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

User:   hao@node429.cluster
Date:   Thu May  6 10:31:20 2021
Arch:   x86_64
Pid:    8830
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

Input parameters:
  h: 0.18
  kpts: [3 3 1]
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

O-setup:
  name: Oxygen
  id: 08071ca1eed670e7821b24b7eb4d558c
  Z: 8
  valence: 6
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz
  cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -24.041   0.688
    2p(4.00)    -8.984   0.598
    *s           3.170   0.688
    *p          18.228   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

Ti-setup:
  name: Titanium
  id: 1b6312fe6618ebc651a5d1ca323325ce
  Z: 22
  valence: 12
  core: 10
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz
  cutoffs: 1.22(comp), 2.23(filt), 1.02(core), lmax=2
  valence states:
                energy  radius
    3s(2.00)   -62.726   1.270
    4s(2.00)    -4.420   1.270
    3p(6.00)   -38.898   1.058
    4p(0.00)    -1.472   1.058
    3d(2.00)    -4.207   1.058
    *d          23.004   1.058

  Using partial waves for Ti as LCAO basis

N-setup:
  name: Nitrogen
  id: ee8436d228dc42b9589ef0e60c8ce05c
  Z: 7
  valence: 5
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/N.RPBE.gz
  cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -18.658   0.603
    2p(3.00)    -7.050   0.529
    *s           8.553   0.603
    *p          20.161   0.529
    *d           0.000   0.577

  Using partial waves for N as LCAO basis

Reference energy: -662607.151383

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 2

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

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/9
   1:     0.00000000    0.33333333    0.00000000          2/9
   2:     0.33333333    0.00000000    0.00000000          2/9
   3:     0.33333333    0.33333333    0.00000000          4/9

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 36*48*180 grid
  Fine grid: 72*96*360 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 72*96*360 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    6*3+1=19 point O(h^6) finite-difference Laplacian stencil;
    FFT axes: [0, 1];
    FST axes: [2].
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 137.48 MiB
  Calculator: 961.63 MiB
    Density: 70.63 MiB
      Arrays: 15.24 MiB
      Localized functions: 49.59 MiB
      Mixer: 5.80 MiB
    Hamiltonian: 13.61 MiB
      Arrays: 9.97 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.64 MiB
    Wavefunctions: 877.38 MiB
      Arrays psit_nG: 421.14 MiB
      Eigensolver: 447.05 MiB
      Projections: 1.53 MiB
      Projectors: 7.66 MiB

Total number of cores used: 16
Parallelization over k-points: 4
Domain decomposition: 1 x 1 x 4

Number of atoms: 76
Number of atomic orbitals: 520
Number of bands in calculation: 363
Bands to converge: occupied states only
Number of valence electrons: 598

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.453472   16.694557    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045729   17.884062    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.454870   18.130831    ( 0.0000,  0.0000,  0.0000)
  15 O      1.301573   -0.031352   17.991281    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255776   -0.031352   17.991281    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.438206   19.304440    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.465137   20.009071    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.136028   21.545108    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.425099   21.130179    ( 0.0000,  0.0000,  0.0000)
  21 O      4.508499   -0.067021   21.491136    ( 0.0000,  0.0000,  0.0000)
  22 O      2.048850   -0.067021   21.491136    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.390322   22.628831    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.435258   16.691293    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.934821   17.881806    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.439185   18.134396    ( 0.0000,  0.0000,  0.0000)
  39 O      1.300376    2.952655   17.993316    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256974    2.952655   17.993316    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.422412   19.303844    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.452085   20.014195    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.844279   21.531179    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.410186   21.125567    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507584    2.914785   21.482276    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049766    2.914785   21.482276    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.370601   22.634797    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.419281   16.698454    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915814   17.879678    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420428   18.140552    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301624    5.933825   17.987748    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255725    5.933825   17.987748    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.397857   19.306854    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.431229   20.011911    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.827981   21.553370    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.392923   21.126824    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506248    5.898050   21.497297    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051101    5.898050   21.497297    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.361313   22.636921    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.004574   25.684374    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.763866   24.809355    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.628333   25.067582    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.675011   25.719775    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:34:46  +0.73   +inf  -739.736270    5      1      
iter:   2  10:37:16  -0.12  -0.89  -700.080250    4      1      
iter:   3  10:39:48  +0.36  -0.94  -623.292920    35     1      
iter:   4  10:42:18  +0.60  -1.16  -618.392969    3      1      
iter:   5  10:44:46  +0.07  -1.34  -620.893472    5      1      
iter:   6  10:47:15  -0.07  -1.37  -647.170166    33     1      
iter:   7  10:49:44  -0.18  -1.16  -623.114416    31     1      
iter:   8  10:52:13  -0.41  -1.39  -620.733414    3      1      
iter:   9  10:54:43  -0.61  -1.43  -622.416011    5      1      
iter:  10  10:57:13  -1.00  -1.48  -622.120647    3      1      
iter:  11  10:59:42  -1.22  -1.60  -624.227039    4      1      
iter:  12  11:02:12  -1.62  -1.84  -623.445886    3      1      
iter:  13  11:04:44  -1.08  -1.96  -622.567157    4      1      
iter:  14  11:07:13  -1.77  -2.10  -622.586752    3      1      
iter:  15  11:09:43  -1.90  -2.17  -622.409544    3      1      
iter:  16  11:12:12  -1.85  -2.25  -622.303098    4      1      
iter:  17  11:14:41  -2.14  -2.36  -622.257148    3      1      
iter:  18  11:17:10  -2.27  -2.37  -622.236747    4      1      
iter:  19  11:19:39  -2.31  -2.38  -622.216934    3      1      
iter:  20  11:22:08  -2.75  -2.43  -622.236155    3      1      
iter:  21  11:24:38  -2.77  -2.44  -622.248586    3      1      
iter:  22  11:27:08  -3.00  -2.72  -622.230005    2      1      
iter:  23  11:29:39  -3.29  -2.97  -622.234138    3      1      
iter:  24  11:32:09  -3.67  -3.08  -622.239402    3      1      
iter:  25  11:34:38  -3.85  -3.12  -622.227453    3      1      
iter:  26  11:37:07  -3.69  -3.22  -622.236313    2      1      
iter:  27  11:39:36  -4.30  -3.42  -622.236359    2      1      
iter:  28  11:42:05  -4.46  -3.45  -622.236080    3      1      
iter:  29  11:44:37  -4.79  -3.52  -622.236011    2      1      
iter:  30  11:47:07  -5.02  -3.58  -622.236459    2      1      
iter:  31  11:49:37  -4.95  -3.64  -622.236734    3      1      
iter:  32  11:52:06  -5.00  -3.82  -622.236611    2      1      
iter:  33  11:54:34  -5.19  -3.96  -622.236395    2      1      
iter:  34  11:57:03  -5.34  -4.07  -622.236639    2      1      
iter:  35  11:59:33  -5.37  -4.19  -622.236642    2      1      
iter:  36  12:02:03  -5.65  -4.35  -622.236658    2      1      
iter:  37  12:04:33  -5.76  -4.45  -622.236706    2      1      
iter:  38  12:07:04  -5.94  -4.67  -622.236696    2      1      
iter:  39  12:09:35  -5.94  -4.73  -622.236698    2      1      
iter:  40  12:12:05  -5.96  -4.83  -622.236694    2      1      
iter:  41  12:14:36  -6.05  -5.02  -622.236708    2      1      
iter:  42  12:17:05  -6.04  -5.05  -622.236698    2      1      
iter:  43  12:19:34  -6.16  -4.97  -622.236740    2      1      
iter:  44  12:22:03  -6.18  -5.13  -622.236746    2      1      
iter:  45  12:24:33  -6.24  -5.03  -622.236726    2      1      
iter:  46  12:26:57  -6.25  -5.10  -622.236737    2      1      
iter:  47  12:29:20  -6.31  -5.09  -622.236731    2      1      
iter:  48  12:31:44  -6.24  -5.04  -622.236720    2      1      
iter:  49  12:34:09  -6.24  -5.01  -622.236751    2      1      
iter:  50  12:36:33  -6.27  -5.05  -622.236743    2      1      
iter:  51  12:38:58  -6.28  -5.08  -622.236752    2      1      
iter:  52  12:41:23  -6.29  -5.02  -622.236744    2      1      
iter:  53  12:43:48  -6.19  -4.90  -622.236758    2      1      
iter:  54  12:46:14  -6.21  -4.93  -622.236728    2      1      
iter:  55  12:48:38  -6.20  -4.95  -622.236754    2      1      
iter:  56  12:51:02  -6.24  -5.03  -622.236756    2      1      
iter:  57  12:53:26  -6.20  -4.99  -622.236752    2      1      
iter:  58  12:55:50  -6.20  -4.98  -622.236726    1      1      
iter:  59  12:58:14  -6.19  -5.10  -622.236713    2      1      
iter:  60  13:00:38  -6.22  -5.16  -622.236701    2      1      
iter:  61  13:03:02  -6.26  -5.48  -622.236696    2      1      
iter:  62  13:05:26  -6.20  -5.52  -622.236692    2      1      
iter:  63  13:07:49  -6.22  -5.65  -622.236689    2      1      
iter:  64  13:10:12  -6.22  -5.71  -622.236686    2      1      
iter:  65  13:12:37  -6.19  -5.75  -622.236685    2      1      
iter:  66  13:15:01  -6.16  -5.79  -622.236680    1      1      
iter:  67  13:17:25  -6.32  -5.80  -622.236676    1      1      
iter:  68  13:19:50  -6.34  -5.84  -622.236670    2      1      
iter:  69  13:22:15  -6.31  -6.08  -622.236668    1      1      
iter:  70  13:24:40  -6.33  -6.10  -622.236665    1      1      
iter:  71  13:27:04  -6.45  -6.12  -622.236661    2      1      
iter:  72  13:29:27  -6.42  -6.26  -622.236658    2      1      
iter:  73  13:31:52  -6.52  -6.49  -622.236656    1      1      
iter:  74  13:34:15  -6.49  -6.55  -622.236654    1      1      
iter:  75  13:36:40  -6.60  -6.59  -622.236653    1      1      
iter:  76  13:39:05  -6.58  -6.63  -622.236651    1      1      
iter:  77  13:41:31  -6.64  -6.63  -622.236649    1      1      
iter:  78  13:43:57  -6.63  -6.63  -622.236648    2      1      
iter:  79  13:46:21  -6.74  -6.72  -622.236647    1      1      
iter:  80  13:48:46  -6.85  -6.75  -622.236646    1      1      
iter:  81  13:51:12  -6.91  -6.62  -622.236645    1      1      
iter:  82  13:53:36  -6.87  -6.75  -622.236644    1      1      
iter:  83  13:56:00  -6.92  -6.71  -622.236643    1      1      
iter:  84  13:58:26  -6.99  -6.67  -622.236643    2      1      
iter:  85  14:00:51  -7.01  -6.73  -622.236642    1      1      
iter:  86  14:03:16  -7.16  -6.69  -622.236642    1      1      
iter:  87  14:05:41  -7.09  -6.70  -622.236641    1      1      
iter:  88  14:08:05  -7.18  -6.66  -622.236640    1      1      
iter:  89  14:10:30  -7.26  -6.74  -622.236640    1      1      
iter:  90  14:12:53  -7.29  -6.88  -622.236640    2      1      
iter:  91  14:15:18  -7.40  -7.03  -622.236640    1      1      

Converged after 91 iterations.

Dipole moment: (-53.305847, -15.342242, 0.671262) |e|*Ang

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

Kinetic:       +666.627466
Potential:     -827.256863
External:        +0.000000
XC:            -493.681630
Entropy (-ST):   -0.272930
Local:          +32.210852
--------------------------
Free energy:   -622.373105
Extrapolated:  -622.236640

Fermi level: -5.31671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.31704    0.22221
  0   298     -5.42600    0.16642
  0   299     -5.17803    0.04443
  0   300     -5.10063    0.02296

  1   297     -6.34385    0.44443
  1   298     -5.42016    0.32790
  1   299     -5.17687    0.08802
  1   300     -4.89115    0.00622



Forces in eV/Ang:
  0 O     0.00000   -0.00179    2.34066
  1 Ti   -0.00000    0.00285   -3.84957
  2 Ti   -0.00000    0.00009    2.85886
  3 O    -2.45235    0.00016   -0.90727
  4 O     2.45235    0.00016   -0.90727
  5 O     0.00000   -0.00788    1.65332
  6 O     0.00000   -0.00076   -1.36703
  7 Ti    0.00000   -0.03681    1.87179
  8 Ti    0.00000   -0.00790   -1.67921
  9 O    -0.97610   -0.02518    0.27662
 10 O     0.97610   -0.02518    0.27662
 11 O     0.00000   -0.04341   -0.75126
 12 O     0.00000   -0.02121    0.00095
 13 Ti   -0.00000    0.00089    0.00937
 14 Ti   -0.00000    0.00956   -0.02593
 15 O     0.03487   -0.02141    0.02589
 16 O    -0.03487   -0.02141    0.02589
 17 O    -0.00000    0.03724    0.01724
 18 O    -0.00000    0.08118    0.04375
 19 Ti    0.00000   -0.05165   -0.07609
 20 Ti   -0.00000    0.02990   -0.00953
 21 O    -0.03630   -0.03401    0.05005
 22 O     0.03630   -0.03401    0.05005
 23 O    -0.00000    0.14331   -0.00596
 24 O     0.00000   -0.00063    2.34021
 25 Ti   -0.00000    0.00314   -3.84667
 26 Ti    0.00000   -0.00027    2.85924
 27 O    -2.45275   -0.00036   -0.90751
 28 O     2.45275   -0.00036   -0.90751
 29 O     0.00000   -0.00765    1.64682
 30 O     0.00000   -0.00829   -1.36820
 31 Ti   -0.00000    0.01287    1.85579
 32 Ti    0.00000   -0.00494   -1.67745
 33 O    -0.96801   -0.03090    0.27407
 34 O     0.96801   -0.03090    0.27407
 35 O     0.00000   -0.05812   -0.77385
 36 O     0.00000   -0.04989    0.03788
 37 Ti   -0.00000    0.00832    0.01366
 38 Ti    0.00000   -0.00160    0.00638
 39 O     0.06301   -0.03698    0.00503
 40 O    -0.06301   -0.03698    0.00503
 41 O    -0.00000    0.04698   -0.01707
 42 O    -0.00000    0.08817    0.03192
 43 Ti    0.00000   -0.01575   -0.00199
 44 Ti    0.00000   -0.03463   -0.00358
 45 O     0.02304    0.00668    0.01767
 46 O    -0.02304    0.00668    0.01767
 47 O    -0.00000    0.02428   -0.04684
 48 O     0.00000   -0.00064    2.34114
 49 Ti    0.00000   -0.00267   -3.84818
 50 Ti    0.00000   -0.00030    2.86006
 51 O    -2.45252   -0.00020   -0.90728
 52 O     2.45252   -0.00020   -0.90728
 53 O     0.00000   -0.00663    1.65946
 54 O     0.00000   -0.00106   -1.37150
 55 Ti   -0.00000    0.02055    1.88280
 56 Ti    0.00000   -0.00999   -1.66671
 57 O    -0.97788   -0.02148    0.27568
 58 O     0.97788   -0.02148    0.27568
 59 O     0.00000   -0.04127   -0.80977
 60 O     0.00000   -0.01488   -0.05662
 61 Ti   -0.00000    0.03388    0.00239
 62 Ti    0.00000   -0.02239   -0.03653
 63 O     0.02524   -0.03233    0.05105
 64 O    -0.02524   -0.03233    0.05105
 65 O    -0.00000    0.06588   -0.00996
 66 O    -0.00000    0.07390    0.06330
 67 Ti    0.00000   -0.04956   -0.05842
 68 Ti    0.00000   -0.06810    0.03069
 69 O     0.01292   -0.03251    0.05028
 70 O    -0.01292   -0.03251    0.05028
 71 O    -0.00000    0.00679   -0.02405
 72 O    -0.00000    0.14579   -0.19786
 73 N     0.00000   -0.00523    0.12902
 74 O     0.00000   -0.03931   -0.24900
 75 N    -0.00000    0.01011    0.31392

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.453203   16.694566    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045668   17.884190    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.455022   18.130478    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302074   -0.031629   17.991654    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255275   -0.031629   17.991654    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.438797   19.304677    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.466320   20.009702    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.136601   21.544019    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.425588   21.130032    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507978   -0.067441   21.491834    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049372   -0.067441   21.491834    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.392489   22.628739    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.434583   16.691836    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.934995   17.882003    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.439177   18.134501    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301280    2.952152   17.993390    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256069    2.952152   17.993390    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.423136   19.303598    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.453357   20.014649    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.844221   21.531157    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.409755   21.125530    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507912    2.914942   21.482549    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049438    2.914942   21.482549    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.371066   22.634107    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.419098   16.697636    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.916350   17.879722    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420124   18.140039    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301987    5.933390   17.988491    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255363    5.933390   17.988491    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.398865   19.306701    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.432305   20.012816    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.827436   21.552522    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.392008   21.127264    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506437    5.897649   21.497984    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050912    5.897649   21.497984    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.361519   22.636555    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.006726   25.681741    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.764314   24.811822    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.627374   25.063561    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.674609   25.723732    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:32:35  -2.91   +inf  -622.242190    3      1      
iter:   2  14:35:05  -3.53  -3.38  -622.245021    3      1      
iter:   3  14:37:36  -3.91  -3.53  -622.239473    3      1      
iter:   4  14:40:06  -4.20  -3.87  -622.240764    3      1      
iter:   5  14:42:34  -4.62  -3.94  -622.240184    2      1      
iter:   6  14:45:03  -4.37  -4.07  -622.240089    2      1      
iter:   7  14:47:31  -4.60  -4.31  -622.240156    2      1      
iter:   8  14:49:59  -4.80  -4.39  -622.240088    2      1      
iter:   9  14:52:29  -4.99  -4.64  -622.239975    2      1      
iter:  10  14:54:59  -5.12  -4.74  -622.240031    2      1      
iter:  11  14:57:29  -5.12  -4.81  -622.240039    2      1      
iter:  12  14:59:58  -5.26  -4.80  -622.240065    2      1      
iter:  13  15:02:26  -5.10  -4.82  -622.240078    2      1      
iter:  14  15:04:55  -5.28  -4.73  -622.240136    2      1      
iter:  15  15:07:24  -5.42  -4.73  -622.240145    2      1      
iter:  16  15:09:54  -5.41  -4.71  -622.240144    2      1      
iter:  17  15:12:22  -5.52  -4.68  -622.240179    2      1      
iter:  18  15:14:53  -5.31  -4.63  -622.240179    2      1      
iter:  19  15:17:18  -5.57  -4.58  -622.240146    2      1      
iter:  20  15:19:41  -5.72  -4.62  -622.240184    2      1      
iter:  21  15:22:05  -5.78  -4.63  -622.240225    2      1      
iter:  22  15:24:29  -5.45  -4.57  -622.240238    2      1      
iter:  23  15:26:53  -6.20  -4.48  -622.240102    2      1      
iter:  24  15:29:15  -5.99  -4.65  -622.240162    2      1      
iter:  25  15:31:41  -6.18  -4.57  -622.240168    2      1      
iter:  26  15:34:05  -6.35  -4.65  -622.240226    2      1      
iter:  27  15:36:31  -5.98  -4.57  -622.240077    2      1      
iter:  28  15:38:55  -6.36  -4.57  -622.240010    1      1      
iter:  29  15:41:19  -6.44  -4.64  -622.240010    2      1      
iter:  30  15:43:44  -6.42  -4.73  -622.240059    2      1      
iter:  31  15:46:08  -6.60  -4.85  -622.240098    2      1      
iter:  32  15:48:33  -6.49  -5.24  -622.240103    2      1      
iter:  33  15:50:57  -6.92  -5.29  -622.240097    2      1      
iter:  34  15:53:18  -6.93  -5.31  -622.240088    2      1      
iter:  35  15:55:31  -7.20  -5.39  -622.240099    2      1      
iter:  36  15:57:45  -7.32  -5.54  -622.240104    1      1      
iter:  37  15:59:59  -7.27  -5.58  -622.240106    2      1      
iter:  38  16:02:13  -7.63  -5.74  -622.240104    1      1      

Converged after 38 iterations.

Dipole moment: (-53.306073, -15.217852, 0.671982) |e|*Ang

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

Kinetic:       +666.675638
Potential:     -827.291859
External:        +0.000000
XC:            -493.698120
Entropy (-ST):   -0.272891
Local:          +32.210682
--------------------------
Free energy:   -622.376550
Extrapolated:  -622.240104

Fermi level: -5.31474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.31642    0.22221
  0   298     -5.42441    0.16659
  0   299     -5.17525    0.04414
  0   300     -5.09988    0.02321

  1   297     -6.34321    0.44443
  1   298     -5.41854    0.32821
  1   299     -5.17409    0.08746
  1   300     -4.89048    0.00630



Forces in eV/Ang:
  0 O     0.00000   -0.00164    2.34055
  1 Ti   -0.00000    0.00255   -3.84946
  2 Ti   -0.00000    0.00004    2.85729
  3 O    -2.45223    0.00014   -0.90714
  4 O     2.45223    0.00014   -0.90714
  5 O     0.00000   -0.00780    1.65338
  6 O     0.00000   -0.00099   -1.36430
  7 Ti    0.00000   -0.03503    1.86663
  8 Ti    0.00000   -0.00836   -1.67580
  9 O    -0.97383   -0.02506    0.27606
 10 O     0.97383   -0.02506    0.27606
 11 O     0.00000   -0.04403   -0.74617
 12 O     0.00000   -0.01932   -0.00121
 13 Ti   -0.00000    0.00156    0.00825
 14 Ti   -0.00000    0.00683   -0.01398
 15 O     0.01953   -0.02056    0.02421
 16 O    -0.01953   -0.02056    0.02421
 17 O    -0.00000    0.03078    0.01187
 18 O    -0.00000    0.08143    0.02165
 19 Ti    0.00000   -0.04112   -0.05320
 20 Ti   -0.00000    0.01641   -0.00039
 21 O    -0.02833   -0.02985    0.05331
 22 O     0.02833   -0.02985    0.05331
 23 O    -0.00000    0.10607   -0.00810
 24 O     0.00000   -0.00069    2.34019
 25 Ti   -0.00000    0.00273   -3.84715
 26 Ti    0.00000   -0.00026    2.85766
 27 O    -2.45256   -0.00034   -0.90734
 28 O     2.45256   -0.00034   -0.90734
 29 O     0.00000   -0.00774    1.64821
 30 O     0.00000   -0.00808   -1.36561
 31 Ti   -0.00000    0.01352    1.85232
 32 Ti    0.00000   -0.00553   -1.67555
 33 O    -0.96690   -0.03047    0.27405
 34 O     0.96690   -0.03047    0.27405
 35 O     0.00000   -0.05751   -0.76902
 36 O     0.00000   -0.03332    0.02538
 37 Ti   -0.00000    0.00562    0.01343
 38 Ti    0.00000   -0.00772    0.01321
 39 O     0.03918   -0.03184    0.00639
 40 O    -0.03918   -0.03184    0.00639
 41 O    -0.00000    0.04226   -0.01226
 42 O    -0.00000    0.07997    0.00511
 43 Ti    0.00000   -0.01645    0.00057
 44 Ti    0.00000   -0.02982    0.00184
 45 O     0.00928    0.00709    0.01373
 46 O    -0.00928    0.00709    0.01373
 47 O    -0.00000    0.02428   -0.03597
 48 O     0.00000   -0.00074    2.34095
 49 Ti    0.00000   -0.00193   -3.84842
 50 Ti    0.00000   -0.00025    2.85841
 51 O    -2.45235   -0.00021   -0.90713
 52 O     2.45235   -0.00021   -0.90713
 53 O     0.00000   -0.00678    1.65837
 54 O     0.00000   -0.00110   -1.36853
 55 Ti   -0.00000    0.01826    1.87788
 56 Ti    0.00000   -0.00897   -1.66621
 57 O    -0.97625   -0.02280    0.27587
 58 O     0.97625   -0.02280    0.27587
 59 O     0.00000   -0.04215   -0.80045
 60 O     0.00000   -0.01631   -0.04655
 61 Ti   -0.00000    0.02719    0.00352
 62 Ti    0.00000   -0.01250   -0.02675
 63 O     0.01328   -0.02734    0.04650
 64 O    -0.01328   -0.02734    0.04650
 65 O    -0.00000    0.05705   -0.01059
 66 O    -0.00000    0.07943    0.03986
 67 Ti    0.00000   -0.03954   -0.04433
 68 Ti    0.00000   -0.05292    0.02654
 69 O     0.00223   -0.02992    0.04287
 70 O    -0.00223   -0.02992    0.04287
 71 O    -0.00000    0.01566   -0.02880
 72 O     0.00000   -0.14894    0.11812
 73 N    -0.00000    0.28447   -0.16790
 74 O     0.00000   -0.31151   -0.05852
 75 N    -0.00000    0.27699    0.10854

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.452698   16.694554    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045535   17.884428    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.455290   18.129934    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302868   -0.032162   17.992369    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254482   -0.032162   17.992369    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.439888   19.305076    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.468659   20.010667    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.137585   21.542163    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.426388   21.129857    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507050   -0.068211   21.493252    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050299   -0.068211   21.493252    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.396300   22.628530    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.433464   16.692748    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.935309   17.882389    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.439083   18.134796    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302763    2.951226   17.993554    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254587    2.951226   17.993554    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.424511   19.303175    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.455762   20.015204    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.844112   21.531147    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.408971   21.125528    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508384    2.915263   21.483040    ( 0.0000,  0.0000,  0.0000)
  46 O      2.048965    2.915263   21.483040    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.371993   22.632881    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.418720   16.696149    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.917328   17.879826    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419651   18.139152    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302550    5.932596   17.989899    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254800    5.932596   17.989899    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.400747   19.306392    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.434500   20.014306    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.826501   21.551028    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.390401   21.128080    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506673    5.896896   21.499243    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050676    5.896896   21.499243    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.362046   22.635770    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.007218   25.680587    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.768936   24.812967    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.621991   25.058007    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.677157   25.728883    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:07:38  -3.04   +inf  -622.245966    3      1      
iter:   2  16:10:07  -3.66  -3.75  -622.247625    2      1      
iter:   3  16:12:35  -3.97  -3.79  -622.247439    2      1      
iter:   4  16:15:02  -4.18  -3.90  -622.247373    2      1      
iter:   5  16:17:31  -4.42  -4.00  -622.246773    2      1      
iter:   6  16:20:00  -4.51  -4.20  -622.246827    2      1      
iter:   7  16:22:29  -5.01  -4.31  -622.247042    2      1      
iter:   8  16:24:58  -5.25  -4.51  -622.247050    2      1      
iter:   9  16:27:28  -5.48  -4.54  -622.246997    2      1      
iter:  10  16:29:58  -5.63  -4.62  -622.246961    2      1      
iter:  11  16:32:26  -5.94  -4.82  -622.246961    2      1      
iter:  12  16:34:55  -6.03  -4.84  -622.246915    2      1      
iter:  13  16:37:24  -6.26  -4.77  -622.247042    2      1      
iter:  14  16:39:52  -6.54  -4.82  -622.247020    2      1      
iter:  15  16:42:21  -6.62  -4.82  -622.247024    2      1      
iter:  16  16:44:51  -6.72  -4.81  -622.247023    2      1      
iter:  17  16:47:16  -6.63  -4.81  -622.247023    2      1      
iter:  18  16:49:40  -6.76  -4.77  -622.246990    2      1      
iter:  19  16:51:55  -6.87  -4.82  -622.247021    2      1      
iter:  20  16:54:09  -7.04  -4.76  -622.247044    2      1      
iter:  21  16:56:23  -7.26  -4.79  -622.247055    2      1      
iter:  22  16:58:37  -7.06  -4.85  -622.247029    2      1      
iter:  23  17:00:50  -6.96  -4.91  -622.246982    2      1      
iter:  24  17:03:03  -7.23  -5.04  -622.246965    2      1      
iter:  25  17:05:17  -7.10  -5.13  -622.246983    2      1      
iter:  26  17:07:30  -7.47  -5.27  -622.246993    2      1      

Converged after 26 iterations.

Dipole moment: (-53.306396, -14.965956, 0.668323) |e|*Ang

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

Kinetic:       +666.517259
Potential:     -827.165289
External:        +0.000000
XC:            -493.673692
Entropy (-ST):   -0.272087
Local:          +32.210772
--------------------------
Free energy:   -622.383037
Extrapolated:  -622.246993

Fermi level: -5.31689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.31980    0.22221
  0   298     -5.42758    0.16701
  0   299     -5.17599    0.04364
  0   300     -5.10327    0.02347

  1   297     -6.34657    0.44443
  1   298     -5.42166    0.32904
  1   299     -5.17485    0.08649
  1   300     -4.89382    0.00637



Forces in eV/Ang:
  0 O     0.00000   -0.00138    2.34075
  1 Ti   -0.00000    0.00195   -3.84885
  2 Ti    0.00000   -0.00006    2.85567
  3 O    -2.45224    0.00012   -0.90675
  4 O     2.45224    0.00012   -0.90675
  5 O     0.00000   -0.00767    1.65321
  6 O     0.00000   -0.00143   -1.36058
  7 Ti    0.00000   -0.03175    1.85807
  8 Ti    0.00000   -0.00900   -1.66950
  9 O    -0.96999   -0.02480    0.27488
 10 O     0.96999   -0.02480    0.27488
 11 O     0.00000   -0.04515   -0.73863
 12 O     0.00000   -0.01429   -0.00400
 13 Ti   -0.00000    0.00237    0.00597
 14 Ti   -0.00000    0.00215    0.00611
 15 O    -0.00603   -0.01741    0.01899
 16 O     0.00603   -0.01741    0.01899
 17 O    -0.00000    0.01739    0.00116
 18 O    -0.00000    0.07394   -0.01418
 19 Ti    0.00000   -0.02025   -0.01288
 20 Ti    0.00000   -0.01006    0.02343
 21 O    -0.01358   -0.02261    0.05207
 22 O     0.01358   -0.02261    0.05207
 23 O    -0.00000    0.05604   -0.01693
 24 O     0.00000   -0.00082    2.34058
 25 Ti   -0.00000    0.00202   -3.84760
 26 Ti    0.00000   -0.00023    2.85603
 27 O    -2.45243   -0.00032   -0.90689
 28 O     2.45243   -0.00032   -0.90689
 29 O     0.00000   -0.00790    1.65026
 30 O     0.00000   -0.00769   -1.36214
 31 Ti   -0.00000    0.01486    1.84718
 32 Ti    0.00000   -0.00659   -1.67165
 33 O    -0.96521   -0.02978    0.27388
 34 O     0.96521   -0.02978    0.27388
 35 O     0.00000   -0.05648   -0.76224
 36 O     0.00000   -0.00352    0.00377
 37 Ti   -0.00000    0.00117    0.01270
 38 Ti    0.00000   -0.01558    0.02304
 39 O    -0.00142   -0.02078    0.00799
 40 O     0.00142   -0.02078    0.00799
 41 O    -0.00000    0.02954   -0.00340
 42 O    -0.00000    0.05178   -0.03680
 43 Ti    0.00000   -0.02373    0.00484
 44 Ti    0.00000   -0.02372    0.00432
 45 O    -0.01259    0.00977    0.00658
 46 O     0.01259    0.00977    0.00658
 47 O    -0.00000    0.02407   -0.01250
 48 O     0.00000   -0.00089    2.34098
 49 Ti    0.00000   -0.00060   -3.84841
 50 Ti    0.00000   -0.00016    2.85665
 51 O    -2.45229   -0.00023   -0.90671
 52 O     2.45229   -0.00023   -0.90671
 53 O     0.00000   -0.00702    1.65604
 54 O     0.00000   -0.00113   -1.36435
 55 Ti   -0.00000    0.01385    1.87004
 56 Ti    0.00000   -0.00736   -1.66478
 57 O    -0.97349   -0.02507    0.27584
 58 O     0.97349   -0.02507    0.27584
 59 O     0.00000   -0.04353   -0.78542
 60 O     0.00000   -0.01637   -0.02632
 61 Ti   -0.00000    0.01490    0.00563
 62 Ti   -0.00000    0.00240   -0.00975
 63 O    -0.00653   -0.01704    0.03556
 64 O     0.00653   -0.01704    0.03556
 65 O    -0.00000    0.03931   -0.01143
 66 O    -0.00000    0.07455   -0.00445
 67 Ti    0.00000   -0.01765   -0.02327
 68 Ti    0.00000   -0.01972    0.02016
 69 O    -0.01308   -0.02523    0.03033
 70 O     0.01308   -0.02523    0.03033
 71 O    -0.00000    0.02310   -0.03644
 72 O     0.00000   -0.10785    0.04563
 73 N    -0.00000    0.23654   -0.06060
 74 O     0.00000   -0.32442   -0.05855
 75 N    -0.00000    0.24462    0.11546

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.450578   16.694364    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.044922   17.885421    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.456284   18.128393    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305280   -0.034499   17.995424    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252070   -0.034499   17.995424    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.444231   19.306407    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.479104   20.013358    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.141264   21.535557    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.428752   21.130184    ( 0.0000,  0.0000,  0.0000)
  21 O      4.503488   -0.071467   21.499784    ( 0.0000,  0.0000,  0.0000)
  22 O      2.053861   -0.071467   21.499784    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.411278   22.627167    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.429715   16.695903    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.936490   17.884134    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438244   18.136633    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307620    2.947463   17.994388    ( 0.0000,  0.0000,  0.0000)
  40 O      5.249729    2.947463   17.994388    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.430212   19.301657    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.465544   20.015708    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.843138   21.531307    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.405606   21.125664    ( 0.0000,  0.0000,  0.0000)
  45 O      4.509489    2.916813   21.484941    ( 0.0000,  0.0000,  0.0000)
  46 O      2.047861    2.916813   21.484941    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.376158   22.628364    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.416939   16.690268    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.921199   17.880398    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418189   18.135880    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304179    5.929406   17.995865    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253170    5.929406   17.995865    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.408522   19.304930    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.444438   20.019038    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.823092   21.545184    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.384521   21.131529    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506998    5.893596   21.504466    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050352    5.893596   21.504466    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.364786   22.631794    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.008788   25.674529    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.790107   24.820000    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.594681   25.034352    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.690166   25.751682    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:12:56  -1.76   +inf  -622.233315    3      1      
iter:   2  17:15:27  -2.33  -3.04  -622.273023    3      1      
iter:   3  17:17:56  -2.69  -3.14  -622.267351    3      1      
iter:   4  17:20:25  -2.87  -3.20  -622.256247    3      1      
iter:   5  17:22:54  -3.14  -3.34  -622.275481    3      1      
iter:   6  17:25:24  -3.41  -3.37  -622.274646    2      1      
iter:   7  17:27:52  -3.57  -3.45  -622.264488    3      1      
iter:   8  17:30:22  -3.87  -3.67  -622.250938    3      1      
iter:   9  17:32:53  -4.11  -3.62  -622.266879    3      1      
iter:  10  17:35:23  -4.42  -3.86  -622.260810    3      1      
iter:  11  17:37:53  -4.59  -4.08  -622.259003    2      1      
iter:  12  17:40:24  -4.84  -4.18  -622.260700    3      1      
iter:  13  17:42:53  -5.05  -4.31  -622.259938    2      1      
iter:  14  17:45:23  -5.29  -4.47  -622.261539    2      1      
iter:  15  17:47:52  -5.48  -4.52  -622.260535    2      1      
iter:  16  17:50:22  -5.66  -4.69  -622.260396    2      1      
iter:  17  17:52:52  -5.77  -4.76  -622.260358    2      1      
iter:  18  17:55:21  -5.95  -4.82  -622.260330    2      1      
iter:  19  17:57:48  -5.96  -4.94  -622.260257    2      1      
iter:  20  18:00:13  -5.98  -5.03  -622.260271    2      1      
iter:  21  18:02:38  -6.36  -5.25  -622.260285    2      1      
iter:  22  18:05:00  -6.42  -5.21  -622.260280    2      1      
iter:  23  18:07:24  -6.45  -5.14  -622.260288    2      1      
iter:  24  18:09:48  -6.61  -5.10  -622.260268    2      1      
iter:  25  18:12:11  -6.59  -5.13  -622.260271    2      1      
iter:  26  18:14:35  -6.77  -5.11  -622.260278    2      1      
iter:  27  18:16:59  -7.00  -5.10  -622.260281    2      1      
iter:  28  18:19:24  -7.14  -5.05  -622.260273    2      1      
iter:  29  18:21:50  -7.07  -5.08  -622.260262    2      1      
iter:  30  18:24:06  -7.33  -5.02  -622.260301    2      1      
iter:  31  18:26:20  -7.06  -5.12  -622.260285    2      1      
iter:  32  18:28:34  -7.54  -5.33  -622.260272    2      1      

Converged after 32 iterations.

Dipole moment: (-53.306527, -13.913747, 0.667139) |e|*Ang

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

Kinetic:       +666.669098
Potential:     -827.268215
External:        +0.000000
XC:            -493.733687
Entropy (-ST):   -0.269325
Local:          +32.207193
--------------------------
Free energy:   -622.394935
Extrapolated:  -622.260272

Fermi level: -5.31468

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.32109    0.22221
  0   298     -5.42934    0.16864
  0   299     -5.16796    0.04164
  0   300     -5.10459    0.02422

  1   297     -6.34775    0.44443
  1   298     -5.42320    0.33221
  1   299     -5.16690    0.08256
  1   300     -4.89522    0.00660



Forces in eV/Ang:
  0 O     0.00000   -0.00044    2.34014
  1 Ti    0.00000   -0.00046   -3.84691
  2 Ti    0.00000   -0.00035    2.84905
  3 O    -2.45270    0.00006   -0.90645
  4 O     2.45270    0.00006   -0.90645
  5 O     0.00000   -0.00726    1.65135
  6 O     0.00000   -0.00356   -1.34834
  7 Ti    0.00000   -0.01872    1.82999
  8 Ti    0.00000   -0.01146   -1.64865
  9 O    -0.95560   -0.02369    0.27046
 10 O     0.95560   -0.02369    0.27046
 11 O     0.00000   -0.05037   -0.71092
 12 O    -0.00000    0.00708   -0.00887
 13 Ti   -0.00000    0.00113   -0.00947
 14 Ti    0.00000   -0.01688    0.05355
 15 O    -0.08517   -0.00395    0.00201
 16 O     0.08517   -0.00395    0.00201
 17 O     0.00000   -0.03983   -0.00861
 18 O     0.00000   -0.07113   -0.12944
 19 Ti   -0.00000    0.05150    0.11384
 20 Ti    0.00000   -0.09243    0.08417
 21 O     0.05570    0.01530    0.02000
 22 O    -0.05570    0.01530    0.02000
 23 O     0.00000   -0.16949    0.01296
 24 O     0.00000   -0.00135    2.34050
 25 Ti    0.00000   -0.00025   -3.84945
 26 Ti    0.00000   -0.00007    2.84959
 27 O    -2.45241   -0.00028   -0.90631
 28 O     2.45241   -0.00028   -0.90631
 29 O     0.00000   -0.00851    1.65575
 30 O     0.00000   -0.00627   -1.35132
 31 Ti   -0.00000    0.02192    1.83328
 32 Ti    0.00000   -0.00877   -1.65655
 33 O    -0.95936   -0.02790    0.27319
 34 O     0.95936   -0.02790    0.27319
 35 O     0.00000   -0.05256   -0.74094
 36 O    -0.00000    0.10076   -0.06639
 37 Ti    0.00000   -0.01066   -0.00075
 38 Ti    0.00000   -0.02859    0.02775
 39 O    -0.13867    0.02575    0.01806
 40 O     0.13867    0.02575    0.01806
 41 O     0.00000   -0.02758    0.04252
 42 O     0.00000   -0.06874   -0.14161
 43 Ti    0.00000   -0.01906   -0.00426
 44 Ti   -0.00000    0.00675   -0.00438
 45 O    -0.07570    0.00842   -0.01195
 46 O     0.07570    0.00842   -0.01195
 47 O    -0.00000    0.04011    0.06551
 48 O     0.00000   -0.00141    2.33975
 49 Ti   -0.00000    0.00418   -3.84834
 50 Ti   -0.00000    0.00007    2.84950
 51 O    -2.45250   -0.00027   -0.90628
 52 O     2.45250   -0.00027   -0.90628
 53 O     0.00000   -0.00788    1.64548
 54 O     0.00000   -0.00073   -1.35030
 55 Ti    0.00000   -0.00530    1.84623
 56 Ti    0.00000   -0.00273   -1.66062
 57 O    -0.96312   -0.03352    0.27523
 58 O     0.96312   -0.03352    0.27523
 59 O     0.00000   -0.04852   -0.72732
 60 O     0.00000   -0.00315    0.06216
 61 Ti    0.00000   -0.03014    0.00465
 62 Ti   -0.00000    0.04663    0.02479
 63 O    -0.06572    0.02575   -0.00642
 64 O     0.06572    0.02575   -0.00642
 65 O     0.00000   -0.04147    0.00880
 66 O     0.00000   -0.04864   -0.16758
 67 Ti   -0.00000    0.05182    0.04373
 68 Ti   -0.00000    0.08613   -0.02175
 69 O    -0.04642    0.00785   -0.02926
 70 O     0.04642    0.00785   -0.02926
 71 O    -0.00000    0.05210   -0.03898
 72 O     0.00000   -0.00391   -0.16470
 73 N    -0.00000    0.13714    0.31882
 74 O    -0.00000    0.06387   -0.16915
 75 N     0.00000   -0.14680    0.08231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.450850   16.694304    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045030   17.885216    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.455983   18.129078    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304147   -0.034311   17.995102    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253202   -0.034311   17.995102    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.443273   19.306191    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477171   20.011741    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.140506   21.537442    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.427490   21.130994    ( 0.0000,  0.0000,  0.0000)
  21 O      4.504455   -0.071016   21.499267    ( 0.0000,  0.0000,  0.0000)
  22 O      2.052895   -0.071016   21.499267    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.407741   22.627480    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.431117   16.694881    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.936197   17.883923    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438038   18.136685    ( 0.0000,  0.0000,  0.0000)
  39 O      1.305671    2.948115   17.994479    ( 0.0000,  0.0000,  0.0000)
  40 O      5.251678    2.948115   17.994479    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.429237   19.302255    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.463752   20.014227    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.842895   21.531228    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.405986   21.125582    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508606    2.916653   21.484589    ( 0.0000,  0.0000,  0.0000)
  46 O      2.048743    2.916653   21.484589    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.375981   22.629549    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.417076   16.691567    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.920406   17.880366    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418807   18.136476    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303330    5.929995   17.995124    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254019    5.929995   17.995124    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.407154   19.305199    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442798   20.016812    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.823819   21.546293    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.385976   21.130913    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506496    5.893980   21.503617    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050853    5.893980   21.503617    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.364897   22.631874    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.008116   25.673785    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.788976   24.821246    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.598575   25.035997    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.688121   25.750292    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:34:02  -3.24   +inf  -622.278008    3      1      
iter:   2  18:36:31  -3.90  -3.47  -622.266204    3      1      
iter:   3  18:39:02  -4.26  -3.61  -622.262576    3      1      
iter:   4  18:41:30  -4.47  -3.81  -622.264494    3      1      
iter:   5  18:43:58  -4.74  -3.93  -622.259793    3      1      
iter:   6  18:46:28  -4.88  -3.93  -622.263801    3      1      
iter:   7  18:48:57  -5.06  -4.24  -622.263527    2      1      
iter:   8  18:51:26  -5.38  -4.36  -622.263286    2      1      
iter:   9  18:53:57  -5.67  -4.56  -622.263499    2      1      
iter:  10  18:56:27  -5.77  -4.65  -622.263629    2      1      
iter:  11  18:58:58  -5.95  -4.77  -622.263631    2      1      
iter:  12  19:01:29  -6.14  -4.83  -622.263617    1      1      
iter:  13  19:03:58  -6.21  -4.90  -622.263605    2      1      
iter:  14  19:06:29  -6.38  -5.03  -622.263597    2      1      
iter:  15  19:08:59  -6.70  -5.35  -622.263599    2      1      
iter:  16  19:11:28  -6.72  -5.43  -622.263606    2      1      
iter:  17  19:13:58  -6.73  -5.53  -622.263617    2      1      
iter:  18  19:16:27  -6.80  -5.62  -622.263617    2      1      
iter:  19  19:18:57  -6.97  -5.46  -622.263616    2      1      
iter:  20  19:21:27  -7.11  -5.61  -622.263614    2      1      
iter:  21  19:23:58  -7.07  -5.58  -622.263617    2      1      
iter:  22  19:26:28  -7.28  -5.48  -622.263621    2      1      
iter:  23  19:28:58  -7.37  -5.49  -622.263620    2      1      
iter:  24  19:31:28  -7.42  -5.46  -622.263622    2      1      

Converged after 24 iterations.

Dipole moment: (-53.305941, -14.052262, 0.666104) |e|*Ang

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

Kinetic:       +666.655958
Potential:     -827.264532
External:        +0.000000
XC:            -493.727498
Entropy (-ST):   -0.269145
Local:          +32.207022
--------------------------
Free energy:   -622.398195
Extrapolated:  -622.263622

Fermi level: -5.31796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.32195    0.22221
  0   298     -5.43217    0.16846
  0   299     -5.17251    0.04207
  0   300     -5.10576    0.02377

  1   297     -6.34864    0.44443
  1   298     -5.42605    0.33186
  1   299     -5.17143    0.08340
  1   300     -4.89618    0.00645



Forces in eV/Ang:
  0 O     0.00000   -0.00069    2.34023
  1 Ti    0.00000   -0.00004   -3.84703
  2 Ti    0.00000   -0.00025    2.85195
  3 O    -2.45295    0.00009   -0.90659
  4 O     2.45295    0.00009   -0.90659
  5 O     0.00000   -0.00741    1.65155
  6 O     0.00000   -0.00337   -1.35357
  7 Ti    0.00000   -0.02113    1.83928
  8 Ti    0.00000   -0.01043   -1.65540
  9 O    -0.95958   -0.02385    0.27163
 10 O     0.95958   -0.02385    0.27163
 11 O     0.00000   -0.04990   -0.72075
 12 O    -0.00000    0.00859   -0.00104
 13 Ti    0.00000   -0.00211   -0.00604
 14 Ti    0.00000   -0.01446    0.02606
 15 O    -0.04835   -0.00262    0.00007
 16 O     0.04835   -0.00262    0.00007
 17 O     0.00000   -0.02838    0.00379
 18 O     0.00000   -0.03258   -0.05332
 19 Ti   -0.00000    0.03252    0.05969
 20 Ti    0.00000   -0.05736    0.05062
 21 O     0.03384    0.01045    0.02637
 22 O    -0.03384    0.01045    0.02637
 23 O     0.00000   -0.08458    0.00624
 24 O     0.00000   -0.00126    2.34040
 25 Ti   -0.00000    0.00057   -3.84850
 26 Ti    0.00000   -0.00008    2.85260
 27 O    -2.45278   -0.00034   -0.90650
 28 O     2.45278   -0.00034   -0.90650
 29 O     0.00000   -0.00839    1.65345
 30 O     0.00000   -0.00661   -1.35641
 31 Ti   -0.00000    0.02181    1.84068
 32 Ti    0.00000   -0.00757   -1.65990
 33 O    -0.96179   -0.02887    0.27348
 34 O     0.96179   -0.02887    0.27348
 35 O     0.00000   -0.05363   -0.75194
 36 O    -0.00000    0.06187   -0.03680
 37 Ti    0.00000   -0.00351   -0.00202
 38 Ti    0.00000   -0.00947    0.00840
 39 O    -0.07935    0.00964    0.01070
 40 O     0.07935    0.00964    0.01070
 41 O     0.00000   -0.02336    0.01906
 42 O     0.00000   -0.05652   -0.06184
 43 Ti    0.00000   -0.00946    0.00063
 44 Ti   -0.00000    0.00812    0.00259
 45 O    -0.04092   -0.00096   -0.00386
 46 O     0.04092   -0.00096   -0.00386
 47 O    -0.00000    0.02087    0.03662
 48 O     0.00000   -0.00122    2.33995
 49 Ti   -0.00000    0.00292   -3.84772
 50 Ti    0.00000   -0.00004    2.85256
 51 O    -2.45284   -0.00023   -0.90645
 52 O     2.45284   -0.00023   -0.90645
 53 O     0.00000   -0.00761    1.64724
 54 O     0.00000   -0.00052   -1.35595
 55 Ti    0.00000   -0.00300    1.85566
 56 Ti    0.00000   -0.00493   -1.66145
 57 O    -0.96594   -0.03105    0.27457
 58 O     0.96594   -0.03105    0.27457
 59 O     0.00000   -0.04680   -0.74418
 60 O     0.00000   -0.00062    0.04330
 61 Ti    0.00000   -0.02136    0.00487
 62 Ti   -0.00000    0.02348    0.00842
 63 O    -0.03535    0.01493   -0.00389
 64 O     0.03535    0.01493   -0.00389
 65 O     0.00000   -0.01955    0.01130
 66 O     0.00000   -0.02518   -0.08458
 67 Ti   -0.00000    0.03207    0.01886
 68 Ti   -0.00000    0.04657   -0.01588
 69 O    -0.02345    0.00865   -0.01660
 70 O     0.02345    0.00865   -0.01660
 71 O    -0.00000    0.03429   -0.02619
 72 O     0.00000   -0.09418   -0.04919
 73 N    -0.00000    0.22941    0.18321
 74 O     0.00000   -0.16102   -0.04775
 75 N    -0.00000    0.02913   -0.04591

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.450875   16.694225    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045180   17.885053    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.455528   18.129882    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302534   -0.034627   17.995301    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254815   -0.034627   17.995301    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.442361   19.306385    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.476083   20.009633    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.140073   21.539276    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.425441   21.132774    ( 0.0000,  0.0000,  0.0000)
  21 O      4.505505   -0.071017   21.500354    ( 0.0000,  0.0000,  0.0000)
  22 O      2.051844   -0.071017   21.500354    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.404829   22.627852    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.432990   16.693718    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.935956   17.883931    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437539   18.137086    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303056    2.948260   17.994930    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254293    2.948260   17.994930    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.428639   19.302973    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.462460   20.011812    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.842078   21.531112    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.405856   21.125503    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507185    2.916577   21.484474    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050165    2.916577   21.484474    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.376729   22.630680    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.416875   16.692761    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.919759   17.880485    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419561   18.136570    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302116    5.930284   17.995301    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255234    5.930284   17.995301    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.406571   19.305527    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442082   20.013796    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.824241   21.546753    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.387151   21.130518    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505665    5.893891   21.503367    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051684    5.893891   21.503367    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.365935   22.630878    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.005252   25.671208    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.795561   24.825523    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.595960   25.033585    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.689734   25.752480    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:13:11  -3.08   +inf  -622.275778    3      1      
iter:   2  20:15:42  -3.70  -3.62  -622.269710    3      1      
iter:   3  20:18:13  -4.04  -3.70  -622.268502    2      1      
iter:   4  20:20:43  -4.26  -3.79  -622.268469    2      1      
iter:   5  20:23:13  -4.48  -3.92  -622.267148    3      1      
iter:   6  20:25:42  -4.63  -4.11  -622.269144    3      1      
iter:   7  20:28:12  -4.99  -4.22  -622.267952    2      1      
iter:   8  20:30:41  -5.32  -4.40  -622.268009    2      1      
iter:   9  20:33:11  -5.66  -4.56  -622.268115    2      1      
iter:  10  20:35:42  -5.91  -4.63  -622.268197    2      1      
iter:  11  20:38:13  -6.10  -4.77  -622.268197    2      1      
iter:  12  20:40:43  -6.27  -4.88  -622.268165    2      1      
iter:  13  20:43:14  -6.48  -4.97  -622.268172    2      1      
iter:  14  20:45:45  -6.82  -5.02  -622.268187    2      1      
iter:  15  20:48:15  -7.18  -5.44  -622.268185    2      1      
iter:  16  20:50:46  -7.27  -5.47  -622.268182    2      1      
iter:  17  20:53:15  -7.35  -5.59  -622.268181    2      1      
iter:  18  20:55:46  -7.62  -5.78  -622.268180    1      1      

Converged after 18 iterations.

Dipole moment: (-53.304769, -14.012044, 0.664804) |e|*Ang

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

Kinetic:       +666.787559
Potential:     -827.369489
External:        +0.000000
XC:            -493.757435
Entropy (-ST):   -0.268575
Local:          +32.205473
--------------------------
Free energy:   -622.402468
Extrapolated:  -622.268180

Fermi level: -5.32215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.32308    0.22221
  0   298     -5.43619    0.16839
  0   299     -5.17781    0.04245
  0   300     -5.10721    0.02320

  1   297     -6.34979    0.44443
  1   298     -5.43006    0.33170
  1   299     -5.17672    0.08415
  1   300     -4.89738    0.00626



Forces in eV/Ang:
  0 O     0.00000   -0.00095    2.34038
  1 Ti   -0.00000    0.00019   -3.84705
  2 Ti    0.00000   -0.00018    2.85518
  3 O    -2.45332    0.00012   -0.90698
  4 O     2.45332    0.00012   -0.90698
  5 O     0.00000   -0.00768    1.65142
  6 O     0.00000   -0.00360   -1.35955
  7 Ti    0.00000   -0.02207    1.84828
  8 Ti    0.00000   -0.00902   -1.66351
  9 O    -0.96356   -0.02419    0.27272
 10 O     0.96356   -0.02419    0.27272
 11 O     0.00000   -0.05069   -0.73255
 12 O    -0.00000    0.01533    0.01104
 13 Ti    0.00000   -0.00529   -0.00085
 14 Ti    0.00000   -0.01173   -0.00702
 15 O     0.00328    0.00377   -0.00899
 16 O    -0.00328    0.00377   -0.00899
 17 O     0.00000   -0.01957    0.01911
 18 O     0.00000   -0.00574    0.03763
 19 Ti   -0.00000    0.02408   -0.00364
 20 Ti    0.00000   -0.01139    0.00697
 21 O     0.00704    0.01019    0.01837
 22 O    -0.00704    0.01019    0.01837
 23 O     0.00000   -0.01773   -0.00188
 24 O     0.00000   -0.00122    2.34029
 25 Ti   -0.00000    0.00162   -3.84748
 26 Ti    0.00000   -0.00003    2.85598
 27 O    -2.45327   -0.00042   -0.90694
 28 O     2.45327   -0.00042   -0.90694
 29 O     0.00000   -0.00821    1.65014
 30 O     0.00000   -0.00678   -1.36252
 31 Ti   -0.00000    0.02262    1.84987
 32 Ti    0.00000   -0.00563   -1.66313
 33 O    -0.96480   -0.03020    0.27393
 34 O     0.96480   -0.03020    0.27393
 35 O     0.00000   -0.05442   -0.76610
 36 O    -0.00000    0.01227    0.00108
 37 Ti   -0.00000    0.00366   -0.00342
 38 Ti   -0.00000    0.01648   -0.02184
 39 O    -0.00216   -0.00289   -0.00182
 40 O     0.00216   -0.00289   -0.00182
 41 O     0.00000   -0.02544   -0.01113
 42 O     0.00000   -0.04250    0.04866
 43 Ti   -0.00000    0.00998    0.00337
 44 Ti   -0.00000    0.01293    0.00884
 45 O     0.00783   -0.01666    0.00575
 46 O    -0.00783   -0.01666    0.00575
 47 O     0.00000   -0.00436    0.00174
 48 O     0.00000   -0.00098    2.34018
 49 Ti   -0.00000    0.00160   -3.84688
 50 Ti    0.00000   -0.00018    2.85598
 51 O    -2.45331   -0.00016   -0.90689
 52 O     2.45331   -0.00016   -0.90689
 53 O     0.00000   -0.00729    1.64853
 54 O     0.00000   -0.00007   -1.36222
 55 Ti    0.00000   -0.00307    1.86586
 56 Ti    0.00000   -0.00800   -1.66360
 57 O    -0.96863   -0.02827    0.27340
 58 O     0.96863   -0.02827    0.27340
 59 O     0.00000   -0.04537   -0.76072
 60 O    -0.00000    0.00753    0.02724
 61 Ti    0.00000   -0.01354    0.00675
 62 Ti    0.00000   -0.00756   -0.00853
 63 O     0.00851    0.00645   -0.00977
 64 O    -0.00851    0.00645   -0.00977
 65 O     0.00000   -0.00422    0.01809
 66 O     0.00000   -0.01143    0.02271
 67 Ti   -0.00000    0.01602   -0.00836
 68 Ti   -0.00000    0.00316   -0.00960
 69 O     0.00918    0.01849   -0.01132
 70 O    -0.00918    0.01849   -0.01132
 71 O     0.00000    0.00046    0.00273
 72 O     0.00000   -0.01548   -0.11075
 73 N    -0.00000    0.12768    0.21160
 74 O     0.00000   -0.10366   -0.07679
 75 N    -0.00000    0.00367    0.01718

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.450341   16.694200    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045336   17.885120    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.454880   18.130612    ( 0.0000,  0.0000,  0.0000)
  15 O      1.300595   -0.036048   17.996675    ( 0.0000,  0.0000,  0.0000)
  16 O      5.256755   -0.036048   17.996675    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.441971   19.307597    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477699   20.007351    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.140371   21.540040    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.422396   21.136238    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506200   -0.072122   21.505029    ( 0.0000,  0.0000,  0.0000)
  22 O      2.051149   -0.072122   21.505029    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.404614   22.628091    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.435142   16.692828    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.935984   17.884549    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436571   18.138110    ( 0.0000,  0.0000,  0.0000)
  39 O      1.300113    2.947063   17.996043    ( 0.0000,  0.0000,  0.0000)
  40 O      5.257236    2.947063   17.996043    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.429260   19.303556    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.463173   20.008428    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.840322   21.530942    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.404494   21.125480    ( 0.0000,  0.0000,  0.0000)
  45 O      4.505169    2.916701   21.485078    ( 0.0000,  0.0000,  0.0000)
  46 O      2.052181    2.916701   21.485078    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.379591   22.631056    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.415959   16.693171    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.919803   17.881013    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420234   18.135316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.300686    5.929698   17.997723    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256663    5.929698   17.997723    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.408292   19.305904    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.444154   20.010419    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.823860   21.545231    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.387058   21.130939    ( 0.0000,  0.0000,  0.0000)
  69 O      4.504456    5.892757   21.504697    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052893    5.892757   21.504697    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.368774   22.627676    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.001437   25.661097    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.816182   24.840022    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.582032   25.017924    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.696275   25.767225    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:13:25  -2.11   +inf  -622.284099    3      1      
iter:   2  21:15:56  -2.65  -3.34  -622.277340    3      1      
iter:   3  21:18:27  -2.93  -3.43  -622.272106    3      1      
iter:   4  21:20:57  -3.21  -3.55  -622.279697    3      1      
iter:   5  21:23:25  -3.52  -3.63  -622.284360    3      1      
iter:   6  21:25:54  -3.66  -3.56  -622.270862    3      1      
iter:   7  21:28:24  -4.00  -3.86  -622.271005    2      1      
iter:   8  21:30:53  -4.31  -3.85  -622.271261    2      1      
iter:   9  21:33:22  -4.32  -3.95  -622.274661    3      1      
iter:  10  21:35:52  -4.65  -4.02  -622.274208    3      1      
iter:  11  21:38:22  -4.92  -4.27  -622.274303    2      1      
iter:  12  21:40:52  -5.40  -4.27  -622.274567    2      1      
iter:  13  21:43:23  -5.48  -4.47  -622.274789    2      1      
iter:  14  21:45:53  -5.99  -4.86  -622.274708    2      1      
iter:  15  21:48:23  -6.23  -4.95  -622.274656    2      1      
iter:  16  21:50:52  -6.21  -5.05  -622.274667    2      1      
iter:  17  21:53:22  -6.54  -5.15  -622.274641    2      1      
iter:  18  21:55:51  -6.80  -5.30  -622.274646    2      1      
iter:  19  21:58:21  -6.91  -5.35  -622.274647    2      1      
iter:  20  22:00:52  -7.09  -5.44  -622.274613    2      1      
iter:  21  22:03:17  -7.31  -5.43  -622.274618    2      1      
iter:  22  22:05:42  -7.39  -5.51  -622.274627    2      1      
iter:  23  22:08:06  -7.57  -5.67  -622.274632    1      1      

Converged after 23 iterations.

Dipole moment: (-53.302768, -13.593715, 0.656741) |e|*Ang

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

Kinetic:       +666.899707
Potential:     -827.446862
External:        +0.000000
XC:            -493.795045
Entropy (-ST):   -0.266412
Local:          +32.200774
--------------------------
Free energy:   -622.407838
Extrapolated:  -622.274632

Fermi level: -5.33353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.33045    0.22221
  0   298     -5.44856    0.16879
  0   299     -5.18931    0.04249
  0   300     -5.11524    0.02251

  1   297     -6.35716    0.44443
  1   298     -5.44238    0.33248
  1   299     -5.18824    0.08424
  1   300     -4.90485    0.00603



Forces in eV/Ang:
  0 O     0.00000   -0.00108    2.34060
  1 Ti    0.00000   -0.00008   -3.84693
  2 Ti    0.00000   -0.00013    2.85796
  3 O    -2.45408    0.00016   -0.90728
  4 O     2.45408    0.00016   -0.90728
  5 O     0.00000   -0.00799    1.65135
  6 O     0.00000   -0.00466   -1.36514
  7 Ti    0.00000   -0.01842    1.85385
  8 Ti    0.00000   -0.00720   -1.66864
  9 O    -0.96561   -0.02458    0.27354
 10 O     0.96561   -0.02458    0.27354
 11 O     0.00000   -0.05403   -0.74401
 12 O    -0.00000    0.03289    0.02694
 13 Ti    0.00000   -0.00720    0.00917
 14 Ti    0.00000   -0.01006   -0.03795
 15 O     0.06562    0.02295   -0.03137
 16 O    -0.06562    0.02295   -0.03137
 17 O     0.00000   -0.02336    0.03201
 18 O     0.00000   -0.01674    0.12886
 19 Ti   -0.00000    0.02820   -0.06698
 20 Ti   -0.00000    0.04361   -0.04861
 21 O    -0.02048    0.02617   -0.02801
 22 O     0.02048    0.02617   -0.02801
 23 O    -0.00000    0.01361   -0.00019
 24 O     0.00000   -0.00131    2.34024
 25 Ti   -0.00000    0.00268   -3.84668
 26 Ti   -0.00000    0.00006    2.85908
 27 O    -2.45409   -0.00056   -0.90724
 28 O     2.45409   -0.00056   -0.90724
 29 O     0.00000   -0.00806    1.64705
 30 O     0.00000   -0.00651   -1.36866
 31 Ti   -0.00000    0.02539    1.86049
 32 Ti    0.00000   -0.00351   -1.66319
 33 O    -0.96795   -0.03162    0.27469
 34 O     0.96795   -0.03162    0.27469
 35 O     0.00000   -0.05408   -0.78141
 36 O     0.00000   -0.03547    0.03866
 37 Ti   -0.00000    0.00963   -0.00420
 38 Ti   -0.00000    0.05021   -0.06127
 39 O     0.08543   -0.00155   -0.02153
 40 O    -0.08543   -0.00155   -0.02153
 41 O     0.00000   -0.04511   -0.04613
 42 O     0.00000   -0.04378    0.16441
 43 Ti   -0.00000    0.05086    0.01236
 44 Ti   -0.00000    0.02850    0.02684
 45 O     0.06677   -0.04359    0.01498
 46 O    -0.06677   -0.04359    0.01498
 47 O     0.00000   -0.03403   -0.03674
 48 O     0.00000   -0.00074    2.34034
 49 Ti   -0.00000    0.00080   -3.84582
 50 Ti    0.00000   -0.00034    2.85886
 51 O    -2.45417   -0.00006   -0.90724
 52 O     2.45417   -0.00006   -0.90724
 53 O     0.00000   -0.00703    1.64822
 54 O    -0.00000    0.00067   -1.36764
 55 Ti    0.00000   -0.00955    1.87398
 56 Ti    0.00000   -0.01162   -1.66461
 57 O    -0.96945   -0.02604    0.27135
 58 O     0.96945   -0.02604    0.27135
 59 O     0.00000   -0.04516   -0.76889
 60 O    -0.00000    0.02605    0.02425
 61 Ti    0.00000   -0.01455    0.01449
 62 Ti    0.00000   -0.04128   -0.01514
 63 O     0.06094    0.00895   -0.03158
 64 O    -0.06094    0.00895   -0.03158
 65 O     0.00000   -0.01213    0.02734
 66 O     0.00000   -0.03282    0.12266
 67 Ti   -0.00000    0.01104   -0.02258
 68 Ti    0.00000   -0.03532   -0.00032
 69 O     0.04850    0.04457   -0.02954
 70 O    -0.04850    0.04457   -0.02954
 71 O     0.00000   -0.05999    0.05473
 72 O     0.00000   -0.07612   -0.01634
 73 N    -0.00000    0.16413    0.12853
 74 O     0.00000   -0.25123    0.12178
 75 N    -0.00000    0.17531   -0.17401

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.450088   16.694478    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045499   17.885407    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.454260   18.130762    ( 0.0000,  0.0000,  0.0000)
  15 O      1.299823   -0.037221   17.997757    ( 0.0000,  0.0000,  0.0000)
  16 O      5.257526   -0.037221   17.997757    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.441623   19.309146    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.479526   20.006792    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.140570   21.539475    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.420322   21.138852    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506302   -0.073038   21.509245    ( 0.0000,  0.0000,  0.0000)
  22 O      2.051047   -0.073038   21.509245    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.405373   22.628269    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.436401   16.692702    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.936178   17.885234    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436186   18.138475    ( 0.0000,  0.0000,  0.0000)
  39 O      1.298828    2.945744   17.996849    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258521    2.945744   17.996849    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.429695   19.303442    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.464154   20.007164    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.839284   21.530939    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.403298   21.125798    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504214    2.916382   21.485947    ( 0.0000,  0.0000,  0.0000)
  46 O      2.053135    2.916382   21.485947    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.382171   22.630601    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.415319   16.693402    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.919950   17.881743    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420254   18.133798    ( 0.0000,  0.0000,  0.0000)
  63 O      1.300248    5.929061   17.999993    ( 0.0000,  0.0000,  0.0000)
  64 O      5.257101    5.929061   17.999993    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.410183   19.306442    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.446247   20.008976    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.823380   21.543188    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.386121   21.131649    ( 0.0000,  0.0000,  0.0000)
  69 O      4.503950    5.892020   21.505868    ( 0.0000,  0.0000,  0.0000)
  70 O      2.053399    5.892020   21.505868    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.370707   22.625197    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.997775   25.650543    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.837825   24.855725    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.565408   25.003098    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.705025   25.781098    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:40:15  -2.09   +inf  -622.260979    3      1      
iter:   2  22:42:46  -2.63  -3.54  -622.275068    3      1      
iter:   3  22:45:15  -2.96  -3.63  -622.276518    2      1      
iter:   4  22:47:45  -3.23  -3.65  -622.277267    2      1      
iter:   5  22:50:12  -3.43  -3.71  -622.277803    2      1      
iter:   6  22:52:42  -3.68  -3.96  -622.276769    2      1      
iter:   7  22:55:10  -4.02  -4.13  -622.276971    2      1      
iter:   8  22:57:40  -4.26  -4.19  -622.277067    2      1      
iter:   9  23:00:11  -4.57  -4.42  -622.277193    2      1      
iter:  10  23:02:40  -4.81  -4.49  -622.277245    2      1      
iter:  11  23:05:10  -4.99  -4.51  -622.277277    2      1      
iter:  12  23:07:40  -5.35  -4.54  -622.277307    2      1      
iter:  13  23:10:09  -5.51  -4.69  -622.277395    2      1      
iter:  14  23:12:38  -5.75  -4.87  -622.277450    2      1      
iter:  15  23:15:07  -6.01  -5.01  -622.277469    2      1      
iter:  16  23:17:32  -6.21  -5.04  -622.277469    2      1      
iter:  17  23:19:55  -6.37  -5.12  -622.277452    2      1      
iter:  18  23:22:18  -6.56  -5.23  -622.277461    2      1      
iter:  19  23:24:33  -6.75  -5.70  -622.277461    2      1      
iter:  20  23:26:47  -6.97  -5.70  -622.277461    2      1      
iter:  21  23:29:01  -6.96  -5.71  -622.277463    2      1      
iter:  22  23:31:14  -7.20  -5.58  -622.277461    2      1      
iter:  23  23:33:28  -7.37  -5.83  -622.277461    2      1      
iter:  24  23:35:42  -7.30  -5.85  -622.277460    2      1      
iter:  25  23:37:55  -7.52  -5.84  -622.277460    2      1      

Converged after 25 iterations.

Dipole moment: (-53.301634, -13.248562, 0.653638) |e|*Ang

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

Kinetic:       +667.177198
Potential:     -827.644515
External:        +0.000000
XC:            -493.873207
Entropy (-ST):   -0.265268
Local:          +32.195698
--------------------------
Free energy:   -622.410094
Extrapolated:  -622.277460

Fermi level: -5.33675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.33331    0.22221
  0   298     -5.45252    0.16909
  0   299     -5.19199    0.04230
  0   300     -5.11818    0.02245

  1   297     -6.36001    0.44443
  1   298     -5.44630    0.33307
  1   299     -5.19094    0.08389
  1   300     -4.90749    0.00599



Forces in eV/Ang:
  0 O     0.00000   -0.00113    2.34078
  1 Ti    0.00000   -0.00028   -3.84730
  2 Ti    0.00000   -0.00011    2.85801
  3 O    -2.45418    0.00016   -0.90726
  4 O     2.45418    0.00016   -0.90726
  5 O     0.00000   -0.00816    1.65193
  6 O     0.00000   -0.00549   -1.36558
  7 Ti    0.00000   -0.01363    1.85259
  8 Ti    0.00000   -0.00618   -1.66760
  9 O    -0.96549   -0.02505    0.27406
 10 O     0.96549   -0.02505    0.27406
 11 O     0.00000   -0.05691   -0.74816
 12 O    -0.00000    0.04192    0.03142
 13 Ti    0.00000   -0.00354    0.01786
 14 Ti    0.00000   -0.00543   -0.04240
 15 O     0.09242    0.03775   -0.04748
 16 O    -0.09242    0.03775   -0.04748
 17 O     0.00000   -0.02839    0.02706
 18 O     0.00000   -0.03178    0.15458
 19 Ti   -0.00000    0.02999   -0.08359
 20 Ti   -0.00000    0.07087   -0.07925
 21 O    -0.03422    0.03745   -0.07357
 22 O     0.03422    0.03745   -0.07357
 23 O    -0.00000    0.02065    0.00133
 24 O     0.00000   -0.00137    2.34031
 25 Ti   -0.00000    0.00314   -3.84683
 26 Ti   -0.00000    0.00012    2.85930
 27 O    -2.45420   -0.00062   -0.90722
 28 O     2.45420   -0.00062   -0.90722
 29 O     0.00000   -0.00791    1.64626
 30 O     0.00000   -0.00597   -1.36936
 31 Ti   -0.00000    0.02585    1.86339
 32 Ti    0.00000   -0.00271   -1.66117
 33 O    -0.96896   -0.03199    0.27525
 34 O     0.96896   -0.03199    0.27525
 35 O     0.00000   -0.05272   -0.78442
 36 O     0.00000   -0.05786    0.05217
 37 Ti   -0.00000    0.00813   -0.00218
 38 Ti   -0.00000    0.05657   -0.07213
 39 O     0.12544    0.01021   -0.03418
 40 O    -0.12544    0.01021   -0.03418
 41 O     0.00000   -0.05723   -0.04911
 42 O     0.00000   -0.04978    0.19548
 43 Ti   -0.00000    0.07084    0.02251
 44 Ti   -0.00000    0.03385    0.03239
 45 O     0.09091   -0.05173    0.02041
 46 O    -0.09091   -0.05173    0.02041
 47 O     0.00000   -0.04962   -0.04772
 48 O     0.00000   -0.00063    2.34048
 49 Ti   -0.00000    0.00053   -3.84575
 50 Ti    0.00000   -0.00043    2.85891
 51 O    -2.45431    0.00001   -0.90725
 52 O     2.45431    0.00001   -0.90725
 53 O     0.00000   -0.00695    1.64840
 54 O    -0.00000    0.00089   -1.36774
 55 Ti    0.00000   -0.01477    1.87305
 56 Ti    0.00000   -0.01329   -1.66322
 57 O    -0.96852   -0.02499    0.27043
 58 O     0.96852   -0.02499    0.27043
 59 O     0.00000   -0.04649   -0.76623
 60 O    -0.00000    0.03662    0.02216
 61 Ti    0.00000   -0.01557    0.01990
 62 Ti    0.00000   -0.04911   -0.00467
 63 O     0.08157    0.01608   -0.04900
 64 O    -0.08157    0.01608   -0.04900
 65 O     0.00000   -0.02817    0.02915
 66 O     0.00000   -0.04737    0.14255
 67 Ti   -0.00000    0.02393   -0.01835
 68 Ti    0.00000   -0.03711    0.00833
 69 O     0.05938    0.05510   -0.04746
 70 O    -0.05938    0.05510   -0.04746
 71 O     0.00000   -0.10384    0.08303
 72 O     0.00000   -0.07585    0.02769
 73 N    -0.00000    0.16686    0.04931
 74 O     0.00000   -0.16005    0.14444
 75 N    -0.00000    0.12432   -0.16592

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.450189   16.694963    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045650   17.885847    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453642   18.130693    ( 0.0000,  0.0000,  0.0000)
  15 O      1.299739   -0.037994   17.998366    ( 0.0000,  0.0000,  0.0000)
  16 O      5.257610   -0.037994   17.998366    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.441002   19.310739    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.480835   20.007213    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.140486   21.538464    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.418846   21.140751    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506165   -0.073566   21.512475    ( 0.0000,  0.0000,  0.0000)
  22 O      2.051184   -0.073566   21.512475    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.406001   22.628478    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.437230   16.692904    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.936381   17.885891    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436178   18.138333    ( 0.0000,  0.0000,  0.0000)
  39 O      1.298477    2.944683   17.997333    ( 0.0000,  0.0000,  0.0000)
  40 O      5.258872    2.944683   17.997333    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.429607   19.303064    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.464622   20.007183    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.838853   21.531154    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.402417   21.126347    ( 0.0000,  0.0000,  0.0000)
  45 O      4.503941    2.915696   21.486923    ( 0.0000,  0.0000,  0.0000)
  46 O      2.053409    2.915696   21.486923    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.384260   22.629886    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.415014   16.693847    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.919930   17.882617    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419978   18.132445    ( 0.0000,  0.0000,  0.0000)
  63 O      1.300396    5.928650   18.001705    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256953    5.928650   18.001705    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.411611   19.307163    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.447749   20.008368    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.823242   21.541232    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.385114   21.132417    ( 0.0000,  0.0000,  0.0000)
  69 O      4.503851    5.891753   21.506500    ( 0.0000,  0.0000,  0.0000)
  70 O      2.053499    5.891753   21.506500    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.371627   22.623513    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.993798   25.640696    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.859731   24.870911    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.549130   24.989958    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.713738   25.793367    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:43:24  -2.13   +inf  -622.273452    3      1      
iter:   2  23:45:54  -2.68  -3.66  -622.274466    3      1      
iter:   3  23:48:25  -2.99  -3.71  -622.275179    2      1      
iter:   4  23:50:55  -3.23  -3.78  -622.276336    2      1      
iter:   5  23:53:24  -3.48  -3.87  -622.274461    2      1      
iter:   6  23:55:53  -3.79  -4.18  -622.277755    3      1      
iter:   7  23:58:22  -4.05  -4.13  -622.276301    2      1      
iter:   8  00:00:52  -4.32  -4.49  -622.276351    2      1      
iter:   9  00:03:22  -4.60  -4.50  -622.276390    2      1      
iter:  10  00:05:52  -4.78  -4.51  -622.276459    2      1      
iter:  11  00:08:22  -5.01  -4.40  -622.276340    2      1      
iter:  12  00:10:53  -5.17  -4.58  -622.276359    2      1      
iter:  13  00:13:23  -5.45  -4.62  -622.276408    2      1      
iter:  14  00:15:52  -5.63  -4.63  -622.276409    2      1      
iter:  15  00:18:22  -5.84  -4.66  -622.276432    2      1      
iter:  16  00:20:51  -5.81  -4.69  -622.276421    2      1      
iter:  17  00:23:21  -5.99  -4.74  -622.276462    2      1      
iter:  18  00:25:49  -6.15  -4.74  -622.276505    2      1      
iter:  19  00:28:16  -6.47  -4.75  -622.276504    2      1      
iter:  20  00:30:30  -6.65  -4.80  -622.276517    2      1      
iter:  21  00:32:44  -6.52  -4.89  -622.276545    2      1      
iter:  22  00:34:57  -6.77  -5.02  -622.276563    2      1      
iter:  23  00:37:11  -7.08  -5.09  -622.276562    2      1      
iter:  24  00:39:25  -7.23  -5.11  -622.276536    2      1      
iter:  25  00:41:39  -7.20  -5.29  -622.276511    2      1      
iter:  26  00:43:53  -7.66  -5.44  -622.276519    2      1      

Converged after 26 iterations.

Dipole moment: (-53.301293, -13.039991, 0.645198) |e|*Ang

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

Kinetic:       +667.110843
Potential:     -827.570061
External:        +0.000000
XC:            -493.879959
Entropy (-ST):   -0.263885
Local:          +32.194601
--------------------------
Free energy:   -622.408462
Extrapolated:  -622.276519

Fermi level: -5.34458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.34112    0.22221
  0   298     -5.46115    0.16941
  0   299     -5.19927    0.04211
  0   300     -5.12611    0.02247

  1   297     -6.36781    0.44443
  1   298     -5.45496    0.33376
  1   299     -5.19823    0.08353
  1   300     -4.91509    0.00598



Forces in eV/Ang:
  0 O     0.00000   -0.00116    2.34109
  1 Ti    0.00000   -0.00035   -3.84798
  2 Ti    0.00000   -0.00009    2.85718
  3 O    -2.45438    0.00013   -0.90715
  4 O     2.45438    0.00013   -0.90715
  5 O     0.00000   -0.00823    1.65267
  6 O     0.00000   -0.00598   -1.36462
  7 Ti    0.00000   -0.00915    1.84996
  8 Ti    0.00000   -0.00541   -1.66251
  9 O    -0.96480   -0.02547    0.27442
 10 O     0.96480   -0.02547    0.27442
 11 O     0.00000   -0.05888   -0.74995
 12 O    -0.00000    0.04291    0.02903
 13 Ti   -0.00000    0.00287    0.02502
 14 Ti   -0.00000    0.00201   -0.03115
 15 O     0.09616    0.04589   -0.05620
 16 O    -0.09616    0.04589   -0.05620
 17 O     0.00000   -0.03171    0.01256
 18 O     0.00000   -0.04524    0.14429
 19 Ti   -0.00000    0.02949   -0.07302
 20 Ti   -0.00000    0.08511   -0.09166
 21 O    -0.03755    0.03805   -0.09610
 22 O     0.03755    0.03805   -0.09610
 23 O    -0.00000    0.02024   -0.00147
 24 O     0.00000   -0.00139    2.34056
 25 Ti   -0.00000    0.00337   -3.84733
 26 Ti   -0.00000    0.00014    2.85853
 27 O    -2.45442   -0.00063   -0.90709
 28 O     2.45442   -0.00063   -0.90709
 29 O     0.00000   -0.00777    1.64632
 30 O     0.00000   -0.00539   -1.36844
 31 Ti   -0.00000    0.02442    1.86345
 32 Ti    0.00000   -0.00294   -1.65722
 33 O    -0.96891   -0.03180    0.27559
 34 O     0.96891   -0.03180    0.27559
 35 O     0.00000   -0.05106   -0.78184
 36 O     0.00000   -0.06843    0.05391
 37 Ti   -0.00000    0.00350    0.00140
 38 Ti   -0.00000    0.04738   -0.06242
 39 O     0.13601    0.02124   -0.04106
 40 O    -0.13601    0.02124   -0.04106
 41 O     0.00000   -0.06101   -0.03733
 42 O     0.00000   -0.05441    0.18092
 43 Ti   -0.00000    0.07853    0.03434
 44 Ti   -0.00000    0.03033    0.03227
 45 O     0.09363   -0.04706    0.02413
 46 O    -0.09363   -0.04706    0.02413
 47 O     0.00000   -0.06171   -0.04670
 48 O     0.00000   -0.00057    2.34076
 49 Ti   -0.00000    0.00037   -3.84621
 50 Ti    0.00000   -0.00047    2.85799
 51 O    -2.45453    0.00005   -0.90715
 52 O     2.45453    0.00005   -0.90715
 53 O     0.00000   -0.00694    1.64906
 54 O    -0.00000    0.00074   -1.36644
 55 Ti    0.00000   -0.01780    1.86920
 56 Ti    0.00000   -0.01382   -1.65912
 57 O    -0.96699   -0.02434    0.27005
 58 O     0.96699   -0.02434    0.27005
 59 O     0.00000   -0.04847   -0.76119
 60 O    -0.00000    0.03998    0.01632
 61 Ti    0.00000   -0.01347    0.02270
 62 Ti    0.00000   -0.04385    0.01186
 63 O     0.08278    0.01991   -0.05896
 64 O    -0.08278    0.01991   -0.05896
 65 O     0.00000   -0.03949    0.02454
 66 O     0.00000   -0.05391    0.13122
 67 Ti   -0.00000    0.03564   -0.00496
 68 Ti    0.00000   -0.02365    0.01744
 69 O     0.05497    0.05434   -0.05982
 70 O    -0.05497    0.05434   -0.05982
 71 O     0.00000   -0.12234    0.08868
 72 O    -0.00000    0.11854   -0.04276
 73 N     0.00000   -0.04793    0.06127
 74 O     0.00000   -0.02603    0.10424
 75 N     0.00000   -0.02646   -0.16339

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.451163   16.695848    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045731   17.886589    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453164   18.130242    ( 0.0000,  0.0000,  0.0000)
  15 O      1.301219   -0.037605   17.997619    ( 0.0000,  0.0000,  0.0000)
  16 O      5.256130   -0.037605   17.997619    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.439691   19.312028    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.480438   20.009878    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.139652   21.536869    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.419103   21.140558    ( 0.0000,  0.0000,  0.0000)
  21 O      4.505603   -0.073101   21.512808    ( 0.0000,  0.0000,  0.0000)
  22 O      2.051746   -0.073101   21.512808    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.405934   22.628628    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.436866   16.693811    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.936510   17.886327    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437028   18.137059    ( 0.0000,  0.0000,  0.0000)
  39 O      1.300324    2.944508   17.996901    ( 0.0000,  0.0000,  0.0000)
  40 O      5.257025    2.944508   17.996901    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.428097   19.302225    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.463392   20.010293    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.839973   21.531973    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.402478   21.127346    ( 0.0000,  0.0000,  0.0000)
  45 O      4.505311    2.914267   21.487979    ( 0.0000,  0.0000,  0.0000)
  46 O      2.052039    2.914267   21.487979    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.384450   22.628807    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.415600   16.694820    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.919438   17.883666    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419104   18.131897    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301863    5.928895   18.001567    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255487    5.928895   18.001567    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.411501   19.308205    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.447383   20.009910    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.824025   21.540064    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.384351   21.133136    ( 0.0000,  0.0000,  0.0000)
  69 O      4.504698    5.892708   21.505572    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052652    5.892708   21.505572    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.369954   22.624034    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.993747   25.632176    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.873188   24.883637    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.538035   24.983129    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.718722   25.798483    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:57:22  -2.46   +inf  -622.255476    4      1      
iter:   2  00:59:52  -2.75  -2.83  -622.326115    4      1      
iter:   3  01:02:22  -3.32  -3.20  -622.306516    3      1      
iter:   4  01:04:50  -3.43  -3.31  -622.268003    4      1      
iter:   5  01:07:18  -3.83  -3.58  -622.285707    3      1      
iter:   6  01:09:46  -3.95  -3.64  -622.294952    3      1      
iter:   7  01:12:14  -4.24  -3.57  -622.287402    3      1      
iter:   8  01:14:44  -4.26  -3.73  -622.273899    3      1      
iter:   9  01:17:14  -4.79  -4.10  -622.277555    3      1      
iter:  10  01:19:44  -4.89  -4.12  -622.274044    3      1      
iter:  11  01:22:14  -5.19  -4.26  -622.275847    3      1      
iter:  12  01:24:44  -5.53  -4.51  -622.275330    2      1      
iter:  13  01:27:12  -5.80  -4.55  -622.275603    2      1      
iter:  14  01:29:42  -6.04  -4.62  -622.275466    2      1      
iter:  15  01:32:11  -6.28  -4.72  -622.275437    2      1      
iter:  16  01:34:41  -6.28  -4.78  -622.275565    2      1      
iter:  17  01:37:10  -6.80  -4.97  -622.275546    2      1      
iter:  18  01:39:39  -6.71  -5.06  -622.275557    2      1      
iter:  19  01:42:09  -7.05  -5.29  -622.275562    2      1      
iter:  20  01:44:39  -7.31  -5.43  -622.275555    2      1      
iter:  21  01:47:10  -7.36  -5.48  -622.275546    1      1      
iter:  22  01:49:40  -7.58  -5.63  -622.275547    2      1      

Converged after 22 iterations.

Dipole moment: (-53.302516, -13.221276, 0.653857) |e|*Ang

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

Kinetic:       +667.717661
Potential:     -828.025657
External:        +0.000000
XC:            -494.028389
Entropy (-ST):   -0.265566
Local:          +32.193620
--------------------------
Free energy:   -622.408330
Extrapolated:  -622.275547

Fermi level: -5.33153

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.33319    0.22221
  0   298     -5.44725    0.16907
  0   299     -5.18596    0.04203
  0   300     -5.11732    0.02335

  1   297     -6.35990    0.44443
  1   298     -5.44110    0.33310
  1   299     -5.18493    0.08336
  1   300     -4.90664    0.00626



Forces in eV/Ang:
  0 O     0.00000   -0.00115    2.34126
  1 Ti   -0.00000    0.00002   -3.84900
  2 Ti    0.00000   -0.00010    2.85354
  3 O    -2.45316    0.00008   -0.90670
  4 O     2.45316    0.00008   -0.90670
  5 O     0.00000   -0.00806    1.65456
  6 O     0.00000   -0.00551   -1.35781
  7 Ti    0.00000   -0.00669    1.84204
  8 Ti    0.00000   -0.00587   -1.65318
  9 O    -0.96331   -0.02572    0.27486
 10 O     0.96331   -0.02572    0.27486
 11 O     0.00000   -0.05838   -0.74306
 12 O    -0.00000    0.02437    0.01178
 13 Ti   -0.00000    0.01155    0.02114
 14 Ti   -0.00000    0.01475    0.00361
 15 O     0.04317    0.03529   -0.04426
 16 O    -0.04317    0.03529   -0.04426
 17 O     0.00000   -0.02689   -0.01326
 18 O     0.00000   -0.06120    0.06168
 19 Ti   -0.00000    0.01574   -0.01511
 20 Ti   -0.00000    0.06852   -0.06946
 21 O    -0.02146    0.02767   -0.09615
 22 O     0.02146    0.02767   -0.09615
 23 O    -0.00000    0.00477   -0.00013
 24 O     0.00000   -0.00130    2.34080
 25 Ti   -0.00000    0.00296   -3.84838
 26 Ti   -0.00000    0.00007    2.85463
 27 O    -2.45320   -0.00054   -0.90667
 28 O     2.45320   -0.00054   -0.90667
 29 O     0.00000   -0.00764    1.64918
 30 O     0.00000   -0.00490   -1.36098
 31 Ti   -0.00000    0.01874    1.85337
 32 Ti    0.00000   -0.00465   -1.65344
 33 O    -0.96649   -0.03037    0.27546
 34 O     0.96649   -0.03037    0.27546
 35 O     0.00000   -0.04912   -0.76408
 36 O     0.00000   -0.05280    0.03225
 37 Ti    0.00000   -0.00527    0.00255
 38 Ti   -0.00000    0.00579   -0.01448
 39 O     0.07123    0.02732   -0.03056
 40 O    -0.07123    0.02732   -0.03056
 41 O     0.00000   -0.03968    0.01254
 42 O     0.00000   -0.05402    0.07042
 43 Ti   -0.00000    0.06265    0.03546
 44 Ti   -0.00000    0.01210    0.01568
 45 O     0.04640   -0.01254    0.02643
 46 O    -0.04640   -0.01254    0.02643
 47 O     0.00000   -0.05289   -0.01814
 48 O     0.00000   -0.00064    2.34100
 49 Ti   -0.00000    0.00039   -3.84751
 50 Ti    0.00000   -0.00041    2.85421
 51 O    -2.45328    0.00002   -0.90672
 52 O     2.45328    0.00002   -0.90672
 53 O     0.00000   -0.00706    1.65173
 54 O     0.00000   -0.00021   -1.35943
 55 Ti    0.00000   -0.01463    1.85633
 56 Ti    0.00000   -0.01187   -1.65252
 57 O    -0.96493   -0.02466    0.27155
 58 O     0.96493   -0.02466    0.27155
 59 O     0.00000   -0.05120   -0.74973
 60 O    -0.00000    0.02525    0.00336
 61 Ti    0.00000   -0.00320    0.01362
 62 Ti    0.00000   -0.01022    0.03137
 63 O     0.03402    0.01447   -0.05101
 64 O    -0.03402    0.01447   -0.05101
 65 O     0.00000   -0.04418    0.00584
 66 O     0.00000   -0.05998    0.06462
 67 Ti   -0.00000    0.03817    0.01802
 68 Ti   -0.00000    0.01396    0.01807
 69 O     0.01922    0.02657   -0.05051
 70 O    -0.01922    0.02657   -0.05051
 71 O     0.00000   -0.07516    0.05311
 72 O     0.00000   -0.10586    0.22707
 73 N    -0.00000    0.21727   -0.21282
 74 O    -0.00000    0.20931   -0.07247
 75 N     0.00000   -0.20468    0.09482

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.452658   16.696919    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045642   17.887598    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.452861   18.130078    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303029   -0.036542   17.996001    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254320   -0.036542   17.996001    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.437641   19.313009    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.478446   20.013222    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.138225   21.535646    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.420207   21.139402    ( 0.0000,  0.0000,  0.0000)
  21 O      4.505005   -0.071998   21.511420    ( 0.0000,  0.0000,  0.0000)
  22 O      2.052344   -0.071998   21.511420    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.404990   22.628802    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.436021   16.694969    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.936485   17.886706    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437930   18.135573    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302732    2.944982   17.995970    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254618    2.944982   17.995970    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.425609   19.301802    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.460535   20.014261    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.842184   21.533404    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.402930   21.128611    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507186    2.912627   21.489399    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050163    2.912627   21.489399    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.383590   22.627805    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.416666   16.696261    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.918662   17.884914    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418254   18.132084    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303610    5.929557   18.000276    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253740    5.929557   18.000276    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.410258   19.309422    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.445475   20.012091    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.825734   21.539570    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.384331   21.133925    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505724    5.894271   21.503522    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051626    5.894271   21.503522    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.367199   22.625443    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.991085   25.628262    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.890704   24.892942    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.530966   24.975621    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.719443   25.804059    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:57:04  -2.46   +inf  -622.338701    28     1      
iter:   2  01:59:34  -3.08  -3.18  -622.316699    3      1      
iter:   3  02:02:05  -2.93  -3.27  -622.260683    5      1      
iter:   4  02:04:34  -3.44  -2.93  -622.288315    3      1      
iter:   5  02:07:03  -3.65  -3.47  -622.301452    3      1      
iter:   6  02:09:31  -4.00  -3.43  -622.296273    3      1      
iter:   7  02:12:01  -4.06  -3.50  -622.274161    3      1      
iter:   8  02:14:30  -4.37  -3.86  -622.275665    2      1      
iter:   9  02:17:00  -4.72  -4.03  -622.275094    2      1      
iter:  10  02:19:31  -5.05  -4.05  -622.277381    3      1      
iter:  11  02:22:01  -5.14  -4.21  -622.273622    3      1      
iter:  12  02:24:33  -5.65  -4.24  -622.275333    3      1      
iter:  13  02:27:04  -5.88  -4.38  -622.275218    2      1      
iter:  14  02:29:33  -5.87  -4.44  -622.275292    2      1      
iter:  15  02:32:03  -6.30  -4.66  -622.275214    2      1      
iter:  16  02:34:32  -6.31  -4.73  -622.275125    2      1      
iter:  17  02:37:03  -6.50  -4.93  -622.275082    2      1      
iter:  18  02:39:32  -6.69  -5.03  -622.275080    2      1      
iter:  19  02:42:02  -6.70  -5.05  -622.275094    2      1      
iter:  20  02:44:32  -6.88  -5.21  -622.275104    2      1      
iter:  21  02:47:02  -7.23  -5.43  -622.275103    2      1      
iter:  22  02:49:29  -7.27  -5.46  -622.275100    2      1      
iter:  23  02:51:43  -7.43  -5.54  -622.275101    2      1      

Converged after 23 iterations.

Dipole moment: (-53.304700, -13.633953, 0.617915) |e|*Ang

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

Kinetic:       +666.136467
Potential:     -826.764084
External:        +0.000000
XC:            -493.707633
Entropy (-ST):   -0.262644
Local:          +32.191472
--------------------------
Free energy:   -622.406423
Extrapolated:  -622.275101

Fermi level: -5.36791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.36633    0.22221
  0   298     -5.48434    0.16936
  0   299     -5.22330    0.04236
  0   300     -5.15160    0.02291

  1   297     -6.39294    0.44443
  1   298     -5.47832    0.33379
  1   299     -5.22229    0.08402
  1   300     -4.94009    0.00608



Forces in eV/Ang:
  0 O     0.00000   -0.00117    2.34238
  1 Ti   -0.00000    0.00055   -3.85035
  2 Ti    0.00000   -0.00009    2.85241
  3 O    -2.45450    0.00001   -0.90644
  4 O     2.45450    0.00001   -0.90644
  5 O     0.00000   -0.00778    1.65477
  6 O     0.00000   -0.00465   -1.35765
  7 Ti    0.00000   -0.00559    1.84357
  8 Ti    0.00000   -0.00662   -1.63762
  9 O    -0.96293   -0.02576    0.27388
 10 O     0.96293   -0.02576    0.27388
 11 O     0.00000   -0.05619   -0.74311
 12 O     0.00000   -0.00186   -0.01110
 13 Ti   -0.00000    0.01608    0.01758
 14 Ti   -0.00000    0.02570    0.05683
 15 O    -0.02002    0.01895   -0.02418
 16 O     0.02002    0.01895   -0.02418
 17 O     0.00000   -0.01523   -0.04819
 18 O     0.00000   -0.05798   -0.06348
 19 Ti   -0.00000    0.00690    0.06517
 20 Ti   -0.00000    0.04191   -0.01131
 21 O    -0.00019    0.01235   -0.08754
 22 O     0.00019    0.01235   -0.08754
 23 O     0.00000   -0.00639   -0.00877
 24 O     0.00000   -0.00116    2.34203
 25 Ti   -0.00000    0.00244   -3.84972
 26 Ti    0.00000   -0.00004    2.85314
 27 O    -2.45456   -0.00041   -0.90644
 28 O     2.45456   -0.00041   -0.90644
 29 O     0.00000   -0.00754    1.65069
 30 O     0.00000   -0.00447   -1.35988
 31 Ti   -0.00000    0.01133    1.85039
 32 Ti    0.00000   -0.00701   -1.64359
 33 O    -0.96420   -0.02862    0.27351
 34 O     0.96420   -0.02862    0.27351
 35 O     0.00000   -0.04767   -0.75089
 36 O     0.00000   -0.02803    0.00094
 37 Ti    0.00000   -0.01141    0.00812
 38 Ti    0.00000   -0.03786    0.05287
 39 O    -0.00983    0.02947   -0.01386
 40 O     0.00983    0.02947   -0.01386
 41 O     0.00000   -0.00273    0.05466
 42 O     0.00000   -0.02620   -0.08996
 43 Ti   -0.00000    0.03023    0.04619
 44 Ti    0.00000   -0.00754    0.01420
 45 O    -0.01697    0.02734    0.02172
 46 O     0.01697    0.02734    0.02172
 47 O     0.00000   -0.02711    0.00627
 48 O     0.00000   -0.00075    2.34224
 49 Ti   -0.00000    0.00037   -3.84930
 50 Ti    0.00000   -0.00033    2.85288
 51 O    -2.45458   -0.00003   -0.90646
 52 O     2.45458   -0.00003   -0.90646
 53 O     0.00000   -0.00717    1.65321
 54 O     0.00000   -0.00147   -1.35907
 55 Ti    0.00000   -0.00845    1.85172
 56 Ti    0.00000   -0.00929   -1.63820
 57 O    -0.96392   -0.02511    0.27227
 58 O     0.96392   -0.02511    0.27227
 59 O     0.00000   -0.05385   -0.74706
 60 O    -0.00000    0.00372   -0.01586
 61 Ti   -0.00000    0.01413    0.00556
 62 Ti   -0.00000    0.02544    0.05968
 63 O    -0.02386    0.00418   -0.03615
 64 O     0.02386    0.00418   -0.03615
 65 O     0.00000   -0.03937   -0.02870
 66 O     0.00000   -0.05734   -0.02809
 67 Ti   -0.00000    0.02754    0.05311
 68 Ti   -0.00000    0.05035    0.02828
 69 O    -0.02102   -0.01208   -0.03144
 70 O     0.02102   -0.01208   -0.03144
 71 O     0.00000   -0.01369    0.00188
 72 O    -0.00000    0.38615   -0.11959
 73 N     0.00000   -0.42138    0.10109
 74 O     0.00000   -0.06428    0.15458
 75 N    -0.00000    0.07680   -0.13099

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.454156   16.697640    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045389   17.888486    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.452883   18.130982    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303850   -0.035067   17.993966    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253499   -0.035067   17.993966    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.435330   19.312924    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.474675   20.014755    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.136253   21.536491    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.421540   21.138236    ( 0.0000,  0.0000,  0.0000)
  21 O      4.505017   -0.070385   21.508198    ( 0.0000,  0.0000,  0.0000)
  22 O      2.052332   -0.070385   21.508198    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.402462   22.628971    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.435448   16.695529    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.936235   17.886864    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438274   18.134923    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303863    2.946292   17.994922    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253486    2.946292   17.994922    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.422929   19.302460    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.456512   20.016190    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.844801   21.535221    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.403786   21.129877    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508296    2.911617   21.490632    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049053    2.911617   21.490632    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.382047   22.627649    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.417850   16.697947    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.917813   17.885901    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418133   18.133532    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304436    5.930588   17.997906    ( 0.0000,  0.0000,  0.0000)
  64 O      5.252913    5.930588   17.997906    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.407808   19.310150    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441758   20.013024    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.828138   21.540712    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.385887   21.134470    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506242    5.895887   21.500729    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051108    5.895887   21.500729    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.364698   22.627085    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.993941   25.625275    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.896768   24.901872    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.525911   24.975332    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.719609   25.801145    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:57:09  -2.76   +inf  -622.299274    5      1      
iter:   2  02:59:39  -2.65  -2.63  -622.368541    34     1      
iter:   3  03:02:09  -3.54  -2.99  -622.337083    3      1      
iter:   4  03:04:37  -3.57  -3.10  -622.292441    4      1      
iter:   5  03:07:04  -3.65  -3.39  -622.274519    3      1      
iter:   6  03:09:33  -4.30  -3.64  -622.277109    3      1      
iter:   7  03:12:01  -4.09  -3.69  -622.265590    3      1      
iter:   8  03:14:31  -4.27  -3.74  -622.261751    3      1      
iter:   9  03:17:02  -4.47  -3.60  -622.283954    3      1      
iter:  10  03:19:31  -4.74  -3.75  -622.272294    3      1      
iter:  11  03:22:02  -4.74  -4.14  -622.264865    3      1      
iter:  12  03:24:31  -5.46  -3.83  -622.268517    3      1      
iter:  13  03:27:02  -5.63  -4.10  -622.270515    3      1      
iter:  14  03:29:31  -5.58  -4.36  -622.273771    3      1      
iter:  15  03:32:01  -6.16  -4.34  -622.272499    3      1      
iter:  16  03:34:31  -6.33  -4.55  -622.271228    3      1      
iter:  17  03:36:59  -6.54  -4.72  -622.272451    3      1      
iter:  18  03:39:25  -6.69  -4.69  -622.271526    2      1      
iter:  19  03:41:50  -7.12  -5.07  -622.271637    2      1      
iter:  20  03:44:14  -7.15  -5.17  -622.271643    2      1      
iter:  21  03:46:38  -7.42  -5.46  -622.271641    2      1      

Converged after 21 iterations.

Dipole moment: (-53.305775, -14.228324, 0.639385) |e|*Ang

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

Kinetic:       +667.353644
Potential:     -827.708058
External:        +0.000000
XC:            -493.978008
Entropy (-ST):   -0.265530
Local:          +32.193546
--------------------------
Free energy:   -622.404406
Extrapolated:  -622.271641

Fermi level: -5.34595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.34649    0.22221
  0   298     -5.46026    0.16850
  0   299     -5.20283    0.04287
  0   300     -5.13109    0.02321

  1   297     -6.37316    0.44443
  1   298     -5.45430    0.33207
  1   299     -5.20181    0.08504
  1   300     -4.92005    0.00620



Forces in eV/Ang:
  0 O     0.00000   -0.00128    2.34193
  1 Ti   -0.00000    0.00118   -3.85047
  2 Ti    0.00000   -0.00004    2.85289
  3 O    -2.45327   -0.00005   -0.90687
  4 O     2.45327   -0.00005   -0.90687
  5 O     0.00000   -0.00756    1.65491
  6 O     0.00000   -0.00373   -1.35756
  7 Ti    0.00000   -0.00703    1.84784
  8 Ti    0.00000   -0.00685   -1.63442
  9 O    -0.96559   -0.02561    0.27453
 10 O     0.96559   -0.02561    0.27453
 11 O     0.00000   -0.05307   -0.74379
 12 O     0.00000   -0.02476   -0.01682
 13 Ti   -0.00000    0.01265   -0.00645
 14 Ti   -0.00000    0.02857    0.05561
 15 O    -0.05255    0.00399    0.00289
 16 O     0.05255    0.00399    0.00289
 17 O    -0.00000    0.00759   -0.03527
 18 O     0.00000   -0.00076   -0.09884
 19 Ti    0.00000   -0.00497    0.06433
 20 Ti   -0.00000    0.02867   -0.00122
 21 O     0.01528   -0.01056   -0.04805
 22 O    -0.01528   -0.01056   -0.04805
 23 O    -0.00000    0.00708   -0.00011
 24 O     0.00000   -0.00099    2.34162
 25 Ti   -0.00000    0.00228   -3.84944
 26 Ti    0.00000   -0.00015    2.85333
 27 O    -2.45338   -0.00031   -0.90692
 28 O     2.45338   -0.00031   -0.90692
 29 O     0.00000   -0.00745    1.65111
 30 O     0.00000   -0.00437   -1.35895
 31 Ti   -0.00000    0.00545    1.84914
 32 Ti    0.00000   -0.00846   -1.64192
 33 O    -0.96431   -0.02766    0.27292
 34 O     0.96431   -0.02766    0.27292
 35 O     0.00000   -0.04800   -0.74313
 36 O     0.00000   -0.01603   -0.00687
 37 Ti    0.00000   -0.00866   -0.00662
 38 Ti    0.00000   -0.05361    0.06286
 39 O    -0.04989    0.02050    0.00468
 40 O     0.04989    0.02050    0.00468
 41 O    -0.00000    0.03013    0.09416
 42 O    -0.00000    0.04015   -0.14209
 43 Ti    0.00000   -0.00325    0.01410
 44 Ti    0.00000   -0.01311   -0.01587
 45 O    -0.04590    0.05032    0.02553
 46 O     0.04590    0.05032    0.02553
 47 O     0.00000   -0.00676    0.03300
 48 O     0.00000   -0.00078    2.34195
 49 Ti    0.00000   -0.00013   -3.84956
 50 Ti    0.00000   -0.00029    2.85323
 51 O    -2.45334   -0.00006   -0.90689
 52 O     2.45334   -0.00006   -0.90689
 53 O     0.00000   -0.00714    1.65525
 54 O     0.00000   -0.00241   -1.35896
 55 Ti    0.00000   -0.00139    1.85159
 56 Ti    0.00000   -0.00787   -1.63227
 57 O    -0.96583   -0.02469    0.27390
 58 O     0.96583   -0.02469    0.27390
 59 O     0.00000   -0.05461   -0.75038
 60 O     0.00000   -0.01369   -0.02726
 61 Ti   -0.00000    0.03274   -0.02004
 62 Ti   -0.00000    0.03554    0.04090
 63 O    -0.05363   -0.00775   -0.01394
 64 O     0.05363   -0.00775   -0.01394
 65 O     0.00000   -0.02189   -0.02354
 66 O     0.00000   -0.01197   -0.04212
 67 Ti   -0.00000    0.00479    0.02825
 68 Ti   -0.00000    0.05007   -0.00250
 69 O    -0.03067   -0.04057    0.00462
 70 O     0.03067   -0.04057    0.00462
 71 O    -0.00000    0.02297   -0.01301
 72 O    -0.00000    0.03353    0.22179
 73 N     0.00000   -0.11255   -0.26850
 74 O    -0.00000    0.25800   -0.23551
 75 N     0.00000   -0.25366    0.32824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.455729   16.698412    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.044917   17.889502    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453152   18.132737    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304169   -0.033324   17.991687    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253180   -0.033324   17.991687    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.432629   19.312753    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.470457   20.015537    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.133637   21.538064    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.423329   21.137115    ( 0.0000,  0.0000,  0.0000)
  21 O      4.505233   -0.068559   21.504362    ( 0.0000,  0.0000,  0.0000)
  22 O      2.052117   -0.068559   21.504362    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.399780   22.629256    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.434795   16.696175    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.935946   17.887057    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438067   18.134847    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304536    2.947977   17.993829    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252813    2.947977   17.993829    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.420136   19.304438    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.452309   20.016830    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.848091   21.537577    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.404643   21.131304    ( 0.0000,  0.0000,  0.0000)
  45 O      4.509014    2.910983   21.492680    ( 0.0000,  0.0000,  0.0000)
  46 O      2.048335    2.910983   21.492680    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.380673   22.627759    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.419100   16.699762    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.917262   17.886988    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418380   18.135497    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304797    5.931718   17.995206    ( 0.0000,  0.0000,  0.0000)
  64 O      5.252553    5.931718   17.995206    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.404958   19.310941    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.437456   20.013561    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.831332   21.541984    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.388291   21.135154    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506506    5.897391   21.497506    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050844    5.897391   21.497506    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.362279   22.628604    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.995884   25.624151    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.909070   24.912481    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.519880   24.967738    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.716263   25.803669    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:54:50  -2.58   +inf  -622.308710    3      1      
iter:   2  03:57:20  -3.21  -3.27  -622.290620    3      1      
iter:   3  03:59:49  -3.21  -3.38  -622.251546    4      1      
iter:   4  04:02:18  -3.88  -3.25  -622.263228    3      1      
iter:   5  04:04:46  -3.99  -3.54  -622.279572    3      1      
iter:   6  04:07:15  -4.13  -3.58  -622.282099    3      1      
iter:   7  04:09:45  -4.32  -3.55  -622.265865    3      1      
iter:   8  04:12:13  -4.55  -3.98  -622.267551    3      1      
iter:   9  04:14:45  -5.04  -4.14  -622.269134    2      1      
iter:  10  04:17:14  -5.17  -4.15  -622.265666    3      1      
iter:  11  04:19:44  -5.46  -4.35  -622.267957    3      1      
iter:  12  04:22:15  -5.81  -4.37  -622.266537    2      1      
iter:  13  04:24:45  -5.93  -4.57  -622.266687    2      1      
iter:  14  04:27:15  -6.40  -4.66  -622.266669    2      1      
iter:  15  04:29:45  -6.36  -4.73  -622.266719    2      1      
iter:  16  04:32:15  -6.65  -5.03  -622.266683    2      1      
iter:  17  04:34:41  -7.07  -5.13  -622.266667    1      1      
iter:  18  04:37:05  -7.07  -5.19  -622.266632    2      1      
iter:  19  04:39:30  -7.41  -5.37  -622.266652    2      1      

Converged after 19 iterations.

Dipole moment: (-53.306936, -14.936188, 0.620008) |e|*Ang

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

Kinetic:       +666.702423
Potential:     -827.182556
External:        +0.000000
XC:            -493.849690
Entropy (-ST):   -0.262971
Local:          +32.194657
--------------------------
Free energy:   -622.398137
Extrapolated:  -622.266652

Fermi level: -5.37075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.36426    0.22221
  0   298     -5.48530    0.16859
  0   299     -5.22948    0.04351
  0   300     -5.15015    0.02205

  1   297     -6.39089    0.44443
  1   298     -5.47947    0.33238
  1   299     -5.22848    0.08633
  1   300     -4.93826    0.00581



Forces in eV/Ang:
  0 O     0.00000   -0.00140    2.34244
  1 Ti   -0.00000    0.00175   -3.84971
  2 Ti   -0.00000    0.00002    2.85780
  3 O    -2.45523   -0.00010   -0.90704
  4 O     2.45523   -0.00010   -0.90704
  5 O     0.00000   -0.00734    1.65347
  6 O     0.00000   -0.00299   -1.36688
  7 Ti    0.00000   -0.00807    1.86422
  8 Ti    0.00000   -0.00675   -1.62883
  9 O    -0.97033   -0.02526    0.27409
 10 O     0.97033   -0.02526    0.27409
 11 O     0.00000   -0.04932   -0.75700
 12 O     0.00000   -0.04585   -0.02179
 13 Ti   -0.00000    0.00405   -0.02738
 14 Ti   -0.00000    0.02508    0.04940
 15 O    -0.06531   -0.00913    0.03009
 16 O     0.06531   -0.00913    0.03009
 17 O    -0.00000    0.03773   -0.02774
 18 O    -0.00000    0.05013   -0.11068
 19 Ti    0.00000   -0.02214    0.05795
 20 Ti   -0.00000    0.01938    0.02032
 21 O     0.02632   -0.03510    0.00097
 22 O    -0.02632   -0.03510    0.00097
 23 O    -0.00000    0.02032    0.00164
 24 O     0.00000   -0.00082    2.34214
 25 Ti   -0.00000    0.00222   -3.84824
 26 Ti    0.00000   -0.00027    2.85794
 27 O    -2.45541   -0.00023   -0.90715
 28 O     2.45541   -0.00023   -0.90715
 29 O     0.00000   -0.00740    1.64965
 30 O     0.00000   -0.00421   -1.36746
 31 Ti   -0.00000    0.00007    1.86033
 32 Ti    0.00000   -0.00986   -1.63517
 33 O    -0.96647   -0.02705    0.27097
 34 O     0.96647   -0.02705    0.27097
 35 O     0.00000   -0.04885   -0.75018
 36 O     0.00000   -0.00531   -0.01214
 37 Ti   -0.00000    0.00152   -0.01727
 38 Ti    0.00000   -0.05009    0.06614
 39 O    -0.06830    0.00631    0.02056
 40 O     0.06830    0.00631    0.02056
 41 O    -0.00000    0.04803    0.09393
 42 O    -0.00000    0.08382   -0.15115
 43 Ti    0.00000   -0.03320   -0.00794
 44 Ti    0.00000   -0.00418   -0.01604
 45 O    -0.06291    0.06104    0.02344
 46 O     0.06291    0.06104    0.02344
 47 O    -0.00000    0.01276    0.04089
 48 O     0.00000   -0.00078    2.34260
 49 Ti    0.00000   -0.00070   -3.84888
 50 Ti    0.00000   -0.00027    2.85792
 51 O    -2.45531   -0.00007   -0.90707
 52 O     2.45531   -0.00007   -0.90707
 53 O     0.00000   -0.00703    1.65554
 54 O     0.00000   -0.00321   -1.36802
 55 Ti   -0.00000    0.00477    1.86424
 56 Ti    0.00000   -0.00691   -1.62227
 57 O    -0.96981   -0.02403    0.27420
 58 O     0.96981   -0.02403    0.27420
 59 O     0.00000   -0.05434   -0.76626
 60 O     0.00000   -0.02785   -0.03758
 61 Ti   -0.00000    0.04912   -0.03949
 62 Ti   -0.00000    0.03124    0.02062
 63 O    -0.06393   -0.01715    0.00889
 64 O     0.06393   -0.01715    0.00889
 65 O    -0.00000    0.00118   -0.02254
 66 O    -0.00000    0.05307   -0.05104
 67 Ti    0.00000   -0.02786    0.00853
 68 Ti   -0.00000    0.02693   -0.02383
 69 O    -0.02588   -0.05590    0.03355
 70 O     0.02588   -0.05590    0.03355
 71 O    -0.00000    0.05343   -0.02730
 72 O    -0.00000    0.10264    0.21865
 73 N     0.00000   -0.23743   -0.31536
 74 O    -0.00000    0.00533    0.07306
 75 N    -0.00000    0.08663    0.03965

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.456913   16.699064    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.044542   17.890289    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.453345   18.134270    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304295   -0.032006   17.990016    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253055   -0.032006   17.990016    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.430516   19.312786    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.467379   20.016025    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.131462   21.539308    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.424701   21.136504    ( 0.0000,  0.0000,  0.0000)
  21 O      4.505469   -0.067227   21.501749    ( 0.0000,  0.0000,  0.0000)
  22 O      2.051880   -0.067227   21.501749    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.397778   22.629533    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.434379   16.696720    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.935793   17.887245    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437819   18.134903    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304917    2.949231   17.993069    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252432    2.949231   17.993069    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.417972   19.306222    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.449196   20.017090    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.850722   21.539488    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.405301   21.132550    ( 0.0000,  0.0000,  0.0000)
  45 O      4.509425    2.910547   21.494574    ( 0.0000,  0.0000,  0.0000)
  46 O      2.047925    2.910547   21.494574    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.379945   22.627835    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.420024   16.701213    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.916979   17.887881    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418590   18.136935    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304991    5.932563   17.993279    ( 0.0000,  0.0000,  0.0000)
  64 O      5.252358    5.932563   17.993279    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.402889   19.311665    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.434416   20.013812    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.833909   21.542723    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.390156   21.135723    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506697    5.898493   21.495033    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050653    5.898493   21.495033    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.360597   22.629559    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.997857   25.622327    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.921274   24.923067    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.511885   24.960426    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.715230   25.806005    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:21:56  -2.70   +inf  -622.274244    3      1      
iter:   2  05:24:26  -3.29  -3.49  -622.263911    3      1      
iter:   3  05:26:56  -3.55  -3.62  -622.254332    3      1      
iter:   4  05:29:24  -3.80  -3.69  -622.275057    3      1      
iter:   5  05:31:53  -4.13  -3.53  -622.272304    3      1      
iter:   6  05:34:22  -4.18  -3.57  -622.255306    3      1      
iter:   7  05:36:50  -4.36  -3.96  -622.254298    2      1      
iter:   8  05:39:20  -4.81  -4.11  -622.258145    3      1      
iter:   9  05:41:50  -5.10  -4.26  -622.255896    3      1      
iter:  10  05:44:20  -5.35  -4.35  -622.257926    3      1      
iter:  11  05:46:49  -5.64  -4.50  -622.257105    2      1      
iter:  12  05:49:20  -5.89  -4.62  -622.257020    2      1      
iter:  13  05:51:48  -6.06  -4.67  -622.257134    2      1      
iter:  14  05:54:19  -6.44  -4.92  -622.257035    2      1      
iter:  15  05:56:48  -6.56  -4.98  -622.257004    2      1      
iter:  16  05:59:14  -6.84  -5.09  -622.257038    2      1      
iter:  17  06:01:39  -7.04  -5.17  -622.257029    1      1      
iter:  18  06:04:04  -7.28  -5.38  -622.257021    2      1      
iter:  19  06:06:28  -7.43  -5.49  -622.257007    2      1      

Converged after 19 iterations.

Dipole moment: (-53.307639, -15.470927, 0.609610) |e|*Ang

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

Kinetic:       +666.533852
Potential:     -827.033247
External:        +0.000000
XC:            -493.823602
Entropy (-ST):   -0.261257
Local:          +32.196619
--------------------------
Free energy:   -622.387636
Extrapolated:  -622.257007

Fermi level: -5.38547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.37375    0.22221
  0   298     -5.50014    0.16865
  0   299     -5.24543    0.04395
  0   300     -5.16053    0.02120

  1   297     -6.40036    0.44443
  1   298     -5.49443    0.33259
  1   299     -5.24444    0.08720
  1   300     -4.94809    0.00553



Forces in eV/Ang:
  0 O     0.00000   -0.00151    2.34278
  1 Ti   -0.00000    0.00220   -3.84953
  2 Ti   -0.00000    0.00007    2.86156
  3 O    -2.45614   -0.00017   -0.90743
  4 O     2.45614   -0.00017   -0.90743
  5 O     0.00000   -0.00719    1.65275
  6 O     0.00000   -0.00253   -1.37351
  7 Ti    0.00000   -0.00810    1.87644
  8 Ti    0.00000   -0.00661   -1.62578
  9 O    -0.97428   -0.02510    0.27415
 10 O     0.97428   -0.02510    0.27415
 11 O     0.00000   -0.04650   -0.76702
 12 O     0.00000   -0.06106   -0.02393
 13 Ti    0.00000   -0.00128   -0.04280
 14 Ti   -0.00000    0.02250    0.04053
 15 O    -0.06983   -0.01856    0.04939
 16 O     0.06983   -0.01856    0.04939
 17 O    -0.00000    0.06156   -0.02277
 18 O    -0.00000    0.06184   -0.10841
 19 Ti    0.00000   -0.03832    0.05060
 20 Ti   -0.00000    0.01319    0.03486
 21 O     0.03296   -0.05016    0.03145
 22 O    -0.03296   -0.05016    0.03145
 23 O    -0.00000    0.02820    0.00652
 24 O     0.00000   -0.00069    2.34249
 25 Ti   -0.00000    0.00221   -3.84767
 26 Ti    0.00000   -0.00036    2.86150
 27 O    -2.45637   -0.00016   -0.90760
 28 O     2.45637   -0.00016   -0.90760
 29 O     0.00000   -0.00733    1.64883
 30 O     0.00000   -0.00395   -1.37344
 31 Ti    0.00000   -0.00420    1.86898
 32 Ti    0.00000   -0.01084   -1.63098
 33 O    -0.96848   -0.02657    0.26971
 34 O     0.96848   -0.02657    0.26971
 35 O     0.00000   -0.04934   -0.75525
 36 O    -0.00000    0.00266   -0.01364
 37 Ti   -0.00000    0.00944   -0.02411
 38 Ti    0.00000   -0.04525    0.06486
 39 O    -0.07710   -0.00317    0.03162
 40 O     0.07710   -0.00317    0.03162
 41 O    -0.00000    0.05358    0.09272
 42 O    -0.00000    0.08741   -0.14617
 43 Ti    0.00000   -0.05708   -0.02480
 44 Ti   -0.00000    0.00318   -0.01659
 45 O    -0.07303    0.06761    0.02129
 46 O     0.07303    0.06761    0.02129
 47 O    -0.00000    0.02590    0.04940
 48 O     0.00000   -0.00077    2.34306
 49 Ti    0.00000   -0.00117   -3.84874
 50 Ti    0.00000   -0.00025    2.86151
 51 O    -2.45623   -0.00006   -0.90748
 52 O     2.45623   -0.00006   -0.90748
 53 O     0.00000   -0.00694    1.65617
 54 O     0.00000   -0.00385   -1.37441
 55 Ti   -0.00000    0.00884    1.87346
 56 Ti    0.00000   -0.00633   -1.61614
 57 O    -0.97314   -0.02339    0.27477
 58 O     0.97314   -0.02339    0.27477
 59 O     0.00000   -0.05415   -0.77735
 60 O     0.00000   -0.03817   -0.04416
 61 Ti   -0.00000    0.05915   -0.05392
 62 Ti   -0.00000    0.02730    0.00283
 63 O    -0.06767   -0.02256    0.02700
 64 O     0.06767   -0.02256    0.02700
 65 O    -0.00000    0.01514   -0.01895
 66 O    -0.00000    0.07935   -0.05352
 67 Ti    0.00000   -0.05226   -0.00775
 68 Ti   -0.00000    0.00931   -0.03776
 69 O    -0.01970   -0.06406    0.05157
 70 O     0.01970   -0.06406    0.05157
 71 O    -0.00000    0.07154   -0.03254
 72 O    -0.00000    0.13570    0.23549
 73 N     0.00000   -0.33573   -0.34120
 74 O     0.00000   -0.04482    0.20050
 75 N    -0.00000    0.21892   -0.02744

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.457034   16.699033    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.044017   17.890150    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.454217   18.136449    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303304   -0.030735   17.989124    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254045   -0.030735   17.989124    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.430159   19.311738    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.464875   20.014453    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.129610   21.541724    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.426992   21.135758    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506243   -0.066338   21.498528    ( 0.0000,  0.0000,  0.0000)
  22 O      2.051106   -0.066338   21.498528    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.396631   22.629837    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.433824   16.696943    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.935860   17.886840    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436836   18.136219    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304145    2.950835   17.992739    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253204    2.950835   17.992739    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.417233   19.309582    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.447582   20.014796    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.852979   21.540768    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.406458   21.133250    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508665    2.911818   21.496295    ( 0.0000,  0.0000,  0.0000)
  46 O      2.048684    2.911818   21.496295    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.379354   22.628893    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.420436   16.701530    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.917865   17.887547    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419414   18.138878    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303984    5.933203   17.991406    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253365    5.933203   17.991406    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.401011   19.311656    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.432131   20.013380    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.836009   21.544040    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.392619   21.135454    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506560    5.898737   21.493302    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050789    5.898737   21.493302    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.360325   22.630446    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.003893   25.629495    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.919733   24.924564    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.509859   24.958819    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.710512   25.801238    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:41:06  -2.91   +inf  -622.243161    3      1      
iter:   2  06:43:35  -3.54  -3.41  -622.261105    3      1      
iter:   3  06:46:06  -4.02  -3.61  -622.258370    3      1      
iter:   4  06:48:36  -4.15  -3.68  -622.255503    3      1      
iter:   5  06:51:04  -4.49  -3.84  -622.261398    3      1      
iter:   6  06:53:32  -4.66  -3.84  -622.261576    2      1      
iter:   7  06:56:01  -4.78  -3.98  -622.257773    3      1      
iter:   8  06:58:30  -5.22  -4.33  -622.256652    3      1      
iter:   9  07:01:00  -5.46  -4.43  -622.257189    2      1      
iter:  10  07:03:30  -5.62  -4.56  -622.257292    2      1      
iter:  11  07:06:00  -5.91  -4.67  -622.257476    2      1      
iter:  12  07:08:31  -6.11  -4.74  -622.257349    2      1      
iter:  13  07:11:00  -6.30  -4.81  -622.257347    2      1      
iter:  14  07:13:31  -6.59  -4.90  -622.257369    2      1      
iter:  15  07:16:00  -6.86  -5.05  -622.257362    2      1      
iter:  16  07:18:30  -7.00  -5.22  -622.257366    2      1      
iter:  17  07:20:59  -7.03  -5.34  -622.257384    2      1      
iter:  18  07:23:29  -7.32  -5.56  -622.257382    2      1      
iter:  19  07:25:58  -7.41  -5.64  -622.257383    2      1      

Converged after 19 iterations.

Dipole moment: (-53.307296, -15.910326, 0.617852) |e|*Ang

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

Kinetic:       +667.184048
Potential:     -827.541413
External:        +0.000000
XC:            -493.967012
Entropy (-ST):   -0.260871
Local:          +32.197430
--------------------------
Free energy:   -622.387819
Extrapolated:  -622.257383

Fermi level: -5.38113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.36603    0.22221
  0   298     -5.49588    0.16868
  0   299     -5.24149    0.04409
  0   300     -5.15297    0.02059

  1   297     -6.39270    0.44443
  1   298     -5.49018    0.33266
  1   299     -5.24051    0.08748
  1   300     -4.94052    0.00536



Forces in eV/Ang:
  0 O     0.00000   -0.00155    2.34258
  1 Ti   -0.00000    0.00244   -3.84850
  2 Ti   -0.00000    0.00011    2.86648
  3 O    -2.45620   -0.00021   -0.90787
  4 O     2.45620   -0.00021   -0.90787
  5 O     0.00000   -0.00716    1.65211
  6 O     0.00000   -0.00258   -1.38165
  7 Ti    0.00000   -0.00869    1.89084
  8 Ti    0.00000   -0.00611   -1.63423
  9 O    -0.97959   -0.02508    0.27481
 10 O     0.97959   -0.02508    0.27481
 11 O     0.00000   -0.04385   -0.77901
 12 O     0.00000   -0.05905   -0.01659
 13 Ti    0.00000   -0.00569   -0.05111
 14 Ti   -0.00000    0.00542   -0.00563
 15 O    -0.03922   -0.02875    0.05989
 16 O     0.03922   -0.02875    0.05989
 17 O    -0.00000    0.07429    0.00430
 18 O    -0.00000    0.06841   -0.03889
 19 Ti    0.00000   -0.05714    0.00314
 20 Ti   -0.00000    0.00270    0.03122
 21 O     0.02520   -0.04609    0.05862
 22 O    -0.02520   -0.04609    0.05862
 23 O    -0.00000    0.05079    0.01399
 24 O     0.00000   -0.00062    2.34231
 25 Ti   -0.00000    0.00218   -3.84649
 26 Ti    0.00000   -0.00042    2.86634
 27 O    -2.45645   -0.00015   -0.90804
 28 O     2.45645   -0.00015   -0.90804
 29 O     0.00000   -0.00732    1.64831
 30 O     0.00000   -0.00387   -1.38142
 31 Ti    0.00000   -0.00405    1.88224
 32 Ti    0.00000   -0.01122   -1.63454
 33 O    -0.97316   -0.02693    0.26983
 34 O     0.97316   -0.02693    0.26983
 35 O     0.00000   -0.05112   -0.77143
 36 O    -0.00000    0.00934   -0.00351
 37 Ti   -0.00000    0.02187   -0.02781
 38 Ti    0.00000   -0.00708    0.01689
 39 O    -0.04538   -0.02325    0.03570
 40 O     0.04538   -0.02325    0.03570
 41 O    -0.00000    0.04555    0.03595
 42 O    -0.00000    0.07895   -0.05441
 43 Ti    0.00000   -0.07087   -0.04460
 44 Ti   -0.00000    0.02596   -0.00769
 45 O    -0.03977    0.04278    0.02204
 46 O     0.03977    0.04278    0.02204
 47 O    -0.00000    0.02974    0.03886
 48 O     0.00000   -0.00078    2.34293
 49 Ti    0.00000   -0.00140   -3.84778
 50 Ti    0.00000   -0.00023    2.86627
 51 O    -2.45630   -0.00003   -0.90791
 52 O     2.45630   -0.00003   -0.90791
 53 O     0.00000   -0.00684    1.65626
 54 O     0.00000   -0.00381   -1.38222
 55 Ti   -0.00000    0.00921    1.88868
 56 Ti    0.00000   -0.00656   -1.62343
 57 O    -0.97866   -0.02288    0.27563
 58 O     0.97866   -0.02288    0.27563
 59 O     0.00000   -0.05164   -0.79170
 60 O     0.00000   -0.03974   -0.03947
 61 Ti   -0.00000    0.04694   -0.05416
 62 Ti   -0.00000    0.00190   -0.03714
 63 O    -0.03530   -0.02542    0.04365
 64 O     0.03530   -0.02542    0.04365
 65 O    -0.00000    0.03432   -0.00769
 66 O    -0.00000    0.08612   -0.00827
 67 Ti    0.00000   -0.06884   -0.03987
 68 Ti    0.00000   -0.03146   -0.05155
 69 O     0.00447   -0.04661    0.06672
 70 O    -0.00447   -0.04661    0.06672
 71 O    -0.00000    0.07086   -0.02116
 72 O     0.00000   -0.10431    0.37235
 73 N     0.00000   -0.15482   -0.49788
 74 O    -0.00000    0.00034    0.13671
 75 N    -0.00000    0.18555    0.01309

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.455782   16.698420    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.043257   17.889030    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.455598   18.138788    ( 0.0000,  0.0000,  0.0000)
  15 O      1.301520   -0.030012   17.989692    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255830   -0.030012   17.989692    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.432196   19.310340    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.464218   20.011612    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.128561   21.544200    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.430153   21.135375    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507253   -0.066228   21.496203    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050096   -0.066228   21.496203    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.398281   22.630290    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.433136   16.697289    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.936562   17.886027    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435369   18.138534    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302709    2.952049   17.993184    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254640    2.952049   17.993184    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.418470   19.314008    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448563   20.010545    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.854619   21.541258    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.408139   21.133752    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507000    2.914771   21.498602    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050349    2.914771   21.498602    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.380025   22.630449    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.419990   16.700229    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.920350   17.886100    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420473   18.140298    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302130    5.933215   17.990756    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255219    5.933215   17.990756    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.400585   19.311017    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.431960   20.012859    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.837281   21.544547    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.394635   21.134534    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506349    5.897892   21.493148    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051001    5.897892   21.493148    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.362242   22.630585    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.009902   25.647163    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.914694   24.917619    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.508199   24.955042    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.703141   25.794908    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:37:33  -2.43   +inf  -622.313337    3      1      
iter:   2  07:40:03  -3.03  -3.24  -622.297748    3      1      
iter:   3  07:42:32  -2.96  -3.32  -622.250221    4      1      
iter:   4  07:45:00  -3.57  -3.18  -622.269746    3      1      
iter:   5  07:47:28  -3.75  -3.57  -622.281792    3      1      
iter:   6  07:49:56  -3.94  -3.54  -622.280966    2      1      
iter:   7  07:52:25  -4.11  -3.54  -622.264895    3      1      
iter:   8  07:54:55  -4.34  -3.92  -622.263284    3      1      
iter:   9  07:57:26  -4.78  -4.06  -622.265194    3      1      
iter:  10  07:59:56  -4.90  -4.17  -622.262310    3      1      
iter:  11  08:02:27  -5.30  -4.24  -622.264792    3      1      
iter:  12  08:04:57  -5.54  -4.46  -622.264304    2      1      
iter:  13  08:07:26  -5.87  -4.48  -622.264339    2      1      
iter:  14  08:09:56  -5.94  -4.56  -622.264577    2      1      
iter:  15  08:12:24  -6.37  -4.86  -622.264516    2      1      
iter:  16  08:14:54  -6.43  -4.94  -622.264528    2      1      
iter:  17  08:17:24  -6.70  -5.10  -622.264533    2      1      
iter:  18  08:19:54  -6.96  -5.28  -622.264498    2      1      
iter:  19  08:22:22  -7.17  -5.42  -622.264490    2      1      
iter:  20  08:24:48  -7.41  -5.54  -622.264499    2      1      

Converged after 20 iterations.

Dipole moment: (-53.306381, -16.089538, 0.599146) |e|*Ang

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

Kinetic:       +666.511400
Potential:     -827.019469
External:        +0.000000
XC:            -493.823682
Entropy (-ST):   -0.256132
Local:          +32.195319
--------------------------
Free energy:   -622.392565
Extrapolated:  -622.264499

Fermi level: -5.40654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.38315    0.22221
  0   298     -5.52446    0.16996
  0   299     -5.26520    0.04349
  0   300     -5.17116    0.01928

  1   297     -6.40982    0.44442
  1   298     -5.51878    0.33530
  1   299     -5.26425    0.08632
  1   300     -4.95815    0.00496



Forces in eV/Ang:
  0 O     0.00000   -0.00143    2.34304
  1 Ti   -0.00000    0.00223   -3.84791
  2 Ti   -0.00000    0.00010    2.87193
  3 O    -2.45760   -0.00025   -0.90860
  4 O     2.45760   -0.00025   -0.90860
  5 O     0.00000   -0.00723    1.65072
  6 O     0.00000   -0.00338   -1.39327
  7 Ti    0.00000   -0.00690    1.90650
  8 Ti    0.00000   -0.00569   -1.64667
  9 O    -0.98409   -0.02538    0.27449
 10 O     0.98409   -0.02538    0.27449
 11 O     0.00000   -0.04258   -0.79553
 12 O     0.00000   -0.03528   -0.00753
 13 Ti    0.00000   -0.00387   -0.03504
 14 Ti    0.00000   -0.02125   -0.05679
 15 O     0.01754   -0.03557    0.05057
 16 O    -0.01754   -0.03557    0.05057
 17 O    -0.00000    0.06863    0.02741
 18 O    -0.00000    0.08139    0.05255
 19 Ti    0.00000   -0.06117   -0.04216
 20 Ti    0.00000   -0.01768    0.03742
 21 O     0.00038   -0.02316    0.06658
 22 O    -0.00038   -0.02316    0.06658
 23 O    -0.00000    0.07262    0.00324
 24 O     0.00000   -0.00066    2.34289
 25 Ti   -0.00000    0.00186   -3.84636
 26 Ti    0.00000   -0.00040    2.87188
 27 O    -2.45779   -0.00017   -0.90873
 28 O     2.45779   -0.00017   -0.90873
 29 O     0.00000   -0.00736    1.64815
 30 O     0.00000   -0.00358   -1.39334
 31 Ti   -0.00000    0.00010    1.90121
 32 Ti    0.00000   -0.01116   -1.64078
 33 O    -0.97947   -0.02758    0.27023
 34 O     0.97947   -0.02758    0.27023
 35 O     0.00000   -0.05276   -0.79935
 36 O    -0.00000    0.02237    0.00346
 37 Ti   -0.00000    0.03187   -0.01096
 38 Ti   -0.00000    0.05185   -0.05241
 39 O     0.01099   -0.04240    0.02895
 40 O    -0.01099   -0.04240    0.02895
 41 O    -0.00000    0.01534   -0.08115
 42 O    -0.00000    0.06608    0.08507
 43 Ti    0.00000   -0.07661   -0.03976
 44 Ti   -0.00000    0.04917    0.02904
 45 O     0.02401   -0.01803    0.00687
 46 O    -0.02401   -0.01803    0.00687
 47 O    -0.00000    0.03165   -0.00072
 48 O     0.00000   -0.00085    2.34335
 49 Ti    0.00000   -0.00088   -3.84749
 50 Ti    0.00000   -0.00021    2.87158
 51 O    -2.45767    0.00002   -0.90862
 52 O     2.45767    0.00002   -0.90862
 53 O     0.00000   -0.00687    1.65416
 54 O     0.00000   -0.00327   -1.39315
 55 Ti   -0.00000    0.00342    1.90812
 56 Ti    0.00000   -0.00698   -1.63935
 57 O    -0.98436   -0.02341    0.27544
 58 O     0.98436   -0.02341    0.27544
 59 O     0.00000   -0.04801   -0.80619
 60 O     0.00000   -0.02722   -0.02337
 61 Ti   -0.00000    0.00713   -0.02537
 62 Ti    0.00000   -0.03150   -0.06468
 63 O     0.02195   -0.02153    0.04339
 64 O    -0.02195   -0.02153    0.04339
 65 O    -0.00000    0.04556   -0.01370
 66 O    -0.00000    0.08442    0.04546
 67 Ti    0.00000   -0.07041   -0.04965
 68 Ti    0.00000   -0.06435   -0.03660
 69 O     0.03161   -0.00498    0.07460
 70 O    -0.03161   -0.00498    0.07460
 71 O    -0.00000    0.04748   -0.00514
 72 O    -0.00000    0.30389   -0.05288
 73 N     0.00000   -0.51727   -0.04341
 74 O     0.00000   -0.12392    0.27495
 75 N    -0.00000    0.30689   -0.17983

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.454148   16.697732    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.042261   17.887711    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.456850   18.140366    ( 0.0000,  0.0000,  0.0000)
  15 O      1.300429   -0.029709   17.990950    ( 0.0000,  0.0000,  0.0000)
  16 O      5.256920   -0.029709   17.990950    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.435538   19.309301    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.465016   20.009964    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.128023   21.545617    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.433717   21.135272    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507815   -0.066190   21.494633    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049534   -0.066190   21.494633    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.402499   22.630647    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.432378   16.698100    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.937885   17.885348    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.434619   18.140239    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302193    2.952622   17.993946    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255157    2.952622   17.993946    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.420312   19.317152    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.450859   20.007758    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.855994   21.541551    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.410489   21.134946    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506061    2.917648   21.501402    ( 0.0000,  0.0000,  0.0000)
  46 O      2.051288    2.917648   21.501402    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.381639   22.631445    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.419242   16.698167    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.923238   17.884613    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420992   18.140830    ( 0.0000,  0.0000,  0.0000)
  63 O      1.300924    5.932856   17.990971    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256425    5.932856   17.990971    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.401373   19.310012    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.433175   20.013564    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.838167   21.544041    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.395650   21.133683    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506662    5.897109   21.494038    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050688    5.897109   21.494038    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.364945   22.630521    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.021412   25.664300    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.905976   24.914054    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.502983   24.948601    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.695866   25.787942    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:52:06  -2.44   +inf  -622.260731    3      1      
iter:   2  08:54:37  -3.04  -3.55  -622.269118    3      1      
iter:   3  08:57:08  -3.38  -3.61  -622.269671    2      1      
iter:   4  08:59:37  -3.52  -3.66  -622.269514    2      1      
iter:   5  09:02:06  -3.89  -3.82  -622.269559    2      1      
iter:   6  09:04:35  -4.07  -3.90  -622.269107    2      1      
iter:   7  09:07:05  -4.24  -4.14  -622.269100    2      1      
iter:   8  09:09:34  -4.59  -4.30  -622.269206    2      1      
iter:   9  09:12:05  -4.80  -4.46  -622.269193    2      1      
iter:  10  09:14:36  -5.06  -4.53  -622.269074    2      1      
iter:  11  09:17:06  -5.25  -4.66  -622.269130    2      1      
iter:  12  09:19:38  -5.57  -4.78  -622.269247    2      1      
iter:  13  09:22:08  -5.83  -4.79  -622.269235    2      1      
iter:  14  09:24:38  -6.05  -4.87  -622.269199    2      1      
iter:  15  09:27:02  -6.23  -5.23  -622.269240    1      1      
iter:  16  09:29:28  -6.48  -5.27  -622.269244    2      1      
iter:  17  09:31:51  -6.64  -5.21  -622.269236    2      1      
iter:  18  09:34:15  -6.74  -5.33  -622.269228    2      1      
iter:  19  09:36:38  -6.90  -5.42  -622.269228    1      1      
iter:  20  09:39:02  -7.02  -5.40  -622.269225    2      1      
iter:  21  09:41:26  -7.23  -5.39  -622.269218    2      1      
iter:  22  09:43:42  -7.52  -5.51  -622.269217    2      1      

Converged after 22 iterations.

Dipole moment: (-53.305582, -16.189470, 0.602095) |e|*Ang

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

Kinetic:       +666.861649
Potential:     -827.290364
External:        +0.000000
XC:            -493.906294
Entropy (-ST):   -0.253748
Local:          +32.192665
--------------------------
Free energy:   -622.396091
Extrapolated:  -622.269217

Fermi level: -5.40475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.38038    0.22221
  0   298     -5.52539    0.17104
  0   299     -5.26030    0.04241
  0   300     -5.16831    0.01910

  1   297     -6.40709    0.44442
  1   298     -5.51971    0.33753
  1   299     -5.25940    0.08421
  1   300     -4.95535    0.00491



Forces in eV/Ang:
  0 O     0.00000   -0.00116    2.34295
  1 Ti   -0.00000    0.00177   -3.84704
  2 Ti   -0.00000    0.00002    2.87411
  3 O    -2.45747   -0.00029   -0.90875
  4 O     2.45747   -0.00029   -0.90875
  5 O     0.00000   -0.00721    1.65033
  6 O     0.00000   -0.00411   -1.39715
  7 Ti    0.00000   -0.00279    1.91168
  8 Ti    0.00000   -0.00624   -1.65576
  9 O    -0.98531   -0.02579    0.27420
 10 O     0.98531   -0.02579    0.27420
 11 O     0.00000   -0.04226   -0.80254
 12 O     0.00000   -0.01059   -0.00318
 13 Ti   -0.00000    0.00398   -0.01668
 14 Ti    0.00000   -0.04091   -0.08570
 15 O     0.05256   -0.04059    0.03921
 16 O    -0.05256   -0.04059    0.03921
 17 O    -0.00000    0.05508    0.04409
 18 O    -0.00000    0.09554    0.11004
 19 Ti    0.00000   -0.04910   -0.06821
 20 Ti    0.00000   -0.04359    0.03753
 21 O    -0.01672   -0.00549    0.07048
 22 O     0.01672   -0.00549    0.07048
 23 O    -0.00000    0.05977    0.00459
 24 O     0.00000   -0.00077    2.34301
 25 Ti   -0.00000    0.00102   -3.84654
 26 Ti    0.00000   -0.00036    2.87409
 27 O    -2.45752   -0.00015   -0.90879
 28 O     2.45752   -0.00015   -0.90879
 29 O     0.00000   -0.00738    1.65065
 30 O     0.00000   -0.00311   -1.39741
 31 Ti   -0.00000    0.00294    1.91062
 32 Ti    0.00000   -0.01147   -1.64757
 33 O    -0.98369   -0.02725    0.27179
 34 O     0.98369   -0.02725    0.27179
 35 O     0.00000   -0.05306   -0.81422
 36 O    -0.00000    0.04627   -0.00648
 37 Ti   -0.00000    0.03073    0.01084
 38 Ti   -0.00000    0.08272   -0.10251
 39 O     0.03572   -0.04817    0.02228
 40 O    -0.03572   -0.04817    0.02228
 41 O     0.00000   -0.00847   -0.15151
 42 O    -0.00000    0.05446    0.18180
 43 Ti    0.00000   -0.07346   -0.03919
 44 Ti   -0.00000    0.04680    0.03904
 45 O     0.05457   -0.07109   -0.01454
 46 O    -0.05457   -0.07109   -0.01454
 47 O    -0.00000    0.04479   -0.02501
 48 O     0.00000   -0.00103    2.34315
 49 Ti   -0.00000    0.00041   -3.84732
 50 Ti    0.00000   -0.00012    2.87357
 51 O    -2.45746    0.00002   -0.90872
 52 O     2.45746    0.00002   -0.90872
 53 O     0.00000   -0.00710    1.65210
 54 O     0.00000   -0.00304   -1.39620
 55 Ti    0.00000   -0.00317    1.91562
 56 Ti    0.00000   -0.00618   -1.65538
 57 O    -0.98700   -0.02535    0.27600
 58 O     0.98700   -0.02535    0.27600
 59 O     0.00000   -0.04596   -0.80540
 60 O     0.00000   -0.01477   -0.00265
 61 Ti    0.00000   -0.03428    0.00344
 62 Ti    0.00000   -0.04342   -0.07573
 63 O     0.05657   -0.01051    0.03705
 64 O    -0.05657   -0.01051    0.03705
 65 O    -0.00000    0.04482   -0.01342
 66 O    -0.00000    0.08515    0.06610
 67 Ti    0.00000   -0.06981   -0.04449
 68 Ti    0.00000   -0.06235   -0.02862
 69 O     0.03618    0.03218    0.07797
 70 O    -0.03618    0.03218    0.07797
 71 O    -0.00000    0.03272    0.01285
 72 O    -0.00000    0.11606    0.05283
 73 N     0.00000   -0.30561   -0.10491
 74 O     0.00000   -0.13768    0.32256
 75 N    -0.00000    0.35663   -0.26154

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.452561   16.696867    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.041612   17.886411    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.456996   18.139282    ( 0.0000,  0.0000,  0.0000)
  15 O      1.300633   -0.030703   17.993028    ( 0.0000,  0.0000,  0.0000)
  16 O      5.256716   -0.030703   17.993028    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.439599   19.309143    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.468708   20.010361    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.129135   21.544776    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.434742   21.135770    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507591   -0.066653   21.495662    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049758   -0.066653   21.495662    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.407417   22.630669    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.432752   16.698218    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.939207   17.885124    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435491   18.139740    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302427    2.951741   17.995028    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254922    2.951741   17.995028    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.422687   19.315755    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.454997   20.008676    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.854892   21.540234    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.412229   21.135520    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506267    2.918627   21.501742    ( 0.0000,  0.0000,  0.0000)
  46 O      2.051083    2.918627   21.501742    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.383791   22.631453    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.418225   16.696008    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.924583   17.883457    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420627   18.139509    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301022    5.932121   17.992540    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256328    5.932121   17.992540    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.403702   19.308660    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.436703   20.014997    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.836819   21.542894    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.394653   21.132639    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507205    5.896739   21.496939    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050145    5.896739   21.496939    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.367985   22.630281    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.028271   25.678588    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.891313   24.904744    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.504523   24.949815    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.691898   25.779026    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:49:12  -2.39   +inf  -622.253786    4      1      
iter:   2  09:51:42  -2.90  -3.20  -622.286138    3      1      
iter:   3  09:54:12  -3.27  -3.49  -622.280950    3      1      
iter:   4  09:56:42  -3.43  -3.59  -622.273273    3      1      
iter:   5  09:59:11  -3.71  -3.67  -622.288891    3      1      
iter:   6  10:01:40  -4.01  -3.65  -622.290576    3      1      
iter:   7  10:04:09  -4.22  -3.63  -622.285942    3      1      
iter:   8  10:06:38  -4.32  -3.83  -622.276581    3      1      
iter:   9  10:09:07  -4.74  -4.17  -622.279483    3      1      
iter:  10  10:11:38  -4.91  -4.34  -622.278419    3      1      
iter:  11  10:14:09  -5.20  -4.41  -622.278380    2      1      
iter:  12  10:16:41  -5.47  -4.58  -622.278366    2      1      
iter:  13  10:19:10  -5.73  -4.65  -622.278271    2      1      
iter:  14  10:21:39  -6.03  -4.78  -622.278261    2      1      
iter:  15  10:24:09  -6.34  -4.83  -622.278333    2      1      
iter:  16  10:26:39  -6.51  -4.98  -622.278370    2      1      
iter:  17  10:29:08  -6.86  -5.35  -622.278332    2      1      
iter:  18  10:31:37  -7.14  -5.46  -622.278333    1      1      
iter:  19  10:34:04  -7.28  -5.47  -622.278337    1      1      
iter:  20  10:36:26  -7.50  -5.51  -622.278339    2      1      

Converged after 20 iterations.

Dipole moment: (-53.305207, -15.925730, 0.610474) |e|*Ang

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

Kinetic:       +667.061254
Potential:     -827.450649
External:        +0.000000
XC:            -493.952165
Entropy (-ST):   -0.254531
Local:          +32.190487
--------------------------
Free energy:   -622.405604
Extrapolated:  -622.278339

Fermi level: -5.39065

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.37277    0.22221
  0   298     -5.51230    0.17143
  0   299     -5.24338    0.04145
  0   300     -5.15978    0.02009

  1   297     -6.39949    0.44443
  1   298     -5.50659    0.33832
  1   299     -5.24251    0.08232
  1   300     -4.94742    0.00522



Forces in eV/Ang:
  0 O     0.00000   -0.00085    2.34275
  1 Ti   -0.00000    0.00110   -3.84722
  2 Ti    0.00000   -0.00013    2.86972
  3 O    -2.45665   -0.00025   -0.90829
  4 O     2.45665   -0.00025   -0.90829
  5 O     0.00000   -0.00717    1.65075
  6 O     0.00000   -0.00416   -1.38928
  7 Ti    0.00000   -0.00044    1.89792
  8 Ti    0.00000   -0.00793   -1.65839
  9 O    -0.98044   -0.02598    0.27339
 10 O     0.98044   -0.02598    0.27339
 11 O     0.00000   -0.04404   -0.79159
 12 O    -0.00000    0.01293   -0.00335
 13 Ti   -0.00000    0.00992    0.00533
 14 Ti    0.00000   -0.03699   -0.05831
 15 O     0.05144   -0.03523    0.01978
 16 O    -0.05144   -0.03523    0.01978
 17 O    -0.00000    0.02593    0.02878
 18 O    -0.00000    0.10032    0.09836
 19 Ti    0.00000   -0.02615   -0.05142
 20 Ti    0.00000   -0.05075    0.03345
 21 O    -0.02688   -0.00156    0.06089
 22 O     0.02688   -0.00156    0.06089
 23 O     0.00000   -0.00416    0.00559
 24 O     0.00000   -0.00095    2.34298
 25 Ti   -0.00000    0.00032   -3.84788
 26 Ti    0.00000   -0.00025    2.86968
 27 O    -2.45656   -0.00012   -0.90825
 28 O     2.45656   -0.00012   -0.90825
 29 O     0.00000   -0.00742    1.65330
 30 O     0.00000   -0.00312   -1.38965
 31 Ti   -0.00000    0.00376    1.89968
 32 Ti    0.00000   -0.01038   -1.65329
 33 O    -0.98153   -0.02645    0.27345
 34 O     0.98153   -0.02645    0.27345
 35 O     0.00000   -0.05181   -0.80378
 36 O    -0.00000    0.05345   -0.02257
 37 Ti   -0.00000    0.01526    0.03314
 38 Ti   -0.00000    0.06089   -0.08162
 39 O     0.02785   -0.03523    0.00959
 40 O    -0.02785   -0.03523    0.00959
 41 O     0.00000   -0.00613   -0.13369
 42 O    -0.00000    0.03815    0.16667
 43 Ti    0.00000   -0.04933   -0.02795
 44 Ti   -0.00000    0.01196    0.01823
 45 O     0.03392   -0.07233   -0.02074
 46 O    -0.03392   -0.07233   -0.02074
 47 O    -0.00000    0.04570   -0.02837
 48 O     0.00000   -0.00117    2.34276
 49 Ti   -0.00000    0.00179   -3.84806
 50 Ti    0.00000   -0.00004    2.86929
 51 O    -2.45657   -0.00007   -0.90823
 52 O     2.45657   -0.00007   -0.90823
 53 O     0.00000   -0.00739    1.65030
 54 O     0.00000   -0.00304   -1.38822
 55 Ti    0.00000   -0.00595    1.90216
 56 Ti    0.00000   -0.00514   -1.66298
 57 O    -0.98280   -0.02753    0.27565
 58 O     0.98280   -0.02753    0.27565
 59 O     0.00000   -0.04642   -0.78877
 60 O    -0.00000    0.00188    0.01230
 61 Ti    0.00000   -0.05215    0.02637
 62 Ti    0.00000   -0.02607   -0.04214
 63 O     0.05061    0.00031    0.02098
 64 O    -0.05061    0.00031    0.02098
 65 O    -0.00000    0.02939   -0.01138
 66 O    -0.00000    0.06269    0.02617
 67 Ti    0.00000   -0.05243   -0.01643
 68 Ti    0.00000   -0.01955   -0.01014
 69 O     0.00696    0.04233    0.05850
 70 O    -0.00696    0.04233    0.05850
 71 O    -0.00000    0.01202    0.01680
 72 O     0.00000   -0.00446    0.02658
 73 N     0.00000   -0.17500   -0.03578
 74 O    -0.00000    0.03971    0.14202
 75 N    -0.00000    0.16835   -0.11545

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.452018   16.696361    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.041062   17.885811    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.456185   18.137439    ( 0.0000,  0.0000,  0.0000)
  15 O      1.301692   -0.032116   17.994770    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255657   -0.032116   17.994770    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.442460   19.309888    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.473130   20.012534    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.129938   21.543135    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.433857   21.137106    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506945   -0.066898   21.498201    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050405   -0.066898   21.498201    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.410235   22.630783    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.434433   16.697733    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.940323   17.885765    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437241   18.137788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302885    2.950373   17.995970    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254465    2.950373   17.995970    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.424070   19.312076    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.458210   20.012475    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.853382   21.538810    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.413358   21.136185    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506966    2.917711   21.501433    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050383    2.917711   21.501433    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.386532   22.630814    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.417674   16.695187    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.924222   17.883499    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419912   18.137673    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302062    5.931704   17.994251    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255287    5.931704   17.994251    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.406051   19.307809    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.440278   20.016010    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.835321   21.541617    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.393650   21.131942    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507568    5.897471   21.499853    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049781    5.897471   21.499853    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.370395   22.630096    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.031181   25.685829    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.883982   24.903093    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.504899   24.948684    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.690567   25.773276    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:44:42  -2.82   +inf  -622.258972    4      1      
iter:   2  10:47:13  -3.31  -3.15  -622.293182    3      1      
iter:   3  10:49:44  -3.85  -3.49  -622.286039    3      1      
iter:   4  10:52:14  -4.01  -3.61  -622.277446    3      1      
iter:   5  10:54:43  -4.08  -3.66  -622.293658    3      1      
iter:   6  10:57:13  -4.45  -3.66  -622.292063    2      1      
iter:   7  10:59:42  -4.57  -3.73  -622.283341    3      1      
iter:   8  11:02:13  -4.90  -4.08  -622.283248    2      1      
iter:   9  11:04:43  -5.11  -4.24  -622.282675    3      1      
iter:  10  11:07:13  -5.45  -4.43  -622.282149    2      1      
iter:  11  11:09:45  -5.70  -4.51  -622.282517    2      1      
iter:  12  11:12:15  -6.00  -4.67  -622.282210    2      1      
iter:  13  11:14:45  -6.19  -4.77  -622.282250    2      1      
iter:  14  11:17:17  -6.51  -4.85  -622.282253    2      1      
iter:  15  11:19:46  -6.70  -5.00  -622.282183    2      1      
iter:  16  11:22:16  -6.90  -5.11  -622.282230    2      1      
iter:  17  11:24:46  -7.29  -5.45  -622.282226    2      1      
iter:  18  11:27:17  -7.38  -5.50  -622.282230    2      1      
iter:  19  11:29:42  -7.65  -5.68  -622.282234    2      1      

Converged after 19 iterations.

Dipole moment: (-53.305351, -15.658442, 0.614217) |e|*Ang

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

Kinetic:       +667.044015
Potential:     -827.430599
External:        +0.000000
XC:            -493.958587
Entropy (-ST):   -0.256422
Local:          +32.191149
--------------------------
Free energy:   -622.410445
Extrapolated:  -622.282234

Fermi level: -5.38081

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.36947    0.22221
  0   298     -5.50196    0.17124
  0   299     -5.23254    0.04112
  0   300     -5.15577    0.02118

  1   297     -6.39615    0.44443
  1   298     -5.49626    0.33792
  1   299     -5.23169    0.08166
  1   300     -4.94387    0.00556



Forces in eV/Ang:
  0 O     0.00000   -0.00070    2.34263
  1 Ti   -0.00000    0.00061   -3.84768
  2 Ti    0.00000   -0.00025    2.86353
  3 O    -2.45571   -0.00017   -0.90756
  4 O     2.45571   -0.00017   -0.90756
  5 O     0.00000   -0.00708    1.65177
  6 O     0.00000   -0.00345   -1.37792
  7 Ti   -0.00000    0.00001    1.88102
  8 Ti    0.00000   -0.00961   -1.65261
  9 O    -0.97418   -0.02586    0.27280
 10 O     0.97418   -0.02586    0.27280
 11 O     0.00000   -0.04592   -0.77422
 12 O    -0.00000    0.02396   -0.00324
 13 Ti   -0.00000    0.00803    0.01891
 14 Ti    0.00000   -0.01635   -0.00745
 15 O     0.02173   -0.02078    0.00488
 16 O    -0.02173   -0.02078    0.00488
 17 O     0.00000   -0.00026    0.00165
 18 O    -0.00000    0.06443    0.03224
 19 Ti    0.00000   -0.01911   -0.01052
 20 Ti    0.00000   -0.03766    0.02111
 21 O    -0.02696   -0.00962    0.04232
 22 O     0.02696   -0.00962    0.04232
 23 O     0.00000   -0.05614    0.00639
 24 O     0.00000   -0.00107    2.34289
 25 Ti   -0.00000    0.00015   -3.84883
 26 Ti    0.00000   -0.00012    2.86344
 27 O    -2.45556   -0.00009   -0.90749
 28 O     2.45556   -0.00009   -0.90749
 29 O     0.00000   -0.00733    1.65475
 30 O     0.00000   -0.00335   -1.37796
 31 Ti   -0.00000    0.00054    1.88196
 32 Ti    0.00000   -0.00857   -1.65300
 33 O    -0.97614   -0.02536    0.27469
 34 O     0.97614   -0.02536    0.27469
 35 O     0.00000   -0.05004   -0.77791
 36 O    -0.00000    0.03269   -0.02616
 37 Ti    0.00000   -0.00421    0.04175
 38 Ti   -0.00000    0.01202   -0.01745
 39 O     0.00263   -0.01368   -0.00176
 40 O    -0.00263   -0.01368   -0.00176
 41 O    -0.00000    0.00778   -0.04920
 42 O    -0.00000    0.01394    0.04531
 43 Ti    0.00000   -0.02406   -0.00902
 44 Ti    0.00000   -0.02685   -0.01408
 45 O    -0.00865   -0.02996   -0.01835
 46 O     0.00865   -0.02996   -0.01835
 47 O    -0.00000    0.02671   -0.01143
 48 O     0.00000   -0.00119    2.34254
 49 Ti   -0.00000    0.00245   -3.84856
 50 Ti    0.00000   -0.00003    2.86340
 51 O    -2.45562   -0.00019   -0.90751
 52 O     2.45562   -0.00019   -0.90751
 53 O     0.00000   -0.00755    1.65008
 54 O     0.00000   -0.00351   -1.37736
 55 Ti    0.00000   -0.00295    1.88209
 56 Ti    0.00000   -0.00470   -1.65676
 57 O    -0.97569   -0.02859    0.27463
 58 O     0.97569   -0.02859    0.27463
 59 O     0.00000   -0.04842   -0.77045
 60 O    -0.00000    0.01274    0.01365
 61 Ti    0.00000   -0.03876    0.03121
 62 Ti   -0.00000    0.00438    0.00615
 63 O     0.01411    0.00164    0.00848
 64 O    -0.01411    0.00164    0.00848
 65 O    -0.00000    0.00922   -0.00767
 66 O    -0.00000    0.01268   -0.03913
 67 Ti    0.00000   -0.03124    0.01564
 68 Ti   -0.00000    0.02178    0.01072
 69 O    -0.03343    0.01957    0.02712
 70 O     0.03343    0.01957    0.02712
 71 O    -0.00000    0.00144    0.00742
 72 O     0.00000   -0.10870    0.09619
 73 N     0.00000   -0.06650   -0.10167
 74 O    -0.00000    0.14371    0.02057
 75 N    -0.00000    0.06357   -0.00703

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.451959   16.695838    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.040212   17.885355    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.455318   18.136266    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302604   -0.033420   17.996379    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254746   -0.033420   17.996379    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.445260   19.310444    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477485   20.014659    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.130031   21.542284    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.433009   21.138748    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506311   -0.066821   21.500560    ( 0.0000,  0.0000,  0.0000)
  22 O      2.051039   -0.066821   21.500560    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.411668   22.631204    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.436771   16.696850    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.941512   17.886874    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438935   18.135962    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302842    2.949346   17.996881    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254508    2.949346   17.996881    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.425282   19.308824    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.460769   20.016141    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.852509   21.537629    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.414726   21.136982    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507167    2.916839   21.501526    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050183    2.916839   21.501526    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.389842   22.630494    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.417481   16.694918    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.923544   17.883935    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419574   18.136497    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302897    5.931609   17.995570    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254452    5.931609   17.995570    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.408021   19.306992    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443118   20.016026    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.834443   21.540923    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.393951   21.131201    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507375    5.898766   21.502503    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049974    5.898766   21.502503    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.373124   22.630205    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.033548   25.697899    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.878021   24.902616    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.504917   24.945272    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.687365   25.764407    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:14:10  -2.77   +inf  -622.287671    3      1      
iter:   2  12:16:40  -3.38  -3.51  -622.284034    3      1      
iter:   3  12:19:08  -3.62  -3.58  -622.282164    3      1      
iter:   4  12:21:37  -3.87  -3.73  -622.283358    2      1      
iter:   5  12:24:06  -4.22  -3.83  -622.281413    2      1      
iter:   6  12:26:35  -4.54  -4.00  -622.283282    3      1      
iter:   7  12:29:05  -4.66  -4.07  -622.282891    2      1      
iter:   8  12:31:34  -5.04  -4.35  -622.282728    2      1      
iter:   9  12:34:05  -5.31  -4.43  -622.282674    2      1      
iter:  10  12:36:35  -5.57  -4.51  -622.282546    2      1      
iter:  11  12:39:06  -5.87  -4.67  -622.282585    2      1      
iter:  12  12:41:36  -6.08  -4.83  -622.282680    2      1      
iter:  13  12:44:05  -6.31  -5.04  -622.282626    2      1      
iter:  14  12:46:35  -6.60  -5.19  -622.282627    2      1      
iter:  15  12:49:04  -6.94  -5.39  -622.282630    2      1      
iter:  16  12:51:34  -7.20  -5.43  -622.282628    2      1      
iter:  17  12:54:04  -7.39  -5.57  -622.282616    2      1      
iter:  18  12:56:34  -7.72  -5.81  -622.282611    2      1      

Converged after 18 iterations.

Dipole moment: (-53.305497, -15.498379, 0.606244) |e|*Ang

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

Kinetic:       +666.556540
Potential:     -827.038095
External:        +0.000000
XC:            -493.865333
Entropy (-ST):   -0.257147
Local:          +32.192851
--------------------------
Free energy:   -622.411185
Extrapolated:  -622.282611

Fermi level: -5.38637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.37694    0.22221
  0   298     -5.50708    0.17106
  0   299     -5.23817    0.04114
  0   300     -5.16335    0.02157

  1   297     -6.40355    0.44443
  1   298     -5.50143    0.33761
  1   299     -5.23734    0.08172
  1   300     -4.95158    0.00567



Forces in eV/Ang:
  0 O     0.00000   -0.00063    2.34250
  1 Ti   -0.00000    0.00024   -3.84815
  2 Ti    0.00000   -0.00033    2.85916
  3 O    -2.45585   -0.00006   -0.90712
  4 O     2.45585   -0.00006   -0.90712
  5 O     0.00000   -0.00698    1.65133
  6 O     0.00000   -0.00246   -1.37066
  7 Ti    0.00000   -0.00133    1.87017
  8 Ti    0.00000   -0.01069   -1.64669
  9 O    -0.96916   -0.02547    0.27179
 10 O     0.96916   -0.02547    0.27179
 11 O     0.00000   -0.04718   -0.76028
 12 O    -0.00000    0.03427    0.00333
 13 Ti    0.00000   -0.00086    0.02613
 14 Ti   -0.00000    0.00411    0.03000
 15 O    -0.00389   -0.00098   -0.00657
 16 O     0.00389   -0.00098   -0.00657
 17 O     0.00000   -0.01832   -0.01103
 18 O     0.00000   -0.00759   -0.04072
 19 Ti    0.00000   -0.01920    0.02196
 20 Ti    0.00000   -0.01808    0.00404
 21 O    -0.02147   -0.01513    0.02022
 22 O     0.02147   -0.01513    0.02022
 23 O     0.00000   -0.07391   -0.00115
 24 O     0.00000   -0.00117    2.34269
 25 Ti   -0.00000    0.00029   -3.84944
 26 Ti    0.00000   -0.00000    2.85899
 27 O    -2.45570   -0.00007   -0.90704
 28 O     2.45570   -0.00007   -0.90704
 29 O     0.00000   -0.00718    1.65382
 30 O     0.00000   -0.00382   -1.37024
 31 Ti    0.00000   -0.00337    1.86858
 32 Ti    0.00000   -0.00644   -1.65097
 33 O    -0.97117   -0.02444    0.27527
 34 O     0.97117   -0.02444    0.27527
 35 O     0.00000   -0.04905   -0.75559
 36 O     0.00000   -0.00338   -0.01588
 37 Ti    0.00000   -0.02103    0.03788
 38 Ti    0.00000   -0.02611    0.03546
 39 O    -0.00972    0.00455   -0.01146
 40 O     0.00972    0.00455   -0.01146
 41 O    -0.00000    0.01200    0.03074
 42 O     0.00000   -0.02119   -0.08371
 43 Ti    0.00000   -0.00740    0.01795
 44 Ti    0.00000   -0.05384   -0.03886
 45 O    -0.03139    0.00970   -0.01533
 46 O     0.03139    0.00970   -0.01533
 47 O     0.00000   -0.01664    0.00510
 48 O     0.00000   -0.00113    2.34231
 49 Ti   -0.00000    0.00266   -3.84883
 50 Ti    0.00000   -0.00005    2.85938
 51 O    -2.45579   -0.00032   -0.90709
 52 O     2.45579   -0.00032   -0.90709
 53 O     0.00000   -0.00754    1.64895
 54 O     0.00000   -0.00395   -1.37085
 55 Ti   -0.00000    0.00248    1.86781
 56 Ti    0.00000   -0.00509   -1.64717
 57 O    -0.96926   -0.02868    0.27259
 58 O     0.96926   -0.02868    0.27259
 59 O     0.00000   -0.04956   -0.76074
 60 O    -0.00000    0.02214    0.01166
 61 Ti    0.00000   -0.01303    0.02780
 62 Ti   -0.00000    0.02283    0.04222
 63 O    -0.01647   -0.00257    0.00097
 64 O     0.01647   -0.00257    0.00097
 65 O     0.00000   -0.00625    0.00294
 66 O     0.00000   -0.03122   -0.07274
 67 Ti    0.00000   -0.00664    0.03645
 68 Ti   -0.00000    0.03800    0.03218
 69 O    -0.05450   -0.00780   -0.00440
 70 O     0.05450   -0.00780   -0.00440
 71 O     0.00000   -0.02276   -0.00450
 72 O    -0.00000    0.04951   -0.06288
 73 N     0.00000   -0.21573    0.03523
 74 O    -0.00000    0.20646   -0.07548
 75 N     0.00000   -0.00025    0.12043

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.452341   16.695626    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.039930   17.885287    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.455238   18.136537    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302528   -0.033582   17.996721    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254821   -0.033582   17.996721    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.446077   19.310175    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.478136   20.014400    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.129808   21.542873    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.432864   21.139067    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506168   -0.066711   21.500871    ( 0.0000,  0.0000,  0.0000)
  22 O      2.051181   -0.066711   21.500871    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.410864   22.631393    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.437525   16.696266    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.941670   17.887406    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.439074   18.136009    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302341    2.949443   17.997024    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255009    2.949443   17.997024    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.425803   19.308707    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.460949   20.015807    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.852607   21.537440    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.414962   21.136733    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506641    2.917068   21.501323    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050708    2.917068   21.501323    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.390492   22.630846    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.417764   16.695081    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.923302   17.884139    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419928   18.137001    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302669    5.931731   17.995592    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254681    5.931731   17.995592    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.408220   19.306750    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443093   20.014983    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.834562   21.541591    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.395007   21.131011    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506661    5.899218   21.502948    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050688    5.899218   21.502948    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.373919   22.630440    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.035016   25.704520    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.871439   24.901251    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.508130   24.945491    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.684373   25.757768    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:03:40  -3.13   +inf  -622.279668    3      1      
iter:   2  13:06:11  -3.69  -3.98  -622.282700    3      1      
iter:   3  13:08:41  -4.00  -4.05  -622.282862    2      1      
iter:   4  13:11:10  -4.10  -4.10  -622.282976    2      1      
iter:   5  13:13:40  -4.53  -4.31  -622.283093    2      1      
iter:   6  13:16:09  -4.71  -4.35  -622.283103    2      1      
iter:   7  13:18:38  -4.85  -4.47  -622.283156    2      1      
iter:   8  13:21:08  -5.17  -4.74  -622.283197    2      1      
iter:   9  13:23:38  -5.43  -4.94  -622.283186    2      1      
iter:  10  13:26:08  -5.68  -4.93  -622.283166    2      1      
iter:  11  13:28:39  -5.85  -5.05  -622.283163    2      1      
iter:  12  13:31:08  -6.17  -5.17  -622.283192    2      1      
iter:  13  13:33:38  -6.26  -5.16  -622.283193    2      1      
iter:  14  13:36:07  -6.51  -5.05  -622.283173    2      1      
iter:  15  13:38:37  -6.71  -5.36  -622.283158    2      1      
iter:  16  13:41:07  -7.04  -5.53  -622.283164    2      1      
iter:  17  13:43:36  -7.18  -5.47  -622.283154    2      1      
iter:  18  13:46:02  -7.32  -5.48  -622.283147    2      1      
iter:  19  13:48:15  -7.46  -5.47  -622.283145    2      1      

Converged after 19 iterations.

Dipole moment: (-53.305319, -15.511513, 0.608950) |e|*Ang

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

Kinetic:       +666.668866
Potential:     -827.131740
External:        +0.000000
XC:            -493.885404
Entropy (-ST):   -0.257824
Local:          +32.194045
--------------------------
Free energy:   -622.412057
Extrapolated:  -622.283145

Fermi level: -5.38489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.37441    0.22221
  0   298     -5.50494    0.17080
  0   299     -5.23750    0.04141
  0   300     -5.16098    0.02140

  1   297     -6.40101    0.44443
  1   298     -5.49930    0.33708
  1   299     -5.23667    0.08226
  1   300     -4.94924    0.00563



Forces in eV/Ang:
  0 O     0.00000   -0.00069    2.34233
  1 Ti   -0.00000    0.00024   -3.84775
  2 Ti    0.00000   -0.00032    2.86012
  3 O    -2.45604   -0.00003   -0.90725
  4 O     2.45604   -0.00003   -0.90725
  5 O     0.00000   -0.00699    1.65046
  6 O     0.00000   -0.00222   -1.37186
  7 Ti    0.00000   -0.00368    1.87196
  8 Ti    0.00000   -0.01021   -1.64774
  9 O    -0.96955   -0.02513    0.27180
 10 O     0.96955   -0.02513    0.27180
 11 O     0.00000   -0.04721   -0.75916
 12 O    -0.00000    0.03459    0.01267
 13 Ti    0.00000   -0.00765    0.01879
 14 Ti   -0.00000    0.00696    0.01531
 15 O     0.00008    0.00614   -0.00728
 16 O    -0.00008    0.00614   -0.00728
 17 O     0.00000   -0.02038    0.00188
 18 O     0.00000   -0.01423   -0.01934
 19 Ti    0.00000   -0.02094    0.00896
 20 Ti    0.00000   -0.00878   -0.00832
 21 O    -0.01530   -0.01190    0.01775
 22 O     0.01530   -0.01190    0.01775
 23 O     0.00000   -0.04691   -0.00614
 24 O     0.00000   -0.00116    2.34245
 25 Ti   -0.00000    0.00061   -3.84874
 26 Ti   -0.00000    0.00001    2.86000
 27 O    -2.45594   -0.00009   -0.90720
 28 O     2.45594   -0.00009   -0.90720
 29 O     0.00000   -0.00712    1.65186
 30 O     0.00000   -0.00417   -1.37146
 31 Ti    0.00000   -0.00301    1.86919
 32 Ti    0.00000   -0.00555   -1.65039
 33 O    -0.97078   -0.02472    0.27493
 34 O     0.97078   -0.02472    0.27493
 35 O     0.00000   -0.04960   -0.75588
 36 O     0.00000   -0.01713   -0.00021
 37 Ti    0.00000   -0.02003    0.02359
 38 Ti    0.00000   -0.02063    0.02282
 39 O     0.00215    0.00372   -0.01178
 40 O    -0.00215    0.00372   -0.01178
 41 O    -0.00000    0.00837    0.02932
 42 O     0.00000   -0.02425   -0.05618
 43 Ti    0.00000   -0.01110    0.01809
 44 Ti    0.00000   -0.04355   -0.03492
 45 O    -0.01056    0.00587   -0.00937
 46 O     0.01056    0.00587   -0.00937
 47 O     0.00000   -0.03220    0.00253
 48 O     0.00000   -0.00105    2.34216
 49 Ti   -0.00000    0.00230   -3.84815
 50 Ti    0.00000   -0.00009    2.86047
 51 O    -2.45602   -0.00032   -0.90724
 52 O     2.45602   -0.00032   -0.90724
 53 O     0.00000   -0.00739    1.64833
 54 O     0.00000   -0.00377   -1.37240
 55 Ti   -0.00000    0.00442    1.87019
 56 Ti    0.00000   -0.00606   -1.64591
 57 O    -0.96930   -0.02787    0.27195
 58 O     0.96930   -0.02787    0.27195
 59 O     0.00000   -0.04858   -0.76519
 60 O    -0.00000    0.02293    0.01304
 61 Ti    0.00000   -0.00413    0.01765
 62 Ti   -0.00000    0.01222    0.02886
 63 O    -0.01008   -0.00525    0.00119
 64 O     0.01008   -0.00525    0.00119
 65 O     0.00000   -0.00278    0.01196
 66 O     0.00000   -0.02860   -0.03331
 67 Ti    0.00000   -0.00450    0.02342
 68 Ti   -0.00000    0.01577    0.03132
 69 O    -0.03230   -0.01242   -0.00567
 70 O     0.03230   -0.01242   -0.00567
 71 O     0.00000   -0.03808   -0.00212
 72 O    -0.00000    0.01221   -0.05639
 73 N     0.00000   -0.17562    0.02797
 74 O    -0.00000    0.18749   -0.11399
 75 N     0.00000   -0.01848    0.16022

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.453817   16.695518    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.039243   17.885310    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.455289   18.137293    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302689   -0.033558   17.997343    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254661   -0.033558   17.997343    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.447965   19.309804    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.479376   20.014347    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.128962   21.544058    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.433251   21.139310    ( 0.0000,  0.0000,  0.0000)
  21 O      4.505617   -0.066230   21.501396    ( 0.0000,  0.0000,  0.0000)
  22 O      2.051732   -0.066230   21.501396    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.409555   22.631691    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.438696   16.695442    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.942033   17.888806    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.439352   18.136143    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301821    2.949841   17.997155    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255528    2.949841   17.997155    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.427038   19.308907    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.460988   20.015247    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.853473   21.537542    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.415550   21.136200    ( 0.0000,  0.0000,  0.0000)
  45 O      4.505880    2.917706   21.501358    ( 0.0000,  0.0000,  0.0000)
  46 O      2.051470    2.917706   21.501358    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.391697   22.631466    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.418872   16.695590    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.923067   17.884812    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420655   18.138447    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302339    5.931997   17.995556    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255010    5.931997   17.995556    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.408823   19.306489    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442752   20.013290    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.835493   21.543093    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.397518   21.131079    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505149    5.900371   21.503713    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052201    5.900371   21.503713    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.375122   22.631183    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.039703   25.721140    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.856690   24.901471    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.514748   24.940899    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.675040   25.743282    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:53:42  -2.42   +inf  -622.300642    3      1      
iter:   2  13:56:12  -2.97  -3.42  -622.289922    3      1      
iter:   3  13:58:42  -3.22  -3.56  -622.276181    3      1      
iter:   4  14:01:10  -3.54  -3.66  -622.295927    3      1      
iter:   5  14:03:39  -3.73  -3.61  -622.293337    3      1      
iter:   6  14:06:09  -3.99  -3.67  -622.279241    3      1      
iter:   7  14:08:38  -4.17  -3.91  -622.284512    3      1      
iter:   8  14:11:08  -4.36  -4.12  -622.281254    3      1      
iter:   9  14:13:39  -4.68  -4.34  -622.283028    3      1      
iter:  10  14:16:09  -4.96  -4.45  -622.281917    3      1      
iter:  11  14:18:39  -5.16  -4.60  -622.282159    2      1      
iter:  12  14:21:10  -5.28  -4.65  -622.282168    2      1      
iter:  13  14:23:39  -5.35  -4.63  -622.282200    2      1      
iter:  14  14:26:09  -5.28  -4.67  -622.282182    2      1      
iter:  15  14:28:38  -5.45  -4.61  -622.282232    2      1      
iter:  16  14:31:09  -5.52  -4.62  -622.282237    2      1      
iter:  17  14:33:38  -5.58  -4.62  -622.282373    2      1      
iter:  18  14:36:08  -5.61  -4.56  -622.282390    2      1      
iter:  19  14:38:37  -5.74  -4.54  -622.282365    2      1      
iter:  20  14:41:07  -5.84  -4.59  -622.282306    2      1      
iter:  21  14:43:33  -6.25  -4.69  -622.282340    2      1      
iter:  22  14:45:48  -6.59  -4.69  -622.282291    2      1      
iter:  23  14:48:02  -6.57  -4.76  -622.282326    2      1      
iter:  24  14:50:16  -6.86  -4.79  -622.282293    2      1      
iter:  25  14:52:30  -6.69  -4.89  -622.282215    2      1      
iter:  26  14:54:43  -6.73  -4.97  -622.282209    2      1      
iter:  27  14:56:57  -7.28  -5.00  -622.282256    2      1      
iter:  28  14:59:11  -7.53  -5.17  -622.282259    2      1      

Converged after 28 iterations.

Dipole moment: (-53.305332, -15.665655, 0.604389) |e|*Ang

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

Kinetic:       +666.469891
Potential:     -826.982579
External:        +0.000000
XC:            -493.837508
Entropy (-ST):   -0.258143
Local:          +32.197008
--------------------------
Free energy:   -622.411331
Extrapolated:  -622.282259

Fermi level: -5.39315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.37855    0.22221
  0   298     -5.51213    0.17038
  0   299     -5.24775    0.04208
  0   300     -5.16589    0.02076

  1   297     -6.40512    0.44443
  1   298     -5.50657    0.33627
  1   299     -5.24693    0.08361
  1   300     -4.95388    0.00543



Forces in eV/Ang:
  0 O     0.00000   -0.00083    2.34230
  1 Ti   -0.00000    0.00040   -3.84669
  2 Ti    0.00000   -0.00026    2.86273
  3 O    -2.45706    0.00003   -0.90749
  4 O     2.45706    0.00003   -0.90749
  5 O     0.00000   -0.00693    1.64872
  6 O     0.00000   -0.00182   -1.37575
  7 Ti    0.00000   -0.00842    1.87814
  8 Ti    0.00000   -0.00820   -1.64649
  9 O    -0.97079   -0.02425    0.27196
 10 O     0.97079   -0.02425    0.27196
 11 O     0.00000   -0.04699   -0.75745
 12 O    -0.00000    0.02587    0.02868
 13 Ti    0.00000   -0.01956    0.00326
 14 Ti   -0.00000    0.01180   -0.00985
 15 O     0.00018    0.01843   -0.00668
 16 O    -0.00018    0.01843   -0.00668
 17 O     0.00000   -0.02812    0.02652
 18 O     0.00000   -0.03055    0.00800
 19 Ti    0.00000   -0.02382   -0.00929
 20 Ti   -0.00000    0.00550   -0.01995
 21 O     0.00883   -0.00565    0.01408
 22 O    -0.00883   -0.00565    0.01408
 23 O     0.00000   -0.00305   -0.01303
 24 O     0.00000   -0.00110    2.34226
 25 Ti   -0.00000    0.00122   -3.84694
 26 Ti   -0.00000    0.00001    2.86266
 27 O    -2.45704   -0.00013   -0.90750
 28 O     2.45704   -0.00013   -0.90750
 29 O     0.00000   -0.00699    1.64827
 30 O     0.00000   -0.00464   -1.37538
 31 Ti    0.00000   -0.00262    1.87254
 32 Ti    0.00000   -0.00520   -1.64572
 33 O    -0.97018   -0.02502    0.27373
 34 O     0.97018   -0.02502    0.27373
 35 O     0.00000   -0.05052   -0.75749
 36 O     0.00000   -0.03494    0.02863
 37 Ti    0.00000   -0.01487   -0.01031
 38 Ti    0.00000   -0.01093    0.00336
 39 O     0.01512    0.00000   -0.00989
 40 O    -0.01512    0.00000   -0.00989
 41 O    -0.00000    0.00105    0.01722
 42 O     0.00000   -0.02436   -0.00792
 43 Ti    0.00000   -0.01753    0.01629
 44 Ti    0.00000   -0.01665   -0.01132
 45 O     0.02244   -0.00614   -0.00340
 46 O    -0.02244   -0.00614   -0.00340
 47 O     0.00000   -0.05830   -0.00473
 48 O     0.00000   -0.00090    2.34218
 49 Ti   -0.00000    0.00146   -3.84656
 50 Ti    0.00000   -0.00016    2.86322
 51 O    -2.45709   -0.00032   -0.90752
 52 O     2.45709   -0.00032   -0.90752
 53 O     0.00000   -0.00701    1.64740
 54 O     0.00000   -0.00348   -1.37697
 55 Ti   -0.00000    0.00856    1.87704
 56 Ti    0.00000   -0.00755   -1.64217
 57 O    -0.96988   -0.02599    0.27106
 58 O     0.96988   -0.02599    0.27106
 59 O     0.00000   -0.04647   -0.77380
 60 O    -0.00000    0.01708    0.01529
 61 Ti   -0.00000    0.01110   -0.00464
 62 Ti    0.00000   -0.00827   -0.00075
 63 O    -0.00011   -0.00795    0.00284
 64 O     0.00011   -0.00795    0.00284
 65 O    -0.00000    0.00246    0.02541
 66 O     0.00000   -0.01732    0.04001
 67 Ti    0.00000   -0.01186    0.00119
 68 Ti    0.00000   -0.03486    0.02768
 69 O     0.01721   -0.02403   -0.00898
 70 O    -0.01721   -0.02403   -0.00898
 71 O     0.00000   -0.05720   -0.00518
 72 O     0.00000   -0.12777    0.07773
 73 N     0.00000   -0.00659   -0.12985
 74 O     0.00000   -0.13196    0.09678
 75 N    -0.00000    0.29855   -0.05642

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.455898   16.695245    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.038517   17.885234    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.455327   18.137855    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302946   -0.033746   17.998433    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254403   -0.033746   17.998433    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.450877   19.309143    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.481734   20.014112    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.128446   21.545474    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.433258   21.139474    ( 0.0000,  0.0000,  0.0000)
  21 O      4.504728   -0.065861   21.502590    ( 0.0000,  0.0000,  0.0000)
  22 O      2.052622   -0.065861   21.502590    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.407523   22.631909    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.440341   16.694012    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.942334   17.890739    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.439791   18.136287    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301036    2.950188   17.997350    ( 0.0000,  0.0000,  0.0000)
  40 O      5.256313    2.950188   17.997350    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.429336   19.308572    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.461614   20.014392    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.853897   21.537142    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.415947   21.134721    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504781    2.918608   21.500369    ( 0.0000,  0.0000,  0.0000)
  46 O      2.052569    2.918608   21.500369    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.392939   22.632347    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.420427   16.696129    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.922529   17.885565    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.421670   18.140389    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301833    5.932215   17.995730    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255517    5.932215   17.995730    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.409960   19.305961    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442659   20.010760    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.836051   21.545505    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.400668   21.131090    ( 0.0000,  0.0000,  0.0000)
  69 O      4.502830    5.901751   21.505265    ( 0.0000,  0.0000,  0.0000)
  70 O      2.054520    5.901751   21.505265    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.376738   22.632205    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.045005   25.744935    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.829119   24.896969    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.529670   24.939086    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.661699   25.720526    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:04:39  -1.97   +inf  -622.298994    3      1      
iter:   2  15:07:09  -2.52  -3.25  -622.288457    3      1      
iter:   3  15:09:41  -2.72  -3.36  -622.255548    4      1      
iter:   4  15:12:11  -3.15  -3.33  -622.266402    3      1      
iter:   5  15:14:40  -3.32  -3.52  -622.281940    3      1      
iter:   6  15:17:10  -3.43  -3.59  -622.287167    3      1      
iter:   7  15:19:40  -3.80  -3.54  -622.272414    3      1      
iter:   8  15:22:10  -4.03  -3.97  -622.273191    2      1      
iter:   9  15:24:40  -4.19  -4.07  -622.273545    2      1      
iter:  10  15:27:11  -4.50  -4.25  -622.270946    3      1      
iter:  11  15:29:42  -4.76  -4.36  -622.273656    3      1      
iter:  12  15:32:12  -4.89  -4.34  -622.271792    3      1      
iter:  13  15:34:43  -5.01  -4.48  -622.271910    2      1      
iter:  14  15:37:13  -5.22  -4.39  -622.271850    2      1      
iter:  15  15:39:43  -5.33  -4.50  -622.271781    2      1      
iter:  16  15:42:14  -5.46  -4.54  -622.271729    2      1      
iter:  17  15:44:43  -5.67  -4.58  -622.271718    1      1      
iter:  18  15:47:12  -5.54  -4.57  -622.271662    2      1      
iter:  19  15:49:41  -5.59  -4.54  -622.271677    2      1      
iter:  20  15:52:07  -5.50  -4.48  -622.271615    2      1      
iter:  21  15:54:31  -5.91  -4.43  -622.271770    2      1      
iter:  22  15:56:46  -5.76  -4.51  -622.271706    2      1      
iter:  23  15:59:00  -6.26  -4.46  -622.271750    2      1      
iter:  24  16:01:14  -6.23  -4.52  -622.271815    2      1      
iter:  25  16:03:28  -6.27  -4.58  -622.271766    2      1      
iter:  26  16:05:43  -5.96  -4.60  -622.271615    2      1      
iter:  27  16:07:58  -6.34  -4.93  -622.271631    2      1      
iter:  28  16:10:13  -6.62  -5.02  -622.271708    2      1      
iter:  29  16:12:27  -6.83  -5.26  -622.271728    2      1      
iter:  30  16:14:42  -6.88  -5.36  -622.271707    2      1      
iter:  31  16:16:57  -7.12  -5.49  -622.271712    2      1      
iter:  32  16:19:10  -7.31  -5.55  -622.271724    2      1      
iter:  33  16:21:24  -7.44  -5.64  -622.271727    2      1      

Converged after 33 iterations.

Dipole moment: (-53.305280, -15.757281, 0.599489) |e|*Ang

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

Kinetic:       +666.087528
Potential:     -826.701480
External:        +0.000000
XC:            -493.727908
Entropy (-ST):   -0.258840
Local:          +32.199553
--------------------------
Free energy:   -622.401147
Extrapolated:  -622.271727

Fermi level: -5.40295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.38302    0.22221
  0   298     -5.52040    0.16977
  0   299     -5.26010    0.04296
  0   300     -5.17134    0.01996

  1   297     -6.40956    0.44443
  1   298     -5.51496    0.33512
  1   299     -5.25930    0.08537
  1   300     -4.95908    0.00519



Forces in eV/Ang:
  0 O     0.00000   -0.00106    2.34207
  1 Ti   -0.00000    0.00057   -3.84571
  2 Ti    0.00000   -0.00015    2.86551
  3 O    -2.45821    0.00012   -0.90783
  4 O     2.45821    0.00012   -0.90783
  5 O     0.00000   -0.00688    1.64624
  6 O     0.00000   -0.00123   -1.38003
  7 Ti    0.00000   -0.01617    1.88450
  8 Ti    0.00000   -0.00527   -1.64553
  9 O    -0.97182   -0.02283    0.27186
 10 O     0.97182   -0.02283    0.27186
 11 O     0.00000   -0.04742   -0.75142
 12 O    -0.00000    0.01475    0.05185
 13 Ti    0.00000   -0.03461   -0.01688
 14 Ti   -0.00000    0.01855   -0.04454
 15 O     0.00020    0.03926   -0.00775
 16 O    -0.00020    0.03926   -0.00775
 17 O     0.00000   -0.03967    0.06482
 18 O     0.00000   -0.05477    0.04635
 19 Ti    0.00000   -0.02638   -0.03656
 20 Ti   -0.00000    0.02815   -0.03591
 21 O     0.04574    0.00827    0.00392
 22 O    -0.04574    0.00827    0.00392
 23 O    -0.00000    0.05706   -0.02136
 24 O     0.00000   -0.00101    2.34180
 25 Ti   -0.00000    0.00217   -3.84490
 26 Ti    0.00000    0.00000    2.86560
 27 O    -2.45833   -0.00021   -0.90791
 28 O     2.45833   -0.00021   -0.90791
 29 O     0.00000   -0.00681    1.64271
 30 O     0.00000   -0.00557   -1.37980
 31 Ti    0.00000   -0.00039    1.87510
 32 Ti    0.00000   -0.00475   -1.64030
 33 O    -0.96853   -0.02576    0.27160
 34 O     0.96853   -0.02576    0.27160
 35 O     0.00000   -0.05197   -0.75916
 36 O     0.00000   -0.05715    0.06890
 37 Ti    0.00000   -0.00525   -0.06125
 38 Ti   -0.00000    0.00304   -0.02403
 39 O     0.03455   -0.00357   -0.00764
 40 O    -0.03455   -0.00357   -0.00764
 41 O     0.00000   -0.01238    0.00376
 42 O     0.00000   -0.03077    0.06110
 43 Ti    0.00000   -0.02415    0.02007
 44 Ti   -0.00000    0.02379    0.02938
 45 O     0.07090   -0.02355    0.01215
 46 O    -0.07090   -0.02355    0.01215
 47 O     0.00000   -0.09473   -0.01325
 48 O     0.00000   -0.00066    2.34202
 49 Ti   -0.00000    0.00024   -3.84475
 50 Ti    0.00000   -0.00027    2.86630
 51 O    -2.45834   -0.00030   -0.90789
 52 O     2.45834   -0.00030   -0.90789
 53 O     0.00000   -0.00644    1.64588
 54 O     0.00000   -0.00282   -1.38241
 55 Ti   -0.00000    0.01392    1.88536
 56 Ti    0.00000   -0.01020   -1.63773
 57 O    -0.97022   -0.02301    0.26925
 58 O     0.97022   -0.02301    0.26925
 59 O     0.00000   -0.04301   -0.78463
 60 O    -0.00000    0.00940    0.02063
 61 Ti   -0.00000    0.03393   -0.03623
 62 Ti    0.00000   -0.03659   -0.04721
 63 O     0.01503   -0.01027    0.00300
 64 O    -0.01503   -0.01027    0.00300
 65 O    -0.00000    0.00727    0.04597
 66 O     0.00000   -0.00695    0.14279
 67 Ti    0.00000   -0.01751   -0.03062
 68 Ti    0.00000   -0.10788    0.02164
 69 O     0.08800   -0.03535   -0.01898
 70 O    -0.08800   -0.03535   -0.01898
 71 O     0.00000   -0.08633   -0.00766
 72 O     0.00000   -0.22572    0.20130
 73 N    -0.00000    0.18312   -0.27728
 74 O     0.00000   -0.52892    0.38654
 75 N    -0.00000    0.74189   -0.30339

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.456226   16.695761    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.039066   17.885532    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.455544   18.137400    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303094   -0.033471   17.998177    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254255   -0.033471   17.998177    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.450002   19.309627    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.481328   20.014225    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.129046   21.544660    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.433081   21.138911    ( 0.0000,  0.0000,  0.0000)
  21 O      4.504710   -0.066126   21.503069    ( 0.0000,  0.0000,  0.0000)
  22 O      2.052639   -0.066126   21.503069    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.407942   22.631445    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.439358   16.694657    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.941860   17.890426    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.439439   18.136534    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301672    2.949979   17.997031    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255678    2.949979   17.997031    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.429449   19.308572    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.461428   20.014195    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.853553   21.537395    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.414969   21.134286    ( 0.0000,  0.0000,  0.0000)
  45 O      4.505338    2.918438   21.499824    ( 0.0000,  0.0000,  0.0000)
  46 O      2.052011    2.918438   21.499824    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.391695   22.631818    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.420590   16.696160    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.922719   17.885529    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.421378   18.140077    ( 0.0000,  0.0000,  0.0000)
  63 O      1.301999    5.931937   17.996052    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255350    5.931937   17.996052    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.410263   19.306406    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442691   20.011647    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.835701   21.545237    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.399263   21.131870    ( 0.0000,  0.0000,  0.0000)
  69 O      4.503224    5.901072   21.504938    ( 0.0000,  0.0000,  0.0000)
  70 O      2.054125    5.901072   21.504938    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.375414   22.631756    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.041518   25.739846    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.832508   24.896657    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.527070   24.938886    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.668141   25.725499    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:26:52  -3.14   +inf  -622.265828    3      1      
iter:   2  16:29:22  -3.64  -3.53  -622.279825    3      1      
iter:   3  16:31:53  -4.04  -3.75  -622.277552    3      1      
iter:   4  16:34:22  -4.10  -3.86  -622.275987    3      1      
iter:   5  16:36:50  -4.62  -4.08  -622.278244    3      1      
iter:   6  16:39:19  -4.73  -4.12  -622.278107    2      1      
iter:   7  16:41:47  -4.75  -4.25  -622.277083    3      1      
iter:   8  16:44:17  -5.20  -4.48  -622.276912    2      1      
iter:   9  16:46:47  -5.33  -4.66  -622.277011    2      1      
iter:  10  16:49:17  -5.37  -4.74  -622.277009    2      1      
iter:  11  16:51:48  -5.59  -4.86  -622.276935    2      1      
iter:  12  16:54:18  -5.71  -4.94  -622.276920    2      1      
iter:  13  16:56:48  -5.99  -4.96  -622.276962    2      1      
iter:  14  16:59:14  -6.24  -5.21  -622.276957    2      1      
iter:  15  17:01:39  -6.11  -5.37  -622.276955    2      1      
iter:  16  17:04:04  -6.12  -5.34  -622.276950    2      1      
iter:  17  17:06:28  -6.41  -5.23  -622.276954    2      1      
iter:  18  17:08:44  -6.65  -5.31  -622.276962    2      1      
iter:  19  17:10:58  -6.85  -5.38  -622.276971    1      1      
iter:  20  17:13:12  -6.94  -5.39  -622.276980    1      1      
iter:  21  17:15:27  -7.31  -5.35  -622.276971    2      1      
iter:  22  17:17:41  -7.61  -5.44  -622.276954    2      1      

Converged after 22 iterations.

Dipole moment: (-53.305351, -15.707635, 0.606298) |e|*Ang

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

Kinetic:       +666.319419
Potential:     -826.889471
External:        +0.000000
XC:            -493.775333
Entropy (-ST):   -0.259216
Local:          +32.198038
--------------------------
Free energy:   -622.406562
Extrapolated:  -622.276954

Fermi level: -5.39388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.37677    0.22221
  0   298     -5.51162    0.16988
  0   299     -5.25010    0.04264
  0   300     -5.16455    0.02037

  1   297     -6.40333    0.44443
  1   298     -5.50611    0.33530
  1   299     -5.24929    0.08473
  1   300     -4.95252    0.00532



Forces in eV/Ang:
  0 O     0.00000   -0.00106    2.34191
  1 Ti   -0.00000    0.00064   -3.84677
  2 Ti    0.00000   -0.00012    2.86403
  3 O    -2.45753    0.00007   -0.90791
  4 O     2.45753    0.00007   -0.90791
  5 O     0.00000   -0.00689    1.64752
  6 O     0.00000   -0.00174   -1.37804
  7 Ti    0.00000   -0.01445    1.88095
  8 Ti    0.00000   -0.00481   -1.64484
  9 O    -0.97182   -0.02289    0.27243
 10 O     0.97182   -0.02289    0.27243
 11 O     0.00000   -0.04787   -0.75123
 12 O    -0.00000    0.00467    0.04216
 13 Ti    0.00000   -0.02652   -0.01405
 14 Ti   -0.00000    0.01463   -0.03355
 15 O    -0.00628    0.03083   -0.00600
 16 O     0.00628    0.03083   -0.00600
 17 O     0.00000   -0.03622    0.04911
 18 O     0.00000   -0.05580    0.03090
 19 Ti    0.00000   -0.01811   -0.02579
 20 Ti   -0.00000    0.01589   -0.01665
 21 O     0.04379    0.00564    0.00099
 22 O    -0.04379    0.00564    0.00099
 23 O    -0.00000    0.03395   -0.01234
 24 O     0.00000   -0.00099    2.34166
 25 Ti   -0.00000    0.00205   -3.84602
 26 Ti    0.00000   -0.00005    2.86415
 27 O    -2.45763   -0.00022   -0.90798
 28 O     2.45763   -0.00022   -0.90798
 29 O     0.00000   -0.00685    1.64437
 30 O     0.00000   -0.00521   -1.37808
 31 Ti   -0.00000    0.00101    1.87342
 32 Ti    0.00000   -0.00599   -1.63989
 33 O    -0.96877   -0.02578    0.27143
 34 O     0.96877   -0.02578    0.27143
 35 O     0.00000   -0.05121   -0.75981
 36 O     0.00000   -0.03895    0.05580
 37 Ti    0.00000   -0.00209   -0.05412
 38 Ti   -0.00000    0.00076   -0.01974
 39 O     0.01851   -0.00284   -0.00420
 40 O    -0.01851   -0.00284   -0.00420
 41 O     0.00000   -0.01222    0.00352
 42 O     0.00000   -0.02798    0.05303
 43 Ti    0.00000   -0.02759    0.00820
 44 Ti   -0.00000    0.02253    0.02831
 45 O     0.05158   -0.02048    0.01219
 46 O    -0.05158   -0.02048    0.01219
 47 O     0.00000   -0.06595   -0.00115
 48 O     0.00000   -0.00070    2.34186
 49 Ti   -0.00000    0.00031   -3.84593
 50 Ti    0.00000   -0.00025    2.86464
 51 O    -2.45764   -0.00025   -0.90795
 52 O     2.45764   -0.00025   -0.90795
 53 O     0.00000   -0.00647    1.64707
 54 O     0.00000   -0.00270   -1.38006
 55 Ti   -0.00000    0.01080    1.88281
 56 Ti    0.00000   -0.00963   -1.64074
 57 O    -0.97086   -0.02322    0.27052
 58 O     0.97086   -0.02322    0.27052
 59 O     0.00000   -0.04376   -0.77910
 60 O    -0.00000    0.00347    0.01953
 61 Ti   -0.00000    0.02355   -0.03187
 62 Ti    0.00000   -0.02892   -0.04054
 63 O     0.01047   -0.00373    0.00059
 64 O    -0.01047   -0.00373    0.00059
 65 O    -0.00000    0.00022    0.04135
 66 O     0.00000   -0.00914    0.11416
 67 Ti    0.00000   -0.02077   -0.02794
 68 Ti    0.00000   -0.08207    0.01239
 69 O     0.07794   -0.03108   -0.01551
 70 O    -0.07794   -0.03108   -0.01551
 71 O     0.00000   -0.06051   -0.00285
 72 O     0.00000   -0.17778    0.10695
 73 N    -0.00000    0.12138   -0.18489
 74 O     0.00000   -0.31952    0.23797
 75 N    -0.00000    0.51100   -0.18325

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.457629   16.696889    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.040030   17.885988    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.456122   18.136205    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303558   -0.032964   17.998335    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253791   -0.032964   17.998335    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.449626   19.310647    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.481811   20.014594    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.130403   21.543039    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.432731   21.137788    ( 0.0000,  0.0000,  0.0000)
  21 O      4.504469   -0.066610   21.504921    ( 0.0000,  0.0000,  0.0000)
  22 O      2.052880   -0.066610   21.504921    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.408859   22.630414    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.437797   16.695767    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.941087   17.890233    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438955   18.136976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302899    2.949449   17.996518    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254450    2.949449   17.996518    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.431059   19.308009    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.461861   20.013951    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.852595   21.537541    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.413165   21.132873    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506418    2.918404   21.498115    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050931    2.918404   21.498115    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.389536   22.630932    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.421467   16.696243    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.923127   17.885476    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420936   18.139713    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302287    5.931298   17.997160    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255063    5.931298   17.997160    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.411858   19.307189    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443296   20.013337    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.834774   21.545323    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.396779   21.133585    ( 0.0000,  0.0000,  0.0000)
  69 O      4.503629    5.899926   21.505232    ( 0.0000,  0.0000,  0.0000)
  70 O      2.053720    5.899926   21.505232    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.373307   22.631079    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.036046   25.739308    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.826814   24.892819    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.527733   24.936972    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.677999   25.727049    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:18:32  -2.95   +inf  -622.273907    3      1      
iter:   2  18:21:01  -3.54  -3.42  -622.285390    3      1      
iter:   3  18:23:30  -3.99  -3.55  -622.281936    3      1      
iter:   4  18:25:59  -4.03  -3.67  -622.280587    2      1      
iter:   5  18:28:27  -4.70  -3.87  -622.281811    3      1      
iter:   6  18:30:57  -4.61  -3.93  -622.281624    2      1      
iter:   7  18:33:26  -4.59  -4.19  -622.281007    2      1      
iter:   8  18:35:56  -5.13  -4.36  -622.280985    2      1      
iter:   9  18:38:27  -5.19  -4.50  -622.281073    2      1      
iter:  10  18:40:57  -5.22  -4.58  -622.281011    2      1      
iter:  11  18:43:27  -5.49  -4.74  -622.280983    2      1      
iter:  12  18:45:57  -5.57  -4.76  -622.280990    1      1      
iter:  13  18:48:27  -5.57  -4.77  -622.281002    2      1      
iter:  14  18:50:56  -5.64  -4.74  -622.280952    2      1      
iter:  15  18:53:26  -5.89  -4.74  -622.280957    2      1      
iter:  16  18:55:51  -5.90  -4.72  -622.280957    2      1      
iter:  17  18:58:16  -6.08  -4.76  -622.280974    2      1      
iter:  18  19:00:39  -6.19  -4.80  -622.280984    2      1      
iter:  19  19:03:03  -6.29  -4.78  -622.280969    2      1      
iter:  20  19:05:27  -6.37  -4.80  -622.280965    2      1      
iter:  21  19:07:50  -6.66  -4.89  -622.280916    2      1      
iter:  22  19:10:06  -6.77  -4.87  -622.280944    2      1      
iter:  23  19:12:21  -6.70  -4.87  -622.280912    2      1      
iter:  24  19:14:35  -6.81  -4.98  -622.280879    2      1      
iter:  25  19:16:50  -6.97  -4.90  -622.280978    2      1      
iter:  26  19:19:05  -7.19  -5.07  -622.280992    2      1      
iter:  27  19:21:20  -7.21  -5.06  -622.281018    2      1      
iter:  28  19:23:35  -7.51  -5.09  -622.281033    2      1      

Converged after 28 iterations.

Dipole moment: (-53.305439, -15.613239, 0.617589) |e|*Ang

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

Kinetic:       +666.533857
Potential:     -827.078976
External:        +0.000000
XC:            -493.803387
Entropy (-ST):   -0.260106
Local:          +32.197525
--------------------------
Free energy:   -622.411086
Extrapolated:  -622.281033

Fermi level: -5.37738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.36636    0.22221
  0   298     -5.49548    0.17003
  0   299     -5.23193    0.04207
  0   300     -5.15300    0.02131

  1   297     -6.39300    0.44443
  1   298     -5.48988    0.33551
  1   299     -5.23113    0.08359
  1   300     -4.94117    0.00560



Forces in eV/Ang:
  0 O     0.00000   -0.00107    2.34214
  1 Ti   -0.00000    0.00074   -3.84703
  2 Ti    0.00000   -0.00005    2.86225
  3 O    -2.45592    0.00000   -0.90745
  4 O     2.45592    0.00000   -0.90745
  5 O     0.00000   -0.00686    1.65088
  6 O     0.00000   -0.00274   -1.37330
  7 Ti    0.00000   -0.01279    1.87462
  8 Ti    0.00000   -0.00305   -1.64111
  9 O    -0.97160   -0.02241    0.27454
 10 O     0.97160   -0.02241    0.27454
 11 O     0.00000   -0.04928   -0.74713
 12 O     0.00000   -0.01974    0.02638
 13 Ti    0.00000   -0.01005   -0.00656
 14 Ti   -0.00000    0.00690   -0.01113
 15 O    -0.02179    0.01933   -0.00672
 16 O     0.02179    0.01933   -0.00672
 17 O     0.00000   -0.03656    0.02301
 18 O     0.00000   -0.07308   -0.00632
 19 Ti    0.00000    0.00046   -0.00548
 20 Ti    0.00000   -0.00604    0.02193
 21 O     0.04517    0.00342   -0.01649
 22 O    -0.04517    0.00342   -0.01649
 23 O     0.00000   -0.00844    0.00626
 24 O     0.00000   -0.00096    2.34192
 25 Ti   -0.00000    0.00202   -3.84623
 26 Ti    0.00000   -0.00015    2.86247
 27 O    -2.45599   -0.00026   -0.90752
 28 O     2.45599   -0.00026   -0.90752
 29 O     0.00000   -0.00691    1.64780
 30 O     0.00000   -0.00470   -1.37401
 31 Ti   -0.00000    0.00485    1.87019
 32 Ti    0.00000   -0.00864   -1.63632
 33 O    -0.96856   -0.02589    0.27131
 34 O     0.96856   -0.02589    0.27131
 35 O     0.00000   -0.04971   -0.75978
 36 O     0.00000   -0.00256    0.03247
 37 Ti   -0.00000    0.00638   -0.04674
 38 Ti    0.00000   -0.00471   -0.00959
 39 O    -0.01326    0.00206    0.00164
 40 O     0.01326    0.00206    0.00164
 41 O     0.00000   -0.01896    0.00990
 42 O     0.00000   -0.03156    0.03311
 43 Ti    0.00000   -0.03088   -0.01374
 44 Ti   -0.00000    0.02473    0.03384
 45 O     0.01519   -0.01458    0.01529
 46 O    -0.01519   -0.01458    0.01529
 47 O     0.00000   -0.02463    0.02326
 48 O     0.00000   -0.00071    2.34214
 49 Ti   -0.00000    0.00024   -3.84626
 50 Ti    0.00000   -0.00023    2.86257
 51 O    -2.45600   -0.00013   -0.90748
 52 O     2.45600   -0.00013   -0.90748
 53 O     0.00000   -0.00633    1.65013
 54 O     0.00000   -0.00218   -1.37494
 55 Ti   -0.00000    0.00525    1.87920
 56 Ti    0.00000   -0.00894   -1.64506
 57 O    -0.97196   -0.02292    0.27375
 58 O     0.97196   -0.02292    0.27375
 59 O     0.00000   -0.04439   -0.76624
 60 O     0.00000   -0.01048    0.01759
 61 Ti   -0.00000    0.00554   -0.02549
 62 Ti    0.00000   -0.01502   -0.02920
 63 O     0.00214    0.01238   -0.00783
 64 O    -0.00214    0.01238   -0.00783
 65 O     0.00000   -0.01847    0.03738
 66 O     0.00000   -0.01928    0.06078
 67 Ti    0.00000   -0.02474   -0.02646
 68 Ti    0.00000   -0.03495   -0.00856
 69 O     0.06459   -0.02342   -0.01861
 70 O    -0.06459   -0.02342   -0.01861
 71 O     0.00000   -0.02389    0.00571
 72 O     0.00000   -0.08324   -0.06173
 73 N    -0.00000    0.03762    0.03308
 74 O     0.00000   -0.05952    0.04615
 75 N    -0.00000    0.22355   -0.01204

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.459022   16.697984    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.040952   17.886435    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.456679   18.135098    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303955   -0.032431   17.998446    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253394   -0.032431   17.998446    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.449217   19.311589    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.482114   20.014859    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.131638   21.541579    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.432356   21.136714    ( 0.0000,  0.0000,  0.0000)
  21 O      4.504281   -0.067031   21.506602    ( 0.0000,  0.0000,  0.0000)
  22 O      2.053069   -0.067031   21.506602    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.409496   22.629448    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.436360   16.696784    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.940329   17.890033    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438477   18.137416    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303995    2.949004   17.996006    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253355    2.949004   17.996006    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.432575   19.307527    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.462138   20.013652    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.851695   21.537656    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.411453   21.131480    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507405    2.918387   21.496422    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049945    2.918387   21.496422    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.387393   22.630173    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.422354   16.696404    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.923463   17.885424    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420554   18.139445    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302526    5.930743   17.998142    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254824    5.930743   17.998142    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.413296   19.307978    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443714   20.014858    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.833930   21.545510    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.394521   21.135189    ( 0.0000,  0.0000,  0.0000)
  69 O      4.503991    5.898864   21.505435    ( 0.0000,  0.0000,  0.0000)
  70 O      2.053359    5.898864   21.505435    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.371243   22.630500    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.030824   25.739031    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.820561   24.889264    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.529137   24.935231    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.687014   25.728128    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:02:48  -3.03   +inf  -622.273136    3      1      
iter:   2  20:05:19  -3.61  -3.46  -622.284431    3      1      
iter:   3  20:07:49  -4.05  -3.59  -622.281540    3      1      
iter:   4  20:10:18  -4.15  -3.71  -622.280663    2      1      
iter:   5  20:12:47  -4.83  -3.91  -622.281825    3      1      
iter:   6  20:15:16  -4.72  -3.96  -622.281456    2      1      
iter:   7  20:17:45  -4.80  -4.20  -622.281081    2      1      
iter:   8  20:20:15  -5.22  -4.38  -622.281118    2      1      
iter:   9  20:22:45  -5.32  -4.53  -622.281186    2      1      
iter:  10  20:25:15  -5.47  -4.61  -622.281072    2      1      
iter:  11  20:27:45  -5.71  -4.76  -622.281022    2      1      
iter:  12  20:30:16  -5.81  -4.81  -622.281034    2      1      
iter:  13  20:32:45  -6.02  -4.87  -622.281058    2      1      
iter:  14  20:35:14  -6.20  -5.01  -622.281006    2      1      
iter:  15  20:37:37  -6.15  -5.15  -622.281036    2      1      
iter:  16  20:40:02  -6.38  -5.29  -622.281037    2      1      
iter:  17  20:42:25  -6.43  -5.32  -622.281052    2      1      
iter:  18  20:44:49  -6.44  -5.26  -622.281038    2      1      
iter:  19  20:47:13  -6.77  -5.15  -622.281045    2      1      
iter:  20  20:49:36  -6.68  -5.25  -622.281055    2      1      
iter:  21  20:51:51  -6.87  -5.24  -622.281040    2      1      
iter:  22  20:54:05  -6.59  -5.26  -622.281040    2      1      
iter:  23  20:56:19  -6.74  -5.08  -622.281022    2      1      
iter:  24  20:58:32  -6.98  -5.09  -622.281047    2      1      
iter:  25  21:00:46  -7.10  -5.17  -622.281060    2      1      
iter:  26  21:03:01  -7.24  -5.18  -622.281021    2      1      
iter:  27  21:05:15  -7.43  -5.14  -622.281025    2      1      

Converged after 27 iterations.

Dipole moment: (-53.305471, -15.542361, 0.628621) |e|*Ang

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

Kinetic:       +666.726745
Potential:     -827.245795
External:        +0.000000
XC:            -493.827472
Entropy (-ST):   -0.261434
Local:          +32.196214
--------------------------
Free energy:   -622.411742
Extrapolated:  -622.281025

Fermi level: -5.36241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.35626    0.22221
  0   298     -5.48040    0.16998
  0   299     -5.21587    0.04170
  0   300     -5.14186    0.02206

  1   297     -6.38294    0.44443
  1   298     -5.47470    0.33535
  1   299     -5.21507    0.08286
  1   300     -4.93051    0.00584



Forces in eV/Ang:
  0 O     0.00000   -0.00113    2.34213
  1 Ti   -0.00000    0.00096   -3.84942
  2 Ti   -0.00000    0.00008    2.85928
  3 O    -2.45442   -0.00007   -0.90706
  4 O     2.45442   -0.00007   -0.90706
  5 O     0.00000   -0.00684    1.65401
  6 O     0.00000   -0.00365   -1.36901
  7 Ti    0.00000   -0.01164    1.86644
  8 Ti   -0.00000    0.00035   -1.64042
  9 O    -0.97136   -0.02229    0.27544
 10 O     0.97136   -0.02229    0.27544
 11 O     0.00000   -0.05014   -0.74326
 12 O     0.00000   -0.04154    0.01114
 13 Ti   -0.00000    0.00317    0.00192
 14 Ti    0.00000   -0.00051    0.00542
 15 O    -0.03417    0.00885   -0.00698
 16 O     0.03417    0.00885   -0.00698
 17 O     0.00000   -0.03476   -0.00113
 18 O     0.00000   -0.08648   -0.03538
 19 Ti   -0.00000    0.01219    0.01046
 20 Ti    0.00000   -0.02505    0.05824
 21 O     0.04754    0.00282   -0.03164
 22 O    -0.04754    0.00282   -0.03164
 23 O     0.00000   -0.04149    0.02412
 24 O     0.00000   -0.00088    2.34189
 25 Ti   -0.00000    0.00198   -3.84843
 26 Ti    0.00000   -0.00030    2.85961
 27 O    -2.45454   -0.00029   -0.90714
 28 O     2.45454   -0.00029   -0.90714
 29 O     0.00000   -0.00692    1.65094
 30 O     0.00000   -0.00417   -1.37010
 31 Ti   -0.00000    0.00915    1.86555
 32 Ti    0.00000   -0.01269   -1.63601
 33 O    -0.96919   -0.02608    0.27113
 34 O     0.96919   -0.02608    0.27113
 35 O     0.00000   -0.04877   -0.76101
 36 O    -0.00000    0.03066    0.00940
 37 Ti   -0.00000    0.01409   -0.04506
 38 Ti    0.00000   -0.00536    0.00174
 39 O    -0.04113    0.00713    0.00747
 40 O     0.04113    0.00713    0.00747
 41 O     0.00000   -0.02302    0.01480
 42 O     0.00000   -0.03251    0.01831
 43 Ti    0.00000   -0.03384   -0.02754
 44 Ti   -0.00000    0.02680    0.04083
 45 O    -0.01587   -0.00898    0.01902
 46 O     0.01587   -0.00898    0.01902
 47 O    -0.00000    0.00792    0.04448
 48 O     0.00000   -0.00073    2.34214
 49 Ti   -0.00000    0.00004   -3.84864
 50 Ti    0.00000   -0.00022    2.85927
 51 O    -2.45449   -0.00002   -0.90703
 52 O     2.45449   -0.00002   -0.90703
 53 O     0.00000   -0.00622    1.65321
 54 O     0.00000   -0.00173   -1.37006
 55 Ti    0.00000   -0.00034    1.87334
 56 Ti    0.00000   -0.00800   -1.65237
 57 O    -0.97273   -0.02236    0.27527
 58 O     0.97273   -0.02236    0.27527
 59 O     0.00000   -0.04459   -0.75632
 60 O     0.00000   -0.02303    0.01511
 61 Ti    0.00000   -0.01173   -0.01611
 62 Ti    0.00000   -0.00426   -0.02171
 63 O    -0.00440    0.02611   -0.01330
 64 O     0.00440    0.02611   -0.01330
 65 O     0.00000   -0.03325    0.03198
 66 O     0.00000   -0.02694    0.01353
 67 Ti    0.00000   -0.02556   -0.02325
 68 Ti   -0.00000    0.00392   -0.02339
 69 O     0.05326   -0.01486   -0.02040
 70 O    -0.05326   -0.01486   -0.02040
 71 O    -0.00000    0.00597    0.01274
 72 O    -0.00000    0.00128   -0.19643
 73 N     0.00000   -0.02318    0.18049
 74 O    -0.00000    0.15011   -0.10827
 75 N     0.00000   -0.00528    0.12886

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.460426   16.699037    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.041779   17.886854    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.457254   18.133995    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304326   -0.031891   17.998657    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253024   -0.031891   17.998657    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.449085   19.312469    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.482533   20.015135    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.132823   21.540214    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.432072   21.135751    ( 0.0000,  0.0000,  0.0000)
  21 O      4.504130   -0.067367   21.508229    ( 0.0000,  0.0000,  0.0000)
  22 O      2.053220   -0.067367   21.508229    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.410174   22.628552    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.435085   16.697735    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.939678   17.889809    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.438091   18.137869    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304998    2.948607   17.995553    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252351    2.948607   17.995553    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.434238   19.307059    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.462511   20.013424    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.850836   21.537767    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.409935   21.130180    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508334    2.918453   21.494824    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049016    2.918453   21.494824    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.385366   22.629534    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.423269   16.696545    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.923811   17.885390    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.420200   18.139216    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302735    5.930224   17.999129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254614    5.930224   17.999129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.414809   19.308704    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.444171   20.016349    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.833162   21.545787    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.392437   21.136732    ( 0.0000,  0.0000,  0.0000)
  69 O      4.504342    5.897900   21.505741    ( 0.0000,  0.0000,  0.0000)
  70 O      2.053007    5.897900   21.505741    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.369349   22.630020    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.026181   25.740868    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.812597   24.885283    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.530901   24.933187    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.695348   25.727906    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:29:33  -3.00   +inf  -622.273515    3      1      
iter:   2  21:32:02  -3.59  -3.49  -622.280022    3      1      
iter:   3  21:34:31  -4.02  -3.60  -622.276883    3      1      
iter:   4  21:37:00  -4.16  -3.77  -622.277169    2      1      
iter:   5  21:39:28  -4.83  -3.93  -622.277237    2      1      
iter:   6  21:41:58  -4.67  -3.99  -622.277093    2      1      
iter:   7  21:44:27  -4.84  -4.31  -622.277096    2      1      
iter:   8  21:46:58  -5.19  -4.40  -622.277176    2      1      
iter:   9  21:49:28  -5.31  -4.59  -622.277166    2      1      
iter:  10  21:51:58  -5.68  -4.71  -622.277046    2      1      
iter:  11  21:54:28  -5.76  -4.75  -622.277040    2      1      
iter:  12  21:56:58  -5.88  -4.84  -622.277048    2      1      
iter:  13  21:59:27  -6.05  -4.91  -622.277060    2      1      
iter:  14  22:01:56  -6.23  -4.98  -622.277095    2      1      
iter:  15  22:04:26  -6.38  -5.09  -622.277105    2      1      
iter:  16  22:06:53  -6.58  -5.12  -622.277081    2      1      
iter:  17  22:09:17  -6.77  -5.28  -622.277078    2      1      
iter:  18  22:11:42  -6.98  -5.38  -622.277086    1      1      
iter:  19  22:14:07  -7.05  -5.59  -622.277095    2      1      
iter:  20  22:16:31  -7.29  -5.64  -622.277093    1      1      
iter:  21  22:18:45  -7.44  -5.76  -622.277087    2      1      

Converged after 21 iterations.

Dipole moment: (-53.305496, -15.491555, 0.638425) |e|*Ang

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

Kinetic:       +666.890213
Potential:     -827.392134
External:        +0.000000
XC:            -493.841150
Entropy (-ST):   -0.262554
Local:          +32.197260
--------------------------
Free energy:   -622.408364
Extrapolated:  -622.277087

Fermi level: -5.34845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.34732    0.22221
  0   298     -5.46644    0.16999
  0   299     -5.20075    0.04131
  0   300     -5.13177    0.02284

  1   297     -6.37407    0.44443
  1   298     -5.46067    0.33528
  1   299     -5.19996    0.08208
  1   300     -4.92070    0.00608



Forces in eV/Ang:
  0 O     0.00000   -0.00117    2.34219
  1 Ti   -0.00000    0.00102   -3.85037
  2 Ti   -0.00000    0.00012    2.85691
  3 O    -2.45332   -0.00015   -0.90684
  4 O     2.45332   -0.00015   -0.90684
  5 O     0.00000   -0.00680    1.65684
  6 O     0.00000   -0.00453   -1.36472
  7 Ti    0.00000   -0.01022    1.86060
  8 Ti   -0.00000    0.00165   -1.63747
  9 O    -0.97143   -0.02154    0.27746
 10 O     0.97143   -0.02154    0.27746
 11 O     0.00000   -0.05151   -0.73999
 12 O     0.00000   -0.06633   -0.00424
 13 Ti   -0.00000    0.01959    0.00898
 14 Ti    0.00000   -0.00668    0.02484
 15 O    -0.04661   -0.00131   -0.00737
 16 O     0.04661   -0.00131   -0.00737
 17 O     0.00000   -0.03501   -0.02297
 18 O     0.00000   -0.10017   -0.06518
 19 Ti   -0.00000    0.02908    0.02965
 20 Ti    0.00000   -0.04278    0.09235
 21 O     0.04755    0.00166   -0.04837
 22 O    -0.04755    0.00166   -0.04837
 23 O     0.00000   -0.07908    0.04111
 24 O     0.00000   -0.00081    2.34193
 25 Ti   -0.00000    0.00201   -3.84925
 26 Ti    0.00000   -0.00034    2.85736
 27 O    -2.45342   -0.00032   -0.90691
 28 O     2.45342   -0.00032   -0.90691
 29 O     0.00000   -0.00695    1.65360
 30 O     0.00000   -0.00379   -1.36661
 31 Ti   -0.00000    0.01257    1.86255
 32 Ti    0.00000   -0.01475   -1.63317
 33 O    -0.96880   -0.02625    0.27095
 34 O     0.96880   -0.02625    0.27095
 35 O     0.00000   -0.04719   -0.76153
 36 O    -0.00000    0.06597   -0.01412
 37 Ti   -0.00000    0.02158   -0.03487
 38 Ti    0.00000   -0.01151    0.00988
 39 O    -0.06865    0.01373    0.01453
 40 O     0.06865    0.01373    0.01453
 41 O     0.00000   -0.02491    0.01810
 42 O     0.00000   -0.03549    0.00428
 43 Ti    0.00000   -0.03707   -0.04860
 44 Ti   -0.00000    0.02565    0.04472
 45 O    -0.04640   -0.00397    0.02114
 46 O     0.04640   -0.00397    0.02114
 47 O    -0.00000    0.03601    0.06078
 48 O     0.00000   -0.00074    2.34219
 49 Ti    0.00000   -0.00005   -3.84966
 50 Ti    0.00000   -0.00022    2.85666
 51 O    -2.45337    0.00010   -0.90681
 52 O     2.45337    0.00010   -0.90681
 53 O     0.00000   -0.00606    1.65579
 54 O     0.00000   -0.00119   -1.36559
 55 Ti    0.00000   -0.00524    1.86996
 56 Ti    0.00000   -0.00746   -1.65631
 57 O    -0.97401   -0.02199    0.27816
 58 O     0.97401   -0.02199    0.27816
 59 O     0.00000   -0.04504   -0.74583
 60 O     0.00000   -0.03579    0.01232
 61 Ti    0.00000   -0.02724   -0.01154
 62 Ti   -0.00000    0.00833   -0.01211
 63 O    -0.00976    0.04094   -0.02076
 64 O     0.00976    0.04094   -0.02076
 65 O     0.00000   -0.04398    0.03284
 66 O     0.00000   -0.03391   -0.03528
 67 Ti    0.00000   -0.03315   -0.02229
 68 Ti   -0.00000    0.04295   -0.04085
 69 O     0.04127   -0.00808   -0.02316
 70 O    -0.04127   -0.00808   -0.02316
 71 O    -0.00000    0.03071    0.01976
 72 O    -0.00000    0.14870   -0.33556
 73 N     0.00000   -0.06115    0.37637
 74 O    -0.00000    0.34174   -0.26855
 75 N     0.00000   -0.25806    0.22127

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.461756   16.699932    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.042258   17.887138    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.457833   18.132982    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304643   -0.031408   17.999141    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252706   -0.031408   17.999141    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.449593   19.313273    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.483326   20.015473    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.133722   21.539187    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.431975   21.135061    ( 0.0000,  0.0000,  0.0000)
  21 O      4.503964   -0.067523   21.509760    ( 0.0000,  0.0000,  0.0000)
  22 O      2.053385   -0.067523   21.509760    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.410759   22.627851    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.434357   16.698448    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.939307   17.889842    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437837   18.138170    ( 0.0000,  0.0000,  0.0000)
  39 O      1.305746    2.948325   17.995314    ( 0.0000,  0.0000,  0.0000)
  40 O      5.251604    2.948325   17.995314    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.436201   19.306504    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.463074   20.013467    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.850075   21.537639    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.408846   21.129072    ( 0.0000,  0.0000,  0.0000)
  45 O      4.509097    2.918637   21.493476    ( 0.0000,  0.0000,  0.0000)
  46 O      2.048253    2.918637   21.493476    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.383732   22.629040    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.424217   16.696653    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.924185   17.885305    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419972   18.139107    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302909    5.929811   18.000093    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254440    5.929811   18.000093    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.416582   19.309385    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.444791   20.017601    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.832399   21.546172    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.390844   21.137974    ( 0.0000,  0.0000,  0.0000)
  69 O      4.504586    5.897196   21.506316    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052764    5.897196   21.506316    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.367899   22.629769    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.024033   25.747672    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.802344   24.881838    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.532556   24.930099    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.701412   25.723930    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:36:10  -2.93   +inf  -622.265004    3      1      
iter:   2  22:38:39  -3.48  -3.49  -622.272513    3      1      
iter:   3  22:41:09  -3.83  -3.61  -622.268868    3      1      
iter:   4  22:43:38  -4.04  -3.79  -622.269437    2      1      
iter:   5  22:46:07  -4.64  -3.95  -622.269529    2      1      
iter:   6  22:48:37  -4.64  -4.00  -622.269292    2      1      
iter:   7  22:51:06  -4.72  -4.27  -622.269323    2      1      
iter:   8  22:53:36  -5.10  -4.40  -622.269478    2      1      
iter:   9  22:56:07  -5.26  -4.60  -622.269432    2      1      
iter:  10  22:58:38  -5.57  -4.72  -622.269272    2      1      
iter:  11  23:01:08  -5.72  -4.76  -622.269307    2      1      
iter:  12  23:03:38  -5.97  -4.85  -622.269303    2      1      
iter:  13  23:06:08  -6.12  -4.94  -622.269309    2      1      
iter:  14  23:08:38  -6.40  -5.02  -622.269344    2      1      
iter:  15  23:11:08  -6.52  -5.36  -622.269344    2      1      
iter:  16  23:13:34  -6.64  -5.48  -622.269336    1      1      
iter:  17  23:15:59  -6.87  -5.55  -622.269329    2      1      
iter:  18  23:18:23  -7.09  -5.56  -622.269343    2      1      
iter:  19  23:20:46  -7.35  -5.67  -622.269344    2      1      
iter:  20  23:23:10  -7.45  -5.73  -622.269350    2      1      

Converged after 20 iterations.

Dipole moment: (-53.305468, -15.486610, 0.647278) |e|*Ang

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

Kinetic:       +667.066478
Potential:     -827.542193
External:        +0.000000
XC:            -493.860279
Entropy (-ST):   -0.263835
Local:          +32.198562
--------------------------
Free energy:   -622.401267
Extrapolated:  -622.269350

Fermi level: -5.33599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.33921    0.22221
  0   298     -5.45378    0.16991
  0   299     -5.18735    0.04099
  0   300     -5.12274    0.02355

  1   297     -6.36600    0.44443
  1   298     -5.44797    0.33509
  1   299     -5.18657    0.08147
  1   300     -4.91199    0.00631



Forces in eV/Ang:
  0 O     0.00000   -0.00120    2.34224
  1 Ti   -0.00000    0.00104   -3.85154
  2 Ti   -0.00000    0.00018    2.85461
  3 O    -2.45207   -0.00018   -0.90653
  4 O     2.45207   -0.00018   -0.90653
  5 O     0.00000   -0.00674    1.65973
  6 O     0.00000   -0.00516   -1.36049
  7 Ti    0.00000   -0.01016    1.85467
  8 Ti   -0.00000    0.00316   -1.63616
  9 O    -0.97123   -0.02080    0.27908
 10 O     0.97123   -0.02080    0.27908
 11 O     0.00000   -0.05243   -0.73527
 12 O     0.00000   -0.08615   -0.01737
 13 Ti   -0.00000    0.03026    0.01671
 14 Ti    0.00000   -0.01424    0.04085
 15 O    -0.05690   -0.00745   -0.00922
 16 O     0.05690   -0.00745   -0.00922
 17 O     0.00000   -0.03512   -0.03956
 18 O     0.00000   -0.11398   -0.09279
 19 Ti   -0.00000    0.03804    0.04637
 20 Ti    0.00000   -0.05945    0.12085
 21 O     0.04800    0.00097   -0.06302
 22 O    -0.04800    0.00097   -0.06302
 23 O     0.00000   -0.10693    0.05436
 24 O     0.00000   -0.00078    2.34196
 25 Ti   -0.00000    0.00211   -3.85030
 26 Ti    0.00000   -0.00039    2.85520
 27 O    -2.45218   -0.00036   -0.90661
 28 O     2.45218   -0.00036   -0.90661
 29 O     0.00000   -0.00694    1.65611
 30 O     0.00000   -0.00357   -1.36295
 31 Ti   -0.00000    0.01595    1.85848
 32 Ti    0.00000   -0.01638   -1.63156
 33 O    -0.96847   -0.02635    0.27097
 34 O     0.96847   -0.02635    0.27097
 35 O     0.00000   -0.04609   -0.76072
 36 O    -0.00000    0.09110   -0.03138
 37 Ti   -0.00000    0.02853   -0.03013
 38 Ti    0.00000   -0.01329    0.01947
 39 O    -0.08936    0.02047    0.01911
 40 O     0.08936    0.02047    0.01911
 41 O     0.00000   -0.02386    0.02385
 42 O     0.00000   -0.03974   -0.01375
 43 Ti    0.00000   -0.03906   -0.06233
 44 Ti   -0.00000    0.02656    0.04780
 45 O    -0.07029    0.00168    0.02012
 46 O     0.07029    0.00168    0.02012
 47 O    -0.00000    0.05347    0.07527
 48 O     0.00000   -0.00072    2.34225
 49 Ti    0.00000   -0.00019   -3.85075
 50 Ti    0.00000   -0.00023    2.85422
 51 O    -2.45212    0.00018   -0.90649
 52 O     2.45212    0.00018   -0.90649
 53 O     0.00000   -0.00588    1.65832
 54 O     0.00000   -0.00068   -1.36125
 55 Ti    0.00000   -0.00874    1.86635
 56 Ti    0.00000   -0.00724   -1.66022
 57 O    -0.97473   -0.02145    0.28036
 58 O     0.97473   -0.02145    0.28036
 59 O     0.00000   -0.04499   -0.73668
 60 O     0.00000   -0.04485    0.01039
 61 Ti    0.00000   -0.03832   -0.00623
 62 Ti   -0.00000    0.01779   -0.00311
 63 O    -0.01449    0.05376   -0.02694
 64 O     0.01449    0.05376   -0.02694
 65 O     0.00000   -0.05112    0.03356
 66 O     0.00000   -0.04234   -0.07528
 67 Ti    0.00000   -0.03430   -0.02086
 68 Ti   -0.00000    0.07544   -0.05193
 69 O     0.03137   -0.00346   -0.02876
 70 O    -0.03137   -0.00346   -0.02876
 71 O    -0.00000    0.04650    0.02276
 72 O    -0.00000    0.27334   -0.48677
 73 N     0.00000   -0.20510    0.56215
 74 O    -0.00000    0.55778   -0.46430
 75 N     0.00000   -0.51548    0.41169

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.462941   16.700770    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.042681   17.887438    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.458444   18.132049    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304859   -0.030827   17.999538    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252491   -0.030827   17.999538    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.450028   19.314003    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.483870   20.015679    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.134556   21.538335    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.431998   21.134368    ( 0.0000,  0.0000,  0.0000)
  21 O      4.503867   -0.067603   21.510934    ( 0.0000,  0.0000,  0.0000)
  22 O      2.053482   -0.067603   21.510934    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.411249   22.627184    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.433598   16.699188    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.938965   17.889784    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437540   18.138547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306441    2.948178   17.995085    ( 0.0000,  0.0000,  0.0000)
  40 O      5.250909    2.948178   17.995085    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.438127   19.306177    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.463478   20.013394    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.849394   21.537501    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.407849   21.128067    ( 0.0000,  0.0000,  0.0000)
  45 O      4.509823    2.918895   21.492237    ( 0.0000,  0.0000,  0.0000)
  46 O      2.047526    2.918895   21.492237    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.381876   22.628615    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.425130   16.696730    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.924631   17.885151    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419775   18.139076    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303036    5.929464   18.000891    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254313    5.929464   18.000891    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.418272   19.310120    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.445234   20.018863    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.831705   21.546577    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.389344   21.139137    ( 0.0000,  0.0000,  0.0000)
  69 O      4.504900    5.896449   21.506684    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052449    5.896449   21.506684    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.366300   22.629592    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.022421   25.754529    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.791146   24.879156    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.534671   24.927115    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.706253   25.720852    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:12:52  -3.01   +inf  -622.257656    3      1      
iter:   2  00:15:22  -3.63  -3.66  -622.263499    3      1      
iter:   3  00:17:52  -3.94  -3.76  -622.261975    3      1      
iter:   4  00:20:21  -4.13  -3.89  -622.262320    2      1      
iter:   5  00:22:51  -4.60  -4.02  -622.262569    2      1      
iter:   6  00:25:20  -4.69  -4.09  -622.262347    2      1      
iter:   7  00:27:51  -5.07  -4.34  -622.262474    2      1      
iter:   8  00:30:20  -5.24  -4.46  -622.262542    2      1      
iter:   9  00:32:52  -5.57  -4.71  -622.262476    2      1      
iter:  10  00:35:22  -5.89  -4.82  -622.262378    2      1      
iter:  11  00:37:53  -6.08  -4.88  -622.262329    2      1      
iter:  12  00:40:23  -6.26  -4.95  -622.262343    2      1      
iter:  13  00:42:54  -6.57  -5.09  -622.262390    2      1      
iter:  14  00:45:23  -6.80  -5.32  -622.262397    2      1      
iter:  15  00:47:53  -7.04  -5.42  -622.262381    2      1      
iter:  16  00:50:22  -7.27  -5.57  -622.262369    2      1      
iter:  17  00:52:53  -7.51  -5.60  -622.262382    1      1      

Converged after 17 iterations.

Dipole moment: (-53.305440, -15.519015, 0.655618) |e|*Ang

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

Kinetic:       +667.199699
Potential:     -827.656749
External:        +0.000000
XC:            -493.870774
Entropy (-ST):   -0.265056
Local:          +32.197970
--------------------------
Free energy:   -622.394911
Extrapolated:  -622.262382

Fermi level: -5.32460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.33157    0.22221
  0   298     -5.44214    0.16981
  0   299     -5.17518    0.04073
  0   300     -5.11422    0.02416

  1   297     -6.35842    0.44443
  1   298     -5.43631    0.33487
  1   299     -5.17443    0.08097
  1   300     -4.90382    0.00652



Forces in eV/Ang:
  0 O     0.00000   -0.00122    2.34227
  1 Ti   -0.00000    0.00102   -3.85278
  2 Ti   -0.00000    0.00022    2.85245
  3 O    -2.45097   -0.00022   -0.90631
  4 O     2.45097   -0.00022   -0.90631
  5 O     0.00000   -0.00669    1.66232
  6 O     0.00000   -0.00576   -1.35698
  7 Ti    0.00000   -0.01025    1.84903
  8 Ti   -0.00000    0.00490   -1.63590
  9 O    -0.97117   -0.02019    0.28020
 10 O     0.97117   -0.02019    0.28020
 11 O     0.00000   -0.05285   -0.73148
 12 O     0.00000   -0.10588   -0.03139
 13 Ti   -0.00000    0.04057    0.02470
 14 Ti    0.00000   -0.02248    0.05507
 15 O    -0.06434   -0.01440   -0.01079
 16 O     0.06434   -0.01440   -0.01079
 17 O     0.00000   -0.03396   -0.05547
 18 O     0.00000   -0.12504   -0.11522
 19 Ti   -0.00000    0.04557    0.05998
 20 Ti    0.00000   -0.07521    0.14715
 21 O     0.04749   -0.00046   -0.07309
 22 O    -0.04749   -0.00046   -0.07309
 23 O     0.00000   -0.13318    0.06729
 24 O     0.00000   -0.00075    2.34197
 25 Ti   -0.00000    0.00216   -3.85149
 26 Ti    0.00000   -0.00043    2.85315
 27 O    -2.45108   -0.00039   -0.90640
 28 O     2.45108   -0.00039   -0.90640
 29 O     0.00000   -0.00693    1.65851
 30 O     0.00000   -0.00337   -1.35987
 31 Ti   -0.00000    0.01953    1.85503
 32 Ti    0.00000   -0.01840   -1.63109
 33 O    -0.96864   -0.02648    0.27108
 34 O     0.96864   -0.02648    0.27108
 35 O     0.00000   -0.04538   -0.76142
 36 O    -0.00000    0.11623   -0.04899
 37 Ti   -0.00000    0.03526   -0.02462
 38 Ti    0.00000   -0.01295    0.02771
 39 O    -0.10737    0.02622    0.02326
 40 O     0.10737    0.02622    0.02326
 41 O     0.00000   -0.02156    0.02337
 42 O     0.00000   -0.04258   -0.02727
 43 Ti    0.00000   -0.04064   -0.07464
 44 Ti   -0.00000    0.02771    0.05252
 45 O    -0.09175    0.00440    0.01658
 46 O     0.09175    0.00440    0.01658
 47 O    -0.00000    0.06998    0.08681
 48 O     0.00000   -0.00071    2.34228
 49 Ti    0.00000   -0.00025   -3.85198
 50 Ti    0.00000   -0.00023    2.85193
 51 O    -2.45101    0.00026   -0.90624
 52 O     2.45101    0.00026   -0.90624
 53 O     0.00000   -0.00571    1.66057
 54 O     0.00000   -0.00019   -1.35750
 55 Ti    0.00000   -0.01231    1.86300
 56 Ti    0.00000   -0.00674   -1.66515
 57 O    -0.97561   -0.02097    0.28201
 58 O     0.97561   -0.02097    0.28201
 59 O     0.00000   -0.04470   -0.72911
 60 O     0.00000   -0.05326    0.00887
 61 Ti    0.00000   -0.05103    0.00133
 62 Ti   -0.00000    0.02615    0.00458
 63 O    -0.01725    0.06586   -0.03187
 64 O     0.01725    0.06586   -0.03187
 65 O     0.00000   -0.05768    0.03103
 66 O     0.00000   -0.04863   -0.11297
 67 Ti    0.00000   -0.03815   -0.01793
 68 Ti   -0.00000    0.10495   -0.06187
 69 O     0.02080    0.00286   -0.03247
 70 O    -0.02080    0.00286   -0.03247
 71 O    -0.00000    0.06083    0.02505
 72 O    -0.00000    0.30118   -0.56906
 73 N     0.00000   -0.30307    0.70756
 74 O    -0.00000    0.67318   -0.56717
 75 N     0.00000   -0.67158    0.49707

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.464125   16.701515    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.042973   17.887755    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.459017   18.131105    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305077   -0.030334   18.000132    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252272   -0.030334   18.000132    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.450837   19.314727    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.484818   20.015879    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.135407   21.537540    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.431961   21.133880    ( 0.0000,  0.0000,  0.0000)
  21 O      4.503676   -0.067689   21.512358    ( 0.0000,  0.0000,  0.0000)
  22 O      2.053673   -0.067689   21.512358    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.411770   22.626572    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.433103   16.699800    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.938742   17.889912    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437321   18.138935    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307042    2.948003   17.994962    ( 0.0000,  0.0000,  0.0000)
  40 O      5.250307    2.948003   17.994962    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.440402   19.305706    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.464115   20.013321    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.848652   21.537230    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.406900   21.127055    ( 0.0000,  0.0000,  0.0000)
  45 O      4.510436    2.919219   21.490952    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046913    2.919219   21.490952    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.380226   22.628203    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.426084   16.696754    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.925073   17.885071    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419637   18.139081    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303151    5.929119   18.001843    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254198    5.929119   18.001843    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.420288   19.310799    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.445914   20.019901    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.830928   21.547027    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.388009   21.140285    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505056    5.895767   21.507287    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052294    5.895767   21.507287    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.364918   22.629394    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.020824   25.763604    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.777836   24.877178    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.536690   24.923242    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.710467   25.716714    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:09:31  -2.89   +inf  -622.250565    3      1      
iter:   2  01:12:01  -3.51  -3.69  -622.254780    3      1      
iter:   3  01:14:30  -3.80  -3.78  -622.253336    2      1      
iter:   4  01:16:59  -4.01  -3.91  -622.253897    2      1      
iter:   5  01:19:26  -4.41  -4.02  -622.253865    2      1      
iter:   6  01:21:54  -4.55  -4.12  -622.253827    2      1      
iter:   7  01:24:23  -5.01  -4.32  -622.253970    2      1      
iter:   8  01:26:52  -5.20  -4.47  -622.254011    2      1      
iter:   9  01:29:21  -5.48  -4.74  -622.253940    2      1      
iter:  10  01:31:50  -5.82  -4.81  -622.253824    2      1      
iter:  11  01:34:20  -6.04  -4.92  -622.253813    2      1      
iter:  12  01:36:49  -6.34  -4.97  -622.253842    2      1      
iter:  13  01:39:17  -6.64  -5.14  -622.253873    2      1      
iter:  14  01:41:45  -6.86  -5.45  -622.253877    2      1      
iter:  15  01:44:14  -7.13  -5.47  -622.253864    2      1      
iter:  16  01:46:43  -7.39  -5.65  -622.253854    2      1      
iter:  17  01:49:08  -7.63  -5.72  -622.253884    2      1      

Converged after 17 iterations.

Dipole moment: (-53.305358, -15.543139, 0.663784) |e|*Ang

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

Kinetic:       +667.314983
Potential:     -827.755899
External:        +0.000000
XC:            -493.875738
Entropy (-ST):   -0.266313
Local:          +32.195926
--------------------------
Free energy:   -622.387041
Extrapolated:  -622.253884

Fermi level: -5.31354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.32407    0.22221
  0   298     -5.43074    0.16967
  0   299     -5.16350    0.04052
  0   300     -5.10594    0.02477

  1   297     -6.35096    0.44443
  1   298     -5.42492    0.33459
  1   299     -5.16276    0.08056
  1   300     -4.89575    0.00671



Forces in eV/Ang:
  0 O     0.00000   -0.00123    2.34235
  1 Ti   -0.00000    0.00101   -3.85339
  2 Ti   -0.00000    0.00028    2.85087
  3 O    -2.44992   -0.00023   -0.90600
  4 O     2.44992   -0.00023   -0.90600
  5 O     0.00000   -0.00660    1.66462
  6 O     0.00000   -0.00629   -1.35357
  7 Ti    0.00000   -0.01065    1.84416
  8 Ti   -0.00000    0.00625   -1.63453
  9 O    -0.97086   -0.01936    0.28153
 10 O     0.97086   -0.01936    0.28153
 11 O     0.00000   -0.05349   -0.72684
 12 O     0.00000   -0.12608   -0.04425
 13 Ti   -0.00000    0.04910    0.03045
 14 Ti    0.00000   -0.03002    0.06749
 15 O    -0.07240   -0.01919   -0.01317
 16 O     0.07240   -0.01919   -0.01317
 17 O     0.00000   -0.03395   -0.06695
 18 O     0.00000   -0.13697   -0.13598
 19 Ti   -0.00000    0.05339    0.07335
 20 Ti    0.00000   -0.08830    0.16840
 21 O     0.04938   -0.00042   -0.08412
 22 O    -0.04938   -0.00042   -0.08412
 23 O     0.00000   -0.15896    0.07881
 24 O     0.00000   -0.00073    2.34202
 25 Ti   -0.00000    0.00223   -3.85201
 26 Ti    0.00000   -0.00051    2.85168
 27 O    -2.45003   -0.00043   -0.90608
 28 O     2.45003   -0.00043   -0.90608
 29 O     0.00000   -0.00693    1.66050
 30 O     0.00000   -0.00329   -1.35705
 31 Ti   -0.00000    0.02318    1.85197
 32 Ti    0.00000   -0.01978   -1.62933
 33 O    -0.96843   -0.02657    0.27125
 34 O     0.96843   -0.02657    0.27125
 35 O     0.00000   -0.04454   -0.76122
 36 O    -0.00000    0.13730   -0.06243
 37 Ti   -0.00000    0.04167   -0.02211
 38 Ti    0.00000   -0.01263    0.03330
 39 O    -0.12359    0.03269    0.02672
 40 O     0.12359    0.03269    0.02672
 41 O     0.00000   -0.01695    0.02205
 42 O     0.00000   -0.04674   -0.03798
 43 Ti    0.00000   -0.04158   -0.08632
 44 Ti   -0.00000    0.03105    0.05676
 45 O    -0.10872    0.00686    0.01192
 46 O     0.10872    0.00686    0.01192
 47 O    -0.00000    0.08323    0.09809
 48 O     0.00000   -0.00069    2.34233
 49 Ti    0.00000   -0.00033   -3.85255
 50 Ti    0.00000   -0.00022    2.85020
 51 O    -2.44995    0.00032   -0.90592
 52 O     2.44995    0.00032   -0.90592
 53 O     0.00000   -0.00551    1.66243
 54 O    -0.00000    0.00036   -1.35408
 55 Ti    0.00000   -0.01562    1.86074
 56 Ti    0.00000   -0.00650   -1.66809
 57 O    -0.97628   -0.02050    0.28385
 58 O     0.97628   -0.02050    0.28385
 59 O     0.00000   -0.04431   -0.72131
 60 O     0.00000   -0.06113    0.00854
 61 Ti    0.00000   -0.06070    0.00550
 62 Ti   -0.00000    0.03322    0.01030
 63 O    -0.01943    0.07838   -0.03754
 64 O     0.01943    0.07838   -0.03754
 65 O     0.00000   -0.06440    0.03254
 66 O     0.00000   -0.05538   -0.14190
 67 Ti    0.00000   -0.04096   -0.01636
 68 Ti   -0.00000    0.13108   -0.07305
 69 O     0.01446    0.00900   -0.03899
 70 O    -0.01446    0.00900   -0.03899
 71 O    -0.00000    0.07223    0.02764
 72 O    -0.00000    0.30863   -0.66170
 73 N     0.00000   -0.25540    0.76831
 74 O    -0.00000    0.76885   -0.65806
 75 N     0.00000   -0.79227    0.52389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.465244   16.702264    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.043263   17.888147    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.459588   18.130316    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305183   -0.029642   18.000454    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252166   -0.029642   18.000454    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.451265   19.315404    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.485089   20.015945    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.136050   21.537008    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.431986   21.133333    ( 0.0000,  0.0000,  0.0000)
  21 O      4.503635   -0.067618   21.513283    ( 0.0000,  0.0000,  0.0000)
  22 O      2.053715   -0.067618   21.513283    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.411735   22.626020    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.432580   16.700447    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.938477   17.889905    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.437055   18.139359    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307565    2.948065   17.994753    ( 0.0000,  0.0000,  0.0000)
  40 O      5.249784    2.948065   17.994753    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.442421   19.305480    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.464188   20.013174    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.848097   21.537043    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.406043   21.126161    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511053    2.919503   21.489721    ( 0.0000,  0.0000,  0.0000)
  46 O      2.046296    2.919503   21.489721    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.378216   22.627915    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.427078   16.696977    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.925453   17.884988    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419536   18.139248    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303245    5.928956   18.002451    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254104    5.928956   18.002451    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.421939   19.311652    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.446055   20.020922    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.830344   21.547608    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.386882   21.141357    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505316    5.895147   21.507413    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052033    5.895147   21.507413    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.363178   22.629352    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.018530   25.771421    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.766385   24.875831    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.538640   24.919409    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.714546   25.713021    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:26:32  -3.01   +inf  -622.248058    3      1      
iter:   2  02:29:01  -3.67  -3.74  -622.246231    3      1      
iter:   3  02:31:31  -3.90  -3.82  -622.245956    2      1      
iter:   4  02:34:00  -4.27  -4.01  -622.245536    2      1      
iter:   5  02:36:29  -4.49  -4.07  -622.245699    2      1      
iter:   6  02:38:58  -4.69  -4.24  -622.245701    2      1      
iter:   7  02:41:27  -5.16  -4.37  -622.245740    2      1      
iter:   8  02:43:58  -5.49  -4.61  -622.245805    2      1      
iter:   9  02:46:27  -5.68  -4.78  -622.245784    2      1      
iter:  10  02:48:57  -6.01  -4.85  -622.245764    2      1      
iter:  11  02:51:26  -6.35  -4.94  -622.245722    2      1      
iter:  12  02:53:57  -6.56  -5.17  -622.245709    2      1      
iter:  13  02:56:26  -6.80  -5.33  -622.245715    2      1      
iter:  14  02:58:51  -7.06  -5.43  -622.245730    2      1      
iter:  15  03:01:16  -7.37  -5.48  -622.245734    2      1      
iter:  16  03:03:39  -7.63  -5.57  -622.245736    2      1      

Converged after 16 iterations.

Dipole moment: (-53.305345, -15.633834, 0.669665) |e|*Ang

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

Kinetic:       +667.350482
Potential:     -827.791338
External:        +0.000000
XC:            -493.865918
Entropy (-ST):   -0.267499
Local:          +32.194788
--------------------------
Free energy:   -622.379485
Extrapolated:  -622.245736

Fermi level: -5.30549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.31870    0.22221
  0   298     -5.42219    0.16947
  0   299     -5.15525    0.04046
  0   300     -5.09987    0.02521

  1   297     -6.34563    0.44443
  1   298     -5.41637    0.33418
  1   299     -5.15453    0.08044
  1   300     -4.88993    0.00686



Forces in eV/Ang:
  0 O     0.00000   -0.00125    2.34243
  1 Ti   -0.00000    0.00104   -3.85441
  2 Ti   -0.00000    0.00032    2.84935
  3 O    -2.44907   -0.00027   -0.90587
  4 O     2.44907   -0.00027   -0.90587
  5 O     0.00000   -0.00653    1.66673
  6 O     0.00000   -0.00679   -1.35120
  7 Ti    0.00000   -0.01129    1.84043
  8 Ti   -0.00000    0.00772   -1.63428
  9 O    -0.97110   -0.01875    0.28244
 10 O     0.97110   -0.01875    0.28244
 11 O     0.00000   -0.05357   -0.72406
 12 O     0.00000   -0.14488   -0.05701
 13 Ti   -0.00000    0.05777    0.03599
 14 Ti    0.00000   -0.03809    0.07792
 15 O    -0.07718   -0.02535   -0.01376
 16 O     0.07718   -0.02535   -0.01376
 17 O     0.00000   -0.03156   -0.08011
 18 O     0.00000   -0.14450   -0.14997
 19 Ti   -0.00000    0.05824    0.08359
 20 Ti    0.00000   -0.10051    0.18952
 21 O     0.04871   -0.00380   -0.08907
 22 O    -0.04871   -0.00380   -0.08907
 23 O     0.00000   -0.17169    0.08772
 24 O     0.00000   -0.00068    2.34209
 25 Ti   -0.00000    0.00227   -3.85291
 26 Ti    0.00000   -0.00055    2.85025
 27 O    -2.44918   -0.00046   -0.90595
 28 O     2.44918   -0.00046   -0.90595
 29 O     0.00000   -0.00690    1.66245
 30 O     0.00000   -0.00314   -1.35510
 31 Ti   -0.00000    0.02654    1.84991
 32 Ti    0.00000   -0.02153   -1.62893
 33 O    -0.96885   -0.02661    0.27135
 34 O     0.96885   -0.02661    0.27135
 35 O     0.00000   -0.04398   -0.76302
 36 O    -0.00000    0.15674   -0.07544
 37 Ti   -0.00000    0.04803   -0.01826
 38 Ti    0.00000   -0.01070    0.03833
 39 O    -0.13573    0.03675    0.03035
 40 O     0.13573    0.03675    0.03035
 41 O     0.00000   -0.01022    0.01486
 42 O     0.00000   -0.04672   -0.04452
 43 Ti    0.00000   -0.04578   -0.09675
 44 Ti   -0.00000    0.03409    0.06041
 45 O    -0.12305    0.00904    0.00551
 46 O     0.12305    0.00904    0.00551
 47 O    -0.00000    0.09700    0.10862
 48 O     0.00000   -0.00068    2.34242
 49 Ti    0.00000   -0.00045   -3.85357
 50 Ti    0.00000   -0.00022    2.84855
 51 O    -2.44910    0.00039   -0.90577
 52 O     2.44910    0.00039   -0.90577
 53 O     0.00000   -0.00533    1.66447
 54 O    -0.00000    0.00083   -1.35159
 55 Ti    0.00000   -0.01843    1.85922
 56 Ti    0.00000   -0.00598   -1.67181
 57 O    -0.97744   -0.01991    0.28529
 58 O     0.97744   -0.01991    0.28529
 59 O     0.00000   -0.04375   -0.71635
 60 O     0.00000   -0.06950    0.00646
 61 Ti    0.00000   -0.07049    0.01089
 62 Ti   -0.00000    0.03890    0.01487
 63 O    -0.02062    0.08828   -0.04053
 64 O     0.02062    0.08828   -0.04053
 65 O     0.00000   -0.06848    0.02971
 66 O     0.00000   -0.05709   -0.16722
 67 Ti    0.00000   -0.04648   -0.01573
 68 Ti   -0.00000    0.15355   -0.08285
 69 O     0.00709    0.01351   -0.03971
 70 O    -0.00709    0.01351   -0.03971
 71 O    -0.00000    0.08130    0.02899
 72 O    -0.00000    0.33483   -0.75446
 73 N     0.00000   -0.30304    0.86662
 74 O    -0.00000    0.84497   -0.72729
 75 N     0.00000   -0.87734    0.52679

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.466209   16.702966    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.043552   17.888607    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.460095   18.129563    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305226   -0.028929   18.000677    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252124   -0.028929   18.000677    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.451475   19.316051    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.485080   20.015950    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.136674   21.536540    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.431897   21.132892    ( 0.0000,  0.0000,  0.0000)
  21 O      4.503646   -0.067563   21.514127    ( 0.0000,  0.0000,  0.0000)
  22 O      2.053703   -0.067563   21.514127    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.411551   22.625502    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.432107   16.701078    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.938198   17.889835    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436776   18.139807    ( 0.0000,  0.0000,  0.0000)
  39 O      1.308027    2.948179   17.994537    ( 0.0000,  0.0000,  0.0000)
  40 O      5.249323    2.948179   17.994537    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.444368   19.305241    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.464061   20.013008    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.847486   21.536835    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.405158   21.125323    ( 0.0000,  0.0000,  0.0000)
  45 O      4.511647    2.919740   21.488443    ( 0.0000,  0.0000,  0.0000)
  46 O      2.045703    2.919740   21.488443    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.376094   22.627683    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.428005   16.697256    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.925762   17.884931    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419434   18.139401    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303339    5.928868   18.002989    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254010    5.928868   18.002989    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.423485   19.312566    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.446062   20.021875    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.829725   21.548147    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.385775   21.142383    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505618    5.894496   21.507379    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051732    5.894496   21.507379    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.361269   22.629291    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.015476   25.777498    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.756083   24.875577    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.540225   24.915164    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.719068   25.710405    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:28:26  -3.14   +inf  -622.237792    3      1      
iter:   2  03:30:56  -3.86  -3.85  -622.239291    3      1      
iter:   3  03:33:26  -4.15  -3.91  -622.238435    2      1      
iter:   4  03:35:55  -4.42  -4.05  -622.238916    2      1      
iter:   5  03:38:24  -4.67  -4.13  -622.238809    2      1      
iter:   6  03:40:53  -4.82  -4.27  -622.238889    2      1      
iter:   7  03:43:23  -5.31  -4.40  -622.238975    2      1      
iter:   8  03:45:53  -5.64  -4.65  -622.238989    2      1      
iter:   9  03:48:23  -5.88  -4.82  -622.238953    2      1      
iter:  10  03:50:54  -6.17  -4.89  -622.238887    2      1      
iter:  11  03:53:24  -6.53  -5.01  -622.238905    2      1      
iter:  12  03:55:55  -6.76  -5.17  -622.238876    2      1      
iter:  13  03:58:25  -6.96  -5.37  -622.238875    2      1      
iter:  14  04:00:55  -7.25  -5.51  -622.238878    2      1      
iter:  15  04:03:26  -7.56  -5.65  -622.238885    1      1      

Converged after 15 iterations.

Dipole moment: (-53.305316, -15.730018, 0.676433) |e|*Ang

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

Kinetic:       +667.430011
Potential:     -827.861553
External:        +0.000000
XC:            -493.866992
Entropy (-ST):   -0.268818
Local:          +32.194058
--------------------------
Free energy:   -622.373294
Extrapolated:  -622.238885

Fermi level: -5.29671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.31249    0.22221
  0   298     -5.41276    0.16920
  0   299     -5.14649    0.04046
  0   300     -5.09300    0.02563

  1   297     -6.33946    0.44443
  1   298     -5.40694    0.33364
  1   299     -5.14578    0.08046
  1   300     -4.88326    0.00700



Forces in eV/Ang:
  0 O     0.00000   -0.00127    2.34249
  1 Ti   -0.00000    0.00112   -3.85520
  2 Ti   -0.00000    0.00036    2.84820
  3 O    -2.44824   -0.00029   -0.90572
  4 O     2.44824   -0.00029   -0.90572
  5 O     0.00000   -0.00646    1.66865
  6 O     0.00000   -0.00719   -1.34914
  7 Ti    0.00000   -0.01202    1.83740
  8 Ti   -0.00000    0.00866   -1.63390
  9 O    -0.97141   -0.01809    0.28339
 10 O     0.97141   -0.01809    0.28339
 11 O     0.00000   -0.05355   -0.72192
 12 O     0.00000   -0.16199   -0.06922
 13 Ti   -0.00000    0.06575    0.03983
 14 Ti    0.00000   -0.04621    0.08661
 15 O    -0.08087   -0.03223   -0.01403
 16 O     0.08087   -0.03223   -0.01403
 17 O     0.00000   -0.02875   -0.09269
 18 O     0.00000   -0.15111   -0.16110
 19 Ti   -0.00000    0.06027    0.09277
 20 Ti    0.00000   -0.11050    0.20621
 21 O     0.04679   -0.00749   -0.09251
 22 O    -0.04679   -0.00749   -0.09251
 23 O     0.00000   -0.18257    0.09702
 24 O     0.00000   -0.00064    2.34213
 25 Ti   -0.00000    0.00228   -3.85363
 26 Ti    0.00000   -0.00061    2.84919
 27 O    -2.44835   -0.00049   -0.90580
 28 O     2.44835   -0.00049   -0.90580
 29 O     0.00000   -0.00690    1.66426
 30 O     0.00000   -0.00310   -1.35349
 31 Ti   -0.00000    0.02982    1.84829
 32 Ti    0.00000   -0.02280   -1.62848
 33 O    -0.96929   -0.02666    0.27153
 34 O     0.96929   -0.02666    0.27153
 35 O     0.00000   -0.04341   -0.76486
 36 O    -0.00000    0.17426   -0.08818
 37 Ti   -0.00000    0.05413   -0.01388
 38 Ti    0.00000   -0.00808    0.04134
 39 O    -0.14601    0.04014    0.03389
 40 O     0.14601    0.04014    0.03389
 41 O     0.00000   -0.00659    0.00731
 42 O     0.00000   -0.04551   -0.04905
 43 Ti    0.00000   -0.04795   -0.10690
 44 Ti   -0.00000    0.03814    0.06267
 45 O    -0.13602    0.01003   -0.00135
 46 O     0.13602    0.01003   -0.00135
 47 O    -0.00000    0.11457    0.11877
 48 O     0.00000   -0.00068    2.34249
 49 Ti    0.00000   -0.00055   -3.85438
 50 Ti    0.00000   -0.00021    2.84728
 51 O    -2.44826    0.00045   -0.90560
 52 O     2.44826    0.00045   -0.90560
 53 O     0.00000   -0.00517    1.66631
 54 O    -0.00000    0.00129   -1.34944
 55 Ti    0.00000   -0.02108    1.85848
 56 Ti    0.00000   -0.00553   -1.67445
 57 O    -0.97874   -0.01945    0.28684
 58 O     0.97874   -0.01945    0.28684
 59 O     0.00000   -0.04325   -0.71189
 60 O     0.00000   -0.07857    0.00379
 61 Ti    0.00000   -0.07857    0.01520
 62 Ti   -0.00000    0.04408    0.01838
 63 O    -0.02198    0.09704   -0.04321
 64 O     0.02198    0.09704   -0.04321
 65 O     0.00000   -0.07428    0.02490
 66 O     0.00000   -0.05746   -0.18990
 67 Ti    0.00000   -0.05306   -0.01483
 68 Ti   -0.00000    0.17322   -0.09256
 69 O    -0.00147    0.01786   -0.03903
 70 O     0.00147    0.01786   -0.03903
 71 O    -0.00000    0.09112    0.03211
 72 O    -0.00000    0.32285   -0.77511
 73 N     0.00000   -0.26945    0.99065
 74 O    -0.00000    0.89531   -0.76776
 75 N     0.00000   -0.95961    0.55886

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.466881   16.703667    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.043892   17.889196    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.460495   18.128801    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305130   -0.028188   18.000715    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252220   -0.028188   18.000715    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.451157   19.316740    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.484484   20.015834    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.137342   21.536080    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.431526   21.132675    ( 0.0000,  0.0000,  0.0000)
  21 O      4.503800   -0.067564   21.514903    ( 0.0000,  0.0000,  0.0000)
  22 O      2.053549   -0.067564   21.514903    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.411101   22.625045    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.431693   16.701750    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.937878   17.889592    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436439   18.140271    ( 0.0000,  0.0000,  0.0000)
  39 O      1.308382    2.948330   17.994309    ( 0.0000,  0.0000,  0.0000)
  40 O      5.248967    2.948330   17.994309    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.446081   19.304970    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.463578   20.012855    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.846699   21.536554    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.404157   21.124614    ( 0.0000,  0.0000,  0.0000)
  45 O      4.512238    2.919809   21.487089    ( 0.0000,  0.0000,  0.0000)
  46 O      2.045111    2.919809   21.487089    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.373797   22.627517    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.428754   16.697645    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.925965   17.884880    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419284   18.139396    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303452    5.928894   18.003462    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253897    5.928894   18.003462    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.424838   19.313662    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.445872   20.022816    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.828940   21.548494    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.384489   21.143376    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506101    5.893692   21.507046    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051249    5.893692   21.507046    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.359019   22.629148    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.010844   25.780333    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.749464   24.878527    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.540573   24.910319    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.724753   25.711213    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:23:25  -3.24   +inf  -622.230975    3      1      
iter:   2  04:25:55  -3.97  -3.80  -622.236925    3      1      
iter:   3  04:28:25  -4.41  -3.90  -622.235400    2      1      
iter:   4  04:30:53  -4.55  -3.99  -622.235489    2      1      
iter:   5  04:33:22  -4.94  -4.13  -622.236151    2      1      
iter:   6  04:35:50  -4.96  -4.22  -622.235781    2      1      
iter:   7  04:38:18  -5.59  -4.39  -622.235969    2      1      
iter:   8  04:40:48  -5.67  -4.47  -622.235956    2      1      
iter:   9  04:43:18  -5.93  -4.79  -622.235982    2      1      
iter:  10  04:45:49  -6.40  -4.89  -622.235952    2      1      
iter:  11  04:48:19  -6.63  -4.90  -622.235956    2      1      
iter:  12  04:50:50  -6.68  -4.90  -622.235971    2      1      
iter:  13  04:53:19  -6.55  -4.83  -622.235835    2      1      
iter:  14  04:55:48  -7.27  -5.17  -622.235858    2      1      
iter:  15  04:58:18  -7.31  -5.31  -622.235873    2      1      
iter:  16  05:00:44  -7.78  -5.57  -622.235874    1      1      

Converged after 16 iterations.

Dipole moment: (-53.305264, -15.825113, 0.683875) |e|*Ang

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

Kinetic:       +667.553545
Potential:     -827.965797
External:        +0.000000
XC:            -493.881718
Entropy (-ST):   -0.270238
Local:          +32.193216
--------------------------
Free energy:   -622.370993
Extrapolated:  -622.235874

Fermi level: -5.28736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.30566    0.22221
  0   298     -5.40258    0.16887
  0   299     -5.13743    0.04056
  0   300     -5.08548    0.02605

  1   297     -6.33268    0.44443
  1   298     -5.39674    0.33293
  1   299     -5.13673    0.08066
  1   300     -4.87594    0.00714



Forces in eV/Ang:
  0 O     0.00000   -0.00127    2.34252
  1 Ti   -0.00000    0.00117   -3.85601
  2 Ti   -0.00000    0.00038    2.84713
  3 O    -2.44743   -0.00030   -0.90561
  4 O     2.44743   -0.00030   -0.90561
  5 O     0.00000   -0.00639    1.67060
  6 O     0.00000   -0.00755   -1.34727
  7 Ti    0.00000   -0.01240    1.83467
  8 Ti   -0.00000    0.00890   -1.63374
  9 O    -0.97183   -0.01753    0.28427
 10 O     0.97183   -0.01753    0.28427
 11 O     0.00000   -0.05338   -0.72109
 12 O     0.00000   -0.17488   -0.08127
 13 Ti   -0.00000    0.07385    0.04316
 14 Ti    0.00000   -0.05462    0.09485
 15 O    -0.08139   -0.04039   -0.01393
 16 O     0.08139   -0.04039   -0.01393
 17 O     0.00000   -0.02363   -0.10674
 18 O     0.00000   -0.15459   -0.16792
 19 Ti   -0.00000    0.05765    0.10141
 20 Ti    0.00000   -0.11652    0.21608
 21 O     0.04076   -0.01227   -0.09351
 22 O    -0.04076   -0.01227   -0.09351
 23 O     0.00000   -0.18913    0.10539
 24 O     0.00000   -0.00061    2.34218
 25 Ti   -0.00000    0.00224   -3.85443
 26 Ti    0.00000   -0.00064    2.84821
 27 O    -2.44753   -0.00051   -0.90568
 28 O     2.44753   -0.00051   -0.90568
 29 O     0.00000   -0.00691    1.66624
 30 O     0.00000   -0.00306   -1.35207
 31 Ti   -0.00000    0.03281    1.84702
 32 Ti    0.00000   -0.02359   -1.62874
 33 O    -0.97003   -0.02668    0.27195
 34 O     0.97003   -0.02668    0.27195
 35 O     0.00000   -0.04286   -0.76700
 36 O    -0.00000    0.18855   -0.10169
 37 Ti   -0.00000    0.05908   -0.00529
 38 Ti    0.00000   -0.00480    0.04406
 39 O    -0.15266    0.04284    0.03684
 40 O     0.15266    0.04284    0.03684
 41 O     0.00000   -0.00589    0.00020
 42 O     0.00000   -0.04228   -0.05464
 43 Ti    0.00000   -0.04675   -0.11437
 44 Ti   -0.00000    0.04115    0.06206
 45 O    -0.14802    0.01004   -0.00889
 46 O     0.14802    0.01004   -0.00889
 47 O    -0.00000    0.13439    0.12515
 48 O     0.00000   -0.00068    2.34254
 49 Ti    0.00000   -0.00059   -3.85523
 50 Ti    0.00000   -0.00020    2.84614
 51 O    -2.44744    0.00050   -0.90547
 52 O     2.44744    0.00050   -0.90547
 53 O     0.00000   -0.00505    1.66818
 54 O    -0.00000    0.00170   -1.34749
 55 Ti    0.00000   -0.02379    1.85793
 56 Ti    0.00000   -0.00503   -1.67614
 57 O    -0.98015   -0.01917    0.28839
 58 O     0.98015   -0.01917    0.28839
 59 O     0.00000   -0.04293   -0.70813
 60 O     0.00000   -0.08647   -0.00013
 61 Ti    0.00000   -0.08515    0.02053
 62 Ti   -0.00000    0.04977    0.02427
 63 O    -0.02385    0.10357   -0.04520
 64 O     0.02385    0.10357   -0.04520
 65 O     0.00000   -0.08084    0.01659
 66 O     0.00000   -0.05603   -0.21311
 67 Ti    0.00000   -0.05927   -0.01138
 68 Ti   -0.00000    0.19146   -0.10099
 69 O    -0.01557    0.02258   -0.03600
 70 O     0.01557    0.02258   -0.03600
 71 O    -0.00000    0.10507    0.03628
 72 O    -0.00000    0.27912   -0.68237
 73 N     0.00000   -0.17438    0.92092
 74 O    -0.00000    0.88352   -0.74401
 75 N     0.00000   -0.97445    0.54870

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.467571   16.704246    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.044061   17.889736    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.460855   18.128185    ( 0.0000,  0.0000,  0.0000)
  15 O      1.305039   -0.027456   18.000830    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252310   -0.027456   18.000830    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.451178   19.317249    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.483934   20.015706    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.137900   21.535891    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.431287   21.132508    ( 0.0000,  0.0000,  0.0000)
  21 O      4.503895   -0.067496   21.515583    ( 0.0000,  0.0000,  0.0000)
  22 O      2.053454   -0.067496   21.515583    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.410529   22.624699    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.431521   16.702249    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.937690   17.889512    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.436203   18.140728    ( 0.0000,  0.0000,  0.0000)
  39 O      1.308632    2.948606   17.994127    ( 0.0000,  0.0000,  0.0000)
  40 O      5.248718    2.948606   17.994127    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.447914   19.304675    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.463109   20.012704    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.846069   21.536225    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.403419   21.123920    ( 0.0000,  0.0000,  0.0000)
  45 O      4.512699    2.919978   21.485738    ( 0.0000,  0.0000,  0.0000)
  46 O      2.044650    2.919978   21.485738    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.371766   22.627510    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.429554   16.698049    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.926155   17.884859    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419245   18.139614    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303513    5.929027   18.003843    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253836    5.929027   18.003843    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.426161   19.314630    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.445644   20.023515    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.828234   21.549064    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.383635   21.144214    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506378    5.893084   21.506809    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050971    5.893084   21.506809    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.357023   22.629203    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.006727   25.786717    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.741518   24.880484    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.541013   24.905432    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.729589   25.709799    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:16:06  -3.19   +inf  -622.237451    3      1      
iter:   2  05:18:36  -3.93  -3.76  -622.230318    3      1      
iter:   3  05:21:07  -4.35  -3.90  -622.230029    2      1      
iter:   4  05:23:36  -4.52  -4.02  -622.229492    2      1      
iter:   5  05:26:05  -4.79  -4.14  -622.229639    2      1      
iter:   6  05:28:33  -4.89  -4.29  -622.229481    2      1      
iter:   7  05:31:02  -5.41  -4.39  -622.229630    2      1      
iter:   8  05:33:31  -5.72  -4.67  -622.229701    2      1      
iter:   9  05:36:00  -6.10  -4.84  -622.229666    2      1      
iter:  10  05:38:31  -6.27  -4.95  -622.229612    2      1      
iter:  11  05:41:00  -6.62  -4.99  -622.229625    2      1      
iter:  12  05:43:30  -6.89  -5.07  -622.229589    2      1      
iter:  13  05:45:59  -7.10  -5.38  -622.229613    2      1      
iter:  14  05:48:29  -7.33  -5.45  -622.229611    2      1      
iter:  15  05:50:54  -7.57  -5.59  -622.229614    1      1      

Converged after 15 iterations.

Dipole moment: (-53.305256, -15.935155, 0.687354) |e|*Ang

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

Kinetic:       +667.500249
Potential:     -827.928713
External:        +0.000000
XC:            -493.856797
Entropy (-ST):   -0.271243
Local:          +32.191268
--------------------------
Free energy:   -622.365236
Extrapolated:  -622.229614

Fermi level: -5.28262

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.30245    0.22221
  0   298     -5.39716    0.16860
  0   299     -5.13305    0.04068
  0   300     -5.08188    0.02632

  1   297     -6.32950    0.44443
  1   298     -5.39133    0.33238
  1   299     -5.13237    0.08092
  1   300     -4.87241    0.00723



Forces in eV/Ang:
  0 O     0.00000   -0.00129    2.34263
  1 Ti   -0.00000    0.00122   -3.85652
  2 Ti   -0.00000    0.00040    2.84655
  3 O    -2.44680   -0.00033   -0.90553
  4 O     2.44680   -0.00033   -0.90553
  5 O     0.00000   -0.00635    1.67211
  6 O     0.00000   -0.00784   -1.34627
  7 Ti    0.00000   -0.01365    1.83342
  8 Ti   -0.00000    0.00932   -1.63341
  9 O    -0.97237   -0.01711    0.28497
 10 O     0.97237   -0.01711    0.28497
 11 O     0.00000   -0.05310   -0.71995
 12 O     0.00000   -0.18440   -0.08971
 13 Ti   -0.00000    0.07916    0.04494
 14 Ti    0.00000   -0.06187    0.09990
 15 O    -0.08144   -0.04647   -0.01376
 16 O     0.08144   -0.04647   -0.01376
 17 O     0.00000   -0.02006   -0.11440
 18 O     0.00000   -0.15677   -0.17069
 19 Ti   -0.00000    0.05685    0.10726
 20 Ti    0.00000   -0.12154    0.22355
 21 O     0.03768   -0.01594   -0.09385
 22 O    -0.03768   -0.01594   -0.09385
 23 O     0.00000   -0.18922    0.10824
 24 O     0.00000   -0.00057    2.34229
 25 Ti   -0.00000    0.00226   -3.85489
 26 Ti    0.00000   -0.00066    2.84771
 27 O    -2.44692   -0.00053   -0.90561
 28 O     2.44692   -0.00053   -0.90561
 29 O     0.00000   -0.00687    1.66768
 30 O     0.00000   -0.00307   -1.35144
 31 Ti   -0.00000    0.03574    1.84666
 32 Ti    0.00000   -0.02423   -1.62867
 33 O    -0.97066   -0.02663    0.27222
 34 O     0.97066   -0.02663    0.27222
 35 O     0.00000   -0.04230   -0.76974
 36 O    -0.00000    0.19873   -0.10984
 37 Ti   -0.00000    0.06301   -0.00218
 38 Ti    0.00000   -0.00092    0.04473
 39 O    -0.15603    0.04429    0.03913
 40 O     0.15603    0.04429    0.03913
 41 O     0.00000   -0.00208   -0.00915
 42 O     0.00000   -0.03889   -0.05593
 43 Ti    0.00000   -0.04903   -0.11914
 44 Ti   -0.00000    0.04532    0.06155
 45 O    -0.15537    0.00923   -0.01598
 46 O     0.15537    0.00923   -0.01598
 47 O    -0.00000    0.15459    0.13090
 48 O     0.00000   -0.00068    2.34267
 49 Ti    0.00000   -0.00069   -3.85577
 50 Ti    0.00000   -0.00020    2.84553
 51 O    -2.44680    0.00054   -0.90536
 52 O     2.44680    0.00054   -0.90536
 53 O     0.00000   -0.00490    1.66984
 54 O    -0.00000    0.00209   -1.34652
 55 Ti    0.00000   -0.02555    1.85875
 56 Ti    0.00000   -0.00461   -1.67707
 57 O    -0.98154   -0.01866    0.28962
 58 O     0.98154   -0.01866    0.28962
 59 O     0.00000   -0.04240   -0.70632
 60 O     0.00000   -0.09352   -0.00383
 61 Ti    0.00000   -0.09019    0.02380
 62 Ti   -0.00000    0.05241    0.02669
 63 O    -0.02479    0.10901   -0.04626
 64 O     0.02479    0.10901   -0.04626
 65 O     0.00000   -0.08645    0.00839
 66 O     0.00000   -0.05370   -0.22666
 67 Ti    0.00000   -0.06284   -0.01053
 68 Ti   -0.00000    0.20450   -0.10775
 69 O    -0.02293    0.02596   -0.03287
 70 O     0.02293    0.02596   -0.03287
 71 O    -0.00000    0.11891    0.03880
 72 O    -0.00000    0.37987   -0.76880
 73 N     0.00000   -0.26693    0.97530
 74 O    -0.00000    0.91919   -0.76511
 75 N     0.00000   -1.04563    0.58814

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.468037   16.704784    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.044300   17.890359    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.461103   18.127549    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304886   -0.026818   18.000864    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252463   -0.026818   18.000864    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.450870   19.317768    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.483195   20.015485    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.138610   21.535613    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.430789   21.132461    ( 0.0000,  0.0000,  0.0000)
  21 O      4.504001   -0.067586   21.516402    ( 0.0000,  0.0000,  0.0000)
  22 O      2.053348   -0.067586   21.516402    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.409984   22.624333    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.431334   16.702748    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.937439   17.889350    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435909   18.141243    ( 0.0000,  0.0000,  0.0000)
  39 O      1.308850    2.948811   17.993945    ( 0.0000,  0.0000,  0.0000)
  40 O      5.248499    2.948811   17.993945    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.449626   19.304300    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.462600   20.012434    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.845246   21.535852    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.402477   21.123196    ( 0.0000,  0.0000,  0.0000)
  45 O      4.513106    2.920043   21.484255    ( 0.0000,  0.0000,  0.0000)
  46 O      2.044243    2.920043   21.484255    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.369822   22.627485    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.430160   16.698416    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.926284   17.884863    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419172   18.139683    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303563    5.929167   18.004295    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253787    5.929167   18.004295    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.427381   19.315596    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.445479   20.024118    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.827355   21.549440    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.382589   21.145051    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506669    5.892313   21.506493    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050680    5.892313   21.506493    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.355006   22.629095    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.002265   25.789507    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.735606   24.883618    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.540693   24.900342    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.735174   25.711697    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:06:15  -3.23   +inf  -622.228691    3      1      
iter:   2  06:08:44  -3.95  -3.84  -622.227022    2      1      
iter:   3  06:11:14  -4.26  -3.94  -622.227047    2      1      
iter:   4  06:13:43  -4.62  -4.10  -622.226556    2      1      
iter:   5  06:16:12  -4.78  -4.17  -622.226837    2      1      
iter:   6  06:18:41  -5.03  -4.34  -622.226828    2      1      
iter:   7  06:21:10  -5.47  -4.46  -622.226952    2      1      
iter:   8  06:23:40  -5.85  -4.74  -622.226970    2      1      
iter:   9  06:26:09  -6.04  -4.86  -622.226942    2      1      
iter:  10  06:28:39  -6.39  -4.95  -622.226892    2      1      
iter:  11  06:31:09  -6.73  -5.06  -622.226885    2      1      
iter:  12  06:33:39  -7.00  -5.27  -622.226873    2      1      
iter:  13  06:36:09  -7.27  -5.45  -622.226876    2      1      
iter:  14  06:38:35  -7.60  -5.57  -622.226877    2      1      

Converged after 14 iterations.

Dipole moment: (-53.305178, -16.001691, 0.693217) |e|*Ang

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

Kinetic:       +667.536095
Potential:     -827.963068
External:        +0.000000
XC:            -493.853580
Entropy (-ST):   -0.272293
Local:          +32.189821
--------------------------
Free energy:   -622.363024
Extrapolated:  -622.226877

Fermi level: -5.27565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.29708    0.22221
  0   298     -5.38956    0.16834
  0   299     -5.12638    0.04078
  0   300     -5.07602    0.02658

  1   297     -6.32416    0.44443
  1   298     -5.38371    0.33183
  1   299     -5.12571    0.08112
  1   300     -4.86670    0.00732



Forces in eV/Ang:
  0 O     0.00000   -0.00129    2.34259
  1 Ti   -0.00000    0.00129   -3.85719
  2 Ti   -0.00000    0.00045    2.84583
  3 O    -2.44626   -0.00032   -0.90549
  4 O     2.44626   -0.00032   -0.90549
  5 O     0.00000   -0.00628    1.67348
  6 O     0.00000   -0.00811   -1.34509
  7 Ti    0.00000   -0.01435    1.83163
  8 Ti   -0.00000    0.00949   -1.63330
  9 O    -0.97271   -0.01658    0.28551
 10 O     0.97271   -0.01658    0.28551
 11 O     0.00000   -0.05292   -0.71919
 12 O     0.00000   -0.19238   -0.09810
 13 Ti   -0.00000    0.08455    0.04496
 14 Ti    0.00000   -0.06811    0.10383
 15 O    -0.07987   -0.05315   -0.01389
 16 O     0.07987   -0.05315   -0.01389
 17 O     0.00000   -0.01605   -0.12273
 18 O     0.00000   -0.15600   -0.17031
 19 Ti   -0.00000    0.05412    0.11209
 20 Ti    0.00000   -0.12367    0.22618
 21 O     0.03364   -0.01892   -0.09377
 22 O    -0.03364   -0.01892   -0.09377
 23 O     0.00000   -0.19092    0.11322
 24 O     0.00000   -0.00056    2.34224
 25 Ti   -0.00000    0.00224   -3.85552
 26 Ti    0.00000   -0.00074    2.84706
 27 O    -2.44636   -0.00056   -0.90555
 28 O     2.44636   -0.00056   -0.90555
 29 O     0.00000   -0.00688    1.66903
 30 O     0.00000   -0.00316   -1.35068
 31 Ti   -0.00000    0.03869    1.84619
 32 Ti    0.00000   -0.02480   -1.62895
 33 O    -0.97136   -0.02670    0.27263
 34 O     0.97136   -0.02670    0.27263
 35 O     0.00000   -0.04187   -0.77231
 36 O    -0.00000    0.20727   -0.11869
 37 Ti   -0.00000    0.06714    0.00230
 38 Ti   -0.00000    0.00375    0.04271
 39 O    -0.15842    0.04518    0.04157
 40 O     0.15842    0.04518    0.04157
 41 O     0.00000   -0.00584   -0.01784
 42 O     0.00000   -0.03457   -0.05337
 43 Ti    0.00000   -0.04739   -0.12389
 44 Ti   -0.00000    0.05069    0.06042
 45 O    -0.16084    0.00531   -0.02081
 46 O     0.16084    0.00531   -0.02081
 47 O    -0.00000    0.17730    0.13275
 48 O     0.00000   -0.00068    2.34262
 49 Ti    0.00000   -0.00076   -3.85648
 50 Ti    0.00000   -0.00017    2.84471
 51 O    -2.44625    0.00057   -0.90532
 52 O     2.44625    0.00057   -0.90532
 53 O     0.00000   -0.00478    1.67116
 54 O    -0.00000    0.00253   -1.34536
 55 Ti    0.00000   -0.02791    1.85912
 56 Ti    0.00000   -0.00423   -1.67772
 57 O    -0.98277   -0.01841    0.29063
 58 O     0.98277   -0.01841    0.29063
 59 O     0.00000   -0.04189   -0.70420
 60 O     0.00000   -0.09988   -0.00743
 61 Ti    0.00000   -0.09419    0.02667
 62 Ti   -0.00000    0.05476    0.02922
 63 O    -0.02554    0.11326   -0.04808
 64 O     0.02554    0.11326   -0.04808
 65 O     0.00000   -0.09714   -0.00174
 66 O     0.00000   -0.05200   -0.23851
 67 Ti    0.00000   -0.06644   -0.00863
 68 Ti   -0.00000    0.21538   -0.11473
 69 O    -0.03099    0.03105   -0.02954
 70 O     0.03099    0.03105   -0.02954
 71 O    -0.00000    0.13965    0.04272
 72 O    -0.00000    0.36010   -0.70656
 73 N     0.00000   -0.26111    0.93282
 74 O    -0.00000    0.88076   -0.70470
 75 N     0.00000   -1.03343    0.48103

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.468440   16.705263    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.044517   17.890968    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.461262   18.126892    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304757   -0.026274   18.000937    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252592   -0.026274   18.000937    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.450608   19.318282    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.482526   20.015302    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.139376   21.535326    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.430171   21.132500    ( 0.0000,  0.0000,  0.0000)
  21 O      4.504081   -0.067720   21.517360    ( 0.0000,  0.0000,  0.0000)
  22 O      2.053268   -0.067720   21.517360    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.409436   22.624011    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.431284   16.703149    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.937227   17.889235    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435687   18.141692    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309027    2.948980   17.993801    ( 0.0000,  0.0000,  0.0000)
  40 O      5.248322    2.948980   17.993801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.451320   19.303745    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.462162   20.012251    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.844363   21.535413    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.401559   21.122447    ( 0.0000,  0.0000,  0.0000)
  45 O      4.513485    2.920033   21.482694    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043865    2.920033   21.482694    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.368115   22.627445    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.430700   16.698780    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.926349   17.884894    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419097   18.139699    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303627    5.929330   18.004808    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253722    5.929330   18.004808    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.428578   19.316494    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.445405   20.024602    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.826404   21.549785    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.381562   21.145832    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506900    5.891590   21.506266    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050449    5.891590   21.506266    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.353190   22.628959    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.997712   25.792267    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.729965   24.886623    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.539955   24.894784    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.741022   25.713556    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:56:06  -3.22   +inf  -622.226718    3      1      
iter:   2  06:58:36  -3.92  -3.85  -622.223576    3      1      
iter:   3  07:01:06  -4.28  -3.96  -622.223822    2      1      
iter:   4  07:03:34  -4.56  -4.10  -622.223267    2      1      
iter:   5  07:06:03  -4.75  -4.17  -622.223509    2      1      
iter:   6  07:08:31  -4.97  -4.34  -622.223350    2      1      
iter:   7  07:11:00  -5.46  -4.46  -622.223618    2      1      
iter:   8  07:13:29  -5.83  -4.77  -622.223620    2      1      
iter:   9  07:16:00  -6.05  -4.89  -622.223545    2      1      
iter:  10  07:18:30  -6.38  -4.98  -622.223477    2      1      
iter:  11  07:21:01  -6.82  -5.11  -622.223524    2      1      
iter:  12  07:23:31  -7.02  -5.22  -622.223524    2      1      
iter:  13  07:26:03  -7.29  -5.50  -622.223529    2      1      
iter:  14  07:28:27  -7.61  -5.56  -622.223513    1      1      

Converged after 14 iterations.

Dipole moment: (-53.305099, -16.043963, 0.698464) |e|*Ang

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

Kinetic:       +667.542826
Potential:     -827.973638
External:        +0.000000
XC:            -493.844365
Entropy (-ST):   -0.273280
Local:          +32.188304
--------------------------
Free energy:   -622.360153
Extrapolated:  -622.223513

Fermi level: -5.26930

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.29225    0.22221
  0   298     -5.38259    0.16809
  0   299     -5.12032    0.04088
  0   300     -5.07079    0.02684

  1   297     -6.31936    0.44443
  1   298     -5.37674    0.33131
  1   299     -5.11966    0.08132
  1   300     -4.86154    0.00741



Forces in eV/Ang:
  0 O     0.00000   -0.00129    2.34260
  1 Ti   -0.00000    0.00128   -3.85753
  2 Ti   -0.00000    0.00045    2.84533
  3 O    -2.44573   -0.00032   -0.90546
  4 O     2.44573   -0.00032   -0.90546
  5 O     0.00000   -0.00626    1.67455
  6 O     0.00000   -0.00837   -1.34406
  7 Ti    0.00000   -0.01542    1.82980
  8 Ti   -0.00000    0.00944   -1.63282
  9 O    -0.97288   -0.01618    0.28598
 10 O     0.97288   -0.01618    0.28598
 11 O     0.00000   -0.05283   -0.71803
 12 O     0.00000   -0.19823   -0.10509
 13 Ti   -0.00000    0.08857    0.04421
 14 Ti    0.00000   -0.07297    0.10764
 15 O    -0.07878   -0.05831   -0.01460
 16 O     0.07878   -0.05831   -0.01460
 17 O     0.00000   -0.01244   -0.13002
 18 O     0.00000   -0.15449   -0.17065
 19 Ti   -0.00000    0.05306    0.11657
 20 Ti    0.00000   -0.12426    0.22704
 21 O     0.02986   -0.02138   -0.09314
 22 O    -0.02986   -0.02138   -0.09314
 23 O     0.00000   -0.19133    0.11593
 24 O     0.00000   -0.00054    2.34224
 25 Ti   -0.00000    0.00228   -3.85585
 26 Ti    0.00000   -0.00073    2.84665
 27 O    -2.44584   -0.00058   -0.90552
 28 O     2.44584   -0.00058   -0.90552
 29 O     0.00000   -0.00686    1.66999
 30 O     0.00000   -0.00323   -1.35008
 31 Ti   -0.00000    0.04155    1.84551
 32 Ti    0.00000   -0.02493   -1.62892
 33 O    -0.97183   -0.02673    0.27292
 34 O     0.97183   -0.02673    0.27292
 35 O     0.00000   -0.04132   -0.77427
 36 O    -0.00000    0.21323   -0.12562
 37 Ti   -0.00000    0.07018    0.00520
 38 Ti   -0.00000    0.00728    0.04110
 39 O    -0.16011    0.04646    0.04352
 40 O     0.16011    0.04646    0.04352
 41 O     0.00000   -0.01244   -0.02318
 42 O     0.00000   -0.03067   -0.05292
 43 Ti    0.00000   -0.04579   -0.12663
 44 Ti   -0.00000    0.05504    0.05893
 45 O    -0.16525    0.00123   -0.02417
 46 O     0.16525    0.00123   -0.02417
 47 O    -0.00000    0.19871    0.13434
 48 O     0.00000   -0.00068    2.34263
 49 Ti    0.00000   -0.00079   -3.85681
 50 Ti    0.00000   -0.00017    2.84421
 51 O    -2.44571    0.00061   -0.90527
 52 O     2.44571    0.00061   -0.90527
 53 O     0.00000   -0.00468    1.67223
 54 O    -0.00000    0.00292   -1.34444
 55 Ti    0.00000   -0.02980    1.85941
 56 Ti    0.00000   -0.00398   -1.67749
 57 O    -0.98373   -0.01808    0.29149
 58 O     0.98373   -0.01808    0.29149
 59 O     0.00000   -0.04150   -0.70231
 60 O     0.00000   -0.10478   -0.01121
 61 Ti    0.00000   -0.09651    0.02818
 62 Ti   -0.00000    0.05676    0.03194
 63 O    -0.02700    0.11683   -0.05017
 64 O     0.02700    0.11683   -0.05017
 65 O     0.00000   -0.10934   -0.01194
 66 O     0.00000   -0.05084   -0.24795
 67 Ti    0.00000   -0.06756   -0.00701
 68 Ti   -0.00000    0.22571   -0.12082
 69 O    -0.03796    0.03462   -0.02731
 70 O     0.03796    0.03462   -0.02731
 71 O    -0.00000    0.16023    0.04643
 72 O    -0.00000    0.31942   -0.65247
 73 N     0.00000   -0.24914    0.91006
 74 O    -0.00000    0.84799   -0.66106
 75 N     0.00000   -1.00994    0.40882

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.468658   16.705698    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.044741   17.891567    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.461360   18.126344    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304562   -0.025678   18.000826    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252788   -0.025678   18.000826    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.450073   19.318703    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.481369   20.015046    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.140085   21.535176    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.429555   21.132517    ( 0.0000,  0.0000,  0.0000)
  21 O      4.504269   -0.067844   21.518048    ( 0.0000,  0.0000,  0.0000)
  22 O      2.053081   -0.067844   21.518048    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.408714   22.623743    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.431244   16.703531    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.937020   17.888967    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435465   18.142128    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309145    2.949279   17.993626    ( 0.0000,  0.0000,  0.0000)
  40 O      5.248204    2.949279   17.993626    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452679   19.303250    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.461466   20.012079    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.843528   21.534991    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.400750   21.121763    ( 0.0000,  0.0000,  0.0000)
  45 O      4.513862    2.919915   21.481127    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043488    2.919915   21.481127    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.366452   22.627489    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.431124   16.699196    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.926375   17.884864    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.419017   18.139746    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303668    5.929632   18.005116    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253681    5.929632   18.005116    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.429341   19.317375    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.445076   20.025087    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.825485   21.550126    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.380617   21.146480    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507216    5.890866   21.505798    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050133    5.890866   21.505798    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.351408   22.628908    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.992539   25.794058    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.725703   24.889824    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.538425   24.888839    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.747590   25.716392    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:43:35  -3.16   +inf  -622.226502    3      1      
iter:   2  07:46:05  -3.82  -3.80  -622.220060    3      1      
iter:   3  07:48:35  -4.20  -3.96  -622.220322    2      1      
iter:   4  07:51:04  -4.43  -4.07  -622.219851    2      1      
iter:   5  07:53:33  -4.64  -4.17  -622.220133    2      1      
iter:   6  07:56:01  -4.90  -4.34  -622.219789    2      1      
iter:   7  07:58:31  -5.35  -4.44  -622.220222    2      1      
iter:   8  08:01:00  -5.76  -4.78  -622.220185    2      1      
iter:   9  08:03:30  -6.04  -4.83  -622.220142    2      1      
iter:  10  08:06:00  -6.24  -4.93  -622.219967    2      1      
iter:  11  08:08:30  -6.60  -5.02  -622.220056    2      1      
iter:  12  08:11:00  -6.88  -5.13  -622.220036    2      1      
iter:  13  08:13:30  -7.15  -5.28  -622.220076    2      1      
iter:  14  08:15:55  -7.45  -5.57  -622.220063    1      1      

Converged after 14 iterations.

Dipole moment: (-53.305039, -16.098850, 0.702830) |e|*Ang

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

Kinetic:       +667.503179
Potential:     -827.948054
External:        +0.000000
XC:            -493.825779
Entropy (-ST):   -0.274083
Local:          +32.187632
--------------------------
Free energy:   -622.357104
Extrapolated:  -622.220063

Fermi level: -5.26405

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.28822    0.22221
  0   298     -5.37681    0.16787
  0   299     -5.11541    0.04099
  0   300     -5.06641    0.02705

  1   297     -6.31536    0.44443
  1   298     -5.37094    0.33084
  1   299     -5.11476    0.08155
  1   300     -4.85721    0.00747



Forces in eV/Ang:
  0 O     0.00000   -0.00129    2.34267
  1 Ti   -0.00000    0.00132   -3.85774
  2 Ti   -0.00000    0.00045    2.84512
  3 O    -2.44519   -0.00031   -0.90540
  4 O     2.44519   -0.00031   -0.90540
  5 O     0.00000   -0.00622    1.67569
  6 O     0.00000   -0.00852   -1.34342
  7 Ti    0.00000   -0.01639    1.82917
  8 Ti   -0.00000    0.00906   -1.63253
  9 O    -0.97335   -0.01583    0.28648
 10 O     0.97335   -0.01583    0.28648
 11 O     0.00000   -0.05247   -0.71800
 12 O     0.00000   -0.20250   -0.11209
 13 Ti   -0.00000    0.09274    0.04327
 14 Ti    0.00000   -0.07758    0.11047
 15 O    -0.07538   -0.06467   -0.01433
 16 O     0.07538   -0.06467   -0.01433
 17 O     0.00000   -0.00839   -0.13828
 18 O     0.00000   -0.14560   -0.16780
 19 Ti   -0.00000    0.05034    0.11863
 20 Ti    0.00000   -0.12497    0.22630
 21 O     0.02336   -0.02502   -0.09263
 22 O    -0.02336   -0.02502   -0.09263
 23 O     0.00000   -0.18745    0.11694
 24 O     0.00000   -0.00053    2.34230
 25 Ti   -0.00000    0.00227   -3.85606
 26 Ti    0.00000   -0.00075    2.84651
 27 O    -2.44529   -0.00061   -0.90545
 28 O     2.44529   -0.00061   -0.90545
 29 O     0.00000   -0.00687    1.67111
 30 O     0.00000   -0.00336   -1.34978
 31 Ti   -0.00000    0.04394    1.84572
 32 Ti    0.00000   -0.02495   -1.62930
 33 O    -0.97259   -0.02678    0.27348
 34 O     0.97259   -0.02678    0.27348
 35 O     0.00000   -0.04088   -0.77639
 36 O    -0.00000    0.21745   -0.13320
 37 Ti   -0.00000    0.07239    0.01037
 38 Ti   -0.00000    0.01115    0.03823
 39 O    -0.15948    0.04597    0.04528
 40 O     0.15948    0.04597    0.04528
 41 O     0.00000   -0.02374   -0.02681
 42 O     0.00000   -0.02321   -0.05135
 43 Ti    0.00000   -0.04533   -0.12818
 44 Ti   -0.00000    0.05778    0.05577
 45 O    -0.16875   -0.00430   -0.02466
 46 O     0.16875   -0.00430   -0.02466
 47 O    -0.00000    0.22177    0.13364
 48 O     0.00000   -0.00067    2.34270
 49 Ti    0.00000   -0.00084   -3.85706
 50 Ti    0.00000   -0.00016    2.84402
 51 O    -2.44517    0.00063   -0.90520
 52 O     2.44517    0.00063   -0.90520
 53 O     0.00000   -0.00460    1.67341
 54 O    -0.00000    0.00326   -1.34387
 55 Ti    0.00000   -0.03130    1.86061
 56 Ti    0.00000   -0.00365   -1.67699
 57 O    -0.98491   -0.01786    0.29240
 58 O     0.98491   -0.01786    0.29240
 59 O     0.00000   -0.04111   -0.70156
 60 O     0.00000   -0.10926   -0.01596
 61 Ti    0.00000   -0.09766    0.03058
 62 Ti   -0.00000    0.05850    0.03472
 63 O    -0.02842    0.11809   -0.05139
 64 O     0.02842    0.11809   -0.05139
 65 O     0.00000   -0.12008   -0.02236
 66 O     0.00000   -0.04834   -0.25814
 67 Ti    0.00000   -0.06742   -0.00610
 68 Ti   -0.00000    0.23462   -0.12574
 69 O    -0.04739    0.03799   -0.02210
 70 O     0.04739    0.03799   -0.02210
 71 O    -0.00000    0.18374    0.04893
 72 O    -0.00000    0.28547   -0.62143
 73 N     0.00000   -0.20262    0.90288
 74 O    -0.00000    0.81379   -0.61078
 75 N     0.00000   -0.96892    0.37361

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.468847   16.706269    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045110   17.892241    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.461552   18.125834    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304262   -0.024856   18.000420    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253088   -0.024856   18.000420    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.448984   19.319177    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.479452   20.014667    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.140696   21.535047    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.429019   21.132365    ( 0.0000,  0.0000,  0.0000)
  21 O      4.504653   -0.067869   21.518285    ( 0.0000,  0.0000,  0.0000)
  22 O      2.052696   -0.067869   21.518285    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.407695   22.623456    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.430902   16.704124    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.936657   17.888429    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.435083   18.142660    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309304    2.949699   17.993310    ( 0.0000,  0.0000,  0.0000)
  40 O      5.248045    2.949699   17.993310    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.453800   19.303053    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.460254   20.011796    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.842817   21.534715    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.399844   21.121197    ( 0.0000,  0.0000,  0.0000)
  45 O      4.514347    2.919809   21.479623    ( 0.0000,  0.0000,  0.0000)
  46 O      2.043002    2.919809   21.479623    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.364108   22.627555    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.431558   16.699751    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.926389   17.884767    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418887   18.139792    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303726    5.929975   18.005172    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253623    5.929975   18.005172    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.429845   19.318479    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.444299   20.025835    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.824671   21.550456    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.379475   21.147193    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507812    5.890026   21.504843    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049538    5.890026   21.504843    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.348933   22.628887    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.986950   25.793424    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.722924   24.893024    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.537088   24.883773    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.754081   25.720924    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:31:06  -3.12   +inf  -622.226996    3      1      
iter:   2  08:33:35  -3.73  -3.60  -622.217481    3      1      
iter:   3  08:36:06  -4.05  -3.81  -622.217563    2      1      
iter:   4  08:38:36  -4.37  -4.01  -622.217176    2      1      
iter:   5  08:41:05  -4.62  -4.07  -622.217409    1      1      
iter:   6  08:43:35  -4.84  -4.26  -622.216905    2      1      
iter:   7  08:46:05  -5.28  -4.39  -622.217425    2      1      
iter:   8  08:48:35  -5.56  -4.63  -622.217459    2      1      
iter:   9  08:51:03  -5.95  -4.72  -622.217412    2      1      
iter:  10  08:53:33  -6.22  -4.81  -622.217241    2      1      
iter:  11  08:56:03  -6.48  -4.92  -622.217300    2      1      
iter:  12  08:58:33  -6.76  -5.08  -622.217259    2      1      
iter:  13  09:01:04  -7.02  -5.15  -622.217312    2      1      
iter:  14  09:03:33  -7.40  -5.43  -622.217304    2      1      
iter:  15  09:05:59  -7.49  -5.52  -622.217303    2      1      

Converged after 15 iterations.

Dipole moment: (-53.305033, -16.205751, 0.706574) |e|*Ang

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

Kinetic:       +667.441880
Potential:     -827.906321
External:        +0.000000
XC:            -493.803387
Entropy (-ST):   -0.274799
Local:          +32.187925
--------------------------
Free energy:   -622.354703
Extrapolated:  -622.217303

Fermi level: -5.25950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.28478    0.22221
  0   298     -5.37176    0.16766
  0   299     -5.11124    0.04112
  0   300     -5.06260    0.02722

  1   297     -6.31195    0.44443
  1   298     -5.36586    0.33039
  1   299     -5.11059    0.08180
  1   300     -4.85349    0.00754



Forces in eV/Ang:
  0 O     0.00000   -0.00130    2.34271
  1 Ti   -0.00000    0.00140   -3.85863
  2 Ti   -0.00000    0.00045    2.84471
  3 O    -2.44467   -0.00033   -0.90544
  4 O     2.44467   -0.00033   -0.90544
  5 O     0.00000   -0.00620    1.67704
  6 O     0.00000   -0.00878   -1.34323
  7 Ti    0.00000   -0.01671    1.82891
  8 Ti   -0.00000    0.00864   -1.63327
  9 O    -0.97433   -0.01564    0.28697
 10 O     0.97433   -0.01564    0.28697
 11 O     0.00000   -0.05182   -0.72029
 12 O     0.00000   -0.20843   -0.12280
 13 Ti   -0.00000    0.09925    0.04404
 14 Ti    0.00000   -0.08483    0.11447
 15 O    -0.06936   -0.07451   -0.01270
 16 O     0.06936   -0.07451   -0.01270
 17 O     0.00000   -0.00388   -0.15105
 18 O     0.00000   -0.12529   -0.16210
 19 Ti   -0.00000    0.04467    0.12080
 20 Ti    0.00000   -0.12842    0.22925
 21 O     0.01304   -0.03161   -0.08975
 22 O    -0.01304   -0.03161   -0.08975
 23 O     0.00000   -0.18317    0.11774
 24 O     0.00000   -0.00049    2.34236
 25 Ti   -0.00000    0.00220   -3.85698
 26 Ti    0.00000   -0.00078    2.84615
 27 O    -2.44477   -0.00062   -0.90549
 28 O     2.44477   -0.00062   -0.90549
 29 O     0.00000   -0.00688    1.67267
 30 O     0.00000   -0.00335   -1.34994
 31 Ti   -0.00000    0.04621    1.84657
 32 Ti    0.00000   -0.02537   -1.63091
 33 O    -0.97395   -0.02679    0.27399
 34 O     0.97395   -0.02679    0.27399
 35 O     0.00000   -0.04040   -0.78076
 36 O    -0.00000    0.22505   -0.14478
 37 Ti   -0.00000    0.07557    0.02128
 38 Ti   -0.00000    0.01670    0.03568
 39 O    -0.15869    0.04469    0.04785
 40 O     0.15869    0.04469    0.04785
 41 O     0.00000   -0.03586   -0.03408
 42 O     0.00000   -0.00909   -0.04957
 43 Ti    0.00000   -0.04673   -0.13102
 44 Ti   -0.00000    0.06013    0.05205
 45 O    -0.17459   -0.01236   -0.02585
 46 O     0.17459   -0.01236   -0.02585
 47 O    -0.00000    0.26006    0.12994
 48 O     0.00000   -0.00070    2.34277
 49 Ti    0.00000   -0.00085   -3.85807
 50 Ti    0.00000   -0.00014    2.84355
 51 O    -2.44463    0.00066   -0.90523
 52 O     2.44463    0.00066   -0.90523
 53 O     0.00000   -0.00455    1.67497
 54 O    -0.00000    0.00355   -1.34363
 55 Ti    0.00000   -0.03334    1.86209
 56 Ti    0.00000   -0.00301   -1.67777
 57 O    -0.98672   -0.01772    0.29351
 58 O     0.98672   -0.01772    0.29351
 59 O     0.00000   -0.04091   -0.70173
 60 O     0.00000   -0.11535   -0.02261
 61 Ti    0.00000   -0.10187    0.03655
 62 Ti   -0.00000    0.06140    0.03928
 63 O    -0.02997    0.11972   -0.05105
 64 O     0.02997    0.11972   -0.05105
 65 O     0.00000   -0.12884   -0.03531
 66 O     0.00000   -0.04325   -0.27400
 67 Ti    0.00000   -0.07124   -0.00361
 68 Ti   -0.00000    0.24571   -0.13078
 69 O    -0.06336    0.04164   -0.01122
 70 O     0.06336    0.04164   -0.01122
 71 O    -0.00000    0.22395    0.05045
 72 O    -0.00000    0.21755   -0.56269
 73 N     0.00000   -0.12610    0.85027
 74 O    -0.00000    0.71200   -0.51529
 75 N     0.00000   -0.88811    0.25611

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.469052   16.706753    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045364   17.892826    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.461728   18.125332    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304029   -0.024119   18.000173    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253321   -0.024119   18.000173    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.448304   19.319588    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477918   20.014371    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.141315   21.534957    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.428594   21.132211    ( 0.0000,  0.0000,  0.0000)
  21 O      4.504933   -0.067903   21.518649    ( 0.0000,  0.0000,  0.0000)
  22 O      2.052416   -0.067903   21.518649    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.406926   22.623187    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.430688   16.704625    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.936417   17.888011    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.434805   18.143133    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309476    2.950098   17.993067    ( 0.0000,  0.0000,  0.0000)
  40 O      5.247873    2.950098   17.993067    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.455049   19.302741    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.459333   20.011601    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.842134   21.534390    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.399101   21.120593    ( 0.0000,  0.0000,  0.0000)
  45 O      4.514797    2.919743   21.478143    ( 0.0000,  0.0000,  0.0000)
  46 O      2.042553    2.919743   21.478143    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.362118   22.627639    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.431998   16.700197    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.926481   17.884661    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418789   18.139888    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303770    5.930308   18.005306    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253579    5.930308   18.005306    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.430425   19.319400    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443754   20.026516    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.823871   21.550830    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.378507   21.147825    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508278    5.889291   21.504136    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049072    5.889291   21.504136    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.346832   22.628928    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.981916   25.794993    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.718706   24.896110    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.535827   24.878172    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.760404   25.724373    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:37:44  -3.17   +inf  -622.225822    3      1      
iter:   2  09:40:13  -3.81  -3.61  -622.213835    3      1      
iter:   3  09:42:44  -4.17  -3.86  -622.213103    2      1      
iter:   4  09:45:13  -4.47  -4.02  -622.213074    2      1      
iter:   5  09:47:41  -4.67  -4.11  -622.212492    2      1      
iter:   6  09:50:10  -4.98  -4.30  -622.213824    2      1      
iter:   7  09:52:39  -5.40  -4.35  -622.213087    2      1      
iter:   8  09:55:08  -5.65  -4.60  -622.213158    2      1      
iter:   9  09:57:38  -6.07  -4.70  -622.213088    2      1      
iter:  10  10:00:08  -6.32  -4.76  -622.212964    2      1      
iter:  11  10:02:37  -6.61  -4.91  -622.213025    2      1      
iter:  12  10:05:08  -6.85  -5.07  -622.212979    2      1      
iter:  13  10:07:37  -7.08  -5.21  -622.212969    2      1      
iter:  14  10:10:02  -7.45  -5.41  -622.212959    2      1      

Converged after 14 iterations.

Dipole moment: (-53.305034, -16.300593, 0.709248) |e|*Ang

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

Kinetic:       +667.322758
Potential:     -827.818421
External:        +0.000000
XC:            -493.767457
Entropy (-ST):   -0.275514
Local:          +32.187919
--------------------------
Free energy:   -622.350716
Extrapolated:  -622.212959

Fermi level: -5.25591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.28233    0.22221
  0   298     -5.36764    0.16744
  0   299     -5.10804    0.04125
  0   300     -5.05981    0.02741

  1   297     -6.30952    0.44443
  1   298     -5.36173    0.32993
  1   299     -5.10741    0.08208
  1   300     -4.85069    0.00759



Forces in eV/Ang:
  0 O     0.00000   -0.00130    2.34280
  1 Ti   -0.00000    0.00147   -3.85893
  2 Ti   -0.00000    0.00046    2.84462
  3 O    -2.44419   -0.00033   -0.90542
  4 O     2.44419   -0.00033   -0.90542
  5 O     0.00000   -0.00616    1.67832
  6 O     0.00000   -0.00897   -1.34302
  7 Ti    0.00000   -0.01760    1.82879
  8 Ti   -0.00000    0.00834   -1.63339
  9 O    -0.97513   -0.01540    0.28745
 10 O     0.97513   -0.01540    0.28745
 11 O     0.00000   -0.05126   -0.72134
 12 O     0.00000   -0.21301   -0.13143
 13 Ti   -0.00000    0.10439    0.04472
 14 Ti    0.00000   -0.09098    0.11838
 15 O    -0.06493   -0.08219   -0.01206
 16 O     0.06493   -0.08219   -0.01206
 17 O     0.00000   -0.00211   -0.16046
 18 O     0.00000   -0.10510   -0.15946
 19 Ti   -0.00000    0.04188    0.12367
 20 Ti    0.00000   -0.13162    0.23244
 21 O     0.00541   -0.03665   -0.08757
 22 O    -0.00541   -0.03665   -0.08757
 23 O     0.00000   -0.18237    0.11828
 24 O     0.00000   -0.00047    2.34247
 25 Ti   -0.00000    0.00215   -3.85731
 26 Ti    0.00000   -0.00079    2.84613
 27 O    -2.44428   -0.00064   -0.90547
 28 O     2.44428   -0.00064   -0.90547
 29 O     0.00000   -0.00689    1.67412
 30 O     0.00000   -0.00341   -1.35002
 31 Ti   -0.00000    0.04866    1.84732
 32 Ti    0.00000   -0.02563   -1.63171
 33 O    -0.97512   -0.02677    0.27457
 34 O     0.97512   -0.02677    0.27457
 35 O     0.00000   -0.03998   -0.78422
 36 O    -0.00000    0.23113   -0.15364
 37 Ti   -0.00000    0.07857    0.02920
 38 Ti   -0.00000    0.02108    0.03381
 39 O    -0.15850    0.04399    0.04980
 40 O     0.15850    0.04399    0.04980
 41 O     0.00000   -0.05013   -0.03943
 42 O    -0.00000    0.00174   -0.05053
 43 Ti    0.00000   -0.04756   -0.13250
 44 Ti   -0.00000    0.06232    0.04973
 45 O    -0.18054   -0.01993   -0.02606
 46 O     0.18054   -0.01993   -0.02606
 47 O    -0.00000    0.28893    0.12571
 48 O     0.00000   -0.00071    2.34289
 49 Ti    0.00000   -0.00088   -3.85842
 50 Ti    0.00000   -0.00014    2.84345
 51 O    -2.44414    0.00069   -0.90518
 52 O     2.44414    0.00069   -0.90518
 53 O     0.00000   -0.00449    1.67637
 54 O    -0.00000    0.00384   -1.34338
 55 Ti    0.00000   -0.03499    1.86369
 56 Ti    0.00000   -0.00251   -1.67805
 57 O    -0.98829   -0.01758    0.29452
 58 O     0.98829   -0.01758    0.29452
 59 O     0.00000   -0.04054   -0.70153
 60 O     0.00000   -0.11963   -0.02789
 61 Ti    0.00000   -0.10607    0.04163
 62 Ti   -0.00000    0.06376    0.04294
 63 O    -0.03152    0.12162   -0.05106
 64 O     0.03152    0.12162   -0.05106
 65 O     0.00000   -0.13677   -0.04522
 66 O     0.00000   -0.04023   -0.28668
 67 Ti    0.00000   -0.07320   -0.00067
 68 Ti   -0.00000    0.25483   -0.13436
 69 O    -0.07555    0.04356   -0.00419
 70 O     0.07555    0.04356   -0.00419
 71 O    -0.00000    0.26071    0.05131
 72 O    -0.00000    0.19732   -0.55101
 73 N     0.00000   -0.06904    0.84131
 74 O    -0.00000    0.61375   -0.42336
 75 N     0.00000   -0.82692    0.10590

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.469211   16.707121    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045476   17.893300    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.461859   18.124833    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303859   -0.023499   18.000115    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253491   -0.023499   18.000115    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.448086   19.319946    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.476877   20.014156    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.141945   21.534913    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.428265   21.132104    ( 0.0000,  0.0000,  0.0000)
  21 O      4.505117   -0.067961   21.519183    ( 0.0000,  0.0000,  0.0000)
  22 O      2.052232   -0.067961   21.519183    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.406460   22.622952    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.430659   16.705015    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.936347   17.887701    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.434664   18.143521    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309642    2.950470   17.992928    ( 0.0000,  0.0000,  0.0000)
  40 O      5.247708    2.950470   17.992928    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.456402   19.302253    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.458776   20.011522    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.841445   21.533976    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.398578   21.119971    ( 0.0000,  0.0000,  0.0000)
  45 O      4.515192    2.919689   21.476682    ( 0.0000,  0.0000,  0.0000)
  46 O      2.042158    2.919689   21.476682    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.360550   22.627736    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.432409   16.700501    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.926654   17.884528    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418717   18.139997    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303802    5.930648   18.005546    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253548    5.930648   18.005546    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.431090   19.320117    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443511   20.027136    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.823056   21.551222    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.377719   21.148339    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508628    5.888652   21.503717    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048722    5.888652   21.503717    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.345244   22.629022    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.977777   25.798686    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.713217   24.899304    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.534331   24.871633    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.766598   25.726345    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:51:57  -3.18   +inf  -622.218857    3      1      
iter:   2  10:54:27  -3.85  -3.67  -622.208012    3      1      
iter:   3  10:56:57  -4.24  -3.92  -622.207714    2      1      
iter:   4  10:59:24  -4.51  -4.05  -622.207441    2      1      
iter:   5  11:01:54  -4.65  -4.16  -622.207248    2      1      
iter:   6  11:04:23  -5.04  -4.32  -622.207440    2      1      
iter:   7  11:06:51  -5.46  -4.50  -622.207609    2      1      
iter:   8  11:09:21  -5.82  -4.63  -622.207585    2      1      
iter:   9  11:11:51  -6.07  -4.80  -622.207343    2      1      
iter:  10  11:14:21  -6.41  -4.91  -622.207417    2      1      
iter:  11  11:16:51  -6.74  -4.97  -622.207386    2      1      
iter:  12  11:19:21  -6.98  -5.12  -622.207440    2      1      
iter:  13  11:21:51  -7.35  -5.30  -622.207429    2      1      
iter:  14  11:24:21  -7.61  -5.36  -622.207410    2      1      

Converged after 14 iterations.

Dipole moment: (-53.305008, -16.376760, 0.712425) |e|*Ang

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

Kinetic:       +667.220814
Potential:     -827.743651
External:        +0.000000
XC:            -493.734645
Entropy (-ST):   -0.276358
Local:          +32.188251
--------------------------
Free energy:   -622.345589
Extrapolated:  -622.207410

Fermi level: -5.25196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.27941    0.22221
  0   298     -5.36312    0.16720
  0   299     -5.10446    0.04137
  0   300     -5.05655    0.02758

  1   297     -6.30663    0.44443
  1   298     -5.35722    0.32946
  1   299     -5.10385    0.08234
  1   300     -4.84753    0.00765



Forces in eV/Ang:
  0 O     0.00000   -0.00129    2.34289
  1 Ti   -0.00000    0.00149   -3.85936
  2 Ti   -0.00000    0.00047    2.84419
  3 O    -2.44381   -0.00033   -0.90537
  4 O     2.44381   -0.00033   -0.90537
  5 O     0.00000   -0.00612    1.67924
  6 O     0.00000   -0.00908   -1.34239
  7 Ti    0.00000   -0.01851    1.82782
  8 Ti   -0.00000    0.00790   -1.63370
  9 O    -0.97546   -0.01510    0.28772
 10 O     0.97546   -0.01510    0.28772
 11 O     0.00000   -0.05074   -0.72123
 12 O     0.00000   -0.21583   -0.13785
 13 Ti   -0.00000    0.10836    0.04531
 14 Ti    0.00000   -0.09463    0.12265
 15 O    -0.06179   -0.08801   -0.01239
 16 O     0.06179   -0.08801   -0.01239
 17 O     0.00000   -0.00058   -0.16752
 18 O     0.00000   -0.08937   -0.15944
 19 Ti   -0.00000    0.04072    0.12612
 20 Ti    0.00000   -0.13397    0.23486
 21 O    -0.00072   -0.04054   -0.08593
 22 O     0.00072   -0.04054   -0.08593
 23 O     0.00000   -0.18350    0.11919
 24 O     0.00000   -0.00046    2.34258
 25 Ti   -0.00000    0.00210   -3.85778
 26 Ti    0.00000   -0.00081    2.84575
 27 O    -2.44389   -0.00065   -0.90540
 28 O     2.44389   -0.00065   -0.90540
 29 O     0.00000   -0.00688    1.67518
 30 O     0.00000   -0.00353   -1.34971
 31 Ti   -0.00000    0.05078    1.84709
 32 Ti    0.00000   -0.02566   -1.63275
 33 O    -0.97571   -0.02671    0.27493
 34 O     0.97571   -0.02671    0.27493
 35 O     0.00000   -0.03946   -0.78632
 36 O    -0.00000    0.23609   -0.16117
 37 Ti   -0.00000    0.07996    0.03571
 38 Ti   -0.00000    0.02345    0.03288
 39 O    -0.15904    0.04337    0.05092
 40 O     0.15904    0.04337    0.05092
 41 O     0.00000   -0.06791   -0.04056
 42 O    -0.00000    0.00917   -0.05299
 43 Ti    0.00000   -0.04731   -0.13395
 44 Ti   -0.00000    0.06225    0.04788
 45 O    -0.18660   -0.02620   -0.02414
 46 O     0.18660   -0.02620   -0.02414
 47 O    -0.00000    0.30700    0.12151
 48 O     0.00000   -0.00072    2.34297
 49 Ti    0.00000   -0.00087   -3.85893
 50 Ti    0.00000   -0.00013    2.84302
 51 O    -2.44374    0.00070   -0.90512
 52 O     2.44374    0.00070   -0.90512
 53 O     0.00000   -0.00442    1.67733
 54 O    -0.00000    0.00413   -1.34285
 55 Ti    0.00000   -0.03627    1.86436
 56 Ti    0.00000   -0.00205   -1.67855
 57 O    -0.98933   -0.01747    0.29528
 58 O     0.98933   -0.01747    0.29528
 59 O     0.00000   -0.04011   -0.70096
 60 O     0.00000   -0.12197   -0.03199
 61 Ti    0.00000   -0.10919    0.04567
 62 Ti   -0.00000    0.06597    0.04683
 63 O    -0.03343    0.12335   -0.05175
 64 O     0.03343    0.12335   -0.05175
 65 O     0.00000   -0.14439   -0.05306
 66 O     0.00000   -0.03913   -0.29739
 67 Ti    0.00000   -0.07410    0.00155
 68 Ti   -0.00000    0.26377   -0.13629
 69 O    -0.08505    0.04478   -0.00030
 70 O     0.08505    0.04478   -0.00030
 71 O    -0.00000    0.28808    0.05128
 72 O    -0.00000    0.19474   -0.54619
 73 N     0.00000   -0.01412    0.84563
 74 O    -0.00000    0.54243   -0.34128
 75 N     0.00000   -0.77057    0.01445

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.469379   16.707545    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.045674   17.893829    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.461977   18.124372    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303649   -0.022845   17.999900    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253701   -0.022845   17.999900    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.447524   19.320363    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.475615   20.013850    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.142532   21.534866    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.427808   21.131999    ( 0.0000,  0.0000,  0.0000)
  21 O      4.505364   -0.068030   21.519667    ( 0.0000,  0.0000,  0.0000)
  22 O      2.051986   -0.068030   21.519667    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.405708   22.622727    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.278675    4.430585   16.705410    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.936177   17.887317    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.434456   18.143917    ( 0.0000,  0.0000,  0.0000)
  39 O      1.309770    2.950858   17.992733    ( 0.0000,  0.0000,  0.0000)
  40 O      5.247579    2.950858   17.992733    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.457348   19.301880    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.457962   20.011353    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.840753   21.533599    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.397914   21.119342    ( 0.0000,  0.0000,  0.0000)
  45 O      4.515559    2.919513   21.475235    ( 0.0000,  0.0000,  0.0000)
  46 O      2.041790    2.919513   21.475235    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.358699   22.627784    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.278675    7.432829   16.700909    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.926731   17.884424    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.418634   18.140091    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303823    5.931030   18.005698    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253527    5.931030   18.005698    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.431560   19.320949    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443046   20.027727    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.822270   21.551590    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.376894   21.148911    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509036    5.887951   21.503067    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048314    5.887951   21.503067    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.343508   22.629061    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    0.973639   25.800187    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.709755   24.903236    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.532564   24.865483    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.773345   25.729260    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:50:09  -3.18   +inf  -622.206327    2      1      
iter:   2  11:52:40  -3.82  -3.67  -622.201998    3      1      
iter:   3  11:55:11  -4.14  -3.91  -622.202660    3      1      
iter:   4  11:57:41  -4.49  -4.10  -622.201983    2      1      
iter:   5  12:00:10  -4.65  -4.14  -622.202120    2      1      
iter:   6  12:02:39  -5.03  -4.31  -622.202255    2      1      
iter:   7  12:05:09  -5.39  -4.43  -622.202469    2      1      
iter:   8  12:07:38  -5.77  -4.72  -622.202414    2      1      
iter:   9  12:10:08  -6.06  -4.82  -622.202273    2      1      
iter:  10  12:12:39  -6.39  -4.93  -622.202232    2      1      
iter:  11  12:15:09  -6.70  -4.98  -622.202307    2      1      
iter:  12  12:17:34  -7.05  -5.31  -622.202287    2      1      
iter:  13  12:19:59  -7.35  -5.37  -622.202284    2      1      
iter:  14  12:22:25  -7.57  -5.52  -622.202274    2      1      

Converged after 14 iterations.

Dipole moment: (-53.304960, -16.455547, 0.717657) |e|*Ang

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

Kinetic:       +667.258424
Potential:     -827.778135
External:        +0.000000
XC:            -493.733256
Entropy (-ST):   -0.277341
Local:          +32.189364
--------------------------
Free energy:   -622.340945
Extrapolated:  -622.202274

Fermi level: -5.24579

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.27459    0.22221
  0   298     -5.35630    0.16694
  0   299     -5.09865    0.04150
  0   300     -5.05130    0.02780

  1   297     -6.30185    0.44443
  1   298     -5.35041    0.32891
  1   299     -5.09805    0.08259
  1   300     -4.84235    0.00773


