  1   297     -4.90677    0.02730



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00637
  1 Ti   -0.00011    0.00564   -3.13602
  2 Ti    0.00011   -0.00179    3.26043
  3 O    -2.39116   -0.00037   -1.02008
  4 O     2.39094   -0.00038   -1.02003
  5 O    -0.00008   -0.00272    0.82787
  6 O    -0.00038    0.00666   -1.85466
  7 Ti    0.00322    0.00348    2.29455
  8 Ti   -0.00197    0.07236   -0.83539
  9 O    -0.74911    0.00314   -0.01203
 10 O     0.74346    0.00992   -0.02320
 11 O    -0.01071    0.03117   -1.00856
 12 O    -0.00219   -0.06863    0.69244
 13 Ti   -0.00061    0.00173   -1.08342
 14 Ti    0.00034   -0.06682   -1.21940
 15 O    -0.04214   -0.02603    0.24450
 16 O     0.04837   -0.01425    0.23218
 17 O     0.00904    0.04813    1.46396
 18 O     0.01189    0.12907    1.34922
 19 Ti    0.00138   -0.05333   -1.18967
 20 Ti    0.00058   -1.47330   -1.93263
 21 O    -0.27596    0.05864    0.27494
 22 O     0.27467    0.06645    0.25544
 23 O    -0.00977    0.42636    0.40871
 24 O     0.00001    0.00214    2.00685
 25 Ti   -0.00002   -0.01171   -3.12931
 26 Ti    0.00013   -0.00032    3.25659
 27 O    -2.39028    0.00155   -1.01921
 28 O     2.39007    0.00158   -1.01921
 29 O    -0.00066    0.00873    0.85581
 30 O    -0.00038    0.00453   -1.85087
 31 Ti    0.00204    0.00170    2.30871
 32 Ti   -0.00364   -0.02825   -0.87779
 33 O    -0.79226    0.03250    0.02045
 34 O     0.78889    0.02938    0.01365
 35 O    -0.01178    0.04129   -0.98491
 36 O    -0.00088   -0.01245    0.80607
 37 Ti   -0.00250    0.09866   -1.09405
 38 Ti    0.00140    0.01903   -1.30623
 39 O     0.00768   -0.00833    0.22417
 40 O     0.00532   -0.00634    0.22262
 41 O    -0.00339   -0.02315    1.07767
 42 O    -0.00304   -0.04734    1.44851
 43 Ti    0.00582   -0.57477   -1.47508
 44 Ti   -0.00046    0.13339   -3.04131
 45 O    -0.84953    1.46169    1.06845
 46 O     0.85316    1.47038    1.08024
 47 O     0.01748   -0.02297    0.97453
 48 O     0.00006   -0.00187    2.00821
 49 Ti   -0.00017    0.00367   -3.13591
 50 Ti    0.00014    0.00279    3.25977
 51 O    -2.38979   -0.00101   -1.01899
 52 O     2.38955   -0.00097   -1.01888
 53 O    -0.00121    0.01306    0.85140
 54 O    -0.00044   -0.00338   -1.85397
 55 Ti    0.00545    0.00077    2.30816
 56 Ti   -0.00414   -0.04473   -0.86342
 57 O    -0.79959    0.02281    0.03217
 58 O     0.79312    0.02002    0.01772
 59 O    -0.00873    0.04834   -1.01289
 60 O     0.00401    0.04162    0.68077
 61 Ti   -0.00955   -0.08199   -1.09901
 62 Ti   -0.00581    0.06124   -1.21926
 63 O    -0.00976   -0.02604    0.22950
 64 O     0.01621   -0.00915    0.21710
 65 O     0.01057   -0.03366    1.44108
 66 O     0.00095   -0.18082    1.33642
 67 Ti    0.00500    0.71499   -1.40890
 68 Ti    0.02582    1.32751   -1.61952
 69 O    -0.88228   -1.53144    0.97558
 70 O     0.88368   -1.56567    1.00237
 71 O     0.00477   -0.41974    0.32834
 72 N    -0.05027   -0.02159   -0.08401
 73 N     0.06703   -0.15000    0.14847
 74 O    -0.04384    0.05244   -0.10503

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      3.277956    3.564482   26.176805    ( 0.0000,  0.0000,  0.0000)
  73 N      3.283858    4.122285   25.189578    ( 0.0000,  0.0000,  0.0000)
  74 O      3.313780    4.770936   24.173266    ( 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  13:01:51  -3.66   +inf  -615.680678    3      1      
iter:   2  13:04:59  -4.50  -4.15  -615.676990    2      1      
iter:   3  13:08:07  -4.65  -4.17  -615.686640    2      1      
iter:   4  13:11:15  -4.78  -4.03  -615.678900    2      1      
iter:   5  13:14:23  -5.58  -4.56  -615.678485    2      1      
iter:   6  13:17:32  -5.63  -4.59  -615.678881    2      1      
iter:   7  13:20:40  -5.74  -4.77  -615.679039    2      1      
iter:   8  13:23:49  -6.29  -4.98  -615.678929    2      1      
iter:   9  13:26:58  -6.78  -5.10  -615.678824    2      1      
iter:  10  13:30:06  -7.10  -5.14  -615.679504    2      1      
iter:  11  13:33:13  -7.28  -5.18  -615.679022    2      1      
iter:  12  13:36:21  -7.68  -5.37  -615.679048    1      1      

Converged after 12 iterations.

Dipole moment: (-48.280756, -51.064547, 1.659666) |e|*Ang

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

Kinetic:       +654.645198
Potential:     -811.571983
External:        +0.000000
XC:            -490.287969
Entropy (-ST):   -0.276969
Local:          +31.674191
--------------------------
Free energy:   -615.817532
Extrapolated:  -615.679048

Fermi level: -5.18275

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41561    0.20249
  0   295     -5.39893    0.19928
  0   296     -4.95510    0.02069
  0   297     -4.92468    0.01564

  1   294     -5.45428    0.41685
  1   295     -5.42190    0.40719
  1   296     -4.92956    0.03273
  1   297     -4.90949    0.02715



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00647
  1 Ti   -0.00011    0.00564   -3.13590
  2 Ti    0.00011   -0.00178    3.26052
  3 O    -2.39101   -0.00037   -1.02009
  4 O     2.39078   -0.00038   -1.02003
  5 O    -0.00008   -0.00272    0.82775
  6 O    -0.00038    0.00666   -1.85482
  7 Ti    0.00322    0.00346    2.29449
  8 Ti   -0.00197    0.07241   -0.83519
  9 O    -0.74910    0.00314   -0.01212
 10 O     0.74345    0.00992   -0.02329
 11 O    -0.01070    0.03117   -1.00872
 12 O    -0.00219   -0.06856    0.69228
 13 Ti   -0.00062    0.00180   -1.08361
 14 Ti    0.00034   -0.06678   -1.21950
 15 O    -0.04213   -0.02605    0.24434
 16 O     0.04837   -0.01428    0.23202
 17 O     0.00898    0.04819    1.46361
 18 O     0.01190    0.12911    1.34870
 19 Ti    0.00120   -0.05296   -1.18909
 20 Ti    0.00086   -1.47310   -1.93210
 21 O    -0.27600    0.05848    0.27477
 22 O     0.27476    0.06627    0.25511
 23 O    -0.01006    0.42646    0.40820
 24 O     0.00001    0.00213    2.00694
 25 Ti   -0.00002   -0.01171   -3.12918
 26 Ti    0.00013   -0.00032    3.25669
 27 O    -2.39013    0.00155   -1.01921
 28 O     2.38991    0.00158   -1.01921
 29 O    -0.00066    0.00873    0.85569
 30 O    -0.00038    0.00453   -1.85103
 31 Ti    0.00204    0.00175    2.30869
 32 Ti   -0.00364   -0.02824   -0.87757
 33 O    -0.79226    0.03251    0.02039
 34 O     0.78889    0.02939    0.01359
 35 O    -0.01177    0.04129   -0.98501
 36 O    -0.00087   -0.01243    0.80601
 37 Ti   -0.00249    0.09838   -1.09443
 38 Ti    0.00137    0.01905   -1.30631
 39 O     0.00774   -0.00829    0.22400
 40 O     0.00527   -0.00628    0.22244
 41 O    -0.00344   -0.02305    1.07760
 42 O    -0.00315   -0.04720    1.44810
 43 Ti    0.00481   -0.57492   -1.47418
 44 Ti    0.00037    0.13234   -3.04026
 45 O    -0.84927    1.46180    1.06807
 46 O     0.85357    1.47047    1.08035
 47 O     0.01747   -0.02267    0.97450
 48 O     0.00006   -0.00187    2.00831
 49 Ti   -0.00017    0.00367   -3.13577
 50 Ti    0.00014    0.00279    3.25986
 51 O    -2.38963   -0.00101   -1.01899
 52 O     2.38939   -0.00097   -1.01888
 53 O    -0.00121    0.01306    0.85128
 54 O    -0.00044   -0.00338   -1.85413
 55 Ti    0.00545    0.00073    2.30815
 56 Ti   -0.00415   -0.04479   -0.86321
 57 O    -0.79959    0.02281    0.03211
 58 O     0.79312    0.02001    0.01766
 59 O    -0.00872    0.04833   -1.01303
 60 O     0.00400    0.04152    0.68063
 61 Ti   -0.00955   -0.08180   -1.09943
 62 Ti   -0.00581    0.06120   -1.21937
 63 O    -0.00970   -0.02606    0.22935
 64 O     0.01616   -0.00918    0.21695
 65 O     0.01052   -0.03377    1.44091
 66 O     0.00094   -0.18100    1.33597
 67 Ti    0.00424    0.71477   -1.40841
 68 Ti    0.02588    1.32805   -1.61952
 69 O    -0.88198   -1.53170    0.97609
 70 O     0.88399   -1.56566    1.00309
 71 O     0.00448   -0.42008    0.32810
 72 N    -0.04774    0.01572   -0.19215
 73 N     0.06804   -0.24809    0.31138
 74 O    -0.08330    0.10023   -0.18233

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      3.279833    3.564327   26.177814    ( 0.0000,  0.0000,  0.0000)
  73 N      3.284487    4.122232   25.191125    ( 0.0000,  0.0000,  0.0000)
  74 O      3.319188    4.768849   24.174131    ( 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  15:16:31  -3.91   +inf  -615.685865    2      1      
iter:   2  15:19:40  -4.62  -4.00  -615.671029    2      1      
iter:   3  15:22:49  -5.04  -4.01  -615.678447    2      1      
iter:   4  15:25:57  -5.22  -4.36  -615.678216    2      1      
iter:   5  15:29:06  -5.52  -4.59  -615.679683    2      1      
iter:   6  15:32:14  -5.82  -4.62  -615.679271    2      1      
iter:   7  15:35:21  -5.94  -4.69  -615.678083    2      1      
iter:   8  15:38:29  -6.34  -4.96  -615.678334    2      1      
iter:   9  15:41:37  -6.77  -5.04  -615.678305    2      1      
iter:  10  15:44:44  -6.97  -5.14  -615.678446    2      1      
iter:  11  15:47:52  -7.11  -5.30  -615.678551    2      1      
iter:  12  15:51:00  -7.39  -5.50  -615.678580    2      1      
iter:  13  15:54:07  -7.77  -5.56  -615.678562    1      1      

Converged after 13 iterations.

Dipole moment: (-48.280811, -51.064360, 1.659320) |e|*Ang

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

Kinetic:       +654.718680
Potential:     -811.626043
External:        +0.000000
XC:            -490.306921
Entropy (-ST):   -0.276887
Local:          +31.674165
--------------------------
Free energy:   -615.817006
Extrapolated:  -615.678562

Fermi level: -5.18313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41608    0.20251
  0   295     -5.39936    0.19929
  0   296     -4.95574    0.02074
  0   297     -4.92485    0.01561

  1   294     -5.45466    0.41686
  1   295     -5.42235    0.40721
  1   296     -4.93020    0.03282
  1   297     -4.90965    0.02709



Forces in eV/Ang:
  0 O    -0.00005    0.00206    2.00626
  1 Ti   -0.00011    0.00564   -3.13654
  2 Ti    0.00011   -0.00179    3.25995
  3 O    -2.39108   -0.00037   -1.02029
  4 O     2.39086   -0.00038   -1.02024
  5 O    -0.00008   -0.00272    0.82771
  6 O    -0.00038    0.00666   -1.85464
  7 Ti    0.00322    0.00348    2.29439
  8 Ti   -0.00197    0.07236   -0.83553
  9 O    -0.74911    0.00314   -0.01213
 10 O     0.74346    0.00992   -0.02329
 11 O    -0.01070    0.03117   -1.00868
 12 O    -0.00220   -0.06856    0.69233
 13 Ti   -0.00062    0.00183   -1.08312
 14 Ti    0.00033   -0.06685   -1.21883
 15 O    -0.04211   -0.02605    0.24447
 16 O     0.04836   -0.01428    0.23215
 17 O     0.00897    0.04819    1.46345
 18 O     0.01194    0.12904    1.34882
 19 Ti    0.00120   -0.05278   -1.18847
 20 Ti    0.00099   -1.47302   -1.93088
 21 O    -0.27613    0.05846    0.27533
 22 O     0.27484    0.06625    0.25571
 23 O    -0.01004    0.42648    0.40883
 24 O     0.00001    0.00213    2.00674
 25 Ti   -0.00002   -0.01173   -3.12983
 26 Ti    0.00013   -0.00032    3.25611
 27 O    -2.39020    0.00155   -1.01941
 28 O     2.38999    0.00158   -1.01942
 29 O    -0.00066    0.00873    0.85566
 30 O    -0.00038    0.00453   -1.85084
 31 Ti    0.00204    0.00170    2.30856
 32 Ti   -0.00364   -0.02825   -0.87797
 33 O    -0.79226    0.03250    0.02036
 34 O     0.78889    0.02939    0.01356
 35 O    -0.01177    0.04129   -0.98501
 36 O    -0.00087   -0.01242    0.80610
 37 Ti   -0.00248    0.09819   -1.09399
 38 Ti    0.00137    0.01899   -1.30574
 39 O     0.00775   -0.00829    0.22415
 40 O     0.00527   -0.00628    0.22258
 41 O    -0.00350   -0.02304    1.07816
 42 O    -0.00312   -0.04720    1.44816
 43 Ti    0.00443   -0.57532   -1.47337
 44 Ti    0.00135    0.13026   -3.03795
 45 O    -0.84943    1.46185    1.06799
 46 O     0.85360    1.47045    1.08114
 47 O     0.01800   -0.02264    0.97518
 48 O     0.00006   -0.00188    2.00810
 49 Ti   -0.00017    0.00369   -3.13643
 50 Ti    0.00014    0.00279    3.25929
 51 O    -2.38971   -0.00101   -1.01920
 52 O     2.38947   -0.00097   -1.01908
 53 O    -0.00121    0.01306    0.85124
 54 O    -0.00044   -0.00338   -1.85394
 55 Ti    0.00545    0.00077    2.30801
 56 Ti   -0.00414   -0.04473   -0.86355
 57 O    -0.79959    0.02281    0.03208
 58 O     0.79312    0.02001    0.01763
 59 O    -0.00873    0.04834   -1.01300
 60 O     0.00401    0.04151    0.68067
 61 Ti   -0.00955   -0.08164   -1.09903
 62 Ti   -0.00581    0.06132   -1.21879
 63 O    -0.00968   -0.02606    0.22949
 64 O     0.01614   -0.00918    0.21708
 65 O     0.01052   -0.03373    1.44094
 66 O     0.00097   -0.18094    1.33609
 67 Ti    0.00393    0.71502   -1.40786
 68 Ti    0.02595    1.32848   -1.61886
 69 O    -0.88197   -1.53161    0.97667
 70 O     0.88422   -1.56591    1.00389
 71 O     0.00446   -0.42007    0.32873
 72 N    -0.06120   -0.00650   -0.14121
 73 N     0.10314   -0.24396    0.27075
 74 O    -0.08020    0.09485   -0.19091

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      3.281263    3.564183   26.179211    ( 0.0000,  0.0000,  0.0000)
  73 N      3.288004    4.121624   25.194087    ( 0.0000,  0.0000,  0.0000)
  74 O      3.324778    4.766954   24.175455    ( 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  17:03:32  -3.77   +inf  -615.688893    3      1      
iter:   2  17:06:40  -4.60  -3.90  -615.668967    2      1      
iter:   3  17:09:48  -5.15  -3.90  -615.679012    2      1      
iter:   4  17:12:55  -5.30  -4.30  -615.678215    3      1      
iter:   5  17:16:03  -5.41  -4.46  -615.680894    3      1      
iter:   6  17:19:10  -5.68  -4.43  -615.679605    2      1      
iter:   7  17:22:18  -6.04  -4.58  -615.677981    2      1      
iter:   8  17:25:27  -6.47  -4.78  -615.678541    2      1      
iter:   9  17:28:35  -6.69  -4.92  -615.678335    2      1      
iter:  10  17:31:43  -7.08  -5.04  -615.678489    2      1      
iter:  11  17:34:50  -7.16  -5.17  -615.678640    2      1      
iter:  12  17:37:58  -7.60  -5.39  -615.678710    2      1      

Converged after 12 iterations.

Dipole moment: (-48.280008, -51.065113, 1.662864) |e|*Ang

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

Kinetic:       +654.847543
Potential:     -811.727825
External:        +0.000000
XC:            -490.334602
Entropy (-ST):   -0.276728
Local:          +31.674538
--------------------------
Free energy:   -615.817074
Extrapolated:  -615.678710

Fermi level: -5.17969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41270    0.20252
  0   295     -5.39603    0.19931
  0   296     -4.95308    0.02088
  0   297     -4.92058    0.01549

  1   294     -5.45137    0.41689
  1   295     -5.41899    0.40724
  1   296     -4.92751    0.03304
  1   297     -4.90536    0.02687



Forces in eV/Ang:
  0 O    -0.00005    0.00206    2.00645
  1 Ti   -0.00011    0.00564   -3.13616
  2 Ti    0.00011   -0.00179    3.26027
  3 O    -2.39118   -0.00037   -1.02018
  4 O     2.39096   -0.00038   -1.02012
  5 O    -0.00008   -0.00272    0.82794
  6 O    -0.00038    0.00666   -1.85457
  7 Ti    0.00322    0.00347    2.29448
  8 Ti   -0.00197    0.07235   -0.83566
  9 O    -0.74913    0.00314   -0.01201
 10 O     0.74348    0.00992   -0.02318
 11 O    -0.01070    0.03117   -1.00848
 12 O    -0.00220   -0.06854    0.69264
 13 Ti   -0.00061    0.00185   -1.08338
 14 Ti    0.00033   -0.06686   -1.21933
 15 O    -0.04216   -0.02606    0.24456
 16 O     0.04841   -0.01428    0.23224
 17 O     0.00894    0.04817    1.46359
 18 O     0.01197    0.12898    1.34915
 19 Ti    0.00124   -0.05291   -1.18929
 20 Ti    0.00116   -1.47256   -1.93148
 21 O    -0.27598    0.05846    0.27569
 22 O     0.27471    0.06623    0.25609
 23 O    -0.01002    0.42629    0.40920
 24 O     0.00001    0.00213    2.00693
 25 Ti   -0.00002   -0.01174   -3.12946
 26 Ti    0.00013   -0.00032    3.25643
 27 O    -2.39030    0.00155   -1.01930
 28 O     2.39009    0.00158   -1.01930
 29 O    -0.00066    0.00873    0.85590
 30 O    -0.00038    0.00453   -1.85077
 31 Ti    0.00204    0.00170    2.30865
 32 Ti   -0.00364   -0.02825   -0.87814
 33 O    -0.79227    0.03251    0.02047
 34 O     0.78891    0.02940    0.01367
 35 O    -0.01177    0.04129   -0.98480
 36 O    -0.00086   -0.01241    0.80651
 37 Ti   -0.00247    0.09787   -1.09443
 38 Ti    0.00136    0.01899   -1.30618
 39 O     0.00773   -0.00828    0.22423
 40 O     0.00529   -0.00626    0.22266
 41 O    -0.00356   -0.02298    1.07878
 42 O    -0.00308   -0.04719    1.44845
 43 Ti    0.00428   -0.57474   -1.47419
 44 Ti    0.00132    0.12803   -3.03412
 45 O    -0.84892    1.46137    1.06714
 46 O     0.85352    1.47053    1.08124
 47 O     0.01911   -0.02258    0.97498
 48 O     0.00006   -0.00188    2.00829
 49 Ti   -0.00017    0.00370   -3.13606
 50 Ti    0.00014    0.00279    3.25961
 51 O    -2.38981   -0.00101   -1.01908
 52 O     2.38957   -0.00098   -1.01897
 53 O    -0.00121    0.01305    0.85147
 54 O    -0.00044   -0.00338   -1.85387
 55 Ti    0.00545    0.00077    2.30810
 56 Ti   -0.00414   -0.04472   -0.86368
 57 O    -0.79961    0.02280    0.03220
 58 O     0.79314    0.02000    0.01774
 59 O    -0.00872    0.04834   -1.01280
 60 O     0.00400    0.04150    0.68099
 61 Ti   -0.00954   -0.08136   -1.09950
 62 Ti   -0.00581    0.06133   -1.21930
 63 O    -0.00970   -0.02607    0.22958
 64 O     0.01617   -0.00920    0.21716
 65 O     0.01049   -0.03374    1.44113
 66 O     0.00098   -0.18092    1.33644
 67 Ti    0.00396    0.71461   -1.40839
 68 Ti    0.02597    1.32828   -1.61926
 69 O    -0.88195   -1.53148    0.97655
 70 O     0.88446   -1.56608    1.00497
 71 O     0.00456   -0.41987    0.32890
 72 N    -0.06805   -0.09381    0.00820
 73 N     0.08773   -0.13990    0.05783
 74 O    -0.06137    0.05907   -0.13904

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      3.280132    3.564517   26.181728    ( 0.0000,  0.0000,  0.0000)
  73 N      3.292111    4.120509   25.194884    ( 0.0000,  0.0000,  0.0000)
  74 O      3.325550    4.767265   24.174287    ( 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  19:12:11  -3.82   +inf  -615.647444    3      1      
iter:   2  19:15:19  -4.11  -3.39  -615.729259    3      1      
iter:   3  19:18:28  -4.73  -3.40  -615.687081    3      1      
iter:   4  19:21:36  -4.48  -3.87  -615.661288    3      1      
iter:   5  19:24:44  -5.00  -3.71  -615.685390    2      1      
iter:   6  19:27:51  -5.27  -4.07  -615.680754    2      1      
iter:   7  19:30:59  -5.50  -4.38  -615.686283    2      1      
iter:   8  19:34:07  -5.85  -4.10  -615.681055    2      1      
iter:   9  19:37:15  -6.04  -4.49  -615.678815    2      1      
iter:  10  19:40:23  -6.44  -4.73  -615.679280    2      1      
iter:  11  19:43:31  -6.69  -4.95  -615.678884    2      1      
iter:  12  19:46:39  -7.09  -5.05  -615.678952    2      1      
iter:  13  19:49:47  -7.28  -5.21  -615.679032    2      1      
iter:  14  19:52:55  -7.64  -5.37  -615.679065    2      1      

Converged after 14 iterations.

Dipole moment: (-48.279155, -51.066317, 1.664523) |e|*Ang

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

Kinetic:       +654.541123
Potential:     -811.495662
External:        +0.000000
XC:            -490.258770
Entropy (-ST):   -0.276933
Local:          +31.672711
--------------------------
Free energy:   -615.817531
Extrapolated:  -615.679065

Fermi level: -5.17820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41107    0.20250
  0   295     -5.39444    0.19929
  0   296     -4.95178    0.02092
  0   297     -4.91853    0.01541

  1   294     -5.44979    0.41687
  1   295     -5.41740    0.40721
  1   296     -4.92647    0.03318
  1   297     -4.90309    0.02668



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00659
  1 Ti   -0.00011    0.00564   -3.13546
  2 Ti    0.00011   -0.00179    3.26074
  3 O    -2.39121   -0.00037   -1.01996
  4 O     2.39099   -0.00038   -1.01990
  5 O    -0.00008   -0.00272    0.82769
  6 O    -0.00038    0.00667   -1.85492
  7 Ti    0.00321    0.00347    2.29484
  8 Ti   -0.00197    0.07239   -0.83470
  9 O    -0.74916    0.00314   -0.01210
 10 O     0.74351    0.00992   -0.02326
 11 O    -0.01070    0.03117   -1.00869
 12 O    -0.00220   -0.06845    0.69227
 13 Ti   -0.00061    0.00187   -1.08306
 14 Ti    0.00032   -0.06683   -1.21879
 15 O    -0.04209   -0.02607    0.24430
 16 O     0.04834   -0.01429    0.23198
 17 O     0.00894    0.04823    1.46326
 18 O     0.01199    0.12897    1.34849
 19 Ti    0.00128   -0.05296   -1.18984
 20 Ti    0.00128   -1.47184   -1.93255
 21 O    -0.27587    0.05840    0.27419
 22 O     0.27456    0.06618    0.25465
 23 O    -0.00997    0.42577    0.40818
 24 O     0.00001    0.00213    2.00707
 25 Ti   -0.00002   -0.01172   -3.12871
 26 Ti    0.00013   -0.00032    3.25692
 27 O    -2.39033    0.00155   -1.01908
 28 O     2.39012    0.00158   -1.01908
 29 O    -0.00066    0.00873    0.85565
 30 O    -0.00038    0.00454   -1.85113
 31 Ti    0.00203    0.00174    2.30902
 32 Ti   -0.00363   -0.02824   -0.87713
 33 O    -0.79231    0.03251    0.02040
 34 O     0.78895    0.02940    0.01360
 35 O    -0.01177    0.04130   -0.98502
 36 O    -0.00085   -0.01242    0.80607
 37 Ti   -0.00246    0.09794   -1.09398
 38 Ti    0.00137    0.01895   -1.30570
 39 O     0.00784   -0.00827    0.22399
 40 O     0.00517   -0.00626    0.22240
 41 O    -0.00365   -0.02296    1.07789
 42 O    -0.00299   -0.04718    1.44778
 43 Ti    0.00403   -0.57410   -1.47460
 44 Ti    0.00324    0.12618   -3.03010
 45 O    -0.84874    1.46133    1.06451
 46 O     0.85393    1.47116    1.07853
 47 O     0.01911   -0.02259    0.97253
 48 O     0.00006   -0.00187    2.00842
 49 Ti   -0.00017    0.00370   -3.13531
 50 Ti    0.00014    0.00279    3.26009
 51 O    -2.38984   -0.00101   -1.01887
 52 O     2.38960   -0.00097   -1.01875
 53 O    -0.00121    0.01306    0.85123
 54 O    -0.00044   -0.00338   -1.85423
 55 Ti    0.00545    0.00074    2.30846
 56 Ti   -0.00414   -0.04475   -0.86273
 57 O    -0.79965    0.02280    0.03211
 58 O     0.79318    0.02001    0.01766
 59 O    -0.00872    0.04834   -1.01301
 60 O     0.00399    0.04141    0.68060
 61 Ti   -0.00953   -0.08147   -1.09911
 62 Ti   -0.00582    0.06134   -1.21881
 63 O    -0.00958   -0.02606    0.22933
 64 O     0.01604   -0.00919    0.21690
 65 O     0.01049   -0.03378    1.44077
 66 O     0.00100   -0.18088    1.33579
 67 Ti    0.00383    0.71402   -1.40849
 68 Ti    0.02587    1.32788   -1.62010
 69 O    -0.88230   -1.53200    0.97407
 70 O     0.88452   -1.56597    1.00306
 71 O     0.00459   -0.41952    0.32765
 72 N    -0.03517   -0.04796   -0.11450
 73 N     0.05339   -0.09100    0.02512
 74 O    -0.03762   -0.02344    0.00083

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      3.279746    3.564381   26.184370    ( 0.0000,  0.0000,  0.0000)
  73 N      3.298760    4.119023   25.197266    ( 0.0000,  0.0000,  0.0000)
  74 O      3.327704    4.766807   24.173483    ( 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  20:45:42  -3.60   +inf  -615.655082    3      1      
iter:   2  20:48:51  -4.12  -3.51  -615.713099    3      1      
iter:   3  20:51:59  -4.63  -3.51  -615.683154    2      1      
iter:   4  20:55:07  -4.55  -3.97  -615.667971    3      1      
iter:   5  20:58:15  -4.99  -3.90  -615.687787    2      1      
iter:   6  21:01:23  -5.32  -3.97  -615.683958    2      1      
iter:   7  21:04:32  -5.49  -4.14  -615.687263    2      1      
iter:   8  21:07:39  -5.68  -4.05  -615.679644    2      1      
iter:   9  21:10:48  -6.01  -4.60  -615.677284    2      1      
iter:  10  21:13:56  -6.33  -4.66  -615.678915    2      1      
iter:  11  21:17:05  -6.77  -4.99  -615.678436    2      1      
iter:  12  21:20:13  -7.02  -5.05  -615.678570    2      1      
iter:  13  21:23:21  -7.25  -5.31  -615.678633    2      1      
iter:  14  21:26:30  -7.64  -5.33  -615.678680    2      1      

Converged after 14 iterations.

Dipole moment: (-48.277722, -51.068204, 1.668812) |e|*Ang

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

Kinetic:       +654.293407
Potential:     -811.308591
External:        +0.000000
XC:            -490.198440
Entropy (-ST):   -0.276984
Local:          +31.673436
--------------------------
Free energy:   -615.817172
Extrapolated:  -615.678680

Fermi level: -5.17417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40695    0.20248
  0   295     -5.39040    0.19929
  0   296     -4.94847    0.02105
  0   297     -4.91332    0.01524

  1   294     -5.44582    0.41688
  1   295     -5.41334    0.40719
  1   296     -4.92336    0.03346
  1   297     -4.89769    0.02633



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00649
  1 Ti   -0.00011    0.00563   -3.13527
  2 Ti    0.00011   -0.00179    3.26090
  3 O    -2.39114   -0.00037   -1.02010
  4 O     2.39092   -0.00038   -1.02005
  5 O    -0.00008   -0.00272    0.82749
  6 O    -0.00038    0.00666   -1.85506
  7 Ti    0.00321    0.00347    2.29515
  8 Ti   -0.00196    0.07238   -0.83429
  9 O    -0.74915    0.00315   -0.01210
 10 O     0.74350    0.00992   -0.02327
 11 O    -0.01070    0.03116   -1.00885
 12 O    -0.00221   -0.06844    0.69207
 13 Ti   -0.00061    0.00187   -1.08229
 14 Ti    0.00031   -0.06686   -1.21788
 15 O    -0.04207   -0.02607    0.24434
 16 O     0.04833   -0.01429    0.23202
 17 O     0.00890    0.04816    1.46291
 18 O     0.01203    0.12879    1.34835
 19 Ti    0.00128   -0.05319   -1.18972
 20 Ti    0.00148   -1.47123   -1.93203
 21 O    -0.27583    0.05842    0.27464
 22 O     0.27457    0.06623    0.25507
 23 O    -0.01006    0.42544    0.40884
 24 O     0.00001    0.00213    2.00697
 25 Ti   -0.00002   -0.01172   -3.12853
 26 Ti    0.00014   -0.00032    3.25707
 27 O    -2.39026    0.00155   -1.01923
 28 O     2.39004    0.00158   -1.01923
 29 O    -0.00066    0.00873    0.85543
 30 O    -0.00038    0.00453   -1.85127
 31 Ti    0.00203    0.00173    2.30932
 32 Ti   -0.00363   -0.02824   -0.87670
 33 O    -0.79230    0.03250    0.02037
 34 O     0.78894    0.02939    0.01357
 35 O    -0.01177    0.04130   -0.98516
 36 O    -0.00083   -0.01239    0.80584
 37 Ti   -0.00244    0.09797   -1.09315
 38 Ti    0.00137    0.01894   -1.30477
 39 O     0.00781   -0.00828    0.22404
 40 O     0.00520   -0.00625    0.22244
 41 O    -0.00378   -0.02289    1.07776
 42 O    -0.00296   -0.04715    1.44743
 43 Ti    0.00353   -0.57318   -1.47408
 44 Ti    0.00444    0.12288   -3.02580
 45 O    -0.84803    1.46048    1.06411
 46 O     0.85445    1.47126    1.07789
 47 O     0.01911   -0.02270    0.97143
 48 O     0.00006   -0.00187    2.00832
 49 Ti   -0.00017    0.00370   -3.13513
 50 Ti    0.00014    0.00280    3.26024
 51 O    -2.38976   -0.00101   -1.01901
 52 O     2.38952   -0.00097   -1.01890
 53 O    -0.00121    0.01306    0.85102
 54 O    -0.00044   -0.00337   -1.85437
 55 Ti    0.00544    0.00075    2.30876
 56 Ti   -0.00413   -0.04474   -0.86231
 57 O    -0.79964    0.02281    0.03209
 58 O     0.79317    0.02001    0.01764
 59 O    -0.00872    0.04834   -1.01316
 60 O     0.00399    0.04141    0.68041
 61 Ti   -0.00952   -0.08152   -1.09828
 62 Ti   -0.00582    0.06136   -1.21790
 63 O    -0.00960   -0.02604    0.22939
 64 O     0.01605   -0.00918    0.21695
 65 O     0.01043   -0.03372    1.44050
 66 O     0.00102   -0.18073    1.33565
 67 Ti    0.00365    0.71338   -1.40767
 68 Ti    0.02571    1.32750   -1.61937
 69 O    -0.88252   -1.53217    0.97340
 70 O     0.88466   -1.56527    1.00321
 71 O     0.00454   -0.41912    0.32779
 72 N    -0.00234   -0.05638   -0.10500
 73 N    -0.02985    0.02785   -0.16867
 74 O    -0.00854   -0.13264    0.18752

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      3.285002    3.568549   26.188393    ( 0.0000,  0.0000,  0.0000)
  73 N      3.293320    4.114452   25.191383    ( 0.0000,  0.0000,  0.0000)
  74 O      3.330267    4.762471   24.166323    ( 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  22:39:57  -3.01   +inf  -615.629842    4      1      
iter:   2  22:43:05  -3.45  -3.12  -615.767280    3      1      
iter:   3  22:46:13  -4.00  -3.18  -615.696009    3      1      
iter:   4  22:49:21  -3.80  -3.55  -615.637156    3      1      
iter:   5  22:52:30  -4.26  -3.31  -615.686505    3      1      
iter:   6  22:55:38  -4.48  -3.81  -615.688428    3      1      
iter:   7  22:58:47  -4.76  -3.81  -615.692317    2      1      
iter:   8  23:01:55  -5.08  -3.76  -615.680011    2      1      
iter:   9  23:05:03  -5.21  -4.18  -615.674417    2      1      
iter:  10  23:08:11  -5.75  -4.32  -615.677336    2      1      
iter:  11  23:11:19  -5.88  -4.56  -615.675192    2      1      
iter:  12  23:14:27  -6.39  -4.63  -615.676309    2      1      
iter:  13  23:17:34  -6.56  -4.85  -615.676169    2      1      
iter:  14  23:20:42  -6.80  -5.02  -615.676122    2      1      
iter:  15  23:23:50  -6.99  -5.12  -615.676087    2      1      
iter:  16  23:26:58  -7.25  -5.18  -615.676243    2      1      
iter:  17  23:30:06  -7.57  -5.35  -615.676083    2      1      

Converged after 17 iterations.

Dipole moment: (-48.279065, -51.069095, 1.663446) |e|*Ang

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

Kinetic:       +653.635789
Potential:     -810.798230
External:        +0.000000
XC:            -490.049520
Entropy (-ST):   -0.277619
Local:          +31.674687
--------------------------
Free energy:   -615.814893
Extrapolated:  -615.676083

Fermi level: -5.17959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.41168    0.20235
  0   295     -5.39531    0.19919
  0   296     -4.95087    0.02049
  0   297     -4.92133    0.01561

  1   294     -5.45087    0.41679
  1   295     -5.41819    0.40700
  1   296     -4.92693    0.03289
  1   297     -4.90473    0.02674



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00600
  1 Ti   -0.00011    0.00563   -3.13475
  2 Ti    0.00011   -0.00179    3.26087
  3 O    -2.39108   -0.00037   -1.02023
  4 O     2.39086   -0.00038   -1.02017
  5 O    -0.00008   -0.00274    0.82730
  6 O    -0.00038    0.00666   -1.85531
  7 Ti    0.00321    0.00347    2.29565
  8 Ti   -0.00197    0.07238   -0.83294
  9 O    -0.74888    0.00315   -0.01230
 10 O     0.74323    0.00993   -0.02347
 11 O    -0.01070    0.03116   -1.00943
 12 O    -0.00220   -0.06851    0.69101
 13 Ti   -0.00061    0.00190   -1.08098
 14 Ti    0.00030   -0.06667   -1.21582
 15 O    -0.04199   -0.02609    0.24390
 16 O     0.04825   -0.01431    0.23159
 17 O     0.00892    0.04805    1.46159
 18 O     0.01200    0.12859    1.34678
 19 Ti    0.00130   -0.05311   -1.18848
 20 Ti    0.00132   -1.47061   -1.93050
 21 O    -0.27612    0.05834    0.27424
 22 O     0.27480    0.06612    0.25469
 23 O    -0.00994    0.42501    0.40741
 24 O     0.00001    0.00213    2.00643
 25 Ti   -0.00002   -0.01166   -3.12799
 26 Ti    0.00013   -0.00032    3.25703
 27 O    -2.39021    0.00155   -1.01936
 28 O     2.38999    0.00158   -1.01936
 29 O    -0.00066    0.00873    0.85523
 30 O    -0.00038    0.00453   -1.85152
 31 Ti    0.00204    0.00172    2.30984
 32 Ti   -0.00364   -0.02823   -0.87519
 33 O    -0.79204    0.03247    0.02019
 34 O     0.78868    0.02935    0.01339
 35 O    -0.01177    0.04129   -0.98581
 36 O    -0.00085   -0.01238    0.80440
 37 Ti   -0.00244    0.09876   -1.09138
 38 Ti    0.00136    0.01891   -1.30260
 39 O     0.00772   -0.00831    0.22361
 40 O     0.00529   -0.00629    0.22202
 41 O    -0.00368   -0.02286    1.07591
 42 O    -0.00303   -0.04704    1.44581
 43 Ti    0.00396   -0.57211   -1.47204
 44 Ti    0.00198    0.11973   -3.03384
 45 O    -0.84868    1.46002    1.06234
 46 O     0.85378    1.46955    1.07760
 47 O     0.01990   -0.02262    0.96876
 48 O     0.00006   -0.00186    2.00783
 49 Ti   -0.00017    0.00363   -3.13459
 50 Ti    0.00014    0.00280    3.26022
 51 O    -2.38971   -0.00100   -1.01914
 52 O     2.38947   -0.00097   -1.01903
 53 O    -0.00121    0.01309    0.85084
 54 O    -0.00044   -0.00337   -1.85461
 55 Ti    0.00545    0.00076    2.30929
 56 Ti   -0.00414   -0.04473   -0.86095
 57 O    -0.79938    0.02284    0.03191
 58 O     0.79291    0.02005    0.01745
 59 O    -0.00872    0.04833   -1.01375
 60 O     0.00400    0.04150    0.67936
 61 Ti   -0.00952   -0.08237   -1.09652
 62 Ti   -0.00583    0.06116   -1.21593
 63 O    -0.00967   -0.02597    0.22898
 64 O     0.01612   -0.00910    0.21655
 65 O     0.01048   -0.03364    1.43936
 66 O     0.00100   -0.18056    1.33416
 67 Ti    0.00377    0.71216   -1.40604
 68 Ti    0.02593    1.32774   -1.61821
 69 O    -0.88167   -1.53026    0.97246
 70 O     0.88454   -1.56492    1.00185
 71 O     0.00456   -0.41872    0.32649
 72 N    -0.06164    0.14219   -0.53472
 73 N     0.09304   -0.06524    0.19891
 74 O    -0.03968   -0.20841    0.25904

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      3.287008    3.571059   26.188455    ( 0.0000,  0.0000,  0.0000)
  73 N      3.296125    4.112648   25.190800    ( 0.0000,  0.0000,  0.0000)
  74 O      3.330800    4.758469   24.165255    ( 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  00:34:18  -3.86   +inf  -615.715648    3      1      
iter:   2  00:37:27  -4.30  -3.45  -615.648513    2      1      
iter:   3  00:40:36  -4.90  -3.45  -615.681307    3      1      
iter:   4  00:43:44  -4.86  -4.05  -615.670696    3      1      
iter:   5  00:46:52  -5.01  -4.01  -615.687053    3      1      
iter:   6  00:49:59  -5.29  -4.01  -615.678145    2      1      
iter:   7  00:53:07  -5.77  -4.46  -615.673626    2      1      
iter:   8  00:56:14  -6.07  -4.33  -615.677687    2      1      
iter:   9  00:59:22  -6.59  -4.73  -615.676921    2      1      
iter:  10  01:02:31  -6.74  -4.77  -615.677210    2      1      
iter:  11  01:05:39  -6.90  -4.87  -615.677112    2      1      
iter:  12  01:08:47  -7.33  -5.03  -615.677040    2      1      
iter:  13  01:11:55  -7.35  -5.08  -615.676968    2      1      
iter:  14  01:15:04  -7.43  -5.27  -615.677223    2      1      

Converged after 14 iterations.

Dipole moment: (-48.278461, -51.069477, 1.666394) |e|*Ang

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

Kinetic:       +653.907419
Potential:     -811.006844
External:        +0.000000
XC:            -490.115390
Entropy (-ST):   -0.276965
Local:          +31.676074
--------------------------
Free energy:   -615.815705
Extrapolated:  -615.677223

Fermi level: -5.17657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40892    0.20240
  0   295     -5.39256    0.19924
  0   296     -4.94762    0.02044
  0   297     -4.91789    0.01555

  1   294     -5.44816    0.41687
  1   295     -5.41543    0.40709
  1   296     -4.92384    0.03287
  1   297     -4.90112    0.02659



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00589
  1 Ti   -0.00011    0.00563   -3.13573
  2 Ti    0.00011   -0.00178    3.26065
  3 O    -2.39088   -0.00037   -1.02038
  4 O     2.39066   -0.00038   -1.02033
  5 O    -0.00008   -0.00274    0.82688
  6 O    -0.00038    0.00666   -1.85540
  7 Ti    0.00321    0.00347    2.29500
  8 Ti   -0.00196    0.07241   -0.83376
  9 O    -0.74900    0.00315   -0.01241
 10 O     0.74335    0.00993   -0.02358
 11 O    -0.01070    0.03116   -1.00958
 12 O    -0.00220   -0.06858    0.69086
 13 Ti   -0.00060    0.00194   -1.08163
 14 Ti    0.00030   -0.06661   -1.21674
 15 O    -0.04206   -0.02610    0.24401
 16 O     0.04832   -0.01432    0.23169
 17 O     0.00891    0.04794    1.46173
 18 O     0.01200    0.12856    1.34730
 19 Ti    0.00129   -0.05312   -1.18767
 20 Ti    0.00133   -1.47026   -1.92920
 21 O    -0.27599    0.05839    0.27627
 22 O     0.27470    0.06616    0.25672
 23 O    -0.01005    0.42537    0.41071
 24 O     0.00001    0.00213    2.00635
 25 Ti   -0.00002   -0.01164   -3.12899
 26 Ti    0.00013   -0.00032    3.25681
 27 O    -2.39001    0.00155   -1.01951
 28 O     2.38979    0.00158   -1.01951
 29 O    -0.00066    0.00873    0.85480
 30 O    -0.00038    0.00453   -1.85161
 31 Ti    0.00204    0.00175    2.30921
 32 Ti   -0.00363   -0.02823   -0.87598
 33 O    -0.79216    0.03247    0.02009
 34 O     0.78879    0.02936    0.01328
 35 O    -0.01177    0.04129   -0.98595
 36 O    -0.00084   -0.01235    0.80422
 37 Ti   -0.00244    0.09892   -1.09199
 38 Ti    0.00136    0.01891   -1.30348
 39 O     0.00759   -0.00832    0.22372
 40 O     0.00543   -0.00630    0.22213
 41 O    -0.00370   -0.02284    1.07597
 42 O    -0.00300   -0.04705    1.44646
 43 Ti    0.00387   -0.57193   -1.47113
 44 Ti    0.00270    0.11731   -3.04081
 45 O    -0.84796    1.45919    1.06467
 46 O     0.85338    1.46898    1.07986
 47 O     0.01980   -0.02264    0.97263
 48 O     0.00006   -0.00187    2.00772
 49 Ti   -0.00017    0.00362   -3.13559
 50 Ti    0.00014    0.00279    3.25999
 51 O    -2.38952   -0.00100   -1.01929
 52 O     2.38927   -0.00097   -1.01918
 53 O    -0.00121    0.01308    0.85041
 54 O    -0.00044   -0.00337   -1.85471
 55 Ti    0.00545    0.00073    2.30866
 56 Ti   -0.00414   -0.04477   -0.86176
 57 O    -0.79950    0.02283    0.03181
 58 O     0.79303    0.02004    0.01735
 59 O    -0.00872    0.04832   -1.01390
 60 O     0.00400    0.04159    0.67919
 61 Ti   -0.00952   -0.08255   -1.09718
 62 Ti   -0.00583    0.06113   -1.21685
 63 O    -0.00980   -0.02597    0.22909
 64 O     0.01626   -0.00911    0.21667
 65 O     0.01047   -0.03352    1.43962
 66 O     0.00101   -0.18059    1.33471
 67 Ti    0.00366    0.71208   -1.40509
 68 Ti    0.02591    1.32761   -1.61686
 69 O    -0.88131   -1.52980    0.97489
 70 O     0.88422   -1.56437    1.00475
 71 O     0.00456   -0.41895    0.32943
 72 N    -0.06733    0.04480   -0.36167
 73 N     0.05498   -0.00048    0.10409
 74 O    -0.04043   -0.17955    0.20309

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      3.287735    3.572923   26.187449    ( 0.0000,  0.0000,  0.0000)
  73 N      3.302653    4.111696   25.192433    ( 0.0000,  0.0000,  0.0000)
  74 O      3.331250    4.754391   24.166894    ( 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  02:22:40  -3.43   +inf  -615.741023    3      1      
iter:   2  02:25:48  -3.93  -3.26  -615.645461    2      1      
iter:   3  02:28:57  -4.45  -3.28  -615.688708    3      1      
iter:   4  02:32:05  -4.25  -3.73  -615.664361    3      1      
iter:   5  02:35:13  -4.38  -3.65  -615.706741    3      1      
iter:   6  02:38:21  -4.65  -3.59  -615.688908    3      1      
iter:   7  02:41:29  -4.94  -3.89  -615.669914    2      1      
iter:   8  02:44:37  -5.17  -3.96  -615.687701    3      1      
iter:   9  02:47:45  -5.73  -3.98  -615.677791    2      1      
iter:  10  02:50:53  -6.06  -4.44  -615.677999    2      1      
iter:  11  02:54:02  -6.21  -4.53  -615.678357    2      1      
iter:  12  02:57:10  -6.62  -4.71  -615.677902    2      1      
iter:  13  03:00:19  -6.37  -4.73  -615.678279    2      1      
iter:  14  03:03:27  -6.92  -5.13  -615.678161    2      1      
iter:  15  03:06:35  -7.11  -5.17  -615.678310    2      1      
iter:  16  03:09:44  -7.40  -5.25  -615.678139    1      1      

Converged after 16 iterations.

Dipole moment: (-48.276979, -51.069464, 1.671451) |e|*Ang

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

Kinetic:       +654.544660
Potential:     -811.499117
External:        +0.000000
XC:            -490.262746
Entropy (-ST):   -0.276929
Local:          +31.677528
--------------------------
Free energy:   -615.816604
Extrapolated:  -615.678139

Fermi level: -5.17204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40470    0.20246
  0   295     -5.38809    0.19926
  0   296     -4.94467    0.02074
  0   297     -4.91234    0.01541

  1   294     -5.44350    0.41684
  1   295     -5.41104    0.40714
  1   296     -4.92056    0.03326
  1   297     -4.89582    0.02640



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00537
  1 Ti   -0.00011    0.00562   -3.13649
  2 Ti    0.00011   -0.00178    3.26015
  3 O    -2.39079   -0.00037   -1.02072
  4 O     2.39056   -0.00038   -1.02067
  5 O    -0.00008   -0.00273    0.82715
  6 O    -0.00038    0.00666   -1.85501
  7 Ti    0.00321    0.00348    2.29447
  8 Ti   -0.00196    0.07239   -0.83505
  9 O    -0.74913    0.00315   -0.01231
 10 O     0.74348    0.00993   -0.02347
 11 O    -0.01070    0.03117   -1.00888
 12 O    -0.00221   -0.06862    0.69187
 13 Ti   -0.00060    0.00197   -1.08280
 14 Ti    0.00031   -0.06670   -1.21824
 15 O    -0.04226   -0.02609    0.24436
 16 O     0.04852   -0.01431    0.23205
 17 O     0.00888    0.04793    1.46264
 18 O     0.01202    0.12853    1.34883
 19 Ti    0.00131   -0.05325   -1.18865
 20 Ti    0.00143   -1.46981   -1.92990
 21 O    -0.27575    0.05843    0.27753
 22 O     0.27449    0.06622    0.25797
 23 O    -0.01015    0.42557    0.41348
 24 O     0.00001    0.00213    2.00584
 25 Ti   -0.00002   -0.01165   -3.12976
 26 Ti    0.00013   -0.00032    3.25632
 27 O    -2.38991    0.00155   -1.01985
 28 O     2.38969    0.00158   -1.01985
 29 O    -0.00066    0.00873    0.85508
 30 O    -0.00038    0.00453   -1.85122
 31 Ti    0.00204    0.00173    2.30866
 32 Ti   -0.00362   -0.02824   -0.87738
 33 O    -0.79229    0.03249    0.02019
 34 O     0.78893    0.02938    0.01339
 35 O    -0.01177    0.04129   -0.98524
 36 O    -0.00083   -0.01235    0.80539
 37 Ti   -0.00243    0.09882   -1.09316
 38 Ti    0.00136    0.01891   -1.30503
 39 O     0.00752   -0.00836    0.22402
 40 O     0.00549   -0.00633    0.22243
 41 O    -0.00380   -0.02278    1.07716
 42 O    -0.00295   -0.04710    1.44799
 43 Ti    0.00358   -0.57245   -1.47270
 44 Ti    0.00401    0.11536   -3.04395
 45 O    -0.84653    1.45819    1.06617
 46 O     0.85302    1.46882    1.08081
 47 O     0.01956   -0.02270    0.97602
 48 O     0.00006   -0.00187    2.00721
 49 Ti   -0.00017    0.00362   -3.13636
 50 Ti    0.00014    0.00279    3.25949
 51 O    -2.38942   -0.00101   -1.01963
 52 O     2.38918   -0.00097   -1.01952
 53 O    -0.00121    0.01307    0.85067
 54 O    -0.00044   -0.00338   -1.85432
 55 Ti    0.00545    0.00075    2.30810
 56 Ti   -0.00413   -0.04476   -0.86305
 57 O    -0.79963    0.02281    0.03191
 58 O     0.79315    0.02002    0.01746
 59 O    -0.00872    0.04833   -1.01319
 60 O     0.00399    0.04160    0.68019
 61 Ti   -0.00951   -0.08244   -1.09841
 62 Ti   -0.00583    0.06126   -1.21836
 63 O    -0.00988   -0.02596    0.22939
 64 O     0.01634   -0.00910    0.21695
 65 O     0.01042   -0.03346    1.44056
 66 O     0.00102   -0.18060    1.33622
 67 Ti    0.00352    0.71277   -1.40647
 68 Ti    0.02579    1.32733   -1.61749
 69 O    -0.88093   -1.52994    0.97657
 70 O     0.88362   -1.56356    1.00708
 71 O     0.00454   -0.41907    0.33187
 72 N    -0.05227   -0.14909    0.00675
 73 N    -0.03734    0.11659   -0.16059
 74 O    -0.01897   -0.09176    0.10220

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      3.292078    3.576024   26.187634    ( 0.0000,  0.0000,  0.0000)
  73 N      3.298762    4.109517   25.189519    ( 0.0000,  0.0000,  0.0000)
  74 O      3.331823    4.749495   24.162509    ( 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  04:11:24  -3.44   +inf  -615.692591    2      1      
iter:   2  04:14:32  -4.07  -3.79  -615.662184    2      1      
iter:   3  04:17:42  -4.49  -3.76  -615.677944    2      1      
iter:   4  04:20:51  -4.81  -4.36  -615.676528    2      1      
iter:   5  04:23:59  -4.90  -4.42  -615.680902    2      1      
iter:   6  04:27:07  -5.18  -4.32  -615.678628    2      1      
iter:   7  04:30:15  -5.64  -4.57  -615.677713    2      1      
iter:   8  04:33:24  -5.93  -4.70  -615.677282    2      1      
iter:   9  04:36:34  -6.27  -4.85  -615.677058    2      1      
iter:  10  04:39:43  -6.44  -4.98  -615.677433    2      1      
iter:  11  04:42:52  -6.69  -5.13  -615.677532    2      1      
iter:  12  04:46:00  -7.06  -5.20  -615.677505    2      1      
iter:  13  04:49:10  -7.27  -5.40  -615.677452    2      1      
iter:  14  04:52:19  -7.45  -5.49  -615.677605    2      1      

Converged after 14 iterations.

Dipole moment: (-48.277968, -51.069828, 1.670997) |e|*Ang

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

Kinetic:       +654.602343
Potential:     -811.548394
External:        +0.000000
XC:            -490.270880
Entropy (-ST):   -0.276462
Local:          +31.677557
--------------------------
Free energy:   -615.815836
Extrapolated:  -615.677605

Fermi level: -5.17221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40484    0.20245
  0   295     -5.38839    0.19928
  0   296     -4.94298    0.02039
  0   297     -4.91372    0.01558

  1   294     -5.44389    0.41690
  1   295     -5.41128    0.40716
  1   296     -4.91944    0.03286
  1   297     -4.89670    0.02658



Forces in eV/Ang:
  0 O    -0.00005    0.00205    2.00643
  1 Ti   -0.00011    0.00563   -3.13529
  2 Ti    0.00011   -0.00178    3.26114
  3 O    -2.39091   -0.00037   -1.02005
  4 O     2.39069   -0.00038   -1.02000
  5 O    -0.00008   -0.00274    0.82721
  6 O    -0.00038    0.00667   -1.85508
  7 Ti    0.00321    0.00349    2.29482
  8 Ti   -0.00197    0.07238   -0.83454
  9 O    -0.74897    0.00316   -0.01226
 10 O     0.74332    0.00994   -0.02343
 11 O    -0.01070    0.03115   -1.00918
 12 O    -0.00220   -0.06873    0.69160
 13 Ti   -0.00061    0.00201   -1.08232
 14 Ti    0.00031   -0.06663   -1.21776
 15 O    -0.04212   -0.02609    0.24434
 16 O     0.04838   -0.01431    0.23202
 17 O     0.00889    0.04790    1.46264
 18 O     0.01200    0.12843    1.34859
 19 Ti    0.00134   -0.05331   -1.19079
 20 Ti    0.00114   -1.46876   -1.93159
 21 O    -0.27563    0.05838    0.27557
 22 O     0.27432    0.06615    0.25602
 23 O    -0.01007    0.42502    0.41140
 24 O     0.00001    0.00213    2.00688
 25 Ti   -0.00002   -0.01161   -3.12855
 26 Ti    0.00013   -0.00032    3.25730
 27 O    -2.39003    0.00155   -1.01918
 28 O     2.38982    0.00158   -1.01918
 29 O    -0.00066    0.00872    0.85514
 30 O    -0.00038    0.00453   -1.85129
 31 Ti    0.00204    0.00172    2.30900
 32 Ti   -0.00363   -0.02825   -0.87682
 33 O    -0.79213    0.03247    0.02023
 34 O     0.78876    0.02935    0.01343
 35 O    -0.01177    0.04129   -0.98559
 36 O    -0.00084   -0.01234    0.80497
 37 Ti   -0.00245    0.09942   -1.09225
 38 Ti    0.00136    0.01888   -1.30448
 39 O     0.00760   -0.00839    0.22399
 40 O     0.00542   -0.00637    0.22240
 41 O    -0.00372   -0.02276    1.07676
 42 O    -0.00301   -0.04705    1.44757
 43 Ti    0.00407   -0.57203   -1.47481
 44 Ti    0.00213    0.11220   -3.04934
 45 O    -0.84709    1.45846    1.06271
 46 O     0.85247    1.46794    1.07804
 47 O     0.01981   -0.02270    0.97307
 48 O     0.00006   -0.00187    2.00827
 49 Ti   -0.00017    0.00359   -3.13515
 50 Ti    0.00014    0.00279    3.26048
 51 O    -2.38954   -0.00101   -1.01896
 52 O     2.38930   -0.00097   -1.01885
 53 O    -0.00121    0.01309    0.85073
 54 O    -0.00044   -0.00338   -1.85439
 55 Ti    0.00545    0.00074    2.30844
 56 Ti   -0.00414   -0.04474   -0.86253
 57 O    -0.79947    0.02283    0.03194
 58 O     0.79299    0.02003    0.01748
 59 O    -0.00872    0.04834   -1.01351
 60 O     0.00400    0.04173    0.67991
 61 Ti   -0.00952   -0.08309   -1.09755
 62 Ti   -0.00582    0.06121   -1.21791
 63 O    -0.00979   -0.02592    0.22937
 64 O     0.01625   -0.00905    0.21694
 65 O     0.01044   -0.03349    1.44071
 66 O     0.00103   -0.18054    1.33606
 67 Ti    0.00350    0.71246   -1.40868
 68 Ti    0.02601    1.32688   -1.61928
 69 O    -0.88055   -1.52916    0.97425
 70 O     0.88378   -1.56398    1.00423
 71 O     0.00456   -0.41862    0.32991
 72 N    -0.08600   -0.15246   -0.00762
 73 N     0.06462    0.13100   -0.12181
 74 O    -0.03761   -0.05263    0.09208

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      3.296455    3.578932   26.187536    ( 0.0000,  0.0000,  0.0000)
  73 N      3.295385    4.107355   25.187048    ( 0.0000,  0.0000,  0.0000)
  74 O      3.332431    4.744693   24.158386    ( 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  06:02:12  -3.50   +inf  -615.686450    2      1      
iter:   2  06:05:21  -4.16  -3.89  -615.666433    2      1      
iter:   3  06:08:29  -4.57  -3.89  -615.676377    2      1      
iter:   4  06:11:38  -4.83  -4.27  -615.675775    2      1      
iter:   5  06:14:46  -5.02  -4.44  -615.678038    2      1      
iter:   6  06:17:53  -5.28  -4.47  -615.676942    2      1      
iter:   7  06:21:01  -5.62  -4.59  -615.675579    2      1      
iter:   8  06:24:09  -5.94  -4.76  -615.676134    2      1      
iter:   9  06:27:17  -6.30  -4.90  -615.675966    2      1      
iter:  10  06:30:25  -6.53  -4.94  -615.676092    2      1      
iter:  11  06:33:33  -6.75  -5.06  -615.676295    2      1      
iter:  12  06:36:42  -7.01  -5.26  -615.676300    2      1      
iter:  13  06:39:50  -7.26  -5.33  -615.676325    2      1      
iter:  14  06:42:58  -7.55  -5.51  -615.676125    2      1      

Converged after 14 iterations.

Dipole moment: (-48.278851, -51.070472, 1.672333) |e|*Ang

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

Kinetic:       +654.673709
Potential:     -811.603501
External:        +0.000000
XC:            -490.286416
Entropy (-ST):   -0.276895
Local:          +31.678531
--------------------------
Free energy:   -615.814573
Extrapolated:  -615.676125

Fermi level: -5.17136

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40381    0.20242
  0   295     -5.38724    0.19922
  0   296     -4.94082    0.02015
  0   297     -4.91441    0.01581

  1   294     -5.44266    0.41680
  1   295     -5.41018    0.40708
  1   296     -4.91798    0.03268
  1   297     -4.89678    0.02681



Forces in eV/Ang:
  0 O    -0.00005    0.00204    2.00546
  1 Ti   -0.00011    0.00562   -3.13606
  2 Ti    0.00011   -0.00178    3.26065
  3 O    -2.39089   -0.00037   -1.02051
  4 O     2.39067   -0.00038   -1.02046
  5 O    -0.00008   -0.00275    0.82699
  6 O    -0.00038    0.00667   -1.85518
  7 Ti    0.00321    0.00348    2.29453
  8 Ti   -0.00197    0.07239   -0.83461
  9 O    -0.74893    0.00316   -0.01243
 10 O     0.74328    0.00994   -0.02359
 11 O    -0.01070    0.03115   -1.00926
 12 O    -0.00220   -0.06880    0.69132
 13 Ti   -0.00060    0.00203   -1.08240
 14 Ti    0.00031   -0.06657   -1.21776
 15 O    -0.04213   -0.02610    0.24424
 16 O     0.04838   -0.01432    0.23191
 17 O     0.00892    0.04779    1.46245
 18 O     0.01197    0.12832    1.34859
 19 Ti    0.00133   -0.05324   -1.19056
 20 Ti    0.00090   -1.46811   -1.93137
 21 O    -0.27559    0.05838    0.27600
 22 O     0.27424    0.06611    0.25646
 23 O    -0.01008    0.42465    0.41239
 24 O     0.00001    0.00213    2.00587
 25 Ti   -0.00002   -0.01158   -3.12932
 26 Ti    0.00013   -0.00032    3.25680
 27 O    -2.39002    0.00155   -1.01964
 28 O     2.38981    0.00158   -1.01964
 29 O    -0.00066    0.00872    0.85491
 30 O    -0.00038    0.00453   -1.85138
 31 Ti    0.00204    0.00173    2.30871
 32 Ti   -0.00364   -0.02824   -0.87682
 33 O    -0.79208    0.03246    0.02006
 34 O     0.78872    0.02935    0.01326
 35 O    -0.01177    0.04129   -0.98567
 36 O    -0.00085   -0.01232    0.80452
 37 Ti   -0.00245    0.09985   -1.09208
 38 Ti    0.00135    0.01886   -1.30449
 39 O     0.00753   -0.00842    0.22388
 40 O     0.00549   -0.00641    0.22229
 41 O    -0.00365   -0.02274    1.07590
 42 O    -0.00304   -0.04704    1.44746
 43 Ti    0.00451   -0.57173   -1.47473
 44 Ti    0.00061    0.10942   -3.05893
 45 O    -0.84694    1.45779    1.06181
 46 O     0.85121    1.46620    1.07784
 47 O     0.02007   -0.02257    0.97345
 48 O     0.00006   -0.00186    2.00730
 49 Ti   -0.00017    0.00356   -3.13591
 50 Ti    0.00014    0.00278    3.25998
 51 O    -2.38953   -0.00100   -1.01942
 52 O     2.38929   -0.00097   -1.01931
 53 O    -0.00121    0.01310    0.85052
 54 O    -0.00044   -0.00338   -1.85448
 55 Ti    0.00545    0.00074    2.30815
 56 Ti   -0.00414   -0.04475   -0.86260
 57 O    -0.79942    0.02284    0.03177
 58 O     0.79295    0.02005    0.01732
 59 O    -0.00873    0.04834   -1.01358
 60 O     0.00401    0.04181    0.67962
 61 Ti   -0.00952   -0.08353   -1.09746
 62 Ti   -0.00583    0.06118   -1.21797
 63 O    -0.00985   -0.02588    0.22926
 64 O     0.01631   -0.00900    0.21683
 65 O     0.01048   -0.03338    1.44057
 66 O     0.00102   -0.18044    1.33606
 67 Ti    0.00340    0.71209   -1.40845
 68 Ti    0.02632    1.32669   -1.61875
 69 O    -0.87971   -1.52741    0.97442
 70 O     0.88349   -1.56362    1.00426
 71 O     0.00462   -0.41835    0.33064
 72 N    -0.08377   -0.16378    0.03857
 73 N     0.13564    0.16819   -0.14384
 74 O    -0.05362   -0.04767    0.09483

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      3.301192    3.581946   26.187730    ( 0.0000,  0.0000,  0.0000)
  73 N      3.291969    4.104969   25.184710    ( 0.0000,  0.0000,  0.0000)
  74 O      3.333920    4.739290   24.154284    ( 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  08:08:10  -3.44   +inf  -615.696416    2      1      
iter:   2  08:11:19  -4.05  -3.67  -615.654292    2      1      
iter:   3  08:14:27  -4.47  -3.63  -615.676106    3      1      
iter:   4  08:17:36  -4.80  -4.31  -615.673241    2      1      
iter:   5  08:20:45  -4.90  -4.34  -615.680000    3      1      
iter:   6  08:23:53  -5.18  -4.20  -615.676676    2      1      
iter:   7  08:27:00  -5.55  -4.45  -615.673944    2      1      
iter:   8  08:30:08  -5.85  -4.63  -615.674645    2      1      
iter:   9  08:33:16  -6.19  -4.88  -615.674159    2      1      
iter:  10  08:36:25  -6.42  -4.97  -615.674802    2      1      
iter:  11  08:39:34  -6.64  -5.10  -615.674751    2      1      
iter:  12  08:42:43  -7.02  -5.21  -615.674745    2      1      
iter:  13  08:45:52  -7.17  -5.26  -615.674710    2      1      
iter:  14  08:49:01  -7.33  -5.48  -615.674709    2      1      
iter:  15  08:52:10  -7.48  -5.60  -615.674713    2      1      

Converged after 15 iterations.

Dipole moment: (-48.279789, -51.070977, 1.672634) |e|*Ang

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

Kinetic:       +654.752274
Potential:     -811.666593
External:        +0.000000
XC:            -490.301797
Entropy (-ST):   -0.276611
Local:          +31.679709
--------------------------
Free energy:   -615.813018
Extrapolated:  -615.674713

Fermi level: -5.17090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.40315    0.20238
  0   295     -5.38679    0.19922
  0   296     -4.93869    0.01985
  0   297     -4.91511    0.01598

  1   294     -5.44237    0.41684
  1   295     -5.40965    0.40705
  1   296     -4.91686    0.03248
  1   297     -4.89657    0.02687


