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

User:   hao@node043.cluster
Date:   Tue Mar 22 16:35:02 2022
Arch:   x86_64
Pid:    24540
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: 142.93 MiB
  Calculator: 961.63 MiB
    Density: 70.63 MiB
      Arrays: 15.24 MiB
      Localized functions: 49.59 MiB
      Mixer: 5.80 MiB
    Hamiltonian: 13.61 MiB
      Arrays: 9.97 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.64 MiB
    Wavefunctions: 877.38 MiB
      Arrays psit_nG: 421.14 MiB
      Eigensolver: 447.05 MiB
      Projections: 1.53 MiB
      Projectors: 7.66 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                  O               
          O     NN  Ti            
           Ti   O Ti  O           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.250219   25.823842    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.437097   24.663755    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.499771   24.008914    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.192077   23.881697    ( 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  16:38:05  +0.74   +inf  -736.199881    2      1      
iter:   2  16:40:13  -0.12  -0.89  -696.015216    3      1      
iter:   3  16:42:23  +0.57  -0.94  -612.766257    38     1      
iter:   4  16:44:32  +0.32  -1.26  -615.366710    4      1      
iter:   5  16:46:41  -0.11  -1.34  -616.714849    32     1      
iter:   6  16:48:51  -0.47  -1.35  -620.051627    33     1      
iter:   7  16:51:00  -0.59  -1.36  -617.805840    34     1      
iter:   8  16:53:08  -0.32  -1.41  -625.853181    36     1      
iter:   9  16:55:17  -0.86  -1.44  -619.523250    35     1      
iter:  10  16:57:25  -1.00  -1.52  -620.823742    4      1      
iter:  11  16:59:33  -1.64  -1.59  -619.226671    5      1      
iter:  12  17:01:42  -1.73  -1.58  -619.953988    6      1      
iter:  13  17:03:51  -1.61  -1.76  -619.402818    5      1      
iter:  14  17:05:59  -1.47  -2.00  -619.092954    4      1      
iter:  15  17:08:08  -1.85  -2.23  -619.230112    4      1      
iter:  16  17:10:16  -2.20  -2.19  -619.199393    4      1      
iter:  17  17:12:25  -2.27  -2.21  -619.044350    5      1      
iter:  18  17:14:34  -2.13  -2.27  -618.993983    4      1      
iter:  19  17:16:43  -1.99  -2.32  -619.054836    4      1      
iter:  20  17:18:52  -2.18  -2.44  -619.074592    4      1      
iter:  21  17:21:02  -2.26  -2.42  -619.103561    3      1      
iter:  22  17:23:11  -2.35  -2.40  -619.131956    3      1      
iter:  23  17:25:20  -2.95  -2.43  -619.062176    3      1      
iter:  24  17:27:30  -3.20  -2.46  -619.039097    3      1      
iter:  25  17:29:39  -2.70  -2.47  -619.047085    5      1      
iter:  26  17:31:47  -2.53  -2.50  -619.051520    4      1      
iter:  27  17:33:57  -3.11  -2.63  -619.049759    4      1      
iter:  28  17:36:05  -3.22  -2.74  -619.043295    4      1      
iter:  29  17:38:13  -3.48  -2.93  -619.055033    3      1      
iter:  30  17:40:23  -3.93  -3.13  -619.049461    3      1      
iter:  31  17:42:32  -4.22  -3.36  -619.050822    3      1      
iter:  32  17:44:41  -4.17  -3.40  -619.047066    3      1      
iter:  33  17:46:49  -4.30  -3.62  -619.047117    3      1      
iter:  34  17:48:58  -4.45  -3.74  -619.047849    3      1      
iter:  35  17:51:04  -4.98  -3.84  -619.048033    2      1      
iter:  36  17:53:10  -5.16  -3.93  -619.048012    3      1      
iter:  37  17:55:15  -5.25  -4.02  -619.047875    2      1      
iter:  38  17:57:18  -5.61  -4.03  -619.047799    3      1      
iter:  39  17:59:22  -5.63  -4.05  -619.048172    3      1      
iter:  40  18:01:27  -5.72  -4.09  -619.047829    3      1      
iter:  41  18:03:32  -6.11  -4.12  -619.048037    2      1      
iter:  42  18:05:36  -6.11  -4.20  -619.047854    3      1      
iter:  43  18:07:40  -6.06  -4.48  -619.047694    2      1      
iter:  44  18:09:44  -6.17  -4.62  -619.047793    2      1      
iter:  45  18:11:38  -6.32  -4.64  -619.047684    2      1      
iter:  46  18:13:30  -6.64  -4.76  -619.047768    2      1      
iter:  47  18:15:21  -6.83  -4.85  -619.047809    2      1      
iter:  48  18:17:13  -7.04  -4.92  -619.047744    2      1      
iter:  49  18:19:05  -7.15  -5.08  -619.047779    2      1      
iter:  50  18:20:57  -7.28  -5.18  -619.047776    1      1      
iter:  51  18:22:48  -7.55  -5.22  -619.047785    2      1      

Converged after 51 iterations.

Dipole moment: (-53.271160, -47.335504, -0.628762) |e|*Ang

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

Kinetic:       +672.672820
Potential:     -829.343423
External:        +0.000000
XC:            -494.326464
Entropy (-ST):   -0.527013
Local:          +32.212788
--------------------------
Free energy:   -619.311292
Extrapolated:  -619.047785

Fermi level: -7.33341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.49369    0.18498
  0   298     -7.42936    0.16067
  0   299     -7.26418    0.07412
  0   300     -6.18551    0.00000

  1   297     -7.50769    0.37824
  1   298     -7.42775    0.31991
  1   299     -7.33112    0.21968
  1   300     -5.95768    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00015    1.97780
  1 Ti   -0.00000    0.00069   -3.02025
  2 Ti    0.00000   -0.00088    3.24650
  3 O    -2.34170   -0.00017   -1.01963
  4 O     2.34170   -0.00017   -1.01963
  5 O     0.00000   -0.00678    0.68720
  6 O    -0.00000    0.00293   -1.94710
  7 Ti    0.00000   -0.00136    2.35995
  8 Ti   -0.00000    0.09538   -0.28475
  9 O    -0.65870    0.00932   -0.08339
 10 O     0.65870    0.00932   -0.08339
 11 O    -0.00000    0.01767   -1.23275
 12 O     0.00000   -0.00125    0.05881
 13 Ti   -0.00000    0.02336   -0.10021
 14 Ti    0.00000   -0.04892   -0.07296
 15 O     0.03729    0.01102    0.00135
 16 O    -0.03729    0.01102    0.00135
 17 O    -0.00000    0.03445    0.20026
 18 O    -0.00000    0.05880    0.16839
 19 Ti    0.00000   -0.04416   -0.10658
 20 Ti    0.00000   -0.30695   -0.41005
 21 O    -0.19767    0.03296    0.13348
 22 O     0.19767    0.03296    0.13348
 23 O    -0.00000    0.08681    0.00765
 24 O    -0.00000    0.00096    1.97537
 25 Ti   -0.00000    0.00071   -3.00446
 26 Ti    0.00000   -0.00004    3.24498
 27 O    -2.34133    0.00046   -1.01932
 28 O     2.34133    0.00046   -1.01932
 29 O    -0.00000    0.00569    0.66877
 30 O    -0.00000    0.00284   -1.94535
 31 Ti   -0.00000    0.01055    2.37594
 32 Ti    0.00000   -0.03536   -0.28101
 33 O    -0.69408    0.00464   -0.06078
 34 O     0.69408    0.00464   -0.06078
 35 O    -0.00000    0.02489   -1.22739
 36 O     0.00000   -0.01492    0.08759
 37 Ti    0.00000   -0.02651   -0.12543
 38 Ti   -0.00000    0.01435   -0.05382
 39 O     0.01679   -0.00420    0.00188
 40 O    -0.01679   -0.00420    0.00188
 41 O     0.00000   -0.01017    0.23395
 42 O     0.00000   -0.01141    0.17684
 43 Ti    0.00000   -0.11592   -0.19316
 44 Ti    0.00000   -0.02699    2.55761
 45 O    -0.37701    0.92010    0.02851
 46 O     0.37701    0.92010    0.02851
 47 O    -0.00000    0.01214    0.08092
 48 O    -0.00000    0.00074    1.97836
 49 Ti    0.00000   -0.00299   -3.00753
 50 Ti   -0.00000    0.00151    3.24567
 51 O    -2.34132   -0.00018   -1.01921
 52 O     2.34132   -0.00018   -1.01921
 53 O    -0.00000    0.01482    0.69124
 54 O     0.00000    0.00010   -1.94619
 55 Ti    0.00000   -0.00439    2.37723
 56 Ti    0.00000   -0.05676   -0.34911
 57 O    -0.69677    0.02651   -0.05256
 58 O     0.69677    0.02651   -0.05256
 59 O    -0.00000    0.04086   -1.25092
 60 O    -0.00000    0.02513    0.05475
 61 Ti   -0.00000    0.01125   -0.14755
 62 Ti   -0.00000    0.02502   -0.10879
 63 O     0.03749    0.01738    0.00591
 64 O    -0.03749    0.01738    0.00591
 65 O     0.00000   -0.03164    0.32701
 66 O     0.00000   -0.06624    0.17252
 67 Ti   -0.00000    0.20182   -0.10748
 68 Ti   -0.00000    0.53738   -0.42396
 69 O    -0.60813   -0.86692    0.35269
 70 O     0.60813   -0.86692    0.35269
 71 O     0.00000   -0.10365   -0.09920
 72 O     0.00000   -3.12451    3.01825
 73 N     0.00000   -1.39176    6.50714
 74 O    -0.00000    0.25524   -3.65992
 75 N    -0.00000    3.97255   -9.05749

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.242446   25.830369    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.434425   24.680226    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.500307   24.000144    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.207172   23.855632    ( 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  18:27:42  -1.63   +inf  -620.425187    35     1      
iter:   2  18:29:49  -2.02  -2.37  -619.810325    33     1      
iter:   3  18:31:57  -2.45  -2.54  -619.624565    5      1      
iter:   4  18:34:07  -2.66  -2.60  -619.586475    4      1      
iter:   5  18:36:17  -2.83  -2.68  -619.474886    5      1      
iter:   6  18:38:26  -2.56  -3.01  -619.492829    4      1      
iter:   7  18:40:35  -3.10  -2.74  -619.438874    3      1      
iter:   8  18:42:44  -2.80  -2.94  -619.397762    4      1      
iter:   9  18:44:53  -2.98  -3.24  -619.413049    3      1      
iter:  10  18:47:00  -2.95  -3.07  -619.388669    3      1      
iter:  11  18:49:07  -2.87  -3.36  -619.394932    3      1      
iter:  12  18:51:13  -3.05  -3.36  -619.391833    3      1      
iter:  13  18:53:17  -3.35  -3.55  -619.390979    3      1      
iter:  14  18:55:21  -3.85  -3.70  -619.391671    3      1      
iter:  15  18:57:25  -3.88  -3.68  -619.390466    3      1      
iter:  16  18:59:31  -4.20  -3.92  -619.389371    3      1      
iter:  17  19:01:35  -4.37  -3.88  -619.390723    3      1      
iter:  18  19:03:38  -4.12  -4.05  -619.389343    3      1      
iter:  19  19:05:42  -4.75  -4.17  -619.389945    3      1      
iter:  20  19:07:46  -4.93  -4.31  -619.389923    2      1      
iter:  21  19:09:50  -5.13  -4.40  -619.389704    2      1      
iter:  22  19:11:53  -5.41  -4.47  -619.390201    3      1      
iter:  23  19:14:12  -5.16  -4.45  -619.389920    3      1      
iter:  24  19:16:16  -5.59  -4.66  -619.389830    2      1      
iter:  25  19:18:20  -5.52  -4.76  -619.389727    3      1      
iter:  26  19:20:24  -5.99  -4.73  -619.389915    2      1      
iter:  27  19:22:28  -6.38  -4.97  -619.389921    2      1      
iter:  28  19:24:33  -5.98  -5.04  -619.389936    2      1      
iter:  29  19:26:37  -6.55  -5.11  -619.389984    2      1      
iter:  30  19:28:42  -6.58  -5.15  -619.389947    2      1      
iter:  31  19:30:47  -6.74  -5.20  -619.389949    2      1      
iter:  32  19:32:52  -7.19  -5.22  -619.389953    2      1      
iter:  33  19:34:43  -7.21  -5.29  -619.389950    2      1      
iter:  34  19:36:33  -6.72  -5.31  -619.389990    2      1      
iter:  35  19:38:27  -7.11  -5.27  -619.389949    2      1      
iter:  36  19:40:22  -7.15  -5.40  -619.389955    2      1      
iter:  37  19:42:17  -7.89  -5.73  -619.389954    2      1      

Converged after 37 iterations.

Dipole moment: (-53.270632, -47.351235, -0.575406) |e|*Ang

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

Kinetic:       +666.764023
Potential:     -824.864710
External:        +0.000000
XC:            -493.225492
Entropy (-ST):   -0.527450
Local:          +32.199950
--------------------------
Free energy:   -619.653679
Extrapolated:  -619.389954

Fermi level: -7.28374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.44300    0.18466
  0   298     -7.38111    0.16130
  0   299     -7.21244    0.07310
  0   300     -6.13611    0.00000

  1   297     -7.45820    0.37834
  1   298     -7.37991    0.32154
  1   299     -7.27922    0.21720
  1   300     -5.90828    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00015    1.97711
  1 Ti   -0.00000    0.00072   -3.01968
  2 Ti    0.00000   -0.00088    3.24896
  3 O    -2.34270   -0.00018   -1.02038
  4 O     2.34270   -0.00018   -1.02038
  5 O     0.00000   -0.00679    0.68593
  6 O    -0.00000    0.00291   -1.94767
  7 Ti    0.00000   -0.00132    2.36004
  8 Ti   -0.00000    0.09545   -0.28259
  9 O    -0.65841    0.00929   -0.08372
 10 O     0.65841    0.00929   -0.08372
 11 O    -0.00000    0.01765   -1.23387
 12 O     0.00000   -0.00106    0.05500
 13 Ti   -0.00000    0.02651   -0.09256
 14 Ti    0.00000   -0.04866   -0.06870
 15 O     0.03598    0.01096    0.00059
 16 O    -0.03598    0.01096    0.00059
 17 O    -0.00000    0.03346    0.17589
 18 O    -0.00000    0.05728    0.15968
 19 Ti    0.00000   -0.03428   -0.09864
 20 Ti    0.00000   -0.29168   -0.32261
 21 O    -0.18871    0.02283    0.12246
 22 O     0.18871    0.02283    0.12246
 23 O    -0.00000    0.08229    0.00058
 24 O    -0.00000    0.00097    1.97467
 25 Ti   -0.00000    0.00068   -3.00388
 26 Ti    0.00000   -0.00004    3.24745
 27 O    -2.34234    0.00045   -1.02008
 28 O     2.34234    0.00045   -1.02008
 29 O    -0.00000    0.00571    0.66751
 30 O    -0.00000    0.00284   -1.94593
 31 Ti   -0.00000    0.01057    2.37611
 32 Ti    0.00000   -0.03538   -0.27879
 33 O    -0.69379    0.00464   -0.06110
 34 O     0.69379    0.00464   -0.06110
 35 O    -0.00000    0.02486   -1.22858
 36 O     0.00000   -0.01452    0.08407
 37 Ti    0.00000   -0.03121   -0.11726
 38 Ti   -0.00000    0.01411   -0.04735
 39 O     0.01551   -0.00421    0.00130
 40 O    -0.01551   -0.00421    0.00130
 41 O     0.00000   -0.00959    0.22707
 42 O     0.00000   -0.00940    0.16607
 43 Ti    0.00000   -0.11995   -0.18446
 44 Ti    0.00000   -0.03282    2.55064
 45 O    -0.34841    0.92798   -0.00790
 46 O     0.34841    0.92798   -0.00790
 47 O    -0.00000    0.01830    0.07956
 48 O    -0.00000    0.00074    1.97767
 49 Ti    0.00000   -0.00299   -3.00697
 50 Ti   -0.00000    0.00152    3.24813
 51 O    -2.34233   -0.00017   -1.01996
 52 O     2.34233   -0.00017   -1.01996
 53 O    -0.00000    0.01482    0.69005
 54 O     0.00000    0.00011   -1.94676
 55 Ti    0.00000   -0.00445    2.37740
 56 Ti    0.00000   -0.05681   -0.34709
 57 O    -0.69644    0.02652   -0.05288
 58 O     0.69644    0.02652   -0.05288
 59 O    -0.00000    0.04085   -1.25198
 60 O    -0.00000    0.02426    0.05163
 61 Ti   -0.00000    0.01196   -0.14209
 62 Ti   -0.00000    0.02471   -0.10407
 63 O     0.03691    0.01755    0.00539
 64 O    -0.03691    0.01755    0.00539
 65 O     0.00000   -0.03194    0.31574
 66 O     0.00000   -0.06596    0.16414
 67 Ti   -0.00000    0.19449   -0.10356
 68 Ti   -0.00000    0.53826   -0.41180
 69 O    -0.59840   -0.85400    0.34738
 70 O     0.59840   -0.85400    0.34738
 71 O     0.00000   -0.10440   -0.09426
 72 O     0.00000   -2.79644    3.24386
 73 N    -0.00000    2.14942    1.64722
 74 O    -0.00000    0.16612   -3.64342
 75 N    -0.00000    0.14389   -4.44132

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.224547   25.848330    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.457285   24.684429    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.500765   23.977635    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.222281   23.820066    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:47:16  -1.65   +inf  -620.591742    33     1      
iter:   2  19:49:27  -2.03  -2.39  -620.160776    5      1      
iter:   3  19:51:39  -2.56  -2.52  -619.931664    6      1      
iter:   4  19:53:50  -2.81  -2.64  -619.875700    4      1      
iter:   5  19:55:58  -2.50  -2.75  -619.775502    33     1      
iter:   6  19:58:04  -2.94  -2.73  -619.848753    4      1      
iter:   7  20:00:11  -3.34  -2.75  -619.818947    4      1      
iter:   8  20:02:19  -3.21  -2.78  -619.749911    4      1      
iter:   9  20:04:27  -3.15  -3.00  -619.727374    4      1      
iter:  10  20:06:35  -2.98  -3.18  -619.792531    4      1      
iter:  11  20:08:41  -3.37  -2.90  -619.712081    4      1      
iter:  12  20:10:48  -3.45  -3.29  -619.730707    3      1      
iter:  13  20:12:54  -3.51  -3.22  -619.703708    4      1      
iter:  14  20:15:01  -3.71  -3.33  -619.707520    3      1      
iter:  15  20:17:08  -4.20  -3.61  -619.711743    3      1      
iter:  16  20:19:15  -4.16  -3.75  -619.712859    3      1      
iter:  17  20:21:22  -4.38  -3.74  -619.709805    3      1      
iter:  18  20:23:29  -4.59  -3.95  -619.710349    3      1      
iter:  19  20:25:36  -4.70  -4.00  -619.710314    3      1      
iter:  20  20:27:43  -4.88  -4.30  -619.709948    2      1      
iter:  21  20:29:51  -5.02  -4.39  -619.710434    2      1      
iter:  22  20:31:59  -5.16  -4.55  -619.710115    2      1      
iter:  23  20:34:06  -5.35  -4.59  -619.710198    2      1      
iter:  24  20:36:15  -5.52  -4.64  -619.710200    3      1      
iter:  25  20:38:21  -5.74  -4.77  -619.710398    2      1      
iter:  26  20:40:27  -5.99  -4.97  -619.710363    2      1      
iter:  27  20:42:34  -6.10  -5.02  -619.710330    2      1      
iter:  28  20:44:42  -6.31  -5.08  -619.710505    2      1      
iter:  29  20:46:52  -6.39  -5.10  -619.710378    2      1      
iter:  30  20:49:02  -6.76  -5.38  -619.710381    2      1      
iter:  31  20:51:11  -6.87  -5.40  -619.710344    2      1      
iter:  32  20:53:20  -7.08  -5.46  -619.710356    2      1      
iter:  33  20:55:26  -7.20  -5.55  -619.710371    2      1      
iter:  34  20:57:34  -7.39  -5.61  -619.710341    2      1      
iter:  35  20:59:36  -7.50  -5.57  -619.710373    2      1      

Converged after 35 iterations.

Dipole moment: (-53.270082, -47.344456, -0.573008) |e|*Ang

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

Kinetic:       +661.228348
Potential:     -820.727080
External:        +0.000000
XC:            -492.134569
Entropy (-ST):   -0.526907
Local:          +32.186383
--------------------------
Free energy:   -619.973826
Extrapolated:  -619.710373

Fermi level: -7.28157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.44057    0.18458
  0   298     -7.38002    0.16177
  0   299     -7.20724    0.07162
  0   300     -6.13377    0.00000

  1   297     -7.45847    0.37970
  1   298     -7.37874    0.32242
  1   299     -7.27372    0.21350
  1   300     -5.90595    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00016    1.97634
  1 Ti   -0.00000    0.00072   -3.01884
  2 Ti    0.00000   -0.00088    3.24911
  3 O    -2.34243   -0.00018   -1.02051
  4 O     2.34243   -0.00018   -1.02051
  5 O     0.00000   -0.00681    0.68462
  6 O    -0.00000    0.00290   -1.94806
  7 Ti    0.00000   -0.00129    2.35971
  8 Ti   -0.00000    0.09555   -0.28011
  9 O    -0.65787    0.00930   -0.08392
 10 O     0.65787    0.00930   -0.08392
 11 O    -0.00000    0.01760   -1.23408
 12 O     0.00000   -0.00045    0.05066
 13 Ti   -0.00000    0.02683   -0.08342
 14 Ti    0.00000   -0.04860   -0.06127
 15 O     0.03522    0.01105   -0.00062
 16 O    -0.03522    0.01105   -0.00062
 17 O    -0.00000    0.03104    0.15550
 18 O    -0.00000    0.05508    0.14656
 19 Ti    0.00000   -0.03429   -0.08528
 20 Ti    0.00000   -0.26917   -0.30343
 21 O    -0.18027    0.02294    0.11837
 22 O     0.18027    0.02294    0.11837
 23 O    -0.00000    0.07775   -0.00069
 24 O    -0.00000    0.00097    1.97389
 25 Ti   -0.00000    0.00070   -3.00298
 26 Ti    0.00000   -0.00004    3.24760
 27 O    -2.34207    0.00045   -1.02021
 28 O     2.34207    0.00045   -1.02021
 29 O    -0.00000    0.00571    0.66602
 30 O    -0.00000    0.00284   -1.94634
 31 Ti   -0.00000    0.01057    2.37577
 32 Ti    0.00000   -0.03539   -0.27593
 33 O    -0.69323    0.00459   -0.06135
 34 O     0.69323    0.00459   -0.06135
 35 O    -0.00000    0.02483   -1.22891
 36 O     0.00000   -0.01459    0.07859
 37 Ti    0.00000   -0.03233   -0.10730
 38 Ti   -0.00000    0.01393   -0.03862
 39 O     0.01461   -0.00421    0.00031
 40 O    -0.01461   -0.00421    0.00031
 41 O     0.00000   -0.00967    0.21459
 42 O     0.00000   -0.00876    0.15062
 43 Ti    0.00000   -0.11261   -0.17559
 44 Ti    0.00000   -0.00863    2.54824
 45 O    -0.31078    0.90352   -0.04629
 46 O     0.31078    0.90352   -0.04629
 47 O    -0.00000    0.01731    0.07394
 48 O    -0.00000    0.00075    1.97690
 49 Ti    0.00000   -0.00302   -3.00608
 50 Ti   -0.00000    0.00151    3.24827
 51 O    -2.34206   -0.00017   -1.02010
 52 O     2.34206   -0.00017   -1.02010
 53 O    -0.00000    0.01484    0.68873
 54 O    -0.00000    0.00013   -1.94714
 55 Ti    0.00000   -0.00447    2.37704
 56 Ti    0.00000   -0.05688   -0.34460
 57 O    -0.69588    0.02657   -0.05314
 58 O     0.69588    0.02657   -0.05314
 59 O    -0.00000    0.04085   -1.25219
 60 O    -0.00000    0.02373    0.04729
 61 Ti   -0.00000    0.01261   -0.13234
 62 Ti   -0.00000    0.02446   -0.09658
 63 O     0.03615    0.01767    0.00444
 64 O    -0.03615    0.01767    0.00444
 65 O     0.00000   -0.03077    0.29770
 66 O     0.00000   -0.06319    0.15107
 67 Ti   -0.00000    0.18600   -0.09210
 68 Ti   -0.00000    0.51128   -0.38749
 69 O    -0.57509   -0.81857    0.33134
 70 O     0.57509   -0.81857    0.33134
 71 O     0.00000   -0.09828   -0.09469
 72 O     0.00000   -1.86430    0.98194
 73 N    -0.00000    2.91910    1.16563
 74 O    -0.00000    0.11480   -3.63450
 75 N     0.00000   -1.63725   -1.58361

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.210260   25.852769    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.490949   24.685196    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.500634   23.951150    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.226004   23.800185    ( 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  21:04:35  -1.99   +inf  -620.008292    4      1      
iter:   2  21:06:47  -2.47  -2.83  -620.122848    3      1      
iter:   3  21:08:59  -2.89  -2.57  -619.960696    4      1      
iter:   4  21:11:12  -3.21  -3.11  -619.942947    4      1      
iter:   5  21:13:25  -3.22  -3.42  -619.943307    4      1      
iter:   6  21:15:38  -3.45  -3.28  -619.954848    3      1      
iter:   7  21:17:51  -3.82  -3.03  -619.946958    3      1      
iter:   8  21:20:03  -3.16  -3.13  -619.937610    4      1      
iter:   9  21:22:15  -3.73  -3.58  -619.937502    3      1      
iter:  10  21:24:26  -4.16  -3.73  -619.936161    3      1      
iter:  11  21:26:38  -4.49  -3.65  -619.937726    3      1      
iter:  12  21:28:33  -4.83  -3.84  -619.937449    2      1      
iter:  13  21:30:45  -4.20  -3.92  -619.937191    3      1      
iter:  14  21:32:58  -4.77  -4.09  -619.937441    3      1      
iter:  15  21:35:10  -4.74  -4.10  -619.937286    2      1      
iter:  16  21:37:23  -4.25  -4.37  -619.937733    3      1      
iter:  17  21:39:36  -5.11  -4.34  -619.937222    2      1      
iter:  18  21:41:48  -5.49  -4.38  -619.937442    3      1      
iter:  19  21:44:01  -5.17  -4.50  -619.937467    2      1      
iter:  20  21:46:14  -5.61  -4.51  -619.937551    3      1      
iter:  21  21:48:26  -6.19  -4.68  -619.937531    2      1      
iter:  22  21:50:39  -6.00  -4.80  -619.937502    2      1      
iter:  23  21:52:52  -6.54  -4.87  -619.937467    2      1      
iter:  24  21:55:04  -6.85  -5.02  -619.937471    2      1      
iter:  25  21:57:17  -6.64  -5.09  -619.937423    2      1      
iter:  26  21:59:30  -6.99  -5.23  -619.937472    2      1      
iter:  27  22:01:42  -7.66  -5.36  -619.937408    2      1      

Converged after 27 iterations.

Dipole moment: (-53.269563, -47.339589, -0.575908) |e|*Ang

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

Kinetic:       +660.584610
Potential:     -820.360790
External:        +0.000000
XC:            -492.083106
Entropy (-ST):   -0.525518
Local:          +32.184637
--------------------------
Free energy:   -620.200167
Extrapolated:  -619.937408

Fermi level: -7.28441

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.44329    0.18454
  0   298     -7.38357    0.16209
  0   299     -7.20719    0.07022
  0   300     -6.13632    0.00000

  1   297     -7.46366    0.38099
  1   298     -7.38192    0.32272
  1   299     -7.27334    0.20993
  1   300     -5.90850    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00017    1.97615
  1 Ti   -0.00000    0.00071   -3.01850
  2 Ti    0.00000   -0.00087    3.24905
  3 O    -2.34227   -0.00018   -1.02106
  4 O     2.34227   -0.00018   -1.02106
  5 O     0.00000   -0.00683    0.68358
  6 O    -0.00000    0.00287   -1.94847
  7 Ti    0.00000   -0.00133    2.35934
  8 Ti   -0.00000    0.09568   -0.27808
  9 O    -0.65748    0.00932   -0.08457
 10 O     0.65748    0.00932   -0.08457
 11 O    -0.00000    0.01757   -1.23423
 12 O     0.00000    0.00008    0.04710
 13 Ti   -0.00000    0.02550   -0.07594
 14 Ti    0.00000   -0.04851   -0.05467
 15 O     0.03475    0.01107   -0.00171
 16 O    -0.03475    0.01107   -0.00171
 17 O    -0.00000    0.02853    0.14236
 18 O    -0.00000    0.05252    0.13509
 19 Ti    0.00000   -0.03843   -0.07961
 20 Ti    0.00000   -0.23802   -0.32064
 21 O    -0.17328    0.02699    0.12210
 22 O     0.17328    0.02699    0.12210
 23 O    -0.00000    0.07111    0.00625
 24 O    -0.00000    0.00096    1.97370
 25 Ti   -0.00000    0.00075   -3.00259
 26 Ti    0.00000   -0.00004    3.24755
 27 O    -2.34191    0.00044   -1.02076
 28 O     2.34191    0.00044   -1.02076
 29 O    -0.00000    0.00570    0.66473
 30 O    -0.00000    0.00284   -1.94673
 31 Ti   -0.00000    0.01063    2.37543
 32 Ti    0.00000   -0.03535   -0.27327
 33 O    -0.69283    0.00452   -0.06199
 34 O     0.69283    0.00452   -0.06199
 35 O    -0.00000    0.02481   -1.22906
 36 O     0.00000   -0.01481    0.07338
 37 Ti    0.00000   -0.03038   -0.09805
 38 Ti   -0.00000    0.01391   -0.03222
 39 O     0.01389   -0.00391   -0.00053
 40 O    -0.01389   -0.00391   -0.00053
 41 O     0.00000   -0.00996    0.19984
 42 O     0.00000   -0.00873    0.13783
 43 Ti    0.00000   -0.09854   -0.17285
 44 Ti   -0.00000    0.01245    2.54241
 45 O    -0.27911    0.85865   -0.06995
 46 O     0.27911    0.85865   -0.06995
 47 O    -0.00000    0.01403    0.06801
 48 O    -0.00000    0.00077    1.97671
 49 Ti    0.00000   -0.00305   -3.00566
 50 Ti   -0.00000    0.00150    3.24821
 51 O    -2.34190   -0.00016   -1.02065
 52 O     2.34190   -0.00016   -1.02065
 53 O    -0.00000    0.01487    0.68764
 54 O    -0.00000    0.00015   -1.94755
 55 Ti    0.00000   -0.00450    2.37673
 56 Ti    0.00000   -0.05703   -0.34239
 57 O    -0.69549    0.02661   -0.05377
 58 O     0.69549    0.02661   -0.05377
 59 O    -0.00000    0.04082   -1.25234
 60 O    -0.00000    0.02358    0.04334
 61 Ti   -0.00000    0.01219   -0.12227
 62 Ti   -0.00000    0.02411   -0.09052
 63 O     0.03523    0.01751    0.00357
 64 O    -0.03523    0.01751    0.00357
 65 O     0.00000   -0.02916    0.28028
 66 O     0.00000   -0.05963    0.13967
 67 Ti   -0.00000    0.17525   -0.08406
 68 Ti   -0.00000    0.47119   -0.36490
 69 O    -0.54551   -0.77279    0.31430
 70 O     0.54551   -0.77279    0.31430
 71 O     0.00000   -0.08845   -0.09315
 72 O     0.00000   -1.23322   -0.31823
 73 N    -0.00000    2.09937    2.02188
 74 O    -0.00000    0.27426   -3.62539
 75 N     0.00000   -1.66589   -1.14916

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.199514   25.844459    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.518877   24.700054    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.501828   23.920054    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.233120   23.777178    ( 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  22:08:40  -1.82   +inf  -620.291892    4      1      
iter:   2  22:10:52  -2.22  -2.66  -620.454632    4      1      
iter:   3  22:13:05  -2.65  -2.51  -620.193104    5      1      
iter:   4  22:15:16  -2.97  -2.91  -620.165790    4      1      
iter:   5  22:17:29  -3.07  -3.14  -620.155869    3      1      
iter:   6  22:19:42  -2.74  -3.14  -620.162767    4      1      
iter:   7  22:21:54  -3.09  -2.93  -620.144539    3      1      
iter:   8  22:24:06  -3.61  -3.09  -620.140910    3      1      
iter:   9  22:26:19  -3.80  -3.49  -620.137135    3      1      
iter:  10  22:28:32  -3.79  -3.66  -620.142248    2      1      
iter:  11  22:30:43  -3.67  -3.60  -620.138687    3      1      
iter:  12  22:32:56  -3.75  -3.86  -620.136318    3      1      
iter:  13  22:35:08  -4.27  -3.93  -620.136346    3      1      
iter:  14  22:37:21  -4.53  -3.99  -620.137715    3      1      
iter:  15  22:39:33  -5.29  -4.20  -620.137325    2      1      
iter:  16  22:41:45  -4.80  -4.35  -620.136512    2      1      
iter:  17  22:43:58  -5.58  -4.34  -620.136999    2      1      
iter:  18  22:46:11  -5.89  -4.49  -620.136568    2      1      
iter:  19  22:48:24  -5.87  -4.56  -620.136752    2      1      
iter:  20  22:50:37  -6.34  -4.68  -620.136876    2      1      
iter:  21  22:52:50  -6.40  -4.82  -620.136815    2      1      
iter:  22  22:55:02  -7.06  -4.90  -620.136939    2      1      
iter:  23  22:57:15  -6.38  -5.02  -620.136994    2      1      
iter:  24  22:59:28  -7.03  -5.11  -620.136938    2      1      
iter:  25  23:01:41  -7.32  -5.20  -620.136909    2      1      
iter:  26  23:03:54  -7.54  -5.25  -620.136907    2      1      

Converged after 26 iterations.

Dipole moment: (-53.268782, -47.359610, -0.517045) |e|*Ang

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

Kinetic:       +660.339951
Potential:     -820.255422
External:        +0.000000
XC:            -492.139725
Entropy (-ST):   -0.523179
Local:          +32.179880
--------------------------
Free energy:   -620.398496
Extrapolated:  -620.136907

Fermi level: -7.22956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.38799    0.18441
  0   298     -7.32841    0.16196
  0   299     -7.14896    0.06861
  0   300     -6.08193    0.00000

  1   297     -7.41041    0.38186
  1   298     -7.32668    0.32239
  1   299     -7.21481    0.20587
  1   300     -5.85410    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00018    1.97529
  1 Ti   -0.00000    0.00072   -3.01676
  2 Ti    0.00000   -0.00087    3.25150
  3 O    -2.34297   -0.00017   -1.02100
  4 O     2.34297   -0.00017   -1.02100
  5 O     0.00000   -0.00685    0.68285
  6 O    -0.00000    0.00286   -1.94877
  7 Ti    0.00000   -0.00133    2.35979
  8 Ti   -0.00000    0.09580   -0.27488
  9 O    -0.65665    0.00932   -0.08455
 10 O     0.65665    0.00932   -0.08455
 11 O    -0.00000    0.01752   -1.23418
 12 O    -0.00000    0.00067    0.04208
 13 Ti   -0.00000    0.02587   -0.06554
 14 Ti    0.00000   -0.04890   -0.04799
 15 O     0.03320    0.01108   -0.00308
 16 O    -0.03320    0.01108   -0.00308
 17 O    -0.00000    0.02555    0.11864
 18 O    -0.00000    0.04897    0.12340
 19 Ti    0.00000   -0.03661   -0.07853
 20 Ti    0.00000   -0.19828   -0.28819
 21 O    -0.16002    0.02481    0.12092
 22 O     0.16002    0.02481    0.12092
 23 O    -0.00000    0.05929    0.01614
 24 O    -0.00000    0.00096    1.97282
 25 Ti   -0.00000    0.00078   -3.00078
 26 Ti    0.00000   -0.00005    3.25001
 27 O    -2.34261    0.00043   -1.02070
 28 O     2.34261    0.00043   -1.02070
 29 O    -0.00000    0.00570    0.66381
 30 O    -0.00000    0.00282   -1.94705
 31 Ti   -0.00000    0.01066    2.37584
 32 Ti    0.00000   -0.03532   -0.26955
 33 O    -0.69200    0.00446   -0.06202
 34 O     0.69200    0.00446   -0.06202
 35 O    -0.00000    0.02480   -1.22905
 36 O     0.00000   -0.01474    0.06692
 37 Ti    0.00000   -0.03070   -0.08550
 38 Ti   -0.00000    0.01390   -0.02542
 39 O     0.01208   -0.00375   -0.00169
 40 O    -0.01208   -0.00375   -0.00169
 41 O     0.00000   -0.00984    0.18290
 42 O     0.00000   -0.00776    0.12319
 43 Ti    0.00000   -0.08660   -0.17066
 44 Ti   -0.00000    0.02403    2.49165
 45 O    -0.23479    0.81428   -0.10807
 46 O     0.23479    0.81428   -0.10807
 47 O    -0.00000    0.01453    0.06482
 48 O    -0.00000    0.00077    1.97584
 49 Ti    0.00000   -0.00309   -3.00386
 50 Ti   -0.00000    0.00151    3.25066
 51 O    -2.34261   -0.00016   -1.02059
 52 O     2.34261   -0.00016   -1.02059
 53 O    -0.00000    0.01490    0.68690
 54 O    -0.00000    0.00018   -1.94784
 55 Ti    0.00000   -0.00452    2.37720
 56 Ti    0.00000   -0.05716   -0.33905
 57 O    -0.69465    0.02667   -0.05375
 58 O     0.69465    0.02667   -0.05375
 59 O    -0.00000    0.04080   -1.25220
 60 O    -0.00000    0.02296    0.03846
 61 Ti   -0.00000    0.01190   -0.11034
 62 Ti   -0.00000    0.02417   -0.08417
 63 O     0.03370    0.01753    0.00243
 64 O    -0.03370    0.01753    0.00243
 65 O     0.00000   -0.02734    0.25957
 66 O     0.00000   -0.05593    0.12783
 67 Ti   -0.00000    0.15986   -0.08168
 68 Ti   -0.00000    0.42988   -0.34467
 69 O    -0.50785   -0.71724    0.29232
 70 O     0.50785   -0.71724    0.29232
 71 O     0.00000   -0.07675   -0.08131
 72 O     0.00000   -1.06609    0.26896
 73 N    -0.00000    2.77668   -0.18641
 74 O    -0.00000    0.29623   -3.51946
 75 N     0.00000   -2.50088    0.60618

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.187681   25.841690    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.554335   24.701165    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.503633   23.882940    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.234475   23.763727    ( 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  23:08:53  -1.92   +inf  -620.785874    4      1      
iter:   2  23:11:04  -2.13  -2.48  -620.781130    3      1      
iter:   3  23:13:16  -2.73  -2.50  -620.424515    5      1      
iter:   4  23:15:27  -3.08  -2.75  -620.361960    4      1      
iter:   5  23:17:41  -3.04  -3.04  -620.369554    4      1      
iter:   6  23:19:53  -3.25  -3.04  -620.390842    4      1      
iter:   7  23:22:05  -3.40  -2.82  -620.358707    4      1      
iter:   8  23:24:16  -3.32  -3.07  -620.347932    4      1      
iter:   9  23:26:28  -4.02  -3.60  -620.346268    3      1      
iter:  10  23:28:40  -4.15  -3.77  -620.345192    3      1      
iter:  11  23:30:52  -4.46  -3.88  -620.344454    3      1      
iter:  12  23:33:04  -4.49  -3.99  -620.348290    2      1      
iter:  13  23:35:15  -5.02  -3.88  -620.346085    2      1      
iter:  14  23:37:26  -5.38  -4.23  -620.345884    2      1      
iter:  15  23:39:36  -5.09  -4.29  -620.345094    2      1      
iter:  16  23:41:28  -5.71  -4.35  -620.345254    2      1      
iter:  17  23:43:19  -5.78  -4.47  -620.345840    3      1      
iter:  18  23:45:08  -5.78  -4.58  -620.345142    2      1      
iter:  19  23:46:58  -6.20  -4.53  -620.345599    2      1      
iter:  20  23:48:47  -6.54  -4.94  -620.345485    2      1      
iter:  21  23:50:35  -6.16  -4.90  -620.345613    2      1      
iter:  22  23:52:25  -6.95  -5.15  -620.345607    2      1      
iter:  23  23:54:14  -7.15  -5.23  -620.345519    2      1      
iter:  24  23:56:04  -7.30  -5.28  -620.345589    2      1      
iter:  25  23:57:54  -7.56  -5.36  -620.345593    2      1      

Converged after 25 iterations.

Dipole moment: (-53.267900, -47.353814, -0.525246) |e|*Ang

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

Kinetic:       +661.430057
Potential:     -821.253108
External:        +0.000000
XC:            -492.449207
Entropy (-ST):   -0.521812
Local:          +32.187572
--------------------------
Free energy:   -620.606499
Extrapolated:  -620.345593

Fermi level: -7.23725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.39211    0.18327
  0   298     -7.34011    0.16370
  0   299     -7.15228    0.06656
  0   300     -6.08925    0.00000

  1   297     -7.41658    0.38103
  1   298     -7.33796    0.32553
  1   299     -7.21754    0.20039
  1   300     -5.86143    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00019    1.97500
  1 Ti   -0.00000    0.00069   -3.01564
  2 Ti    0.00000   -0.00087    3.25159
  3 O    -2.34279   -0.00018   -1.02097
  4 O     2.34279   -0.00018   -1.02097
  5 O     0.00000   -0.00689    0.68171
  6 O    -0.00000    0.00283   -1.94896
  7 Ti    0.00000   -0.00134    2.35940
  8 Ti   -0.00000    0.09598   -0.27167
  9 O    -0.65590    0.00934   -0.08493
 10 O     0.65590    0.00934   -0.08493
 11 O    -0.00000    0.01748   -1.23404
 12 O    -0.00000    0.00140    0.03721
 13 Ti   -0.00000    0.02463   -0.05473
 14 Ti    0.00000   -0.04909   -0.03914
 15 O     0.03221    0.01120   -0.00449
 16 O    -0.03221    0.01120   -0.00449
 17 O    -0.00000    0.02210    0.09798
 18 O    -0.00000    0.04509    0.10719
 19 Ti    0.00000   -0.03958   -0.07059
 20 Ti    0.00000   -0.14810   -0.29723
 21 O    -0.14794    0.02965    0.12587
 22 O     0.14794    0.02965    0.12587
 23 O    -0.00000    0.04816    0.02585
 24 O    -0.00000    0.00096    1.97251
 25 Ti   -0.00000    0.00084   -2.99959
 26 Ti    0.00000   -0.00004    3.25012
 27 O    -2.34243    0.00043   -1.02068
 28 O     2.34243    0.00043   -1.02068
 29 O    -0.00000    0.00570    0.66233
 30 O    -0.00000    0.00284   -1.94726
 31 Ti   -0.00000    0.01070    2.37547
 32 Ti    0.00000   -0.03532   -0.26559
 33 O    -0.69123    0.00436   -0.06241
 34 O     0.69123    0.00436   -0.06241
 35 O    -0.00000    0.02476   -1.22894
 36 O     0.00000   -0.01509    0.05953
 37 Ti    0.00000   -0.02851   -0.07217
 38 Ti   -0.00000    0.01361   -0.01766
 39 O     0.01065   -0.00336   -0.00279
 40 O    -0.01065   -0.00336   -0.00279
 41 O     0.00000   -0.01011    0.16088
 42 O     0.00000   -0.00779    0.10538
 43 Ti    0.00000   -0.06912   -0.16336
 44 Ti   -0.00000    0.04324    2.40425
 45 O    -0.18954    0.74179   -0.13615
 46 O     0.18954    0.74179   -0.13615
 47 O    -0.00000    0.01096    0.05785
 48 O    -0.00000    0.00078    1.97555
 49 Ti    0.00000   -0.00312   -3.00263
 50 Ti   -0.00000    0.00149    3.25075
 51 O    -2.34243   -0.00015   -1.02057
 52 O     2.34243   -0.00015   -1.02057
 53 O    -0.00000    0.01494    0.68572
 54 O    -0.00000    0.00019   -1.94803
 55 Ti    0.00000   -0.00456    2.37675
 56 Ti    0.00000   -0.05730   -0.33577
 57 O    -0.69388    0.02675   -0.05421
 58 O     0.69388    0.02675   -0.05421
 59 O    -0.00000    0.04079   -1.25216
 60 O    -0.00000    0.02289    0.03299
 61 Ti   -0.00000    0.01105   -0.09605
 62 Ti   -0.00000    0.02430   -0.07591
 63 O     0.03196    0.01729    0.00137
 64 O    -0.03196    0.01729    0.00137
 65 O     0.00000   -0.02484    0.23446
 66 O     0.00000   -0.05075    0.11176
 67 Ti   -0.00000    0.14378   -0.07093
 68 Ti   -0.00000    0.37235   -0.31258
 69 O    -0.45927   -0.64567    0.26408
 70 O     0.45927   -0.64567    0.26408
 71 O     0.00000   -0.06224   -0.07676
 72 O     0.00000   -0.62298   -0.55027
 73 N    -0.00000    1.81745    0.76553
 74 O    -0.00000    0.37920   -3.35084
 75 N     0.00000   -2.12639    0.59663

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.177891   25.833086    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.586399   24.709226    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.505635   23.842990    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.239270   23.749767    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:03:23  -1.91   +inf  -620.969754    3      1      
iter:   2  00:05:16  -2.11  -2.47  -620.930870    4      1      
iter:   3  00:07:09  -2.70  -2.51  -620.602003    5      1      
iter:   4  00:09:02  -3.08  -2.76  -620.539777    4      1      
iter:   5  00:10:55  -3.13  -3.05  -620.531339    3      1      
iter:   6  00:12:48  -3.37  -3.29  -620.565133    4      1      
iter:   7  00:14:42  -3.40  -2.87  -620.559617    3      1      
iter:   8  00:16:35  -3.23  -2.92  -620.520984    4      1      
iter:   9  00:18:28  -3.82  -3.56  -620.522852    3      1      
iter:  10  00:20:21  -4.39  -3.76  -620.523222    3      1      
iter:  11  00:22:14  -4.39  -3.85  -620.523973    3      1      
iter:  12  00:24:07  -4.57  -3.85  -620.523341    3      1      
iter:  13  00:25:59  -5.09  -4.21  -620.523678    3      1      
iter:  14  00:27:52  -5.08  -4.22  -620.521973    3      1      
iter:  15  00:29:45  -5.03  -4.20  -620.523631    2      1      
iter:  16  00:31:38  -5.77  -4.33  -620.522980    3      1      
iter:  17  00:33:31  -5.68  -4.50  -620.523011    2      1      
iter:  18  00:35:25  -5.50  -4.59  -620.522948    2      1      
iter:  19  00:37:18  -5.98  -4.70  -620.522898    3      1      
iter:  20  00:39:11  -6.39  -4.75  -620.522769    2      1      
iter:  21  00:41:05  -6.22  -4.74  -620.523099    2      1      
iter:  22  00:42:58  -5.94  -4.72  -620.523026    2      1      
iter:  23  00:44:52  -6.30  -4.90  -620.522879    2      1      
iter:  24  00:46:45  -6.56  -5.12  -620.522921    2      1      
iter:  25  00:48:39  -7.10  -5.18  -620.522873    2      1      
iter:  26  00:50:32  -7.39  -5.37  -620.522945    2      1      
iter:  27  00:52:25  -7.48  -5.56  -620.522918    2      1      

Converged after 27 iterations.

Dipole moment: (-53.266830, -47.358185, -0.504553) |e|*Ang

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

Kinetic:       +662.718988
Potential:     -822.368691
External:        +0.000000
XC:            -492.799501
Entropy (-ST):   -0.520064
Local:          +32.186318
--------------------------
Free energy:   -620.782950
Extrapolated:  -620.522918

Fermi level: -7.21812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.36798    0.18164
  0   298     -7.32527    0.16553
  0   299     -7.12850    0.06441
  0   300     -6.07009    0.00000

  1   297     -7.39478    0.37957
  1   298     -7.32285    0.32901
  1   299     -7.19318    0.19465
  1   300     -5.84227    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00021    1.97393
  1 Ti   -0.00000    0.00069   -3.01492
  2 Ti    0.00000   -0.00086    3.25219
  3 O    -2.34284   -0.00018   -1.02145
  4 O     2.34284   -0.00018   -1.02145
  5 O     0.00000   -0.00691    0.67991
  6 O    -0.00000    0.00281   -1.94949
  7 Ti    0.00000   -0.00133    2.35931
  8 Ti   -0.00000    0.09617   -0.26824
  9 O    -0.65516    0.00938   -0.08530
 10 O     0.65516    0.00938   -0.08530
 11 O    -0.00000    0.01745   -1.23396
 12 O    -0.00000    0.00212    0.03154
 13 Ti   -0.00000    0.02376   -0.04252
 14 Ti    0.00000   -0.04946   -0.03025
 15 O     0.03069    0.01129   -0.00586
 16 O    -0.03069    0.01129   -0.00586
 17 O    -0.00000    0.01848    0.07245
 18 O    -0.00000    0.04073    0.09132
 19 Ti    0.00000   -0.03904   -0.06581
 20 Ti    0.00000   -0.09152   -0.28279
 21 O    -0.13280    0.03141    0.12933
 22 O     0.13280    0.03141    0.12933
 23 O    -0.00000    0.03443    0.03588
 24 O    -0.00000    0.00095    1.97143
 25 Ti   -0.00000    0.00089   -2.99877
 26 Ti    0.00000   -0.00004    3.25073
 27 O    -2.34249    0.00043   -1.02116
 28 O     2.34249    0.00043   -1.02116
 29 O    -0.00000    0.00569    0.66018
 30 O    -0.00000    0.00283   -1.94780
 31 Ti   -0.00000    0.01072    2.37535
 32 Ti    0.00000   -0.03529   -0.26139
 33 O    -0.69048    0.00425   -0.06282
 34 O     0.69048    0.00425   -0.06282
 35 O    -0.00000    0.02472   -1.22885
 36 O     0.00000   -0.01527    0.05146
 37 Ti    0.00000   -0.02662   -0.05667
 38 Ti   -0.00000    0.01358   -0.00988
 39 O     0.00855   -0.00293   -0.00380
 40 O    -0.00855   -0.00293   -0.00380
 41 O     0.00000   -0.01020    0.13751
 42 O     0.00000   -0.00722    0.08736
 43 Ti    0.00000   -0.05275   -0.15765
 44 Ti   -0.00000    0.05760    2.22037
 45 O    -0.13663    0.66613   -0.17098
 46 O     0.13663    0.66613   -0.17098
 47 O    -0.00000    0.00968    0.05278
 48 O    -0.00000    0.00080    1.97448
 49 Ti    0.00000   -0.00316   -3.00181
 50 Ti   -0.00000    0.00149    3.25134
 51 O    -2.34249   -0.00015   -1.02105
 52 O     2.34249   -0.00015   -1.02105
 53 O    -0.00000    0.01498    0.68387
 54 O    -0.00000    0.00021   -1.94856
 55 Ti    0.00000   -0.00458    2.37666
 56 Ti    0.00000   -0.05749   -0.33217
 57 O    -0.69315    0.02682   -0.05462
 58 O     0.69315    0.02682   -0.05462
 59 O    -0.00000    0.04076   -1.25203
 60 O    -0.00000    0.02260    0.02705
 61 Ti   -0.00000    0.01001   -0.08010
 62 Ti   -0.00000    0.02432   -0.06750
 63 O     0.02985    0.01701    0.00036
 64 O    -0.02985    0.01701    0.00036
 65 O     0.00000   -0.02221    0.20757
 66 O     0.00000   -0.04564    0.09583
 67 Ti   -0.00000    0.12482   -0.06448
 68 Ti   -0.00000    0.31098   -0.28080
 69 O    -0.40413   -0.56598    0.23335
 70 O     0.40413   -0.56598    0.23335
 71 O     0.00000   -0.04715   -0.06681
 72 O     0.00000   -0.34620   -0.51056
 73 N    -0.00000    1.69528    0.19600
 74 O    -0.00000    0.43605   -3.05875
 75 N     0.00000   -2.27326    1.13553

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.170664   25.823949    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.618131   24.714291    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.508137   23.803068    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.242469   23.739989    ( 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  00:56:48  -1.93   +inf  -621.262170    4      1      
iter:   2  00:58:42  -2.13  -2.44  -621.011704    4      1      
iter:   3  01:00:36  -2.75  -2.54  -620.755688    5      1      
iter:   4  01:02:29  -3.14  -2.78  -620.692388    4      1      
iter:   5  01:04:22  -3.14  -3.06  -620.681572    4      1      
iter:   6  01:06:15  -3.61  -3.19  -620.673408    3      1      
iter:   7  01:08:07  -3.66  -3.36  -620.691084    4      1      
iter:   8  01:10:00  -3.96  -3.14  -620.676341    4      1      
iter:   9  01:11:52  -3.91  -3.66  -620.673826    3      1      
iter:  10  01:13:45  -4.03  -3.87  -620.673096    3      1      
iter:  11  01:15:37  -4.61  -3.88  -620.674834    3      1      
iter:  12  01:17:30  -5.10  -4.20  -620.674584    2      1      
iter:  13  01:19:24  -5.07  -4.24  -620.675092    2      1      
iter:  14  01:21:18  -5.52  -4.33  -620.674443    2      1      
iter:  15  01:23:11  -5.39  -4.47  -620.675101    2      1      
iter:  16  01:25:04  -5.94  -4.43  -620.674906    2      1      
iter:  17  01:26:57  -6.15  -4.57  -620.674350    2      1      
iter:  18  01:28:51  -6.26  -4.76  -620.674440    2      1      
iter:  19  01:30:44  -6.25  -4.89  -620.674360    2      1      
iter:  20  01:32:38  -6.68  -4.94  -620.674520    2      1      
iter:  21  01:34:32  -6.76  -5.23  -620.674483    2      1      
iter:  22  01:36:25  -7.05  -5.31  -620.674488    2      1      
iter:  23  01:38:19  -7.56  -5.35  -620.674492    2      1      

Converged after 23 iterations.

Dipole moment: (-53.265678, -47.353927, -0.500449) |e|*Ang

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

Kinetic:       +664.714931
Potential:     -824.028845
External:        +0.000000
XC:            -493.283761
Entropy (-ST):   -0.518936
Local:          +32.182650
--------------------------
Free energy:   -620.933960
Extrapolated:  -620.674492

Fermi level: -7.21435

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.35652    0.17902
  0   298     -7.32835    0.16837
  0   299     -7.11982    0.06218
  0   300     -6.06605    0.00000

  1   297     -7.38676    0.37718
  1   298     -7.32564    0.33452
  1   299     -7.18382    0.18856
  1   300     -5.83824    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00022    1.97371
  1 Ti   -0.00000    0.00066   -3.01319
  2 Ti    0.00000   -0.00086    3.25288
  3 O    -2.34266   -0.00018   -1.02130
  4 O     2.34266   -0.00018   -1.02130
  5 O     0.00000   -0.00695    0.67871
  6 O    -0.00000    0.00278   -1.94974
  7 Ti    0.00000   -0.00136    2.35910
  8 Ti   -0.00000    0.09636   -0.26482
  9 O    -0.65437    0.00939   -0.08566
 10 O     0.65437    0.00939   -0.08566
 11 O    -0.00000    0.01742   -1.23376
 12 O    -0.00000    0.00282    0.02617
 13 Ti   -0.00000    0.02279   -0.03094
 14 Ti    0.00000   -0.04988   -0.02163
 15 O     0.02939    0.01141   -0.00719
 16 O    -0.02939    0.01141   -0.00719
 17 O    -0.00000    0.01485    0.04745
 18 O    -0.00000    0.03620    0.07507
 19 Ti    0.00000   -0.03843   -0.06138
 20 Ti    0.00000   -0.03133   -0.27165
 21 O    -0.11733    0.03423    0.13365
 22 O     0.11733    0.03423    0.13365
 23 O    -0.00000    0.02141    0.04582
 24 O    -0.00000    0.00095    1.97118
 25 Ti   -0.00000    0.00096   -2.99697
 26 Ti    0.00000   -0.00004    3.25144
 27 O    -2.34231    0.00042   -1.02102
 28 O     2.34231    0.00042   -1.02102
 29 O    -0.00000    0.00569    0.65861
 30 O    -0.00000    0.00283   -1.94806
 31 Ti   -0.00000    0.01076    2.37511
 32 Ti    0.00000   -0.03528   -0.25715
 33 O    -0.68970    0.00414   -0.06324
 34 O     0.68970    0.00414   -0.06324
 35 O    -0.00000    0.02469   -1.22869
 36 O     0.00000   -0.01551    0.04341
 37 Ti    0.00000   -0.02412   -0.04149
 38 Ti   -0.00000    0.01345   -0.00309
 39 O     0.00656   -0.00240   -0.00469
 40 O    -0.00656   -0.00240   -0.00469
 41 O     0.00000   -0.01033    0.11213
 42 O     0.00000   -0.00679    0.06992
 43 Ti    0.00000   -0.03639   -0.15089
 44 Ti   -0.00000    0.07113    1.95566
 45 O    -0.08193    0.58302   -0.20167
 46 O     0.08193    0.58302   -0.20167
 47 O    -0.00000    0.00798    0.04848
 48 O    -0.00000    0.00081    1.97424
 49 Ti    0.00000   -0.00320   -2.99998
 50 Ti   -0.00000    0.00148    3.25204
 51 O    -2.34231   -0.00014   -1.02091
 52 O     2.34231   -0.00014   -1.02091
 53 O    -0.00000    0.01503    0.68263
 54 O    -0.00000    0.00023   -1.94881
 55 Ti    0.00000   -0.00460    2.37638
 56 Ti    0.00000   -0.05766   -0.32863
 57 O    -0.69235    0.02692   -0.05504
 58 O     0.69235    0.02692   -0.05504
 59 O    -0.00000    0.04071   -1.25188
 60 O    -0.00000    0.02244    0.02125
 61 Ti   -0.00000    0.00851   -0.06430
 62 Ti   -0.00000    0.02451   -0.05934
 63 O     0.02774    0.01660   -0.00051
 64 O    -0.02774    0.01660   -0.00051
 65 O     0.00000   -0.01952    0.18029
 66 O     0.00000   -0.04016    0.07948
 67 Ti   -0.00000    0.10567   -0.05719
 68 Ti   -0.00000    0.24722   -0.24646
 69 O    -0.34453   -0.48099    0.20218
 70 O     0.34453   -0.48099    0.20218
 71 O     0.00000   -0.03245   -0.05743
 72 O     0.00000   -0.06856   -0.54119
 73 N    -0.00000    1.26639    0.19438
 74 O    -0.00000    0.48601   -2.73328
 75 N     0.00000   -2.10478    1.23178

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.166189   25.815120    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.647678   24.719100    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.511154   23.763182    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.246505   23.731857    ( 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  01:53:00  -1.96   +inf  -621.375403    3      1      
iter:   2  01:54:52  -2.17  -2.44  -621.105724    4      1      
iter:   3  01:56:45  -2.80  -2.55  -620.881215    5      1      
iter:   4  01:58:37  -3.19  -2.78  -620.814703    4      1      
iter:   5  02:00:30  -3.11  -3.05  -620.803033    4      1      
iter:   6  02:02:23  -3.62  -3.14  -620.792799    3      1      
iter:   7  02:04:17  -3.69  -3.46  -620.809711    4      1      
iter:   8  02:06:10  -4.08  -3.22  -620.797563    4      1      
iter:   9  02:08:04  -3.90  -3.64  -620.793467    2      1      
iter:  10  02:09:57  -4.01  -3.79  -620.794419    3      1      
iter:  11  02:11:50  -4.67  -3.92  -620.795502    3      1      
iter:  12  02:13:43  -4.90  -4.19  -620.796015    3      1      
iter:  13  02:15:36  -5.30  -4.21  -620.794829    3      1      
iter:  14  02:17:30  -5.16  -4.22  -620.795492    3      1      
iter:  15  02:19:23  -5.26  -4.43  -620.795439    2      1      
iter:  16  02:21:16  -5.65  -4.53  -620.795609    3      1      
iter:  17  02:23:09  -6.07  -4.54  -620.795194    2      1      
iter:  18  02:25:03  -6.50  -4.66  -620.795310    2      1      
iter:  19  02:26:56  -6.34  -4.77  -620.795284    2      1      
iter:  20  02:28:49  -6.84  -5.00  -620.795268    2      1      
iter:  21  02:30:43  -6.92  -5.05  -620.795323    2      1      
iter:  22  02:32:36  -6.86  -5.09  -620.795270    2      1      
iter:  23  02:34:30  -7.27  -5.21  -620.795288    2      1      
iter:  24  02:36:14  -7.53  -5.28  -620.795237    2      1      

Converged after 24 iterations.

Dipole moment: (-53.264462, -47.345250, -0.499828) |e|*Ang

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

Kinetic:       +666.993896
Potential:     -825.903789
External:        +0.000000
XC:            -493.798442
Entropy (-ST):   -0.518261
Local:          +32.172229
--------------------------
Free energy:   -621.054368
Extrapolated:  -620.795237

Fermi level: -7.21400

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.34635    0.17550
  0   298     -7.33690    0.17192
  0   299     -7.11443    0.05995
  0   300     -6.06532    0.00000

  1   297     -7.38123    0.37417
  1   298     -7.33391    0.34150
  1   299     -7.17771    0.18233
  1   300     -5.83751    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00024    1.97254
  1 Ti   -0.00000    0.00065   -3.01264
  2 Ti    0.00000   -0.00085    3.25294
  3 O    -2.34253   -0.00018   -1.02168
  4 O     2.34253   -0.00018   -1.02168
  5 O     0.00000   -0.00698    0.67704
  6 O    -0.00000    0.00276   -1.94995
  7 Ti    0.00000   -0.00136    2.35864
  8 Ti   -0.00000    0.09658   -0.26180
  9 O    -0.65364    0.00941   -0.08605
 10 O     0.65364    0.00941   -0.08605
 11 O    -0.00000    0.01739   -1.23360
 12 O    -0.00000    0.00355    0.02063
 13 Ti   -0.00000    0.02164   -0.01933
 14 Ti    0.00000   -0.05037   -0.01365
 15 O     0.02781    0.01153   -0.00830
 16 O    -0.02781    0.01153   -0.00830
 17 O    -0.00000    0.01124    0.02213
 18 O    -0.00000    0.03172    0.05916
 19 Ti    0.00000   -0.03695   -0.05756
 20 Ti   -0.00000    0.03000   -0.25651
 21 O    -0.10097    0.03665    0.13799
 22 O     0.10097    0.03665    0.13799
 23 O    -0.00000    0.00814    0.05471
 24 O    -0.00000    0.00095    1.96999
 25 Ti   -0.00000    0.00101   -2.99631
 26 Ti    0.00000   -0.00004    3.25153
 27 O    -2.34218    0.00041   -1.02139
 28 O     2.34218    0.00041   -1.02139
 29 O    -0.00000    0.00568    0.65658
 30 O    -0.00000    0.00283   -1.94829
 31 Ti   -0.00000    0.01086    2.37463
 32 Ti    0.00000   -0.03526   -0.25330
 33 O    -0.68896    0.00403   -0.06365
 34 O     0.68896    0.00403   -0.06365
 35 O    -0.00000    0.02466   -1.22842
 36 O     0.00000   -0.01577    0.03516
 37 Ti    0.00000   -0.02111   -0.02593
 38 Ti   -0.00000    0.01345    0.00259
 39 O     0.00423   -0.00184   -0.00542
 40 O    -0.00423   -0.00184   -0.00542
 41 O     0.00000   -0.01051    0.08601
 42 O     0.00000   -0.00633    0.05283
 43 Ti    0.00000   -0.02212   -0.14595
 44 Ti   -0.00000    0.08535    1.56143
 45 O    -0.02270    0.49594   -0.23523
 46 O     0.02270    0.49594   -0.23523
 47 O    -0.00000    0.00691    0.04519
 48 O    -0.00000    0.00084    1.97307
 49 Ti    0.00000   -0.00323   -2.99930
 50 Ti   -0.00000    0.00147    3.25210
 51 O    -2.34218   -0.00013   -1.02128
 52 O     2.34218   -0.00013   -1.02128
 53 O    -0.00000    0.01507    0.68091
 54 O    -0.00000    0.00025   -1.94901
 55 Ti    0.00000   -0.00469    2.37592
 56 Ti    0.00000   -0.05788   -0.32547
 57 O    -0.69162    0.02700   -0.05546
 58 O     0.69162    0.02700   -0.05546
 59 O    -0.00000    0.04069   -1.25173
 60 O    -0.00000    0.02223    0.01537
 61 Ti   -0.00000    0.00675   -0.04806
 62 Ti   -0.00000    0.02464   -0.05159
 63 O     0.02531    0.01612   -0.00127
 64 O    -0.02531    0.01612   -0.00127
 65 O     0.00000   -0.01675    0.15264
 66 O     0.00000   -0.03484    0.06346
 67 Ti   -0.00000    0.08765   -0.05227
 68 Ti   -0.00000    0.18205   -0.21221
 69 O    -0.28042   -0.39089    0.16765
 70 O     0.28042   -0.39089    0.16765
 71 O     0.00000   -0.01820   -0.04764
 72 O    -0.00000    0.11289   -0.58707
 73 N    -0.00000    0.78656    0.14986
 74 O    -0.00000    0.53782   -2.29882
 75 N     0.00000   -2.00107    1.28094

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.164579   25.802880    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.675233   24.723834    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.514968   23.723365    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.250015   23.726598    ( 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  02:44:01  -1.92   +inf  -621.665089    3      1      
iter:   2  02:45:55  -2.16  -2.40  -621.103303    5      1      
iter:   3  02:47:48  -2.83  -2.61  -620.975858    4      1      
iter:   4  02:49:42  -3.22  -2.80  -620.909791    4      1      
iter:   5  02:51:35  -3.26  -3.05  -620.888346    4      1      
iter:   6  02:53:28  -3.51  -3.39  -620.884883    3      1      
iter:   7  02:55:20  -3.33  -3.38  -620.911698    4      1      
iter:   8  02:57:13  -3.90  -3.15  -620.891233    4      1      
iter:   9  02:59:06  -4.13  -3.51  -620.883125    3      1      
iter:  10  03:00:59  -4.08  -3.56  -620.884519    3      1      
iter:  11  03:02:51  -3.89  -3.72  -620.883876    3      1      
iter:  12  03:04:43  -4.21  -3.75  -620.887032    3      1      
iter:  13  03:06:36  -4.82  -3.98  -620.887616    3      1      
iter:  14  03:08:28  -4.62  -3.98  -620.886754    3      1      
iter:  15  03:10:20  -5.27  -4.22  -620.886800    3      1      
iter:  16  03:12:13  -5.53  -4.27  -620.886416    3      1      
iter:  17  03:14:05  -5.29  -4.38  -620.886437    3      1      
iter:  18  03:15:57  -5.30  -4.47  -620.886128    2      1      
iter:  19  03:17:50  -5.90  -4.73  -620.886105    3      1      
iter:  20  03:19:42  -6.41  -4.75  -620.886182    2      1      
iter:  21  03:21:34  -6.72  -4.75  -620.886151    2      1      
iter:  22  03:23:17  -6.98  -4.77  -620.886160    2      1      
iter:  23  03:25:00  -6.32  -4.83  -620.886098    2      1      
iter:  24  03:26:43  -6.78  -4.94  -620.886142    2      1      
iter:  25  03:28:25  -6.97  -5.09  -620.886125    2      1      
iter:  26  03:30:08  -7.58  -5.19  -620.886126    2      1      

Converged after 26 iterations.

Dipole moment: (-53.263159, -47.334929, -0.497973) |e|*Ang

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

Kinetic:       +670.128361
Potential:     -828.433037
External:        +0.000000
XC:            -494.487435
Entropy (-ST):   -0.517616
Local:          +32.164792
--------------------------
Free energy:   -621.144934
Extrapolated:  -620.886126

Fermi level: -7.21212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.34570    0.17595
  0   298     -7.33310    0.17117
  0   299     -7.10739    0.05772
  0   300     -6.06340    0.00000

  1   297     -7.37350    0.37064
  1   298     -7.34246    0.34951
  1   299     -7.16992    0.17601
  1   300     -5.83559    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00024    1.97272
  1 Ti   -0.00000    0.00064   -3.01112
  2 Ti    0.00000   -0.00084    3.25330
  3 O    -2.34252   -0.00018   -1.02167
  4 O     2.34252   -0.00018   -1.02167
  5 O     0.00000   -0.00701    0.67582
  6 O    -0.00000    0.00274   -1.95055
  7 Ti    0.00000   -0.00137    2.35861
  8 Ti   -0.00000    0.09682   -0.25838
  9 O    -0.65298    0.00943   -0.08648
 10 O     0.65298    0.00943   -0.08648
 11 O    -0.00000    0.01734   -1.23336
 12 O    -0.00000    0.00411    0.01532
 13 Ti   -0.00000    0.02061   -0.00817
 14 Ti    0.00000   -0.05081   -0.00660
 15 O     0.02622    0.01169   -0.00932
 16 O    -0.02622    0.01169   -0.00932
 17 O    -0.00000    0.00751   -0.00321
 18 O    -0.00000    0.02722    0.04390
 19 Ti    0.00000   -0.03475   -0.05516
 20 Ti   -0.00000    0.09439   -0.23392
 21 O    -0.08380    0.03885    0.14281
 22 O     0.08380    0.03885    0.14281
 23 O     0.00000   -0.00525    0.06485
 24 O    -0.00000    0.00094    1.97018
 25 Ti   -0.00000    0.00105   -2.99469
 26 Ti    0.00000   -0.00004    3.25191
 27 O    -2.34217    0.00041   -1.02139
 28 O     2.34217    0.00041   -1.02139
 29 O    -0.00000    0.00568    0.65496
 30 O    -0.00000    0.00283   -1.94890
 31 Ti   -0.00000    0.01092    2.37459
 32 Ti    0.00000   -0.03524   -0.24896
 33 O    -0.68831    0.00390   -0.06411
 34 O     0.68831    0.00390   -0.06411
 35 O    -0.00000    0.02464   -1.22817
 36 O     0.00000   -0.01599    0.02697
 37 Ti    0.00000   -0.01766   -0.01038
 38 Ti   -0.00000    0.01343    0.00694
 39 O     0.00159   -0.00124   -0.00608
 40 O    -0.00159   -0.00124   -0.00608
 41 O     0.00000   -0.01067    0.05842
 42 O     0.00000   -0.00593    0.03691
 43 Ti    0.00000   -0.00879   -0.14147
 44 Ti   -0.00000    0.09677    1.03063
 45 O     0.04011    0.40415   -0.26784
 46 O    -0.04011    0.40415   -0.26784
 47 O    -0.00000    0.00607    0.04405
 48 O    -0.00000    0.00084    1.97325
 49 Ti    0.00000   -0.00327   -2.99767
 50 Ti   -0.00000    0.00147    3.25246
 51 O    -2.34217   -0.00013   -1.02127
 52 O     2.34217   -0.00013   -1.02127
 53 O    -0.00000    0.01511    0.67965
 54 O    -0.00000    0.00028   -1.94960
 55 Ti    0.00000   -0.00473    2.37588
 56 Ti    0.00000   -0.05811   -0.32192
 57 O    -0.69097    0.02712   -0.05592
 58 O     0.69097    0.02712   -0.05592
 59 O    -0.00000    0.04067   -1.25151
 60 O    -0.00000    0.02217    0.00970
 61 Ti   -0.00000    0.00448   -0.03190
 62 Ti   -0.00000    0.02476   -0.04463
 63 O     0.02261    0.01560   -0.00198
 64 O    -0.02261    0.01560   -0.00198
 65 O     0.00000   -0.01382    0.12497
 66 O     0.00000   -0.02940    0.04790
 67 Ti   -0.00000    0.06967   -0.04893
 68 Ti   -0.00000    0.11552   -0.17749
 69 O    -0.21167   -0.29561    0.13186
 70 O     0.21167   -0.29561    0.13186
 71 O     0.00000   -0.00388   -0.03620
 72 O    -0.00000    0.14156   -0.32537
 73 N    -0.00000    0.44002    0.04527
 74 O    -0.00000    0.64445   -1.64307
 75 N     0.00000   -1.79552    1.15283

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.163695   25.792422    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.701931   24.727074    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.521192   23.685693    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.253759   23.721825    ( 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  03:41:33  -1.98   +inf  -621.567396    4      1      
iter:   2  03:43:22  -2.23  -2.42  -621.160142    4      1      
iter:   3  03:45:12  -2.89  -2.59  -621.027824    4      1      
iter:   4  03:47:01  -3.29  -2.78  -620.956901    4      1      
iter:   5  03:48:50  -3.22  -3.05  -620.933218    4      1      
iter:   6  03:50:40  -3.51  -3.37  -620.932299    3      1      
iter:   7  03:52:30  -3.58  -3.32  -620.957676    4      1      
iter:   8  03:54:20  -3.80  -3.11  -620.930020    4      1      
iter:   9  03:56:10  -3.67  -3.46  -620.935640    4      1      
iter:  10  03:58:01  -4.15  -3.73  -620.933762    3      1      
iter:  11  03:59:51  -4.57  -3.87  -620.934729    3      1      
iter:  12  04:01:42  -4.98  -3.95  -620.934805    3      1      
iter:  13  04:03:33  -4.54  -4.01  -620.933708    3      1      
iter:  14  04:05:23  -5.22  -4.22  -620.934295    3      1      
iter:  15  04:07:13  -5.49  -4.31  -620.934549    3      1      
iter:  16  04:09:03  -5.80  -4.30  -620.934104    3      1      
iter:  17  04:10:53  -5.57  -4.48  -620.934174    2      1      
iter:  18  04:12:42  -5.62  -4.53  -620.933898    2      1      
iter:  19  04:14:31  -6.13  -4.61  -620.934137    3      1      
iter:  20  04:16:20  -5.52  -4.61  -620.933941    2      1      
iter:  21  04:18:09  -6.34  -4.81  -620.933896    3      1      
iter:  22  04:19:58  -6.77  -4.95  -620.933965    2      1      
iter:  23  04:21:48  -6.26  -4.99  -620.933921    2      1      
iter:  24  04:23:30  -6.46  -5.28  -620.933938    2      1      
iter:  25  04:25:10  -6.95  -5.36  -620.933912    2      1      
iter:  26  04:26:50  -7.30  -5.50  -620.933917    2      1      
iter:  27  04:28:30  -7.62  -5.50  -620.933915    2      1      

Converged after 27 iterations.

Dipole moment: (-53.261782, -47.319549, -0.505873) |e|*Ang

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

Kinetic:       +673.224905
Potential:     -830.916115
External:        +0.000000
XC:            -495.143781
Entropy (-ST):   -0.517396
Local:          +32.159774
--------------------------
Free energy:   -621.192613
Extrapolated:  -620.933915

Fermi level: -7.21958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.36630    0.18059
  0   298     -7.32849    0.16627
  0   299     -7.10972    0.05556
  0   300     -6.07054    0.00000

  1   297     -7.37471    0.36671
  1   298     -7.36282    0.35879
  1   299     -7.17149    0.16979
  1   300     -5.84274    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00026    1.97214
  1 Ti   -0.00000    0.00063   -3.01024
  2 Ti    0.00000   -0.00084    3.25331
  3 O    -2.34236   -0.00018   -1.02177
  4 O     2.34236   -0.00018   -1.02177
  5 O     0.00000   -0.00704    0.67435
  6 O    -0.00000    0.00272   -1.95070
  7 Ti    0.00000   -0.00138    2.35817
  8 Ti   -0.00000    0.09702   -0.25556
  9 O    -0.65234    0.00945   -0.08679
 10 O     0.65234    0.00945   -0.08679
 11 O    -0.00000    0.01730   -1.23319
 12 O    -0.00000    0.00464    0.01013
 13 Ti   -0.00000    0.01941    0.00208
 14 Ti    0.00000   -0.05119   -0.00025
 15 O     0.02471    0.01181   -0.01029
 16 O    -0.02471    0.01181   -0.01029
 17 O    -0.00000    0.00397   -0.02665
 18 O    -0.00000    0.02313    0.02983
 19 Ti    0.00000   -0.03243   -0.05394
 20 Ti   -0.00000    0.15570   -0.21409
 21 O    -0.06748    0.04126    0.14765
 22 O     0.06748    0.04126    0.14765
 23 O     0.00000   -0.01735    0.07316
 24 O    -0.00000    0.00094    1.96959
 25 Ti   -0.00000    0.00110   -2.99372
 26 Ti    0.00000   -0.00004    3.25193
 27 O    -2.34201    0.00040   -1.02149
 28 O     2.34201    0.00040   -1.02149
 29 O    -0.00000    0.00568    0.65310
 30 O    -0.00000    0.00283   -1.94906
 31 Ti   -0.00000    0.01099    2.37412
 32 Ti    0.00000   -0.03522   -0.24523
 33 O    -0.68766    0.00379   -0.06444
 34 O     0.68766    0.00379   -0.06444
 35 O    -0.00000    0.02462   -1.22795
 36 O     0.00000   -0.01627    0.01891
 37 Ti    0.00000   -0.01359    0.00463
 38 Ti   -0.00000    0.01338    0.01011
 39 O    -0.00096   -0.00064   -0.00663
 40 O     0.00096   -0.00064   -0.00663
 41 O     0.00000   -0.01092    0.03187
 42 O     0.00000   -0.00562    0.02298
 43 Ti   -0.00000    0.00278   -0.13911
 44 Ti   -0.00000    0.11397    0.37998
 45 O     0.10320    0.31437   -0.29905
 46 O    -0.10320    0.31437   -0.29905
 47 O    -0.00000    0.00538    0.04380
 48 O    -0.00000    0.00086    1.97265
 49 Ti    0.00000   -0.00330   -2.99668
 50 Ti   -0.00000    0.00146    3.25247
 51 O    -2.34201   -0.00012   -1.02138
 52 O     2.34201   -0.00012   -1.02138
 53 O    -0.00000    0.01515    0.67814
 54 O    -0.00000    0.00029   -1.94975
 55 Ti    0.00000   -0.00479    2.37543
 56 Ti    0.00000   -0.05831   -0.31899
 57 O    -0.69033    0.02722   -0.05625
 58 O     0.69033    0.02722   -0.05625
 59 O    -0.00000    0.04064   -1.25137
 60 O    -0.00000    0.02213    0.00420
 61 Ti   -0.00000    0.00184   -0.01616
 62 Ti   -0.00000    0.02487   -0.03838
 63 O     0.01997    0.01509   -0.00260
 64 O    -0.01997    0.01509   -0.00260
 65 O     0.00000   -0.01110    0.09867
 66 O     0.00000   -0.02433    0.03357
 67 Ti   -0.00000    0.05328   -0.04721
 68 Ti   -0.00000    0.05036   -0.14318
 69 O    -0.14335   -0.20194    0.09488
 70 O     0.14335   -0.20194    0.09488
 71 O    -0.00000    0.00878   -0.02591
 72 O    -0.00000    0.25529   -0.21186
 73 N     0.00000   -0.01420    0.14601
 74 O    -0.00000    0.68797   -0.84003
 75 N     0.00000   -1.57572    0.95726

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.166471   25.780452    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.726193   24.731402    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.530587   23.654141    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.255804   23.719772    ( 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  04:32:49  -2.02   +inf  -621.635530    4      1      
iter:   2  04:34:40  -2.27  -2.41  -621.130353    4      1      
iter:   3  04:36:30  -2.93  -2.62  -621.046127    4      1      
iter:   4  04:38:20  -3.35  -2.80  -620.974414    4      1      
iter:   5  04:40:09  -3.39  -3.06  -620.953712    4      1      
iter:   6  04:41:59  -3.42  -3.38  -620.947612    3      1      
iter:   7  04:43:48  -3.46  -3.36  -620.970191    4      1      
iter:   8  04:45:37  -3.70  -3.15  -620.947376    4      1      
iter:   9  04:47:26  -3.51  -3.64  -620.947855    3      1      
iter:  10  04:49:16  -3.72  -3.76  -620.947851    3      1      
iter:  11  04:51:06  -3.99  -3.77  -620.949630    2      1      
iter:  12  04:52:57  -4.70  -3.82  -620.948763    3      1      
iter:  13  04:54:48  -4.58  -4.04  -620.949399    3      1      
iter:  14  04:56:39  -5.10  -4.14  -620.948062    3      1      
iter:  15  04:58:30  -5.10  -4.22  -620.948789    2      1      
iter:  16  05:00:22  -5.54  -4.36  -620.948982    3      1      
iter:  17  05:02:13  -5.56  -4.40  -620.948819    3      1      
iter:  18  05:04:05  -6.12  -4.42  -620.948802    2      1      
iter:  19  05:05:56  -5.89  -4.47  -620.948434    3      1      
iter:  20  05:07:48  -5.54  -4.53  -620.948539    2      1      
iter:  21  05:09:40  -6.02  -4.84  -620.948544    2      1      
iter:  22  05:11:31  -5.76  -4.92  -620.948735    2      1      
iter:  23  05:13:21  -6.47  -4.95  -620.948532    2      1      
iter:  24  05:15:09  -6.52  -5.00  -620.948505    2      1      
iter:  25  05:16:59  -6.91  -4.96  -620.948518    2      1      
iter:  26  05:18:49  -6.82  -4.97  -620.948516    2      1      
iter:  27  05:20:38  -6.34  -5.12  -620.948618    2      1      
iter:  28  05:22:28  -7.13  -5.35  -620.948594    2      1      
iter:  29  05:24:17  -7.57  -5.51  -620.948616    2      1      

Converged after 29 iterations.

Dipole moment: (-53.260573, -47.304317, -0.507999) |e|*Ang

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

Kinetic:       +676.666636
Potential:     -833.640942
External:        +0.000000
XC:            -495.872892
Entropy (-ST):   -0.517135
Local:          +32.157150
--------------------------
Free energy:   -621.207184
Extrapolated:  -620.948616

Fermi level: -7.22158

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.38165    0.18492
  0   298     -7.31974    0.16165
  0   299     -7.10730    0.05374
  0   300     -6.07228    0.00000

  1   297     -7.37797    0.36752
  1   298     -7.37110    0.36305
  1   299     -7.16839    0.16448
  1   300     -5.84447    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00028    1.97175
  1 Ti   -0.00000    0.00063   -3.00910
  2 Ti    0.00000   -0.00084    3.25362
  3 O    -2.34229   -0.00018   -1.02176
  4 O     2.34229   -0.00018   -1.02176
  5 O     0.00000   -0.00707    0.67327
  6 O    -0.00000    0.00269   -1.95093
  7 Ti    0.00000   -0.00140    2.35788
  8 Ti   -0.00000    0.09720   -0.25324
  9 O    -0.65182    0.00946   -0.08708
 10 O     0.65182    0.00946   -0.08708
 11 O    -0.00000    0.01725   -1.23288
 12 O    -0.00000    0.00497    0.00595
 13 Ti   -0.00000    0.01847    0.01051
 14 Ti    0.00000   -0.05154    0.00443
 15 O     0.02325    0.01185   -0.01085
 16 O    -0.02325    0.01185   -0.01085
 17 O     0.00000    0.00078   -0.04641
 18 O    -0.00000    0.01954    0.01880
 19 Ti    0.00000   -0.02972   -0.05515
 20 Ti   -0.00000    0.20950   -0.19196
 21 O    -0.05293    0.04297    0.15201
 22 O     0.05293    0.04297    0.15201
 23 O     0.00000   -0.02752    0.08089
 24 O    -0.00000    0.00094    1.96920
 25 Ti   -0.00000    0.00112   -2.99248
 26 Ti    0.00000   -0.00004    3.25228
 27 O    -2.34193    0.00040   -1.02148
 28 O     2.34193    0.00040   -1.02148
 29 O    -0.00000    0.00568    0.65169
 30 O    -0.00000    0.00283   -1.94929
 31 Ti   -0.00000    0.01109    2.37380
 32 Ti    0.00000   -0.03521   -0.24211
 33 O    -0.68713    0.00367   -0.06477
 34 O     0.68713    0.00367   -0.06477
 35 O    -0.00000    0.02462   -1.22753
 36 O     0.00000   -0.01649    0.01219
 37 Ti    0.00000   -0.00970    0.01748
 38 Ti   -0.00000    0.01331    0.01123
 39 O    -0.00344   -0.00003   -0.00695
 40 O     0.00344   -0.00003   -0.00695
 41 O     0.00000   -0.01101    0.00824
 42 O     0.00000   -0.00516    0.01253
 43 Ti   -0.00000    0.01113   -0.13858
 44 Ti   -0.00000    0.12595   -0.29587
 45 O     0.15967    0.23453   -0.32402
 46 O    -0.15967    0.23453   -0.32402
 47 O    -0.00000    0.00496    0.04493
 48 O    -0.00000    0.00087    1.97227
 49 Ti    0.00000   -0.00332   -2.99543
 50 Ti   -0.00000    0.00146    3.25278
 51 O    -2.34194   -0.00012   -1.02137
 52 O     2.34194   -0.00012   -1.02137
 53 O    -0.00000    0.01519    0.67703
 54 O    -0.00000    0.00032   -1.94999
 55 Ti    0.00000   -0.00487    2.37513
 56 Ti    0.00000   -0.05850   -0.31661
 57 O    -0.68982    0.02732   -0.05657
 58 O     0.68982    0.02732   -0.05657
 59 O    -0.00000    0.04064   -1.25107
 60 O    -0.00000    0.02219   -0.00022
 61 Ti    0.00000   -0.00086   -0.00286
 62 Ti   -0.00000    0.02506   -0.03401
 63 O     0.01739    0.01461   -0.00297
 64 O    -0.01739    0.01461   -0.00297
 65 O     0.00000   -0.00876    0.07653
 66 O     0.00000   -0.02009    0.02236
 67 Ti   -0.00000    0.03986   -0.04798
 68 Ti    0.00000   -0.00510   -0.11465
 69 O    -0.08118   -0.11822    0.05920
 70 O     0.08118   -0.11822    0.05920
 71 O    -0.00000    0.01922   -0.01655
 72 O    -0.00000    0.17060    0.16840
 73 N     0.00000   -0.33883    0.05819
 74 O    -0.00000    0.77597   -0.08618
 75 N     0.00000   -1.30309    0.63513

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.171919   25.769701    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.747741   24.734131    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.545435   23.632225    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.256030   23.719954    ( 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  05:44:19  -2.15   +inf  -621.528241    3      1      
iter:   2  05:46:10  -2.34  -2.43  -621.119921    3      1      
iter:   3  05:48:00  -2.98  -2.61  -621.039226    4      1      
iter:   4  05:49:51  -3.44  -2.81  -620.967571    4      1      
iter:   5  05:51:41  -3.44  -3.09  -620.945103    4      1      
iter:   6  05:53:30  -3.34  -3.42  -620.940014    3      1      
iter:   7  05:55:19  -3.65  -3.26  -620.956216    4      1      
iter:   8  05:57:08  -3.59  -3.24  -620.942233    3      1      
iter:   9  05:58:57  -3.75  -3.73  -620.939642    3      1      
iter:  10  06:00:47  -3.71  -3.67  -620.941198    3      1      
iter:  11  06:02:37  -4.58  -3.81  -620.940943    3      1      
iter:  12  06:04:27  -4.59  -3.81  -620.941949    3      1      
iter:  13  06:06:17  -4.54  -4.00  -620.941138    3      1      
iter:  14  06:08:08  -4.70  -4.10  -620.941436    3      1      
iter:  15  06:10:00  -5.21  -4.27  -620.941646    2      1      
iter:  16  06:11:51  -5.35  -4.36  -620.941491    3      1      
iter:  17  06:13:42  -5.47  -4.70  -620.941744    2      1      
iter:  18  06:15:34  -6.10  -4.68  -620.941524    2      1      
iter:  19  06:17:26  -6.30  -4.79  -620.941606    2      1      
iter:  20  06:19:18  -6.54  -4.83  -620.941619    2      1      
iter:  21  06:21:11  -6.63  -4.86  -620.941632    3      1      
iter:  22  06:23:02  -6.68  -5.00  -620.941588    2      1      
iter:  23  06:24:53  -7.00  -5.11  -620.941506    2      1      
iter:  24  06:26:45  -6.97  -5.18  -620.941647    2      1      
iter:  25  06:28:28  -6.91  -5.17  -620.941537    2      1      
iter:  26  06:30:08  -7.44  -5.57  -620.941560    2      1      

Converged after 26 iterations.

Dipole moment: (-53.259655, -47.286969, -0.515264) |e|*Ang

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

Kinetic:       +679.824525
Potential:     -836.124140
External:        +0.000000
XC:            -496.539452
Entropy (-ST):   -0.516891
Local:          +32.155953
--------------------------
Free energy:   -621.200005
Extrapolated:  -620.941560

Fermi level: -7.22835

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.40056    0.18853
  0   298     -7.31832    0.15798
  0   299     -7.11077    0.05240
  0   300     -6.07886    0.00000

  1   297     -7.39671    0.37483
  1   298     -7.37357    0.36015
  1   299     -7.17131    0.16051
  1   300     -5.85106    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97172
  1 Ti   -0.00000    0.00064   -3.00866
  2 Ti    0.00000   -0.00084    3.25364
  3 O    -2.34217   -0.00018   -1.02176
  4 O     2.34217   -0.00018   -1.02176
  5 O     0.00000   -0.00709    0.67222
  6 O    -0.00000    0.00268   -1.95118
  7 Ti    0.00000   -0.00142    2.35754
  8 Ti   -0.00000    0.09733   -0.25179
  9 O    -0.65150    0.00947   -0.08738
 10 O     0.65150    0.00947   -0.08738
 11 O    -0.00000    0.01720   -1.23302
 12 O    -0.00000    0.00513    0.00282
 13 Ti   -0.00000    0.01801    0.01595
 14 Ti    0.00000   -0.05161    0.00782
 15 O     0.02232    0.01167   -0.01107
 16 O    -0.02232    0.01167   -0.01107
 17 O     0.00000   -0.00176   -0.05939
 18 O    -0.00000    0.01701    0.01091
 19 Ti    0.00000   -0.02722   -0.05608
 20 Ti   -0.00000    0.24919   -0.17713
 21 O    -0.04248    0.04420    0.15489
 22 O     0.04248    0.04420    0.15489
 23 O     0.00000   -0.03501    0.08658
 24 O    -0.00000    0.00094    1.96917
 25 Ti   -0.00000    0.00113   -2.99198
 26 Ti    0.00000   -0.00003    3.25230
 27 O    -2.34181    0.00040   -1.02148
 28 O     2.34181    0.00040   -1.02148
 29 O    -0.00000    0.00568    0.65038
 30 O    -0.00000    0.00282   -1.94955
 31 Ti   -0.00000    0.01113    2.37342
 32 Ti    0.00000   -0.03520   -0.24005
 33 O    -0.68681    0.00358   -0.06509
 34 O     0.68681    0.00358   -0.06509
 35 O    -0.00000    0.02462   -1.22759
 36 O     0.00000   -0.01660    0.00721
 37 Ti    0.00000   -0.00670    0.02661
 38 Ti   -0.00000    0.01304    0.01114
 39 O    -0.00525    0.00056   -0.00696
 40 O     0.00525    0.00056   -0.00696
 41 O     0.00000   -0.01079   -0.00850
 42 O     0.00000   -0.00455    0.00592
 43 Ti   -0.00000    0.01663   -0.13945
 44 Ti   -0.00000    0.13807   -0.81419
 45 O     0.20252    0.17642   -0.34049
 46 O    -0.20252    0.17642   -0.34049
 47 O    -0.00000    0.00511    0.04551
 48 O    -0.00000    0.00088    1.97224
 49 Ti    0.00000   -0.00334   -2.99493
 50 Ti   -0.00000    0.00146    3.25280
 51 O    -2.34182   -0.00012   -1.02137
 52 O     2.34182   -0.00012   -1.02137
 53 O    -0.00000    0.01521    0.67596
 54 O    -0.00000    0.00033   -1.95024
 55 Ti    0.00000   -0.00489    2.37475
 56 Ti    0.00000   -0.05863   -0.31513
 57 O    -0.68951    0.02741   -0.05690
 58 O     0.68951    0.02741   -0.05690
 59 O    -0.00000    0.04065   -1.25120
 60 O    -0.00000    0.02224   -0.00348
 61 Ti    0.00000   -0.00325    0.00617
 62 Ti   -0.00000    0.02521   -0.03193
 63 O     0.01548    0.01432   -0.00299
 64 O    -0.01548    0.01432   -0.00299
 65 O     0.00000   -0.00726    0.06133
 66 O     0.00000   -0.01739    0.01504
 67 Ti   -0.00000    0.02990   -0.04814
 68 Ti    0.00000   -0.04449   -0.09278
 69 O    -0.03422   -0.05758    0.02751
 70 O     0.03422   -0.05758    0.02751
 71 O    -0.00000    0.02592   -0.01036
 72 O    -0.00000    0.09850    0.55478
 73 N     0.00000   -0.66412    0.37281
 74 O    -0.00000    0.74323    0.48960
 75 N     0.00000   -0.87023   -0.00501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.180094   25.766319    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.760946   24.737288    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.563559   23.629071    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.256126   23.719147    ( 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  06:34:29  -2.64   +inf  -621.017612    4      1      
iter:   2  06:36:20  -2.89  -2.83  -621.019231    4      1      
iter:   3  06:38:10  -3.41  -2.68  -620.962949    4      1      
iter:   4  06:40:00  -3.80  -3.21  -620.946323    3      1      
iter:   5  06:41:51  -3.87  -3.55  -620.940455    3      1      
iter:   6  06:43:41  -3.66  -3.62  -620.949793    4      1      
iter:   7  06:45:30  -3.75  -3.43  -620.946463    3      1      
iter:   8  06:47:19  -3.98  -3.61  -620.941499    3      1      
iter:   9  06:49:08  -4.21  -4.11  -620.942180    3      1      
iter:  10  06:50:58  -5.07  -4.14  -620.941863    3      1      
iter:  11  06:52:48  -4.73  -4.19  -620.942073    3      1      
iter:  12  06:54:39  -5.30  -4.33  -620.941600    2      1      
iter:  13  06:56:31  -5.00  -4.28  -620.941886    3      1      
iter:  14  06:58:22  -5.58  -4.59  -620.941994    3      1      
iter:  15  07:00:14  -6.00  -4.72  -620.941664    3      1      
iter:  16  07:02:05  -5.79  -4.63  -620.942128    3      1      
iter:  17  07:03:58  -5.53  -4.76  -620.941923    3      1      
iter:  18  07:05:51  -5.99  -5.00  -620.941930    3      1      
iter:  19  07:07:45  -6.64  -5.06  -620.941963    2      1      
iter:  20  07:09:38  -6.60  -5.14  -620.941965    2      1      
iter:  21  07:11:32  -6.37  -5.19  -620.941989    2      1      
iter:  22  07:13:25  -6.87  -5.19  -620.941970    2      1      
iter:  23  07:15:19  -6.54  -5.26  -620.941951    2      1      
iter:  24  07:17:12  -6.76  -5.41  -620.941921    2      1      
iter:  25  07:18:53  -7.06  -5.36  -620.941966    2      1      
iter:  26  07:20:33  -7.46  -5.40  -620.941939    2      1      

Converged after 26 iterations.

Dipole moment: (-53.259480, -47.275794, -0.514631) |e|*Ang

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

Kinetic:       +680.645265
Potential:     -836.767184
External:        +0.000000
XC:            -496.722149
Entropy (-ST):   -0.516904
Local:          +32.160582
--------------------------
Free energy:   -621.200391
Extrapolated:  -620.941939

Fermi level: -7.22785

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.40382    0.18959
  0   298     -7.31615    0.15721
  0   299     -7.10970    0.05217
  0   300     -6.07831    0.00000

  1   297     -7.39994    0.37699
  1   298     -7.37227    0.35960
  1   299     -7.17009    0.15977
  1   300     -5.85051    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97130
  1 Ti   -0.00000    0.00065   -3.00865
  2 Ti    0.00000   -0.00084    3.25351
  3 O    -2.34219   -0.00017   -1.02190
  4 O     2.34219   -0.00017   -1.02190
  5 O     0.00000   -0.00709    0.67215
  6 O    -0.00000    0.00269   -1.95114
  7 Ti    0.00000   -0.00145    2.35774
  8 Ti   -0.00000    0.09737   -0.25161
  9 O    -0.65147    0.00946   -0.08731
 10 O     0.65147    0.00946   -0.08731
 11 O    -0.00000    0.01719   -1.23292
 12 O    -0.00000    0.00511    0.00262
 13 Ti   -0.00000    0.01837    0.01609
 14 Ti    0.00000   -0.05153    0.00831
 15 O     0.02201    0.01122   -0.01110
 16 O    -0.02201    0.01122   -0.01110
 17 O     0.00000   -0.00288   -0.06102
 18 O    -0.00000    0.01638    0.00934
 19 Ti    0.00000   -0.02489   -0.05572
 20 Ti   -0.00000    0.25541   -0.17661
 21 O    -0.04077    0.04404    0.15523
 22 O     0.04077    0.04404    0.15523
 23 O     0.00000   -0.03682    0.08729
 24 O    -0.00000    0.00094    1.96875
 25 Ti   -0.00000    0.00112   -2.99196
 26 Ti    0.00000   -0.00004    3.25218
 27 O    -2.34184    0.00040   -1.02162
 28 O     2.34184    0.00040   -1.02162
 29 O    -0.00000    0.00568    0.65028
 30 O    -0.00000    0.00282   -1.94950
 31 Ti   -0.00000    0.01117    2.37362
 32 Ti    0.00000   -0.03520   -0.23978
 33 O    -0.68677    0.00357   -0.06499
 34 O     0.68677    0.00357   -0.06499
 35 O    -0.00000    0.02464   -1.22734
 36 O     0.00000   -0.01651    0.00679
 37 Ti    0.00000   -0.00636    0.02751
 38 Ti   -0.00000    0.01266    0.00904
 39 O    -0.00577    0.00095   -0.00718
 40 O     0.00577    0.00095   -0.00718
 41 O     0.00000   -0.01018   -0.01129
 42 O     0.00000   -0.00354    0.00542
 43 Ti   -0.00000    0.01534   -0.14017
 44 Ti   -0.00000    0.15328   -0.85817
 45 O     0.21327    0.16633   -0.34172
 46 O    -0.21327    0.16633   -0.34172
 47 O    -0.00000    0.00575    0.04573
 48 O    -0.00000    0.00089    1.97183
 49 Ti    0.00000   -0.00334   -2.99492
 50 Ti   -0.00000    0.00146    3.25267
 51 O    -2.34184   -0.00012   -1.02151
 52 O     2.34184   -0.00012   -1.02151
 53 O    -0.00000    0.01521    0.67590
 54 O    -0.00000    0.00033   -1.95019
 55 Ti    0.00000   -0.00490    2.37496
 56 Ti    0.00000   -0.05868   -0.31500
 57 O    -0.68949    0.02742   -0.05680
 58 O     0.68949    0.02742   -0.05680
 59 O    -0.00000    0.04064   -1.25105
 60 O    -0.00000    0.02215   -0.00360
 61 Ti    0.00000   -0.00405    0.00613
 62 Ti   -0.00000    0.02548   -0.03386
 63 O     0.01488    0.01442   -0.00307
 64 O    -0.01488    0.01442   -0.00307
 65 O     0.00000   -0.00720    0.05942
 66 O     0.00000   -0.01759    0.01493
 67 Ti   -0.00000    0.02818   -0.04664
 68 Ti    0.00000   -0.04869   -0.08651
 69 O    -0.02270   -0.04697    0.01200
 70 O     0.02270   -0.04697    0.01200
 71 O    -0.00000    0.02600   -0.00967
 72 O    -0.00000    0.01538    0.79731
 73 N     0.00000   -0.72410    0.26984
 74 O    -0.00000    0.65028    0.57132
 75 N     0.00000   -0.68758   -0.19243

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.192647   25.767225    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.767734   24.739630    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.584365   23.642374    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.255189   23.721150    ( 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  07:24:53  -2.58   +inf  -620.960568    5      1      
iter:   2  07:26:44  -3.28  -3.46  -620.965003    3      1      
iter:   3  07:28:34  -3.63  -3.52  -620.957731    3      1      
iter:   4  07:30:25  -3.82  -3.49  -620.956884    4      1      
iter:   5  07:32:14  -3.85  -3.75  -620.957473    3      1      
iter:   6  07:34:04  -3.81  -3.83  -620.955032    3      1      
iter:   7  07:35:53  -4.06  -3.98  -620.955101    3      1      
iter:   8  07:37:43  -4.61  -4.04  -620.955618    3      1      
iter:   9  07:39:32  -4.75  -4.16  -620.955199    2      1      
iter:  10  07:41:23  -4.99  -4.25  -620.955713    3      1      
iter:  11  07:43:13  -5.23  -4.29  -620.955007    3      1      
iter:  12  07:45:04  -5.49  -4.42  -620.955236    2      1      
iter:  13  07:46:55  -5.94  -4.57  -620.955366    2      1      
iter:  14  07:48:46  -5.58  -4.71  -620.955256    2      1      
iter:  15  07:50:38  -6.41  -4.88  -620.955239    2      1      
iter:  16  07:52:30  -6.69  -4.94  -620.955245    2      1      
iter:  17  07:54:23  -6.72  -5.00  -620.955206    2      1      
iter:  18  07:56:16  -6.90  -5.09  -620.955341    2      1      
iter:  19  07:58:08  -7.09  -5.11  -620.955212    2      1      
iter:  20  08:00:01  -7.40  -5.24  -620.955276    2      1      
iter:  21  08:01:54  -7.00  -5.34  -620.955245    2      1      
iter:  22  08:03:48  -7.65  -5.59  -620.955251    2      1      

Converged after 22 iterations.

Dipole moment: (-53.259961, -47.267726, -0.510237) |e|*Ang

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

Kinetic:       +680.240531
Potential:     -836.435330
External:        +0.000000
XC:            -496.666156
Entropy (-ST):   -0.517258
Local:          +32.164332
--------------------------
Free energy:   -621.213880
Extrapolated:  -620.955251

Fermi level: -7.22377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.39592    0.18852
  0   298     -7.31583    0.15893
  0   299     -7.10733    0.05286
  0   300     -6.07435    0.00000

  1   297     -7.39207    0.37481
  1   298     -7.37027    0.36102
  1   299     -7.16785    0.16166
  1   300     -5.84655    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97137
  1 Ti   -0.00000    0.00067   -3.00908
  2 Ti    0.00000   -0.00084    3.25352
  3 O    -2.34224   -0.00018   -1.02190
  4 O     2.34224   -0.00018   -1.02190
  5 O     0.00000   -0.00708    0.67258
  6 O    -0.00000    0.00270   -1.95109
  7 Ti    0.00000   -0.00148    2.35768
  8 Ti   -0.00000    0.09728   -0.25301
  9 O    -0.65182    0.00946   -0.08721
 10 O     0.65182    0.00946   -0.08721
 11 O    -0.00000    0.01720   -1.23310
 12 O    -0.00000    0.00488    0.00483
 13 Ti   -0.00000    0.01949    0.01218
 14 Ti    0.00000   -0.05129    0.00779
 15 O     0.02258    0.01053   -0.01060
 16 O    -0.02258    0.01053   -0.01060
 17 O     0.00000   -0.00242   -0.05232
 18 O    -0.00000    0.01750    0.01344
 19 Ti    0.00000   -0.02340   -0.05501
 20 Ti   -0.00000    0.23664   -0.18697
 21 O    -0.04686    0.04302    0.15367
 22 O     0.04686    0.04302    0.15367
 23 O     0.00000   -0.03373    0.08585
 24 O    -0.00000    0.00094    1.96883
 25 Ti   -0.00000    0.00110   -2.99242
 26 Ti    0.00000   -0.00004    3.25218
 27 O    -2.34188    0.00040   -1.02162
 28 O     2.34188    0.00040   -1.02162
 29 O    -0.00000    0.00570    0.65088
 30 O    -0.00000    0.00281   -1.94946
 31 Ti   -0.00000    0.01113    2.37353
 32 Ti    0.00000   -0.03521   -0.24166
 33 O    -0.68712    0.00361   -0.06489
 34 O     0.68712    0.00361   -0.06489
 35 O    -0.00000    0.02466   -1.22746
 36 O     0.00000   -0.01626    0.01024
 37 Ti    0.00000   -0.00834    0.02260
 38 Ti   -0.00000    0.01213    0.00724
 39 O    -0.00477    0.00118   -0.00677
 40 O     0.00477    0.00118   -0.00677
 41 O     0.00000   -0.00910    0.00027
 42 O     0.00000   -0.00225    0.01079
 43 Ti   -0.00000    0.01041   -0.14136
 44 Ti   -0.00000    0.18423   -0.44367
 45 O     0.19284    0.19963   -0.32735
 46 O    -0.19284    0.19963   -0.32735
 47 O    -0.00000    0.00650    0.04510
 48 O    -0.00000    0.00088    1.97191
 49 Ti    0.00000   -0.00334   -2.99540
 50 Ti   -0.00000    0.00146    3.25269
 51 O    -2.34188   -0.00012   -1.02150
 52 O     2.34188   -0.00012   -1.02150
 53 O    -0.00000    0.01519    0.67636
 54 O    -0.00000    0.00032   -1.95015
 55 Ti    0.00000   -0.00483    2.37485
 56 Ti    0.00000   -0.05859   -0.31650
 57 O    -0.68985    0.02738   -0.05670
 58 O     0.68985    0.02738   -0.05670
 59 O    -0.00000    0.04066   -1.25114
 60 O    -0.00000    0.02203   -0.00117
 61 Ti    0.00000   -0.00351   -0.00039
 62 Ti   -0.00000    0.02587   -0.03789
 63 O     0.01578    0.01485   -0.00242
 64 O    -0.01578    0.01485   -0.00242
 65 O     0.00000   -0.00873    0.06984
 66 O     0.00000   -0.02036    0.02143
 67 Ti   -0.00000    0.03195   -0.04451
 68 Ti    0.00000   -0.02374   -0.09447
 69 O    -0.04385   -0.08300    0.01108
 70 O     0.04385   -0.08300    0.01108
 71 O    -0.00000    0.02061   -0.01395
 72 O     0.00000   -0.18404    1.10557
 73 N     0.00000   -0.71908    0.27572
 74 O    -0.00000    0.58610    0.13645
 75 N     0.00000   -0.45307   -0.53619

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.207323   25.774124    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.773436   24.740973    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.608567   23.659609    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.257240   23.721824    ( 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  08:10:22  -2.46   +inf  -621.028166    4      1      
iter:   2  08:12:13  -2.94  -2.77  -621.125547    4      1      
iter:   3  08:14:03  -3.47  -2.73  -620.984383    4      1      
iter:   4  08:15:54  -3.75  -3.20  -620.996315    3      1      
iter:   5  08:17:45  -3.76  -3.09  -620.960651    4      1      
iter:   6  08:19:35  -3.96  -3.43  -620.959861    3      1      
iter:   7  08:21:25  -4.27  -3.31  -620.969443    4      1      
iter:   8  08:23:14  -4.86  -3.68  -620.967450    3      1      
iter:   9  08:25:03  -4.63  -3.78  -620.965431    3      1      
iter:  10  08:26:53  -4.36  -3.98  -620.964052    3      1      
iter:  11  08:28:42  -4.46  -4.06  -620.965154    3      1      
iter:  12  08:30:31  -5.12  -4.17  -620.964924    3      1      
iter:  13  08:32:21  -5.39  -4.24  -620.964568    3      1      
iter:  14  08:34:12  -5.18  -4.42  -620.964704    2      1      
iter:  15  08:36:04  -5.78  -4.54  -620.964804    3      1      
iter:  16  08:37:55  -5.64  -4.67  -620.964753    2      1      
iter:  17  08:39:46  -5.78  -4.78  -620.964693    2      1      
iter:  18  08:41:38  -6.18  -4.85  -620.964773    3      1      
iter:  19  08:43:30  -5.81  -4.92  -620.964794    3      1      
iter:  20  08:45:23  -6.83  -5.13  -620.964723    2      1      
iter:  21  08:47:16  -7.25  -5.17  -620.964758    2      1      
iter:  22  08:49:09  -7.62  -5.25  -620.964741    2      1      

Converged after 22 iterations.

Dipole moment: (-53.260622, -47.256537, -0.511898) |e|*Ang

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

Kinetic:       +678.776679
Potential:     -835.277400
External:        +0.000000
XC:            -496.377444
Entropy (-ST):   -0.517846
Local:          +32.172346
--------------------------
Free energy:   -621.223664
Extrapolated:  -620.964741

Fermi level: -7.22529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.39230    0.18702
  0   298     -7.32242    0.16120
  0   299     -7.11124    0.05383
  0   300     -6.07597    0.00000

  1   297     -7.38854    0.37178
  1   298     -7.37450    0.36284
  1   299     -7.17198    0.16435
  1   300     -5.84816    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00028    1.97181
  1 Ti   -0.00000    0.00070   -3.00940
  2 Ti    0.00000   -0.00085    3.25357
  3 O    -2.34237   -0.00018   -1.02171
  4 O     2.34237   -0.00018   -1.02171
  5 O     0.00000   -0.00707    0.67347
  6 O    -0.00000    0.00270   -1.95090
  7 Ti    0.00000   -0.00151    2.35788
  8 Ti   -0.00000    0.09716   -0.25469
  9 O    -0.65222    0.00944   -0.08690
 10 O     0.65222    0.00944   -0.08690
 11 O    -0.00000    0.01719   -1.23309
 12 O    -0.00000    0.00459    0.00781
 13 Ti   -0.00000    0.02056    0.00672
 14 Ti    0.00000   -0.05084    0.00624
 15 O     0.02335    0.00973   -0.01015
 16 O    -0.02335    0.00973   -0.01015
 17 O     0.00000   -0.00164   -0.03985
 18 O    -0.00000    0.01915    0.01891
 19 Ti    0.00000   -0.02206   -0.05380
 20 Ti   -0.00000    0.20795   -0.20708
 21 O    -0.05543    0.04223    0.15076
 22 O     0.05543    0.04223    0.15076
 23 O     0.00000   -0.02868    0.08076
 24 O    -0.00000    0.00095    1.96927
 25 Ti   -0.00000    0.00105   -2.99280
 26 Ti    0.00000   -0.00004    3.25220
 27 O    -2.34202    0.00040   -1.02143
 28 O     2.34202    0.00040   -1.02143
 29 O    -0.00000    0.00571    0.65199
 30 O    -0.00000    0.00282   -1.94924
 31 Ti   -0.00000    0.01107    2.37373
 32 Ti    0.00000   -0.03522   -0.24385
 33 O    -0.68751    0.00367   -0.06456
 34 O     0.68751    0.00367   -0.06456
 35 O    -0.00000    0.02469   -1.22734
 36 O     0.00000   -0.01597    0.01476
 37 Ti    0.00000   -0.01076    0.01546
 38 Ti   -0.00000    0.01156    0.00447
 39 O    -0.00342    0.00135   -0.00667
 40 O     0.00342    0.00135   -0.00667
 41 O     0.00000   -0.00796    0.01540
 42 O     0.00000   -0.00099    0.01750
 43 Ti   -0.00000    0.00243   -0.14396
 44 Ti   -0.00000    0.23487    0.03264
 45 O     0.16578    0.24371   -0.31140
 46 O    -0.16578    0.24371   -0.31140
 47 O    -0.00000    0.00716    0.04393
 48 O    -0.00000    0.00088    1.97236
 49 Ti    0.00000   -0.00333   -2.99581
 50 Ti   -0.00000    0.00147    3.25273
 51 O    -2.34201   -0.00012   -1.02132
 52 O     2.34201   -0.00012   -1.02132
 53 O    -0.00000    0.01517    0.67728
 54 O    -0.00000    0.00032   -1.94996
 55 Ti    0.00000   -0.00475    2.37504
 56 Ti    0.00000   -0.05846   -0.31829
 57 O    -0.69026    0.02734   -0.05636
 58 O     0.69026    0.02734   -0.05636
 59 O    -0.00000    0.04067   -1.25107
 60 O    -0.00000    0.02190    0.00209
 61 Ti    0.00000   -0.00252   -0.00933
 62 Ti   -0.00000    0.02615   -0.04330
 63 O     0.01699    0.01545   -0.00210
 64 O    -0.01699    0.01545   -0.00210
 65 O     0.00000   -0.01052    0.08346
 66 O     0.00000   -0.02377    0.02934
 67 Ti   -0.00000    0.03928   -0.04216
 68 Ti   -0.00000    0.00908   -0.10565
 69 O    -0.07312   -0.13029    0.01209
 70 O     0.07312   -0.13029    0.01209
 71 O    -0.00000    0.01312   -0.02145
 72 O     0.00000   -0.17617    1.01204
 73 N     0.00000   -0.75830    0.44272
 74 O    -0.00000    0.40704   -0.35263
 75 N     0.00000   -0.37872   -0.63662

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.222497   25.784910    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.776754   24.742968    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.630102   23.674223    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.261491   23.721420    ( 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  09:00:14  -2.46   +inf  -621.105491    5      1      
iter:   2  09:02:06  -2.80  -2.65  -621.173369    4      1      
iter:   3  09:03:58  -3.46  -2.70  -621.005679    5      1      
iter:   4  09:05:49  -3.77  -3.05  -621.019280    3      1      
iter:   5  09:07:40  -3.66  -2.97  -620.967842    4      1      
iter:   6  09:09:30  -3.85  -3.52  -620.966128    3      1      
iter:   7  09:11:19  -4.28  -3.38  -620.973890    3      1      
iter:   8  09:13:08  -4.74  -3.73  -620.970276    3      1      
iter:   9  09:14:57  -4.67  -3.80  -620.971754    3      1      
iter:  10  09:16:47  -4.22  -3.89  -620.969722    3      1      
iter:  11  09:18:36  -4.57  -3.99  -620.970706    2      1      
iter:  12  09:20:27  -5.04  -4.13  -620.971273    3      1      
iter:  13  09:22:17  -5.21  -4.18  -620.970618    2      1      
iter:  14  09:24:07  -5.47  -4.42  -620.970883    2      1      
iter:  15  09:25:58  -5.70  -4.51  -620.970736    2      1      
iter:  16  09:27:49  -5.85  -4.78  -620.970463    2      1      
iter:  17  09:29:40  -6.47  -4.75  -620.970625    2      1      
iter:  18  09:31:31  -6.71  -4.84  -620.970602    2      1      
iter:  19  09:33:21  -6.72  -4.93  -620.970638    2      1      
iter:  20  09:35:10  -6.84  -5.04  -620.970628    2      1      
iter:  21  09:37:00  -7.19  -5.13  -620.970603    2      1      
iter:  22  09:38:49  -7.34  -5.15  -620.970674    2      1      
iter:  23  09:40:37  -7.34  -5.38  -620.970659    2      1      
iter:  24  09:42:27  -7.52  -5.60  -620.970657    2      1      

Converged after 24 iterations.

Dipole moment: (-53.261153, -47.246308, -0.512851) |e|*Ang

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

Kinetic:       +676.937297
Potential:     -833.827962
External:        +0.000000
XC:            -495.995067
Entropy (-ST):   -0.518320
Local:          +32.174234
--------------------------
Free energy:   -621.229817
Extrapolated:  -620.970657

Fermi level: -7.22611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.38879    0.18572
  0   298     -7.32752    0.16307
  0   299     -7.11415    0.05469
  0   300     -6.07696    0.00000

  1   297     -7.38514    0.36918
  1   298     -7.37748    0.36427
  1   299     -7.17507    0.16671
  1   300     -5.84915    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00027    1.97195
  1 Ti   -0.00000    0.00070   -3.00988
  2 Ti    0.00000   -0.00085    3.25320
  3 O    -2.34251   -0.00018   -1.02178
  4 O     2.34251   -0.00018   -1.02178
  5 O     0.00000   -0.00705    0.67412
  6 O    -0.00000    0.00274   -1.95077
  7 Ti    0.00000   -0.00161    2.35815
  8 Ti   -0.00000    0.09706   -0.25588
  9 O    -0.65256    0.00942   -0.08677
 10 O     0.65256    0.00942   -0.08677
 11 O    -0.00000    0.01722   -1.23329
 12 O    -0.00000    0.00435    0.01019
 13 Ti   -0.00000    0.02163    0.00169
 14 Ti    0.00000   -0.05047    0.00450
 15 O     0.02390    0.00904   -0.00975
 16 O    -0.02390    0.00904   -0.00975
 17 O     0.00000   -0.00081   -0.02909
 18 O    -0.00000    0.02069    0.02338
 19 Ti    0.00000   -0.02068   -0.05091
 20 Ti   -0.00000    0.17983   -0.22395
 21 O    -0.06265    0.04165    0.14841
 22 O     0.06265    0.04165    0.14841
 23 O     0.00000   -0.02400    0.07656
 24 O    -0.00000    0.00095    1.96944
 25 Ti   -0.00000    0.00103   -2.99333
 26 Ti    0.00000   -0.00003    3.25184
 27 O    -2.34215    0.00041   -1.02150
 28 O     2.34215    0.00041   -1.02150
 29 O    -0.00000    0.00572    0.65285
 30 O    -0.00000    0.00281   -1.94911
 31 Ti   -0.00000    0.01105    2.37397
 32 Ti    0.00000   -0.03521   -0.24550
 33 O    -0.68783    0.00374   -0.06442
 34 O     0.68783    0.00374   -0.06442
 35 O    -0.00000    0.02471   -1.22750
 36 O     0.00000   -0.01574    0.01853
 37 Ti    0.00000   -0.01267    0.00880
 38 Ti   -0.00000    0.01096    0.00176
 39 O    -0.00237    0.00155   -0.00643
 40 O     0.00237    0.00155   -0.00643
 41 O     0.00000   -0.00710    0.02646
 42 O     0.00000   -0.00007    0.02342
 43 Ti    0.00000   -0.00443   -0.14399
 44 Ti   -0.00000    0.28857    0.39782
 45 O     0.14410    0.28110   -0.29637
 46 O    -0.14410    0.28110   -0.29637
 47 O    -0.00000    0.00755    0.04428
 48 O    -0.00000    0.00086    1.97253
 49 Ti    0.00000   -0.00331   -2.99634
 50 Ti   -0.00000    0.00147    3.25239
 51 O    -2.34215   -0.00013   -1.02138
 52 O     2.34215   -0.00013   -1.02138
 53 O    -0.00000    0.01514    0.67798
 54 O    -0.00000    0.00029   -1.94984
 55 Ti    0.00000   -0.00462    2.37528
 56 Ti    0.00000   -0.05839   -0.31963
 57 O    -0.69059    0.02728   -0.05621
 58 O     0.69059    0.02728   -0.05621
 59 O    -0.00000    0.04065   -1.25118
 60 O    -0.00000    0.02180    0.00471
 61 Ti    0.00000   -0.00198   -0.01737
 62 Ti   -0.00000    0.02652   -0.04853
 63 O     0.01791    0.01588   -0.00166
 64 O    -0.01791    0.01588   -0.00166
 65 O     0.00000   -0.01209    0.09481
 66 O     0.00000   -0.02674    0.03602
 67 Ti   -0.00000    0.04564   -0.03832
 68 Ti   -0.00000    0.03778   -0.11370
 69 O    -0.09656   -0.16962    0.01523
 70 O     0.09656   -0.16962    0.01523
 71 O    -0.00000    0.00624   -0.02654
 72 O     0.00000   -0.00949    0.84223
 73 N     0.00000   -0.63954    0.37807
 74 O    -0.00000    0.33798   -0.76267
 75 N     0.00000   -0.50197   -0.34916

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.240438   25.797527    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.779907   24.746599    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.649929   23.682811    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.266989   23.722580    ( 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  10:09:17  -2.52   +inf  -621.058554    4      1      
iter:   2  10:11:10  -2.85  -2.71  -621.166357    4      1      
iter:   3  10:13:04  -3.46  -2.69  -621.003528    5      1      
iter:   4  10:14:57  -3.87  -3.11  -621.002646    3      1      
iter:   5  10:16:50  -4.14  -3.11  -621.003152    2      1      
iter:   6  10:18:43  -4.03  -3.11  -620.976712    4      1      
iter:   7  10:20:36  -4.13  -3.59  -620.972755    3      1      
iter:   8  10:22:29  -4.22  -3.81  -620.975902    3      1      
iter:   9  10:24:22  -4.48  -3.77  -620.973708    3      1      
iter:  10  10:26:15  -4.43  -3.94  -620.970979    3      1      
iter:  11  10:28:08  -4.40  -3.90  -620.973237    2      1      
iter:  12  10:30:01  -4.93  -4.19  -620.972890    3      1      
iter:  13  10:31:54  -5.10  -4.30  -620.973232    3      1      
iter:  14  10:33:47  -5.45  -4.34  -620.972973    3      1      
iter:  15  10:35:40  -5.67  -4.58  -620.972935    2      1      
iter:  16  10:37:33  -5.99  -4.71  -620.973058    2      1      
iter:  17  10:39:26  -6.08  -4.84  -620.972929    2      1      
iter:  18  10:41:20  -6.48  -4.89  -620.973057    2      1      
iter:  19  10:43:13  -6.52  -4.96  -620.972918    2      1      
iter:  20  10:45:06  -6.79  -5.03  -620.973017    2      1      
iter:  21  10:46:58  -7.01  -5.13  -620.973013    2      1      
iter:  22  10:48:49  -7.34  -5.24  -620.972985    1      1      
iter:  23  10:50:41  -7.54  -5.25  -620.973022    2      1      

Converged after 23 iterations.

Dipole moment: (-53.261478, -47.233998, -0.512759) |e|*Ang

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

Kinetic:       +675.597527
Potential:     -832.771370
External:        +0.000000
XC:            -495.713049
Entropy (-ST):   -0.518671
Local:          +32.173206
--------------------------
Free energy:   -621.232357
Extrapolated:  -620.973022

Fermi level: -7.22598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.38666    0.18510
  0   298     -7.32987    0.16414
  0   299     -7.11530    0.05521
  0   300     -6.07691    0.00000

  1   297     -7.38312    0.36799
  1   298     -7.37848    0.36501
  1   299     -7.17630    0.16813
  1   300     -5.84910    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00026    1.97259
  1 Ti   -0.00000    0.00072   -3.00976
  2 Ti    0.00000   -0.00085    3.25330
  3 O    -2.34266   -0.00017   -1.02157
  4 O     2.34266   -0.00017   -1.02157
  5 O     0.00000   -0.00705    0.67482
  6 O    -0.00000    0.00275   -1.95059
  7 Ti    0.00000   -0.00164    2.35866
  8 Ti   -0.00000    0.09700   -0.25655
  9 O    -0.65278    0.00942   -0.08653
 10 O     0.65278    0.00942   -0.08653
 11 O    -0.00000    0.01722   -1.23306
 12 O    -0.00000    0.00417    0.01221
 13 Ti   -0.00000    0.02220   -0.00115
 14 Ti    0.00000   -0.05015    0.00413
 15 O     0.02432    0.00847   -0.00909
 16 O    -0.02432    0.00847   -0.00909
 17 O     0.00000   -0.00024   -0.02080
 18 O    -0.00000    0.02170    0.02669
 19 Ti    0.00000   -0.01908   -0.05130
 20 Ti   -0.00000    0.16076   -0.23674
 21 O    -0.06701    0.04119    0.14532
 22 O     0.06701    0.04119    0.14532
 23 O     0.00000   -0.02082    0.07188
 24 O    -0.00000    0.00095    1.97008
 25 Ti   -0.00000    0.00100   -2.99324
 26 Ti    0.00000   -0.00004    3.25193
 27 O    -2.34230    0.00041   -1.02129
 28 O     2.34230    0.00041   -1.02129
 29 O    -0.00000    0.00572    0.65368
 30 O    -0.00000    0.00280   -1.94891
 31 Ti   -0.00000    0.01104    2.37448
 32 Ti    0.00000   -0.03521   -0.24643
 33 O    -0.68804    0.00377   -0.06416
 34 O     0.68804    0.00377   -0.06416
 35 O    -0.00000    0.02474   -1.22716
 36 O     0.00000   -0.01555    0.02140
 37 Ti    0.00000   -0.01385    0.00524
 38 Ti   -0.00000    0.01054    0.00025
 39 O    -0.00161    0.00172   -0.00590
 40 O     0.00161    0.00172   -0.00590
 41 O     0.00000   -0.00641    0.03500
 42 O     0.00000    0.00067    0.02796
 43 Ti    0.00000   -0.01008   -0.14667
 44 Ti   -0.00000    0.33719    0.61804
 45 O     0.13004    0.30487   -0.28636
 46 O    -0.13004    0.30487   -0.28636
 47 O    -0.00000    0.00811    0.04344
 48 O    -0.00000    0.00085    1.97317
 49 Ti    0.00000   -0.00331   -2.99627
 50 Ti   -0.00000    0.00148    3.25249
 51 O    -2.34229   -0.00013   -1.02117
 52 O     2.34229   -0.00013   -1.02117
 53 O    -0.00000    0.01513    0.67869
 54 O    -0.00000    0.00030   -1.94966
 55 Ti    0.00000   -0.00459    2.37579
 56 Ti    0.00000   -0.05833   -0.32039
 57 O    -0.69083    0.02725   -0.05593
 58 O     0.69083    0.02725   -0.05593
 59 O    -0.00000    0.04066   -1.25085
 60 O    -0.00000    0.02171    0.00691
 61 Ti    0.00000   -0.00158   -0.02202
 62 Ti   -0.00000    0.02672   -0.05177
 63 O     0.01858    0.01626   -0.00104
 64 O    -0.01858    0.01626   -0.00104
 65 O     0.00000   -0.01319    0.10265
 66 O     0.00000   -0.02889    0.04114
 67 Ti   -0.00000    0.04995   -0.03784
 68 Ti   -0.00000    0.05604   -0.11962
 69 O    -0.11032   -0.19482    0.01177
 70 O     0.11032   -0.19482    0.01177
 71 O     0.00000    0.00130   -0.03154
 72 O     0.00000   -0.09396    0.72289
 73 N     0.00000   -0.45362    0.18889
 74 O    -0.00000    0.27789   -1.00963
 75 N     0.00000   -0.67493    0.00078

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.255848   25.808111    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.785732   24.750342    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.668438   23.685814    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.272167   23.724389    ( 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  11:10:22  -2.71   +inf  -621.001202    4      1      
iter:   2  11:12:14  -3.08  -2.89  -621.105090    4      1      
iter:   3  11:14:05  -3.67  -2.76  -620.988479    4      1      
iter:   4  11:15:57  -4.10  -3.35  -620.987744    3      1      
iter:   5  11:17:48  -4.37  -3.37  -620.986319    3      1      
iter:   6  11:19:38  -3.94  -3.40  -620.970802    4      1      
iter:   7  11:21:28  -4.56  -3.54  -620.977180    3      1      
iter:   8  11:23:18  -4.50  -3.87  -620.975197    3      1      
iter:   9  11:25:07  -4.48  -4.16  -620.974888    3      1      
iter:  10  11:26:56  -4.84  -4.21  -620.974914    2      1      
iter:  11  11:28:45  -5.09  -4.33  -620.975474    3      1      
iter:  12  11:30:35  -5.26  -4.39  -620.975279    2      1      
iter:  13  11:32:25  -5.53  -4.60  -620.974999    2      1      
iter:  14  11:34:16  -5.80  -4.72  -620.975226    2      1      
iter:  15  11:36:07  -6.13  -4.77  -620.975097    2      1      
iter:  16  11:37:58  -6.27  -4.86  -620.975098    2      1      
iter:  17  11:39:48  -6.49  -4.94  -620.975052    2      1      
iter:  18  11:41:38  -6.54  -5.07  -620.975118    2      1      
iter:  19  11:43:28  -6.70  -5.22  -620.975124    2      1      
iter:  20  11:45:17  -6.69  -5.23  -620.975139    2      1      
iter:  21  11:47:07  -6.65  -5.23  -620.975135    2      1      
iter:  22  11:48:56  -7.21  -5.12  -620.975110    2      1      
iter:  23  11:50:45  -7.30  -5.35  -620.975141    2      1      
iter:  24  11:52:34  -7.19  -5.54  -620.975111    2      1      
iter:  25  11:54:17  -7.59  -5.58  -620.975142    2      1      

Converged after 25 iterations.

Dipole moment: (-53.261608, -47.221742, -0.516444) |e|*Ang

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

Kinetic:       +674.829068
Potential:     -832.167636
External:        +0.000000
XC:            -495.550710
Entropy (-ST):   -0.518945
Local:          +32.173608
--------------------------
Free energy:   -621.234614
Extrapolated:  -620.975142

Fermi level: -7.22945

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.39036    0.18518
  0   298     -7.33416    0.16449
  0   299     -7.11933    0.05545
  0   300     -6.08029    0.00000

  1   297     -7.38687    0.36817
  1   298     -7.38220    0.36517
  1   299     -7.18031    0.16869
  1   300     -5.85249    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00026    1.97233
  1 Ti   -0.00000    0.00074   -3.01041
  2 Ti    0.00000   -0.00085    3.25296
  3 O    -2.34238   -0.00017   -1.02171
  4 O     2.34238   -0.00017   -1.02171
  5 O     0.00000   -0.00704    0.67467
  6 O    -0.00000    0.00276   -1.95058
  7 Ti    0.00000   -0.00157    2.35828
  8 Ti   -0.00000    0.09696   -0.25755
  9 O    -0.65294    0.00944   -0.08665
 10 O     0.65294    0.00944   -0.08665
 11 O    -0.00000    0.01721   -1.23329
 12 O    -0.00000    0.00398    0.01293
 13 Ti   -0.00000    0.02251   -0.00338
 14 Ti    0.00000   -0.04997    0.00355
 15 O     0.02452    0.00802   -0.00898
 16 O    -0.02452    0.00802   -0.00898
 17 O     0.00000   -0.00013   -0.01694
 18 O    -0.00000    0.02212    0.02772
 19 Ti    0.00000   -0.01739   -0.04881
 20 Ti   -0.00000    0.15063   -0.24381
 21 O    -0.06948    0.04189    0.14538
 22 O     0.06948    0.04189    0.14538
 23 O     0.00000   -0.01933    0.07085
 24 O    -0.00000    0.00096    1.96982
 25 Ti   -0.00000    0.00098   -2.99389
 26 Ti    0.00000   -0.00005    3.25157
 27 O    -2.34202    0.00041   -1.02143
 28 O     2.34202    0.00041   -1.02143
 29 O    -0.00000    0.00572    0.65357
 30 O    -0.00000    0.00280   -1.94889
 31 Ti   -0.00000    0.01095    2.37407
 32 Ti    0.00000   -0.03526   -0.24763
 33 O    -0.68818    0.00377   -0.06429
 34 O     0.68818    0.00377   -0.06429
 35 O    -0.00000    0.02475   -1.22739
 36 O     0.00000   -0.01548    0.02247
 37 Ti    0.00000   -0.01436    0.00270
 38 Ti   -0.00000    0.01022   -0.00152
 39 O    -0.00128    0.00191   -0.00584
 40 O     0.00128    0.00191   -0.00584
 41 O     0.00000   -0.00577    0.03862
 42 O    -0.00000    0.00141    0.03022
 43 Ti    0.00000   -0.01419   -0.14604
 44 Ti   -0.00000    0.37701    0.71650
 45 O     0.12485    0.31280   -0.27764
 46 O    -0.12485    0.31280   -0.27764
 47 O    -0.00000    0.00773    0.04456
 48 O    -0.00000    0.00085    1.97291
 49 Ti    0.00000   -0.00330   -2.99695
 50 Ti   -0.00000    0.00149    3.25213
 51 O    -2.34202   -0.00014   -1.02132
 52 O     2.34202   -0.00014   -1.02132
 53 O    -0.00000    0.01512    0.67855
 54 O    -0.00000    0.00029   -1.94964
 55 Ti    0.00000   -0.00457    2.37535
 56 Ti    0.00000   -0.05825   -0.32148
 57 O    -0.69098    0.02723   -0.05608
 58 O     0.69098    0.02723   -0.05608
 59 O    -0.00000    0.04067   -1.25114
 60 O    -0.00000    0.02179    0.00775
 61 Ti    0.00000   -0.00155   -0.02520
 62 Ti   -0.00000    0.02693   -0.05457
 63 O     0.01876    0.01651   -0.00087
 64 O    -0.01876    0.01651   -0.00087
 65 O     0.00000   -0.01377    0.10592
 66 O     0.00000   -0.03017    0.04384
 67 Ti   -0.00000    0.05247   -0.03597
 68 Ti   -0.00000    0.06512   -0.11860
 69 O    -0.11290   -0.20479    0.00433
 70 O     0.11290   -0.20479    0.00433
 71 O     0.00000   -0.00093   -0.03311
 72 O     0.00000   -0.04109    0.52631
 73 N     0.00000   -0.37786    0.23674
 74 O    -0.00000    0.23085   -1.11889
 75 N     0.00000   -0.72852    0.17152

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.270859   25.819748    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.792246   24.756810    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.684061   23.680998    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.277985   23.728081    ( 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  12:00:38  -2.76   +inf  -620.984985    4      1      
iter:   2  12:02:30  -3.41  -3.35  -621.011689    2      1      
iter:   3  12:04:21  -3.90  -3.14  -620.988613    3      1      
iter:   4  12:06:13  -4.14  -3.73  -620.986188    3      1      
iter:   5  12:08:03  -4.28  -3.89  -620.989770    3      1      
iter:   6  12:09:53  -4.32  -3.70  -620.986884    3      1      
iter:   7  12:11:42  -4.49  -3.95  -620.985798    3      1      
iter:   8  12:13:32  -4.64  -4.20  -620.985727    3      1      
iter:   9  12:15:21  -4.99  -4.30  -620.985827    3      1      
iter:  10  12:17:10  -5.14  -4.40  -620.985845    3      1      
iter:  11  12:19:00  -5.34  -4.47  -620.985361    3      1      
iter:  12  12:20:50  -5.65  -4.56  -620.985761    2      1      
iter:  13  12:22:40  -5.84  -4.67  -620.985699    2      1      
iter:  14  12:24:30  -6.02  -4.83  -620.985784    2      1      
iter:  15  12:26:21  -6.17  -4.86  -620.985611    2      1      
iter:  16  12:28:12  -6.27  -4.94  -620.985588    2      1      
iter:  17  12:30:02  -6.52  -5.05  -620.985636    2      1      
iter:  18  12:31:52  -6.91  -5.31  -620.985649    2      1      
iter:  19  12:33:35  -7.28  -5.36  -620.985653    2      1      
iter:  20  12:35:17  -7.19  -5.41  -620.985693    2      1      
iter:  21  12:37:00  -7.68  -5.55  -620.985615    2      1      

Converged after 21 iterations.

Dipole moment: (-53.261461, -47.209200, -0.518905) |e|*Ang

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

Kinetic:       +674.617305
Potential:     -832.013023
External:        +0.000000
XC:            -495.501589
Entropy (-ST):   -0.518991
Local:          +32.171188
--------------------------
Free energy:   -621.245110
Extrapolated:  -620.985615

Fermi level: -7.23190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.39557    0.18602
  0   298     -7.33522    0.16390
  0   299     -7.12131    0.05525
  0   300     -6.08260    0.00000

  1   297     -7.39208    0.36990
  1   298     -7.38384    0.36464
  1   299     -7.18215    0.16806
  1   300     -5.85479    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00027    1.97181
  1 Ti   -0.00000    0.00075   -3.01059
  2 Ti    0.00000   -0.00086    3.25280
  3 O    -2.34228   -0.00017   -1.02184
  4 O     2.34228   -0.00017   -1.02184
  5 O     0.00000   -0.00704    0.67450
  6 O    -0.00000    0.00276   -1.95061
  7 Ti    0.00000   -0.00166    2.35822
  8 Ti   -0.00000    0.09697   -0.25768
  9 O    -0.65294    0.00943   -0.08665
 10 O     0.65294    0.00943   -0.08665
 11 O    -0.00000    0.01719   -1.23330
 12 O    -0.00000    0.00394    0.01275
 13 Ti   -0.00000    0.02243   -0.00349
 14 Ti    0.00000   -0.04975    0.00409
 15 O     0.02436    0.00755   -0.00905
 16 O    -0.02436    0.00755   -0.00905
 17 O     0.00000   -0.00042   -0.01711
 18 O    -0.00000    0.02183    0.02618
 19 Ti    0.00000   -0.01476   -0.04760
 20 Ti   -0.00000    0.15251   -0.24589
 21 O    -0.06823    0.04236    0.14499
 22 O     0.06823    0.04236    0.14499
 23 O     0.00000   -0.02024    0.07001
 24 O    -0.00000    0.00096    1.96929
 25 Ti   -0.00000    0.00097   -2.99407
 26 Ti    0.00000   -0.00005    3.25142
 27 O    -2.34192    0.00041   -1.02156
 28 O     2.34192    0.00041   -1.02156
 29 O    -0.00000    0.00573    0.65336
 30 O    -0.00000    0.00279   -1.94893
 31 Ti   -0.00000    0.01099    2.37400
 32 Ti    0.00000   -0.03521   -0.24767
 33 O    -0.68816    0.00376   -0.06428
 34 O     0.68816    0.00376   -0.06428
 35 O    -0.00000    0.02477   -1.22727
 36 O     0.00000   -0.01543    0.02210
 37 Ti    0.00000   -0.01382    0.00326
 38 Ti   -0.00000    0.00989   -0.00277
 39 O    -0.00148    0.00226   -0.00592
 40 O     0.00148    0.00226   -0.00592
 41 O     0.00000   -0.00532    0.03669
 42 O    -0.00000    0.00193    0.02967
 43 Ti    0.00000   -0.01606   -0.14528
 44 Ti   -0.00000    0.40194    0.66507
 45 O     0.13012    0.30163   -0.27344
 46 O    -0.13012    0.30163   -0.27344
 47 O    -0.00000    0.00798    0.04488
 48 O    -0.00000    0.00086    1.97241
 49 Ti    0.00000   -0.00330   -2.99712
 50 Ti   -0.00000    0.00149    3.25198
 51 O    -2.34191   -0.00014   -1.02145
 52 O     2.34191   -0.00014   -1.02145
 53 O    -0.00000    0.01513    0.67838
 54 O    -0.00000    0.00029   -1.94968
 55 Ti    0.00000   -0.00453    2.37533
 56 Ti    0.00000   -0.05830   -0.32164
 57 O    -0.69099    0.02725   -0.05606
 58 O     0.69099    0.02725   -0.05606
 59 O    -0.00000    0.04067   -1.25105
 60 O    -0.00000    0.02181    0.00762
 61 Ti    0.00000   -0.00208   -0.02515
 62 Ti   -0.00000    0.02705   -0.05634
 63 O     0.01838    0.01665   -0.00089
 64 O    -0.01838    0.01665   -0.00089
 65 O     0.00000   -0.01377    0.10395
 66 O     0.00000   -0.03043    0.04335
 67 Ti   -0.00000    0.05116   -0.03452
 68 Ti   -0.00000    0.06099   -0.11272
 69 O    -0.10202   -0.19531   -0.00986
 70 O     0.10202   -0.19531   -0.00986
 71 O     0.00000   -0.00115   -0.03285
 72 O    -0.00000    0.02379    0.48786
 73 N     0.00000   -0.25902    0.12090
 74 O    -0.00000    0.23970   -1.02849
 75 N     0.00000   -0.86243    0.38026

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.285388   25.830298    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.799995   24.763270    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.699699   23.676558    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.283004   23.731957    ( 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  12:52:25  -2.79   +inf  -620.993688    4      1      
iter:   2  12:54:18  -3.56  -3.76  -620.994221    3      1      
iter:   3  12:56:11  -3.97  -3.85  -620.993395    3      1      
iter:   4  12:58:05  -4.22  -3.92  -620.994610    3      1      
iter:   5  12:59:58  -4.24  -3.88  -620.991955    3      1      
iter:   6  13:01:51  -4.40  -4.00  -620.992599    3      1      
iter:   7  13:03:44  -4.47  -4.16  -620.993303    3      1      
iter:   8  13:05:37  -4.90  -4.28  -620.992964    3      1      
iter:   9  13:07:30  -5.05  -4.45  -620.993211    3      1      
iter:  10  13:09:24  -5.37  -4.51  -620.992877    2      1      
iter:  11  13:11:17  -5.52  -4.55  -620.993094    2      1      
iter:  12  13:13:10  -5.68  -4.78  -620.993156    2      1      
iter:  13  13:15:03  -6.05  -4.83  -620.992969    2      1      
iter:  14  13:16:54  -6.27  -4.95  -620.993053    2      1      
iter:  15  13:18:46  -6.43  -5.04  -620.993012    2      1      
iter:  16  13:20:37  -6.74  -5.03  -620.993085    2      1      
iter:  17  13:22:28  -6.97  -5.30  -620.993081    2      1      
iter:  18  13:24:18  -7.09  -5.40  -620.993053    2      1      
iter:  19  13:26:08  -7.12  -5.53  -620.993093    2      1      
iter:  20  13:27:50  -7.56  -5.55  -620.993061    2      1      

Converged after 20 iterations.

Dipole moment: (-53.261337, -47.197184, -0.521562) |e|*Ang

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

Kinetic:       +674.527697
Potential:     -831.951475
External:        +0.000000
XC:            -495.480087
Entropy (-ST):   -0.518844
Local:          +32.170226
--------------------------
Free energy:   -621.252483
Extrapolated:  -620.993061

Fermi level: -7.23425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.40039    0.18676
  0   298     -7.33633    0.16336
  0   299     -7.12324    0.05508
  0   300     -6.08502    0.00000

  1   297     -7.39688    0.37141
  1   298     -7.38538    0.36411
  1   299     -7.18393    0.16746
  1   300     -5.85722    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00027    1.97209
  1 Ti   -0.00000    0.00076   -3.01064
  2 Ti    0.00000   -0.00086    3.25277
  3 O    -2.34229   -0.00017   -1.02176
  4 O     2.34229   -0.00017   -1.02176
  5 O     0.00000   -0.00704    0.67447
  6 O    -0.00000    0.00276   -1.95061
  7 Ti    0.00000   -0.00178    2.35821
  8 Ti   -0.00000    0.09697   -0.25776
  9 O    -0.65300    0.00942   -0.08666
 10 O     0.65300    0.00942   -0.08666
 11 O    -0.00000    0.01717   -1.23336
 12 O    -0.00000    0.00390    0.01277
 13 Ti   -0.00000    0.02243   -0.00324
 14 Ti    0.00000   -0.04962    0.00526
 15 O     0.02428    0.00710   -0.00878
 16 O    -0.02428    0.00710   -0.00878
 17 O     0.00000   -0.00075   -0.01682
 18 O    -0.00000    0.02157    0.02493
 19 Ti    0.00000   -0.01270   -0.04708
 20 Ti   -0.00000    0.15408   -0.24924
 21 O    -0.06727    0.04292    0.14471
 22 O     0.06727    0.04292    0.14471
 23 O     0.00000   -0.02092    0.06896
 24 O    -0.00000    0.00096    1.96959
 25 Ti   -0.00000    0.00096   -2.99412
 26 Ti    0.00000   -0.00004    3.25140
 27 O    -2.34194    0.00041   -1.02148
 28 O     2.34194    0.00041   -1.02148
 29 O    -0.00000    0.00573    0.65333
 30 O    -0.00000    0.00278   -1.94892
 31 Ti   -0.00000    0.01109    2.37396
 32 Ti    0.00000   -0.03517   -0.24772
 33 O    -0.68821    0.00376   -0.06430
 34 O     0.68821    0.00376   -0.06430
 35 O    -0.00000    0.02480   -1.22722
 36 O     0.00000   -0.01536    0.02194
 37 Ti    0.00000   -0.01350    0.00414
 38 Ti   -0.00000    0.00957   -0.00350
 39 O    -0.00162    0.00258   -0.00568
 40 O     0.00162    0.00258   -0.00568
 41 O     0.00000   -0.00474    0.03572
 42 O    -0.00000    0.00258    0.02959
 43 Ti    0.00000   -0.01789   -0.14552
 44 Ti   -0.00000    0.42688    0.62141
 45 O     0.13425    0.29186   -0.26866
 46 O    -0.13425    0.29186   -0.26866
 47 O    -0.00000    0.00825    0.04516
 48 O    -0.00000    0.00086    1.97270
 49 Ti    0.00000   -0.00330   -2.99716
 50 Ti   -0.00000    0.00148    3.25197
 51 O    -2.34193   -0.00014   -1.02136
 52 O     2.34193   -0.00014   -1.02136
 53 O    -0.00000    0.01512    0.67836
 54 O    -0.00000    0.00030   -1.94968
 55 Ti    0.00000   -0.00450    2.37533
 56 Ti    0.00000   -0.05834   -0.32175
 57 O    -0.69106    0.02726   -0.05605
 58 O     0.69106    0.02726   -0.05605
 59 O    -0.00000    0.04066   -1.25104
 60 O    -0.00000    0.02181    0.00769
 61 Ti    0.00000   -0.00254   -0.02468
 62 Ti   -0.00000    0.02725   -0.05753
 63 O     0.01809    0.01681   -0.00059
 64 O    -0.01809    0.01681   -0.00059
 65 O     0.00000   -0.01390    0.10261
 66 O     0.00000   -0.03078    0.04345
 67 Ti   -0.00000    0.05042   -0.03367
 68 Ti   -0.00000    0.05739   -0.10752
 69 O    -0.09193   -0.18725   -0.02354
 70 O     0.09193   -0.18725   -0.02354
 71 O     0.00000   -0.00160   -0.03298
 72 O     0.00000   -0.02681    0.40747
 73 N     0.00000   -0.22651    0.04193
 74 O    -0.00000    0.11135   -0.99022
 75 N     0.00000   -0.91377    0.50428

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.298463   25.840776    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.807201   24.769979    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.712912   23.671033    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.287428   23.736640    ( 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  13:43:58  -2.84   +inf  -621.004658    4      1      
iter:   2  13:45:50  -3.61  -3.69  -620.999321    3      1      
iter:   3  13:47:42  -3.99  -3.55  -621.004223    2      1      
iter:   4  13:49:34  -4.29  -3.82  -621.002571    3      1      
iter:   5  13:51:24  -4.19  -4.01  -621.001845    3      1      
iter:   6  13:53:15  -4.35  -4.16  -621.001847    3      1      
iter:   7  13:55:05  -4.38  -4.25  -621.002188    3      1      
iter:   8  13:56:55  -4.93  -4.31  -621.001933    3      1      
iter:   9  13:58:44  -5.17  -4.46  -621.002174    3      1      
iter:  10  14:00:33  -5.45  -4.49  -621.001985    3      1      
iter:  11  14:02:22  -5.71  -4.57  -621.002312    2      1      
iter:  12  14:04:11  -5.55  -4.59  -621.001878    2      1      
iter:  13  14:06:01  -6.08  -4.85  -621.001885    2      1      
iter:  14  14:07:50  -6.21  -4.93  -621.001898    2      1      
iter:  15  14:09:40  -6.53  -4.99  -621.002018    2      1      
iter:  16  14:11:30  -6.72  -5.13  -621.001976    2      1      
iter:  17  14:13:20  -6.76  -5.16  -621.002042    2      1      
iter:  18  14:15:11  -7.07  -5.21  -621.002001    2      1      
iter:  19  14:17:01  -7.17  -5.41  -621.001965    2      1      
iter:  20  14:18:43  -7.48  -5.36  -621.002009    2      1      

Converged after 20 iterations.

Dipole moment: (-53.261176, -47.186051, -0.524998) |e|*Ang

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

Kinetic:       +674.581354
Potential:     -832.004946
External:        +0.000000
XC:            -495.488072
Entropy (-ST):   -0.518650
Local:          +32.168980
--------------------------
Free energy:   -621.261334
Extrapolated:  -621.002009

Fermi level: -7.23733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.40626    0.18758
  0   298     -7.33784    0.16268
  0   299     -7.12574    0.05484
  0   300     -6.08814    0.00000

  1   297     -7.40271    0.37307
  1   298     -7.38754    0.36351
  1   299     -7.18626    0.16669
  1   300     -5.86034    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00026    1.97246
  1 Ti   -0.00000    0.00076   -3.01040
  2 Ti    0.00000   -0.00086    3.25282
  3 O    -2.34230   -0.00017   -1.02161
  4 O     2.34230   -0.00017   -1.02161
  5 O     0.00000   -0.00704    0.67452
  6 O    -0.00000    0.00276   -1.95063
  7 Ti    0.00000   -0.00177    2.35836
  8 Ti   -0.00000    0.09699   -0.25752
  9 O    -0.65300    0.00942   -0.08663
 10 O     0.65300    0.00942   -0.08663
 11 O    -0.00000    0.01715   -1.23330
 12 O    -0.00000    0.00390    0.01263
 13 Ti   -0.00000    0.02246   -0.00283
 14 Ti    0.00000   -0.04947    0.00624
 15 O     0.02414    0.00675   -0.00872
 16 O    -0.02414    0.00675   -0.00872
 17 O     0.00000   -0.00104   -0.01731
 18 O    -0.00000    0.02120    0.02336
 19 Ti    0.00000   -0.01025   -0.04595
 20 Ti   -0.00000    0.15766   -0.25101
 21 O    -0.06593    0.04372    0.14501
 22 O     0.06593    0.04372    0.14501
 23 O     0.00000   -0.02197    0.06868
 24 O    -0.00000    0.00096    1.96997
 25 Ti   -0.00000    0.00096   -2.99387
 26 Ti    0.00000   -0.00004    3.25145
 27 O    -2.34194    0.00042   -1.02132
 28 O     2.34194    0.00042   -1.02132
 29 O    -0.00000    0.00574    0.65337
 30 O    -0.00000    0.00279   -1.94893
 31 Ti   -0.00000    0.01105    2.37409
 32 Ti    0.00000   -0.03520   -0.24745
 33 O    -0.68820    0.00375   -0.06427
 34 O     0.68820    0.00375   -0.06427
 35 O    -0.00000    0.02481   -1.22715
 36 O     0.00000   -0.01536    0.02150
 37 Ti    0.00000   -0.01309    0.00527
 38 Ti   -0.00000    0.00909   -0.00428
 39 O    -0.00184    0.00284   -0.00561
 40 O     0.00184    0.00284   -0.00561
 41 O     0.00000   -0.00432    0.03367
 42 O    -0.00000    0.00303    0.02895
 43 Ti    0.00000   -0.01945   -0.14480
 44 Ti   -0.00000    0.44280    0.55213
 45 O     0.13929    0.27860   -0.26375
 46 O    -0.13929    0.27860   -0.26375
 47 O    -0.00000    0.00832    0.04569
 48 O    -0.00000    0.00085    1.97306
 49 Ti    0.00000   -0.00330   -2.99692
 50 Ti   -0.00000    0.00149    3.25202
 51 O    -2.34193   -0.00014   -1.02121
 52 O     2.34193   -0.00014   -1.02121
 53 O    -0.00000    0.01512    0.67842
 54 O    -0.00000    0.00029   -1.94971
 55 Ti    0.00000   -0.00448    2.37541
 56 Ti    0.00000   -0.05833   -0.32160
 57 O    -0.69107    0.02727   -0.05604
 58 O     0.69107    0.02727   -0.05604
 59 O    -0.00000    0.04067   -1.25101
 60 O    -0.00000    0.02188    0.00752
 61 Ti    0.00000   -0.00308   -0.02392
 62 Ti   -0.00000    0.02759   -0.05866
 63 O     0.01771    0.01693   -0.00047
 64 O    -0.01771    0.01693   -0.00047
 65 O     0.00000   -0.01376    0.10036
 66 O     0.00000   -0.03082    0.04288
 67 Ti   -0.00000    0.04902   -0.03254
 68 Ti   -0.00000    0.05216   -0.10143
 69 O    -0.08008   -0.17608   -0.03707
 70 O     0.08008   -0.17608   -0.03707
 71 O     0.00000   -0.00132   -0.03242
 72 O    -0.00000    0.06731    0.32977
 73 N     0.00000   -0.19582    0.05671
 74 O    -0.00000    0.17040   -0.88630
 75 N     0.00000   -0.94462    0.56309

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.311386   25.852244    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.814159   24.776691    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.725352   23.664611    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.292146   23.742010    ( 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  14:37:20  -2.81   +inf  -621.013253    4      1      
iter:   2  14:39:13  -3.55  -3.72  -621.009716    3      1      
iter:   3  14:41:06  -3.91  -3.64  -621.014007    3      1      
iter:   4  14:42:57  -4.22  -3.77  -621.012372    3      1      
iter:   5  14:44:49  -4.06  -3.92  -621.011239    4      1      
iter:   6  14:46:40  -4.10  -4.10  -621.010863    3      1      
iter:   7  14:48:31  -4.10  -4.21  -621.011247    3      1      
iter:   8  14:50:22  -4.89  -4.26  -621.011036    3      1      
iter:   9  14:52:12  -5.12  -4.39  -621.011175    3      1      
iter:  10  14:54:02  -5.33  -4.44  -621.011086    2      1      
iter:  11  14:55:51  -5.49  -4.60  -621.011320    3      1      
iter:  12  14:57:40  -5.44  -4.62  -621.011150    3      1      
iter:  13  14:59:29  -6.00  -4.85  -621.011054    3      1      
iter:  14  15:01:19  -6.06  -4.90  -621.011080    2      1      
iter:  15  15:03:09  -6.48  -4.94  -621.010902    2      1      
iter:  16  15:04:59  -6.68  -4.99  -621.011042    2      1      
iter:  17  15:06:50  -6.66  -5.13  -621.011059    2      1      
iter:  18  15:08:33  -6.47  -5.18  -621.011130    2      1      
iter:  19  15:10:16  -7.12  -5.23  -621.011056    2      1      
iter:  20  15:11:59  -7.58  -5.66  -621.011053    2      1      

Converged after 20 iterations.

Dipole moment: (-53.260980, -47.174356, -0.530807) |e|*Ang

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

Kinetic:       +674.666667
Potential:     -832.086793
External:        +0.000000
XC:            -495.499288
Entropy (-ST):   -0.518519
Local:          +32.167620
--------------------------
Free energy:   -621.270312
Extrapolated:  -621.011053

Fermi level: -7.24281

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.41501    0.18853
  0   298     -7.34151    0.16188
  0   299     -7.13057    0.05457
  0   300     -6.09348    0.00000

  1   297     -7.41141    0.37497
  1   298     -7.39203    0.36284
  1   299     -7.19092    0.16582
  1   300     -5.86568    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00027    1.97238
  1 Ti   -0.00000    0.00076   -3.01039
  2 Ti    0.00000   -0.00086    3.25256
  3 O    -2.34223   -0.00017   -1.02170
  4 O     2.34223   -0.00017   -1.02170
  5 O     0.00000   -0.00705    0.67438
  6 O    -0.00000    0.00277   -1.95062
  7 Ti    0.00000   -0.00185    2.35825
  8 Ti   -0.00000    0.09702   -0.25751
  9 O    -0.65299    0.00941   -0.08668
 10 O     0.65299    0.00941   -0.08668
 11 O    -0.00000    0.01713   -1.23327
 12 O    -0.00000    0.00390    0.01234
 13 Ti   -0.00000    0.02220   -0.00240
 14 Ti    0.00000   -0.04933    0.00712
 15 O     0.02392    0.00634   -0.00874
 16 O    -0.02392    0.00634   -0.00874
 17 O     0.00000   -0.00134   -0.01806
 18 O    -0.00000    0.02077    0.02136
 19 Ti    0.00000   -0.00789   -0.04380
 20 Ti   -0.00000    0.16210   -0.25286
 21 O    -0.06424    0.04456    0.14561
 22 O     0.06424    0.04456    0.14561
 23 O     0.00000   -0.02329    0.06892
 24 O    -0.00000    0.00096    1.96989
 25 Ti   -0.00000    0.00096   -2.99383
 26 Ti    0.00000   -0.00004    3.25120
 27 O    -2.34187    0.00042   -1.02141
 28 O     2.34187    0.00042   -1.02141
 29 O    -0.00000    0.00574    0.65318
 30 O    -0.00000    0.00279   -1.94892
 31 Ti   -0.00000    0.01113    2.37397
 32 Ti    0.00000   -0.03516   -0.24729
 33 O    -0.68817    0.00375   -0.06431
 34 O     0.68817    0.00375   -0.06431
 35 O    -0.00000    0.02484   -1.22701
 36 O     0.00000   -0.01531    0.02091
 37 Ti    0.00000   -0.01225    0.00647
 38 Ti   -0.00000    0.00883   -0.00522
 39 O    -0.00214    0.00318   -0.00563
 40 O     0.00214    0.00318   -0.00563
 41 O     0.00000   -0.00390    0.03084
 42 O    -0.00000    0.00347    0.02773
 43 Ti    0.00000   -0.02104   -0.14321
 44 Ti   -0.00000    0.45472    0.46142
 45 O     0.14528    0.26282   -0.25862
 46 O    -0.14528    0.26282   -0.25862
 47 O    -0.00000    0.00850    0.04628
 48 O    -0.00000    0.00085    1.97299
 49 Ti    0.00000   -0.00330   -2.99688
 50 Ti   -0.00000    0.00148    3.25177
 51 O    -2.34186   -0.00014   -1.02129
 52 O     2.34186   -0.00014   -1.02129
 53 O    -0.00000    0.01512    0.67828
 54 O    -0.00000    0.00028   -1.94970
 55 Ti    0.00000   -0.00447    2.37535
 56 Ti    0.00000   -0.05840   -0.32159
 57 O    -0.69106    0.02728   -0.05604
 58 O     0.69106    0.02728   -0.05604
 59 O    -0.00000    0.04065   -1.25092
 60 O    -0.00000    0.02190    0.00727
 61 Ti    0.00000   -0.00372   -0.02300
 62 Ti   -0.00000    0.02770   -0.05982
 63 O     0.01727    0.01702   -0.00050
 64 O    -0.01727    0.01702   -0.00050
 65 O     0.00000   -0.01362    0.09742
 66 O     0.00000   -0.03077    0.04184
 67 Ti   -0.00000    0.04765   -0.03066
 68 Ti   -0.00000    0.04557   -0.09425
 69 O    -0.06662   -0.16250   -0.05132
 70 O     0.06662   -0.16250   -0.05132
 71 O     0.00000   -0.00087   -0.03138
 72 O    -0.00000    0.11389    0.16432
 73 N     0.00000   -0.20595    0.15108
 74 O    -0.00000    0.08555   -0.77227
 75 N     0.00000   -0.95225    0.61176

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.323693   25.864576    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.820345   24.785734    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.734122   23.655024    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.296290   23.748822    ( 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  15:30:33  -2.76   +inf  -621.041374    4      1      
iter:   2  15:32:25  -3.41  -3.19  -621.032572    2      1      
iter:   3  15:34:16  -3.80  -2.96  -621.030955    3      1      
iter:   4  15:36:06  -4.20  -3.50  -621.025215    3      1      
iter:   5  15:37:55  -4.34  -3.79  -621.022229    3      1      
iter:   6  15:39:44  -4.10  -3.89  -621.024368    3      1      
iter:   7  15:41:33  -3.85  -3.88  -621.022038    3      1      
iter:   8  15:43:23  -4.74  -4.06  -621.022780    3      1      
iter:   9  15:45:13  -5.02  -4.23  -621.022565    3      1      
iter:  10  15:47:04  -5.10  -4.32  -621.023315    3      1      
iter:  11  15:48:54  -5.24  -4.30  -621.022806    3      1      
iter:  12  15:50:44  -5.47  -4.59  -621.022696    2      1      
iter:  13  15:52:34  -5.65  -4.67  -621.023010    3      1      
iter:  14  15:54:22  -6.12  -4.72  -621.022821    2      1      
iter:  15  15:56:11  -6.39  -4.87  -621.022888    2      1      
iter:  16  15:58:00  -6.58  -4.89  -621.022663    2      1      
iter:  17  15:59:49  -6.70  -4.97  -621.022789    2      1      
iter:  18  16:01:38  -7.17  -5.21  -621.022812    2      1      
iter:  19  16:03:20  -7.07  -5.30  -621.022804    2      1      
iter:  20  16:05:03  -7.43  -5.45  -621.022795    2      1      

Converged after 20 iterations.

Dipole moment: (-53.260656, -47.164068, -0.533540) |e|*Ang

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

Kinetic:       +675.033765
Potential:     -832.392595
External:        +0.000000
XC:            -495.569429
Entropy (-ST):   -0.518140
Local:          +32.164535
--------------------------
Free energy:   -621.281865
Extrapolated:  -621.022795

Fermi level: -7.24532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.42169    0.18970
  0   298     -7.34135    0.16071
  0   299     -7.13190    0.05409
  0   300     -6.09596    0.00000

  1   297     -7.41801    0.37734
  1   298     -7.39309    0.36187
  1   299     -7.19205    0.16440
  1   300     -5.86816    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00027    1.97241
  1 Ti   -0.00000    0.00077   -3.01020
  2 Ti    0.00000   -0.00086    3.25260
  3 O    -2.34217   -0.00017   -1.02168
  4 O     2.34217   -0.00017   -1.02168
  5 O     0.00000   -0.00705    0.67412
  6 O    -0.00000    0.00276   -1.95067
  7 Ti    0.00000   -0.00184    2.35823
  8 Ti   -0.00000    0.09704   -0.25702
  9 O    -0.65291    0.00943   -0.08673
 10 O     0.65291    0.00943   -0.08673
 11 O    -0.00000    0.01709   -1.23317
 12 O    -0.00000    0.00391    0.01162
 13 Ti   -0.00000    0.02184   -0.00066
 14 Ti    0.00000   -0.04935    0.00877
 15 O     0.02364    0.00612   -0.00872
 16 O    -0.02364    0.00612   -0.00872
 17 O     0.00000   -0.00183   -0.02126
 18 O    -0.00000    0.01998    0.01845
 19 Ti    0.00000   -0.00550   -0.04426
 20 Ti   -0.00000    0.17239   -0.25067
 21 O    -0.06065    0.04543    0.14575
 22 O     0.06065    0.04543    0.14575
 23 O     0.00000   -0.02558    0.06804
 24 O    -0.00000    0.00096    1.96993
 25 Ti   -0.00000    0.00096   -2.99363
 26 Ti    0.00000   -0.00004    3.25123
 27 O    -2.34181    0.00042   -1.02140
 28 O     2.34181    0.00042   -1.02140
 29 O    -0.00000    0.00573    0.65284
 30 O    -0.00000    0.00278   -1.94897
 31 Ti   -0.00000    0.01109    2.37389
 32 Ti    0.00000   -0.03518   -0.24667
 33 O    -0.68807    0.00370   -0.06439
 34 O     0.68807    0.00370   -0.06439
 35 O    -0.00000    0.02483   -1.22687
 36 O     0.00000   -0.01538    0.01950
 37 Ti    0.00000   -0.01129    0.00929
 38 Ti   -0.00000    0.00853   -0.00506
 39 O    -0.00263    0.00338   -0.00552
 40 O     0.00263    0.00338   -0.00552
 41 O     0.00000   -0.00365    0.02524
 42 O    -0.00000    0.00379    0.02559
 43 Ti    0.00000   -0.02067   -0.14252
 44 Ti   -0.00000    0.44985    0.28654
 45 O     0.15535    0.23788   -0.25472
 46 O    -0.15535    0.23788   -0.25472
 47 O    -0.00000    0.00883    0.04600
 48 O    -0.00000    0.00085    1.97302
 49 Ti    0.00000   -0.00331   -2.99668
 50 Ti   -0.00000    0.00148    3.25180
 51 O    -2.34180   -0.00014   -1.02129
 52 O     2.34180   -0.00014   -1.02129
 53 O    -0.00000    0.01513    0.67801
 54 O    -0.00000    0.00030   -1.94975
 55 Ti    0.00000   -0.00445    2.37523
 56 Ti    0.00000   -0.05840   -0.32117
 57 O    -0.69099    0.02732   -0.05614
 58 O     0.69099    0.02732   -0.05614
 59 O    -0.00000    0.04068   -1.25080
 60 O    -0.00000    0.02206    0.00648
 61 Ti    0.00000   -0.00438   -0.02009
 62 Ti   -0.00000    0.02798   -0.05954
 63 O     0.01660    0.01709   -0.00034
 64 O    -0.01660    0.01709   -0.00034
 65 O     0.00000   -0.01308    0.09180
 66 O     0.00000   -0.03014    0.03955
 67 Ti   -0.00000    0.04402   -0.03084
 68 Ti   -0.00000    0.03233   -0.08588
 69 O    -0.04690   -0.13973   -0.06736
 70 O     0.04690   -0.13973   -0.06736
 71 O     0.00000    0.00088   -0.02995
 72 O    -0.00000    0.14619    0.15731
 73 N     0.00000   -0.15011    0.06892
 74 O    -0.00000    0.07738   -0.57194
 75 N     0.00000   -1.03088    0.73716

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N O               
          O      N  Ti            
           Ti   O Ti  O           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.335618   25.878101    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.826146   24.795611    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.740769   23.644754    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.299909   23.757658    ( 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  16:22:07  -2.69   +inf  -621.068227    4      1      
iter:   2  16:23:59  -3.24  -3.04  -621.066404    3      1      
iter:   3  16:25:52  -3.63  -2.81  -621.047038    3      1      
iter:   4  16:27:45  -4.03  -3.38  -621.037746    3      1      
iter:   5  16:29:38  -4.26  -3.70  -621.035339    3      1      
iter:   6  16:31:32  -3.81  -3.89  -621.041919    3      1      
iter:   7  16:33:25  -3.49  -3.48  -621.035714    4      1      
iter:   8  16:35:18  -4.14  -3.96  -621.034421    3      1      
iter:   9  16:37:11  -4.43  -4.17  -621.034845    3      1      
iter:  10  16:39:04  -4.70  -4.14  -621.034371    2      1      
iter:  11  16:40:58  -4.71  -4.15  -621.034289    2      1      
iter:  12  16:42:51  -3.96  -4.15  -621.034919    3      1      
iter:  13  16:44:44  -4.18  -4.07  -621.035285    2      1      
iter:  14  16:46:38  -4.52  -4.07  -621.033972    3      1      
iter:  15  16:48:31  -5.47  -4.13  -621.034029    3      1      
iter:  16  16:50:24  -3.69  -4.12  -621.034225    3      1      
iter:  17  16:52:17  -4.47  -4.14  -621.034302    3      1      
iter:  18  16:54:10  -4.10  -4.33  -621.034638    3      1      
iter:  19  16:56:04  -5.07  -4.50  -621.034467    3      1      
iter:  20  16:57:56  -4.93  -4.54  -621.034579    3      1      
iter:  21  16:59:38  -4.40  -4.66  -621.034396    3      1      
iter:  22  17:01:21  -5.60  -4.66  -621.034483    3      1      
iter:  23  17:03:03  -5.33  -4.72  -621.034407    3      1      
iter:  24  17:04:46  -6.11  -4.93  -621.034484    2      1      
iter:  25  17:06:30  -5.58  -4.91  -621.034417    3      1      
iter:  26  17:08:13  -5.78  -5.00  -621.034407    3      1      
iter:  27  17:09:55  -4.93  -5.13  -621.034375    3      1      
iter:  28  17:11:36  -5.08  -4.86  -621.034391    3      1      
iter:  29  17:13:16  -6.07  -5.21  -621.034361    2      1      
iter:  30  17:14:56  -5.80  -5.25  -621.034421    3      1      
iter:  31  17:16:36  -6.16  -5.35  -621.034367    2      1      
iter:  32  17:18:16  -6.60  -5.31  -621.034393    3      1      
iter:  33  17:19:56  -6.20  -5.67  -621.034390    2      1      
iter:  34  17:21:36  -7.10  -5.74  -621.034389    2      1      
iter:  35  17:23:15  -7.22  -5.75  -621.034386    2      1      
iter:  36  17:24:56  -6.85  -5.73  -621.034398    2      1      
iter:  37  17:26:36  -7.78  -5.97  -621.034389    2      1      

Converged after 37 iterations.

Dipole moment: (-53.260328, -47.153479, -0.538551) |e|*Ang

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

Kinetic:       +675.585077
Potential:     -832.841845
External:        +0.000000
XC:            -495.678656
Entropy (-ST):   -0.517764
Local:          +32.159918
--------------------------
Free energy:   -621.293271
Extrapolated:  -621.034389

Fermi level: -7.25002

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.42678    0.18981
  0   298     -7.34301    0.15934
  0   299     -7.13530    0.05355
  0   300     -6.10056    0.00000

  1   297     -7.42734    0.37993
  1   298     -7.39621    0.36080
  1   299     -7.19523    0.16281
  1   300     -5.87275    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00027    1.97224
  1 Ti   -0.00000    0.00077   -3.01005
  2 Ti    0.00000   -0.00086    3.25244
  3 O    -2.34211   -0.00017   -1.02163
  4 O     2.34211   -0.00017   -1.02163
  5 O     0.00000   -0.00706    0.67386
  6 O    -0.00000    0.00276   -1.95069
  7 Ti    0.00000   -0.00186    2.35824
  8 Ti   -0.00000    0.09709   -0.25646
  9 O    -0.65280    0.00943   -0.08678
 10 O     0.65280    0.00943   -0.08678
 11 O    -0.00000    0.01708   -1.23312
 12 O    -0.00000    0.00399    0.01071
 13 Ti   -0.00000    0.02130    0.00119
 14 Ti    0.00000   -0.04915    0.01023
 15 O     0.02335    0.00589   -0.00890
 16 O    -0.02335    0.00589   -0.00890
 17 O     0.00000   -0.00220   -0.02487
 18 O    -0.00000    0.01916    0.01503
 19 Ti    0.00000   -0.00312   -0.04209
 20 Ti   -0.00000    0.18405   -0.24622
 21 O    -0.05757    0.04687    0.14818
 22 O     0.05757    0.04687    0.14818
 23 O     0.00000   -0.02853    0.07017
 24 O    -0.00000    0.00096    1.96975
 25 Ti   -0.00000    0.00096   -2.99346
 26 Ti    0.00000   -0.00005    3.25107
 27 O    -2.34175    0.00041   -1.02135
 28 O     2.34175    0.00041   -1.02135
 29 O    -0.00000    0.00573    0.65246
 30 O    -0.00000    0.00278   -1.94899
 31 Ti   -0.00000    0.01109    2.37391
 32 Ti    0.00000   -0.03516   -0.24583
 33 O    -0.68795    0.00366   -0.06443
 34 O     0.68795    0.00366   -0.06443
 35 O    -0.00000    0.02485   -1.22679
 36 O     0.00000   -0.01544    0.01784
 37 Ti    0.00000   -0.00983    0.01243
 38 Ti   -0.00000    0.00840   -0.00492
 39 O    -0.00315    0.00365   -0.00568
 40 O     0.00315    0.00365   -0.00568
 41 O     0.00000   -0.00340    0.01950
 42 O    -0.00000    0.00407    0.02274
 43 Ti    0.00000   -0.01999   -0.13993
 44 Ti   -0.00000    0.43651    0.08757
 45 O     0.16409    0.20986   -0.24879
 46 O    -0.16409    0.20986   -0.24879
 47 O    -0.00000    0.00869    0.04631
 48 O    -0.00000    0.00086    1.97285
 49 Ti    0.00000   -0.00331   -2.99652
 50 Ti   -0.00000    0.00149    3.25164
 51 O    -2.34173   -0.00014   -1.02124
 52 O     2.34173   -0.00014   -1.02124
 53 O    -0.00000    0.01514    0.67773
 54 O    -0.00000    0.00031   -1.94977
 55 Ti    0.00000   -0.00443    2.37526
 56 Ti    0.00000   -0.05845   -0.32060
 57 O    -0.69089    0.02735   -0.05618
 58 O     0.69089    0.02735   -0.05618
 59 O    -0.00000    0.04067   -1.25076
 60 O    -0.00000    0.02217    0.00549
 61 Ti    0.00000   -0.00529   -0.01658
 62 Ti   -0.00000    0.02787   -0.05923
 63 O     0.01591    0.01708   -0.00046
 64 O    -0.01591    0.01708   -0.00046
 65 O     0.00000   -0.01256    0.08571
 66 O     0.00000   -0.02942    0.03656
 67 Ti   -0.00000    0.04016   -0.03038
 68 Ti   -0.00000    0.01751   -0.07602
 69 O    -0.02660   -0.11485   -0.08368
 70 O     0.02660   -0.11485   -0.08368
 71 O    -0.00000    0.00372   -0.02647
 72 O    -0.00000    0.14192    0.08658
 73 N     0.00000   -0.12722    0.12640
 74 O    -0.00000    0.10954   -0.31499
 75 N     0.00000   -1.04193    0.71936

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N O               
          O      N                
           Ti   O TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.349268   25.895499    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.831148   24.812181    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.743964   23.633600    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.301271   23.771980    ( 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  17:30:51  -2.47   +inf  -621.138787    4      1      
iter:   2  17:32:44  -2.90  -2.80  -621.155687    4      1      
iter:   3  17:34:38  -3.38  -2.63  -621.077828    4      1      
iter:   4  17:36:29  -3.87  -3.13  -621.055832    4      1      
iter:   5  17:38:21  -4.03  -3.46  -621.051245    3      1      
iter:   6  17:40:12  -4.13  -3.72  -621.064388    3      1      
iter:   7  17:42:02  -3.42  -3.25  -621.059942    4      1      
iter:   8  17:43:52  -3.93  -3.42  -621.050471    3      1      
iter:   9  17:45:42  -4.43  -4.08  -621.050408    3      1      
iter:  10  17:47:31  -4.64  -4.13  -621.049966    3      1      
iter:  11  17:49:20  -4.74  -4.21  -621.050217    3      1      
iter:  12  17:51:09  -5.09  -4.40  -621.049813    2      1      
iter:  13  17:52:59  -5.46  -4.49  -621.050323    2      1      
iter:  14  17:54:49  -5.21  -4.43  -621.050093    3      1      
iter:  15  17:56:40  -5.91  -4.59  -621.050108    2      1      
iter:  16  17:58:31  -6.22  -4.61  -621.050150    2      1      
iter:  17  18:00:22  -6.13  -4.63  -621.050092    3      1      
iter:  18  18:02:12  -5.94  -4.80  -621.050131    2      1      
iter:  19  18:04:02  -6.23  -4.90  -621.050005    2      1      
iter:  20  18:05:51  -6.74  -5.03  -621.050061    2      1      
iter:  21  18:07:41  -6.33  -5.03  -621.050058    2      1      
iter:  22  18:09:30  -6.15  -5.08  -621.050018    2      1      
iter:  23  18:11:12  -6.71  -5.27  -621.050011    2      1      
iter:  24  18:12:55  -6.28  -5.41  -621.049998    2      1      
iter:  25  18:14:37  -7.12  -5.44  -621.050036    2      1      
iter:  26  18:16:20  -7.26  -5.48  -621.049993    2      1      
iter:  27  18:18:02  -7.98  -5.60  -621.050011    2      1      

Converged after 27 iterations.

Dipole moment: (-53.259935, -47.144292, -0.537678) |e|*Ang

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

Kinetic:       +676.513912
Potential:     -833.588720
External:        +0.000000
XC:            -495.873423
Entropy (-ST):   -0.517272
Local:          +32.156856
--------------------------
Free energy:   -621.308646
Extrapolated:  -621.050011

Fermi level: -7.24924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.42585    0.18977
  0   298     -7.33878    0.15778
  0   299     -7.13299    0.05294
  0   300     -6.09973    0.00000

  1   297     -7.43132    0.38252
  1   298     -7.39366    0.35960
  1   299     -7.19269    0.16101
  1   300     -5.87192    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00028    1.97222
  1 Ti   -0.00000    0.00077   -3.00946
  2 Ti    0.00000   -0.00086    3.25246
  3 O    -2.34208   -0.00017   -1.02167
  4 O     2.34208   -0.00017   -1.02167
  5 O     0.00000   -0.00707    0.67368
  6 O    -0.00000    0.00275   -1.95070
  7 Ti    0.00000   -0.00187    2.35842
  8 Ti   -0.00000    0.09715   -0.25558
  9 O    -0.65263    0.00944   -0.08687
 10 O     0.65263    0.00944   -0.08687
 11 O    -0.00000    0.01705   -1.23298
 12 O    -0.00000    0.00407    0.00966
 13 Ti   -0.00000    0.02053    0.00357
 14 Ti    0.00000   -0.04905    0.01177
 15 O     0.02300    0.00581   -0.00905
 16 O    -0.02300    0.00581   -0.00905
 17 O     0.00000   -0.00235   -0.02873
 18 O    -0.00000    0.01817    0.01128
 19 Ti    0.00000   -0.00070   -0.04219
 20 Ti   -0.00000    0.19690   -0.23978
 21 O    -0.05294    0.04765    0.14904
 22 O     0.05294    0.04765    0.14904
 23 O     0.00000   -0.03162    0.07106
 24 O    -0.00000    0.00096    1.96973
 25 Ti   -0.00000    0.00097   -2.99284
 26 Ti    0.00000   -0.00004    3.25110
 27 O    -2.34172    0.00041   -1.02139
 28 O     2.34172    0.00041   -1.02139
 29 O    -0.00000    0.00573    0.65217
 30 O    -0.00000    0.00278   -1.94901
 31 Ti   -0.00000    0.01112    2.37409
 32 Ti    0.00000   -0.03516   -0.24464
 33 O    -0.68776    0.00362   -0.06453
 34 O     0.68776    0.00362   -0.06453
 35 O    -0.00000    0.02484   -1.22663
 36 O     0.00000   -0.01558    0.01581
 37 Ti    0.00000   -0.00814    0.01598
 38 Ti   -0.00000    0.00821   -0.00442
 39 O    -0.00377    0.00380   -0.00579
 40 O     0.00377    0.00380   -0.00579
 41 O     0.00000   -0.00337    0.01163
 42 O    -0.00000    0.00401    0.01930
 43 Ti    0.00000   -0.01857   -0.13716
 44 Ti   -0.00000    0.40908   -0.15980
 45 O     0.17159    0.17656   -0.23894
 46 O    -0.17159    0.17656   -0.23894
 47 O    -0.00000    0.00912    0.04649
 48 O    -0.00000    0.00086    1.97283
 49 Ti    0.00000   -0.00332   -2.99589
 50 Ti   -0.00000    0.00149    3.25167
 51 O    -2.34171   -0.00014   -1.02127
 52 O     2.34171   -0.00014   -1.02127
 53 O    -0.00000    0.01516    0.67754
 54 O    -0.00000    0.00031   -1.94979
 55 Ti    0.00000   -0.00445    2.37543
 56 Ti    0.00000   -0.05851   -0.31977
 57 O    -0.69072    0.02738   -0.05628
 58 O     0.69072    0.02738   -0.05628
 59 O    -0.00000    0.04068   -1.25064
 60 O    -0.00000    0.02240    0.00428
 61 Ti    0.00000   -0.00617   -0.01236
 62 Ti   -0.00000    0.02790   -0.05834
 63 O     0.01511    0.01706   -0.00058
 64 O    -0.01511    0.01706   -0.00058
 65 O     0.00000   -0.01178    0.07816
 66 O     0.00000   -0.02819    0.03283
 67 Ti   -0.00000    0.03533   -0.03058
 68 Ti    0.00000    0.00016   -0.06642
 69 O    -0.00403   -0.08546   -0.09829
 70 O     0.00403   -0.08546   -0.09829
 71 O    -0.00000    0.00649   -0.02228
 72 O    -0.00000    0.02352    0.23174
 73 N    -0.00000    0.00092   -0.09060
 74 O    -0.00000    0.10589   -0.03543
 75 N     0.00000   -1.02289    0.70892

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N O               
          O      N                
           Ti   O TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O   O Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.362539   25.914147    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.837275   24.831018    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.746016   23.623067    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.300879   23.789536    ( 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  18:24:45  -2.37   +inf  -621.204338    3      1      
iter:   2  18:26:39  -2.75  -2.69  -621.211695    4      1      
iter:   3  18:28:32  -3.21  -2.59  -621.105976    4      1      
iter:   4  18:30:26  -3.69  -3.02  -621.074498    4      1      
iter:   5  18:32:19  -3.90  -3.33  -621.068635    3      1      
iter:   6  18:34:13  -4.24  -3.53  -621.078413    3      1      
iter:   7  18:36:06  -3.36  -3.24  -621.086902    3      1      
iter:   8  18:37:59  -3.70  -3.16  -621.065410    4      1      
iter:   9  18:39:53  -4.22  -3.98  -621.063548    3      1      
iter:  10  18:41:46  -4.43  -4.02  -621.064805    3      1      
iter:  11  18:43:40  -4.82  -4.13  -621.064274    3      1      
iter:  12  18:45:33  -4.65  -4.14  -621.064169    3      1      
iter:  13  18:47:27  -5.02  -4.34  -621.064683    3      1      
iter:  14  18:49:20  -5.38  -4.42  -621.064498    3      1      
iter:  15  18:51:14  -5.58  -4.56  -621.064701    2      1      
iter:  16  18:53:07  -5.67  -4.64  -621.064569    2      1      
iter:  17  18:55:00  -6.24  -4.83  -621.064518    3      1      
iter:  18  18:56:54  -5.92  -4.85  -621.064536    3      1      
iter:  19  18:58:47  -6.51  -4.94  -621.064599    2      1      
iter:  20  19:00:40  -6.06  -5.07  -621.064565    2      1      
iter:  21  19:02:33  -6.64  -5.15  -621.064674    3      1      
iter:  22  19:04:27  -7.31  -5.16  -621.064628    2      1      
iter:  23  19:06:20  -7.43  -5.28  -621.064624    2      1      

Converged after 23 iterations.

Dipole moment: (-53.259550, -47.134486, -0.538166) |e|*Ang

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

Kinetic:       +677.711305
Potential:     -834.543994
External:        +0.000000
XC:            -496.128854
Entropy (-ST):   -0.516725
Local:          +32.155282
--------------------------
Free energy:   -621.322987
Extrapolated:  -621.064624

Fermi level: -7.24963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.42617    0.18975
  0   298     -7.33569    0.15618
  0   299     -7.13185    0.05232
  0   300     -6.10004    0.00000

  1   297     -7.43374    0.38359
  1   298     -7.39227    0.35838
  1   299     -7.19132    0.15922
  1   300     -5.87224    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00028    1.97259
  1 Ti   -0.00000    0.00077   -3.00870
  2 Ti    0.00000   -0.00086    3.25274
  3 O    -2.34209   -0.00017   -1.02153
  4 O     2.34209   -0.00017   -1.02153
  5 O     0.00000   -0.00707    0.67336
  6 O    -0.00000    0.00275   -1.95073
  7 Ti    0.00000   -0.00181    2.35832
  8 Ti   -0.00000    0.09720   -0.25493
  9 O    -0.65254    0.00946   -0.08700
 10 O     0.65254    0.00946   -0.08700
 11 O    -0.00000    0.01700   -1.23297
 12 O    -0.00000    0.00411    0.00859
 13 Ti   -0.00000    0.01944    0.00592
 14 Ti    0.00000   -0.04921    0.01352
 15 O     0.02271    0.00573   -0.00911
 16 O    -0.02271    0.00573   -0.00911
 17 O     0.00000   -0.00228   -0.03178
 18 O    -0.00000    0.01710    0.00767
 19 Ti   -0.00000    0.00155   -0.04296
 20 Ti   -0.00000    0.20991   -0.23397
 21 O    -0.04874    0.04887    0.15004
 22 O     0.04874    0.04887    0.15004
 23 O     0.00000   -0.03434    0.07183
 24 O    -0.00000    0.00096    1.97011
 25 Ti   -0.00000    0.00099   -2.99204
 26 Ti    0.00000   -0.00005    3.25138
 27 O    -2.34173    0.00041   -1.02124
 28 O     2.34173    0.00041   -1.02124
 29 O    -0.00000    0.00572    0.65172
 30 O    -0.00000    0.00278   -1.94905
 31 Ti   -0.00000    0.01110    2.37393
 32 Ti    0.00000   -0.03518   -0.24374
 33 O    -0.68765    0.00357   -0.06470
 34 O     0.68765    0.00357   -0.06470
 35 O    -0.00000    0.02485   -1.22666
 36 O     0.00000   -0.01574    0.01374
 37 Ti    0.00000   -0.00615    0.01970
 38 Ti   -0.00000    0.00820   -0.00352
 39 O    -0.00427    0.00393   -0.00574
 40 O     0.00427    0.00393   -0.00574
 41 O     0.00000   -0.00338    0.00431
 42 O    -0.00000    0.00399    0.01615
 43 Ti    0.00000   -0.01652   -0.13436
 44 Ti   -0.00000    0.37681   -0.41337
 45 O     0.17613    0.14304   -0.22632
 46 O    -0.17613    0.14304   -0.22632
 47 O    -0.00000    0.00925    0.04649
 48 O    -0.00000    0.00086    1.97320
 49 Ti    0.00000   -0.00334   -2.99511
 50 Ti   -0.00000    0.00149    3.25193
 51 O    -2.34171   -0.00014   -1.02114
 52 O     2.34171   -0.00014   -1.02114
 53 O    -0.00000    0.01517    0.67719
 54 O    -0.00000    0.00031   -1.94984
 55 Ti    0.00000   -0.00449    2.37524
 56 Ti    0.00000   -0.05853   -0.31912
 57 O    -0.69064    0.02742   -0.05647
 58 O     0.69064    0.02742   -0.05647
 59 O    -0.00000    0.04070   -1.25068
 60 O    -0.00000    0.02270    0.00307
 61 Ti    0.00000   -0.00695   -0.00771
 62 Ti   -0.00000    0.02801   -0.05682
 63 O     0.01438    0.01705   -0.00052
 64 O    -0.01438    0.01705   -0.00052
 65 O     0.00000   -0.01106    0.07086
 66 O     0.00000   -0.02695    0.02917
 67 Ti   -0.00000    0.03010   -0.03159
 68 Ti    0.00000   -0.01747   -0.05756
 69 O     0.01782   -0.05696   -0.11229
 70 O    -0.01782   -0.05696   -0.11229
 71 O    -0.00000    0.00931   -0.01893
 72 O     0.00000   -0.03414    0.52511
 73 N    -0.00000    0.04127   -0.20577
 74 O    -0.00000    0.11042    0.23167
 75 N     0.00000   -0.97712    0.48603

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O   N O               
          O      N                
           Ti   O TiTiO           
        O   O                     
         Ti   O     O             
       Ti O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O   O Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.375904   25.933939    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.843832   24.848956    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.749048   23.615961    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.300314   23.805575    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:19:48  -2.40   +inf  -621.131141    3      1      
iter:   2  19:21:39  -2.96  -2.91  -621.133392    4      1      
iter:   3  19:23:30  -3.34  -2.72  -621.095442    3      1      
iter:   4  19:25:21  -3.69  -3.29  -621.083172    3      1      
iter:   5  19:27:11  -3.62  -3.57  -621.086671    3      1      
iter:   6  19:29:01  -3.66  -3.44  -621.075740    4      1      
iter:   7  19:30:51  -3.43  -3.71  -621.081362    3      1      
iter:   8  19:32:42  -3.45  -3.70  -621.078337    3      1      
iter:   9  19:34:31  -4.29  -4.05  -621.077118    3      1      
iter:  10  19:36:21  -3.82  -4.16  -621.078785    3      1      
iter:  11  19:38:11  -4.66  -4.10  -621.077347    3      1      
iter:  12  19:40:01  -4.49  -4.27  -621.077634    3      1      
iter:  13  19:41:50  -4.96  -4.37  -621.076996    3      1      
iter:  14  19:43:39  -4.50  -4.31  -621.077636    3      1      
iter:  15  19:45:28  -5.05  -4.58  -621.077593    2      1      
iter:  16  19:47:18  -5.61  -4.52  -621.077670    2      1      
iter:  17  19:49:08  -5.44  -4.64  -621.077780    3      1      
iter:  18  19:50:58  -5.97  -4.70  -621.077777    2      1      
iter:  19  19:52:49  -6.57  -4.70  -621.077585    2      1      
iter:  20  19:54:40  -5.58  -4.79  -621.077788    2      1      
iter:  21  19:56:22  -6.19  -4.79  -621.077536    2      1      
iter:  22  19:58:05  -6.18  -4.91  -621.077722    2      1      
iter:  23  19:59:48  -6.24  -5.20  -621.077665    2      1      
iter:  24  20:01:31  -6.30  -5.24  -621.077639    2      1      
iter:  25  20:03:14  -7.06  -5.28  -621.077722    2      1      
iter:  26  20:04:57  -7.43  -5.32  -621.077683    2      1      

Converged after 26 iterations.

Dipole moment: (-53.259306, -47.124070, -0.541034) |e|*Ang

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

Kinetic:       +678.399017
Potential:     -835.097350
External:        +0.000000
XC:            -496.272056
Entropy (-ST):   -0.516439
Local:          +32.150925
--------------------------
Free energy:   -621.335902
Extrapolated:  -621.077683

Fermi level: -7.25237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.42870    0.18970
  0   298     -7.33609    0.15508
  0   299     -7.13358    0.05192
  0   300     -6.10271    0.00000

  1   297     -7.43522    0.38293
  1   298     -7.39380    0.35753
  1   299     -7.19289    0.15802
  1   300     -5.87490    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00028    1.97207
  1 Ti   -0.00000    0.00076   -3.00926
  2 Ti    0.00000   -0.00086    3.25256
  3 O    -2.34202   -0.00017   -1.02167
  4 O     2.34202   -0.00017   -1.02167
  5 O     0.00000   -0.00708    0.67307
  6 O    -0.00000    0.00274   -1.95082
  7 Ti    0.00000   -0.00191    2.35816
  8 Ti   -0.00000    0.09724   -0.25468
  9 O    -0.65244    0.00945   -0.08698
 10 O     0.65244    0.00945   -0.08698
 11 O    -0.00000    0.01698   -1.23300
 12 O    -0.00000    0.00415    0.00791
 13 Ti   -0.00000    0.01867    0.00702
 14 Ti    0.00000   -0.04884    0.01463
 15 O     0.02255    0.00563   -0.00929
 16 O    -0.02255    0.00563   -0.00929
 17 O     0.00000   -0.00219   -0.03287
 18 O    -0.00000    0.01669    0.00545
 19 Ti   -0.00000    0.00374   -0.04157
 20 Ti   -0.00000    0.21597   -0.23186
 21 O    -0.04625    0.05002    0.15104
 22 O     0.04625    0.05002    0.15104
 23 O     0.00000   -0.03602    0.07158
 24 O    -0.00000    0.00096    1.96958
 25 Ti   -0.00000    0.00100   -2.99259
 26 Ti    0.00000   -0.00005    3.25121
 27 O    -2.34166    0.00041   -1.02139
 28 O     2.34166    0.00041   -1.02139
 29 O    -0.00000    0.00572    0.65133
 30 O    -0.00000    0.00278   -1.94914
 31 Ti   -0.00000    0.01116    2.37381
 32 Ti    0.00000   -0.03513   -0.24319
 33 O    -0.68752    0.00354   -0.06466
 34 O     0.68752    0.00354   -0.06466
 35 O    -0.00000    0.02488   -1.22661
 36 O     0.00000   -0.01583    0.01242
 37 Ti    0.00000   -0.00471    0.02140
 38 Ti   -0.00000    0.00807   -0.00312
 39 O    -0.00461    0.00402   -0.00596
 40 O     0.00461    0.00402   -0.00596
 41 O     0.00000   -0.00333   -0.00073
 42 O    -0.00000    0.00382    0.01403
 43 Ti    0.00000   -0.01641   -0.13161
 44 Ti   -0.00000    0.35534   -0.58323
 45 O     0.17632    0.11880   -0.21293
 46 O    -0.17632    0.11880   -0.21293
 47 O    -0.00000    0.00930    0.04617
 48 O    -0.00000    0.00087    1.97267
 49 Ti    0.00000   -0.00334   -2.99563
 50 Ti   -0.00000    0.00149    3.25178
 51 O    -2.34164   -0.00014   -1.02128
 52 O     2.34164   -0.00014   -1.02128
 53 O    -0.00000    0.01518    0.67689
 54 O    -0.00000    0.00032   -1.94992
 55 Ti    0.00000   -0.00446    2.37517
 56 Ti    0.00000   -0.05861   -0.31885
 57 O    -0.69053    0.02745   -0.05641
 58 O     0.69053    0.02745   -0.05641
 59 O    -0.00000    0.04068   -1.25069
 60 O    -0.00000    0.02291    0.00229
 61 Ti    0.00000   -0.00757   -0.00545
 62 Ti   -0.00000    0.02778   -0.05662
 63 O     0.01388    0.01709   -0.00081
 64 O    -0.01388    0.01709   -0.00081
 65 O     0.00000   -0.01052    0.06595
 66 O     0.00000   -0.02628    0.02685
 67 Ti   -0.00000    0.02724   -0.03136
 68 Ti    0.00000   -0.02793   -0.05032
 69 O     0.03293   -0.03757   -0.12332
 70 O    -0.03293   -0.03757   -0.12332
 71 O    -0.00000    0.01094   -0.01663
 72 O     0.00000   -0.13944    0.61727
 73 N    -0.00000    0.00332   -0.13017
 74 O    -0.00000    0.15535    0.40188
 75 N     0.00000   -0.89242    0.36483

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.388126   25.955284    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.849986   24.868931    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.752428   23.612243    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.298584   23.822623    ( 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  20:10:23  -2.37   +inf  -621.118606    4      1      
iter:   2  20:12:16  -3.00  -3.09  -621.109785    3      1      
iter:   3  20:14:09  -3.35  -2.88  -621.101733    3      1      
iter:   4  20:16:01  -3.63  -3.51  -621.097205    3      1      
iter:   5  20:17:54  -3.18  -3.70  -621.103697    3      1      
iter:   6  20:19:47  -3.24  -3.48  -621.089893    4      1      
iter:   7  20:21:41  -3.35  -3.81  -621.093034    3      1      
iter:   8  20:23:34  -3.51  -4.02  -621.092722    3      1      
iter:   9  20:25:28  -4.17  -4.14  -621.091724    3      1      
iter:  10  20:27:21  -3.89  -4.22  -621.093421    3      1      
iter:  11  20:29:14  -4.75  -4.10  -621.092062    3      1      
iter:  12  20:31:08  -4.41  -4.37  -621.092236    3      1      
iter:  13  20:33:01  -4.72  -4.43  -621.091583    3      1      
iter:  14  20:34:54  -4.91  -4.30  -621.092148    3      1      
iter:  15  20:36:47  -4.94  -4.70  -621.092279    3      1      
iter:  16  20:38:40  -5.74  -4.81  -621.092227    3      1      
iter:  17  20:40:33  -4.92  -4.83  -621.092245    3      1      
iter:  18  20:42:26  -5.81  -4.72  -621.092231    2      1      
iter:  19  20:44:19  -6.06  -4.72  -621.092176    3      1      
iter:  20  20:46:12  -5.35  -4.82  -621.092139    3      1      
iter:  21  20:47:54  -5.17  -4.88  -621.092275    3      1      
iter:  22  20:49:37  -5.85  -4.95  -621.092143    2      1      
iter:  23  20:51:20  -5.67  -4.96  -621.092323    3      1      
iter:  24  20:53:04  -6.33  -4.94  -621.092303    2      1      
iter:  25  20:54:44  -5.64  -4.97  -621.092247    3      1      
iter:  26  20:56:24  -6.76  -5.16  -621.092247    2      1      
iter:  27  20:58:03  -6.52  -5.18  -621.092262    2      1      
iter:  28  20:59:44  -6.59  -5.22  -621.092121    2      1      
iter:  29  21:01:24  -7.02  -5.19  -621.092230    2      1      
iter:  30  21:03:04  -7.03  -5.41  -621.092190    2      1      
iter:  31  21:04:44  -6.69  -5.51  -621.092195    2      1      
iter:  32  21:06:24  -7.24  -5.62  -621.092199    2      1      
iter:  33  21:08:04  -7.78  -5.73  -621.092208    2      1      

Converged after 33 iterations.

Dipole moment: (-53.259196, -47.115765, -0.542240) |e|*Ang

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

Kinetic:       +678.699376
Potential:     -835.344448
External:        +0.000000
XC:            -496.338619
Entropy (-ST):   -0.516268
Local:          +32.149617
--------------------------
Free energy:   -621.350342
Extrapolated:  -621.092208

Fermi level: -7.25350

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.42976    0.18967
  0   298     -7.33590    0.15446
  0   299     -7.13416    0.05170
  0   300     -6.10380    0.00000

  1   297     -7.43562    0.38254
  1   298     -7.39422    0.35704
  1   299     -7.19336    0.15735
  1   300     -5.87599    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97197
  1 Ti   -0.00000    0.00076   -3.00926
  2 Ti    0.00000   -0.00086    3.25259
  3 O    -2.34202   -0.00017   -1.02167
  4 O     2.34202   -0.00017   -1.02167
  5 O     0.00000   -0.00708    0.67294
  6 O    -0.00000    0.00274   -1.95090
  7 Ti    0.00000   -0.00192    2.35809
  8 Ti   -0.00000    0.09727   -0.25463
  9 O    -0.65245    0.00946   -0.08703
 10 O     0.65245    0.00946   -0.08703
 11 O    -0.00000    0.01698   -1.23308
 12 O    -0.00000    0.00416    0.00780
 13 Ti   -0.00000    0.01799    0.00738
 14 Ti    0.00000   -0.04863    0.01553
 15 O     0.02263    0.00549   -0.00933
 16 O    -0.02263    0.00549   -0.00933
 17 O     0.00000   -0.00169   -0.03131
 18 O    -0.00000    0.01659    0.00443
 19 Ti   -0.00000    0.00567   -0.04067
 20 Ti   -0.00000    0.21614   -0.23471
 21 O    -0.04573    0.05112    0.15151
 22 O     0.04573    0.05112    0.15151
 23 O     0.00000   -0.03686    0.07038
 24 O    -0.00000    0.00096    1.96948
 25 Ti   -0.00000    0.00101   -2.99258
 26 Ti    0.00000   -0.00005    3.25124
 27 O    -2.34166    0.00041   -1.02138
 28 O     2.34166    0.00041   -1.02138
 29 O    -0.00000    0.00571    0.65115
 30 O    -0.00000    0.00277   -1.94921
 31 Ti   -0.00000    0.01118    2.37376
 32 Ti    0.00000   -0.03513   -0.24303
 33 O    -0.68751    0.00352   -0.06470
 34 O     0.68751    0.00352   -0.06470
 35 O    -0.00000    0.02487   -1.22670
 36 O     0.00000   -0.01592    0.01191
 37 Ti    0.00000   -0.00374    0.02209
 38 Ti   -0.00000    0.00792   -0.00263
 39 O    -0.00458    0.00403   -0.00601
 40 O     0.00458    0.00403   -0.00601
 41 O     0.00000   -0.00325   -0.00234
 42 O    -0.00000    0.00368    0.01330
 43 Ti    0.00000   -0.01672   -0.12882
 44 Ti   -0.00000    0.34658   -0.65995
 45 O     0.16906    0.10425   -0.19616
 46 O    -0.16906    0.10425   -0.19616
 47 O    -0.00000    0.00952    0.04553
 48 O    -0.00000    0.00087    1.97258
 49 Ti    0.00000   -0.00334   -2.99562
 50 Ti   -0.00000    0.00149    3.25180
 51 O    -2.34164   -0.00014   -1.02128
 52 O     2.34164   -0.00014   -1.02128
 53 O    -0.00000    0.01518    0.67674
 54 O    -0.00000    0.00032   -1.95001
 55 Ti    0.00000   -0.00447    2.37509
 56 Ti    0.00000   -0.05863   -0.31884
 57 O    -0.69054    0.02746   -0.05646
 58 O     0.69054    0.02746   -0.05646
 59 O    -0.00000    0.04069   -1.25078
 60 O    -0.00000    0.02312    0.00206
 61 Ti    0.00000   -0.00786   -0.00421
 62 Ti   -0.00000    0.02774   -0.05652
 63 O     0.01375    0.01722   -0.00087
 64 O    -0.01375    0.01722   -0.00087
 65 O     0.00000   -0.01028    0.06381
 66 O     0.00000   -0.02612    0.02601
 67 Ti   -0.00000    0.02539   -0.03107
 68 Ti    0.00000   -0.03306   -0.04613
 69 O     0.04033   -0.02865   -0.12971
 70 O    -0.04033   -0.02865   -0.12971
 71 O    -0.00000    0.01141   -0.01548
 72 O     0.00000   -0.17423    0.70043
 73 N    -0.00000    0.02389   -0.25977
 74 O    -0.00000    0.18430    0.48004
 75 N     0.00000   -0.88488    0.33796

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.396557   25.978431    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.855393   24.890509    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.752315   23.618681    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.292223   23.842570    ( 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  21:12:18  -2.22   +inf  -621.125571    3      1      
iter:   2  21:14:11  -2.84  -3.49  -621.120130    3      1      
iter:   3  21:16:00  -3.11  -3.40  -621.122379    2      1      
iter:   4  21:17:49  -2.88  -3.44  -621.130188    3      1      
iter:   5  21:19:39  -3.14  -3.47  -621.115165    4      1      
iter:   6  21:21:28  -2.77  -3.79  -621.114456    3      1      
iter:   7  21:23:18  -2.68  -3.96  -621.116156    3      1      
iter:   8  21:25:07  -3.84  -3.94  -621.114295    3      1      
iter:   9  21:26:56  -3.31  -4.05  -621.116247    3      1      
iter:  10  21:28:45  -3.76  -3.94  -621.117508    3      1      
iter:  11  21:30:34  -3.69  -3.86  -621.113977    3      1      
iter:  12  21:32:24  -4.59  -4.27  -621.114716    3      1      
iter:  13  21:34:13  -4.49  -4.34  -621.114556    3      1      
iter:  14  21:36:03  -4.98  -4.37  -621.114611    3      1      
iter:  15  21:37:52  -5.39  -4.35  -621.114774    2      1      
iter:  16  21:39:41  -3.74  -4.29  -621.114874    3      1      
iter:  17  21:41:30  -4.28  -4.26  -621.114591    3      1      
iter:  18  21:43:19  -4.29  -4.51  -621.114393    3      1      
iter:  19  21:45:08  -5.76  -4.72  -621.114465    3      1      
iter:  20  21:46:57  -5.36  -4.71  -621.114491    3      1      
iter:  21  21:48:40  -5.70  -4.67  -621.114479    3      1      
iter:  22  21:50:23  -4.57  -4.76  -621.114242    3      1      
iter:  23  21:52:06  -4.04  -4.63  -621.114769    3      1      
iter:  24  21:53:49  -4.54  -4.48  -621.114382    3      1      
iter:  25  21:55:31  -4.11  -4.93  -621.114441    3      1      
iter:  26  21:57:12  -5.27  -5.04  -621.114386    3      1      
iter:  27  21:58:52  -5.82  -5.16  -621.114420    2      1      
iter:  28  22:00:33  -6.28  -5.33  -621.114417    2      1      
iter:  29  22:02:12  -6.70  -5.41  -621.114428    2      1      
iter:  30  22:03:52  -6.51  -5.45  -621.114419    2      1      
iter:  31  22:05:32  -6.89  -5.54  -621.114417    2      1      
iter:  32  22:07:12  -7.00  -5.57  -621.114398    2      1      
iter:  33  22:08:52  -7.24  -5.49  -621.114436    2      1      
iter:  34  22:10:33  -7.82  -5.58  -621.114401    2      1      

Converged after 34 iterations.

Dipole moment: (-53.259479, -47.108779, -0.545735) |e|*Ang

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

Kinetic:       +678.403363
Potential:     -835.126008
External:        +0.000000
XC:            -496.286533
Entropy (-ST):   -0.516648
Local:          +32.153101
--------------------------
Free energy:   -621.372725
Extrapolated:  -621.114401

Fermi level: -7.25677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.43303    0.18967
  0   298     -7.34061    0.15514
  0   299     -7.13818    0.05200
  0   300     -6.10707    0.00000

  1   297     -7.43956    0.38289
  1   298     -7.39827    0.35758
  1   299     -7.19744    0.15816
  1   300     -5.87927    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97196
  1 Ti   -0.00000    0.00076   -3.00960
  2 Ti    0.00000   -0.00086    3.25240
  3 O    -2.34196   -0.00017   -1.02167
  4 O     2.34196   -0.00017   -1.02167
  5 O     0.00000   -0.00707    0.67316
  6 O    -0.00000    0.00275   -1.95090
  7 Ti    0.00000   -0.00196    2.35810
  8 Ti   -0.00000    0.09721   -0.25532
  9 O    -0.65259    0.00946   -0.08699
 10 O     0.65259    0.00946   -0.08699
 11 O    -0.00000    0.01696   -1.23325
 12 O    -0.00000    0.00403    0.00893
 13 Ti   -0.00000    0.01720    0.00520
 14 Ti    0.00000   -0.04846    0.01519
 15 O     0.02316    0.00543   -0.00932
 16 O    -0.02316    0.00543   -0.00932
 17 O     0.00000   -0.00018   -0.02353
 18 O    -0.00000    0.01752    0.00619
 19 Ti   -0.00000    0.00634   -0.03893
 20 Ti   -0.00000    0.20139   -0.24613
 21 O    -0.04959    0.05225    0.15056
 22 O     0.04959    0.05225    0.15056
 23 O     0.00000   -0.03396    0.06732
 24 O    -0.00000    0.00096    1.96946
 25 Ti   -0.00000    0.00101   -2.99293
 26 Ti    0.00000   -0.00005    3.25105
 27 O    -2.34160    0.00041   -1.02139
 28 O     2.34160    0.00041   -1.02139
 29 O    -0.00000    0.00571    0.65141
 30 O    -0.00000    0.00277   -1.94921
 31 Ti   -0.00000    0.01115    2.37373
 32 Ti    0.00000   -0.03509   -0.24379
 33 O    -0.68764    0.00353   -0.06468
 34 O     0.68764    0.00353   -0.06468
 35 O    -0.00000    0.02489   -1.22689
 36 O     0.00000   -0.01597    0.01339
 37 Ti    0.00000   -0.00358    0.01894
 38 Ti   -0.00000    0.00803   -0.00209
 39 O    -0.00373    0.00384   -0.00600
 40 O     0.00373    0.00384   -0.00600
 41 O     0.00000   -0.00332    0.00273
 42 O    -0.00000    0.00328    0.01503
 43 Ti    0.00000   -0.01836   -0.12535
 44 Ti   -0.00000    0.36352   -0.47995
 45 O     0.14263    0.11312   -0.17127
 46 O    -0.14263    0.11312   -0.17127
 47 O    -0.00000    0.00870    0.04412
 48 O    -0.00000    0.00087    1.97257
 49 Ti    0.00000   -0.00334   -2.99597
 50 Ti   -0.00000    0.00149    3.25162
 51 O    -2.34159   -0.00014   -1.02128
 52 O     2.34159   -0.00014   -1.02128
 53 O    -0.00000    0.01518    0.67695
 54 O    -0.00000    0.00032   -1.94999
 55 Ti    0.00000   -0.00440    2.37511
 56 Ti    0.00000   -0.05861   -0.31948
 57 O    -0.69068    0.02745   -0.05641
 58 O     0.69068    0.02745   -0.05641
 59 O    -0.00000    0.04070   -1.25092
 60 O    -0.00000    0.02337    0.00311
 61 Ti    0.00000   -0.00719   -0.00680
 62 Ti   -0.00000    0.02755   -0.05720
 63 O     0.01443    0.01742   -0.00092
 64 O    -0.01443    0.01742   -0.00092
 65 O     0.00000   -0.01079    0.06789
 66 O     0.00000   -0.02701    0.02775
 67 Ti   -0.00000    0.02715   -0.03009
 68 Ti    0.00000   -0.02189   -0.05012
 69 O     0.02764   -0.04555   -0.12246
 70 O    -0.02764   -0.04555   -0.12246
 71 O    -0.00000    0.00896   -0.01810
 72 O     0.00000   -0.13197    0.76232
 73 N     0.00000   -0.23968    0.03596
 74 O    -0.00000    0.14364    0.30054
 75 N     0.00000   -0.72478   -0.00735

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.397563   25.998043    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.857561   24.911007    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.745746   23.632908    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.282192   23.858067    ( 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  22:14:45  -2.28   +inf  -621.165123    4      1      
iter:   2  22:16:38  -2.78  -2.92  -621.229434    3      1      
iter:   3  22:18:32  -3.20  -2.83  -621.145348    4      1      
iter:   4  22:20:25  -2.90  -3.46  -621.168728    4      1      
iter:   5  22:22:18  -3.55  -3.11  -621.162553    3      1      
iter:   6  22:24:11  -3.97  -3.16  -621.155611    3      1      
iter:   7  22:26:04  -3.14  -3.22  -621.137504    4      1      
iter:   8  22:27:58  -2.84  -3.73  -621.134904    3      1      
iter:   9  22:29:51  -3.34  -4.00  -621.135944    3      1      
iter:  10  22:31:44  -3.92  -4.08  -621.135902    3      1      
iter:  11  22:33:36  -4.25  -4.11  -621.136130    3      1      
iter:  12  22:35:30  -4.22  -4.14  -621.136026    2      1      
iter:  13  22:37:22  -4.38  -4.10  -621.136239    3      1      
iter:  14  22:39:16  -4.99  -4.08  -621.135988    3      1      
iter:  15  22:41:08  -4.14  -4.15  -621.135898    3      1      
iter:  16  22:43:01  -4.87  -4.26  -621.136646    2      1      
iter:  17  22:44:54  -5.49  -4.37  -621.136275    3      1      
iter:  18  22:46:47  -5.74  -4.46  -621.136023    3      1      
iter:  19  22:48:39  -5.95  -4.63  -621.135878    2      1      
iter:  20  22:50:33  -5.87  -4.64  -621.135961    2      1      
iter:  21  22:52:16  -6.32  -4.71  -621.136063    2      1      
iter:  22  22:53:56  -6.01  -4.82  -621.136181    3      1      
iter:  23  22:55:36  -6.60  -4.97  -621.136199    2      1      
iter:  24  22:57:16  -6.63  -5.13  -621.136166    2      1      
iter:  25  22:58:56  -5.96  -5.23  -621.136163    2      1      
iter:  26  23:00:36  -6.33  -5.21  -621.136142    3      1      
iter:  27  23:02:16  -6.70  -5.32  -621.136194    2      1      
iter:  28  23:03:56  -7.28  -5.42  -621.136152    2      1      
iter:  29  23:05:36  -6.66  -5.50  -621.136161    2      1      
iter:  30  23:07:16  -7.76  -5.57  -621.136163    2      1      

Converged after 30 iterations.

Dipole moment: (-53.260038, -47.108550, -0.541457) |e|*Ang

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

Kinetic:       +677.254938
Potential:     -834.232722
External:        +0.000000
XC:            -496.054378
Entropy (-ST):   -0.517361
Local:          +32.154679
--------------------------
Free energy:   -621.394843
Extrapolated:  -621.136163

Fermi level: -7.25281

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.42926    0.18973
  0   298     -7.34036    0.15686
  0   299     -7.13597    0.05270
  0   300     -6.10322    0.00000

  1   297     -7.43541    0.38280
  1   298     -7.39628    0.35895
  1   299     -7.19545    0.16019
  1   300     -5.87542    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00028    1.97214
  1 Ti   -0.00000    0.00074   -3.00985
  2 Ti    0.00000   -0.00086    3.25246
  3 O    -2.34211   -0.00017   -1.02159
  4 O     2.34211   -0.00017   -1.02159
  5 O     0.00000   -0.00706    0.67386
  6 O    -0.00000    0.00275   -1.95072
  7 Ti    0.00000   -0.00196    2.35832
  8 Ti   -0.00000    0.09714   -0.25625
  9 O    -0.65279    0.00946   -0.08677
 10 O     0.65279    0.00946   -0.08677
 11 O    -0.00000    0.01698   -1.23327
 12 O    -0.00000    0.00391    0.01104
 13 Ti   -0.00000    0.01666    0.00167
 14 Ti    0.00000   -0.04833    0.01366
 15 O     0.02397    0.00561   -0.00911
 16 O    -0.02397    0.00561   -0.00911
 17 O     0.00000    0.00178   -0.01259
 18 O    -0.00000    0.01921    0.01055
 19 Ti   -0.00000    0.00534   -0.03751
 20 Ti   -0.00000    0.17477   -0.26045
 21 O    -0.05628    0.05287    0.14874
 22 O     0.05628    0.05287    0.14874
 23 O     0.00000   -0.02897    0.06305
 24 O    -0.00000    0.00096    1.96963
 25 Ti   -0.00000    0.00102   -2.99322
 26 Ti    0.00000   -0.00004    3.25110
 27 O    -2.34176    0.00041   -1.02131
 28 O     2.34176    0.00041   -1.02131
 29 O    -0.00000    0.00570    0.65222
 30 O    -0.00000    0.00276   -1.94902
 31 Ti   -0.00000    0.01113    2.37397
 32 Ti    0.00000   -0.03509   -0.24497
 33 O    -0.68783    0.00357   -0.06445
 34 O     0.68783    0.00357   -0.06445
 35 O    -0.00000    0.02489   -1.22697
 36 O     0.00000   -0.01602    0.01632
 37 Ti    0.00000   -0.00441    0.01324
 38 Ti   -0.00000    0.00830   -0.00147
 39 O    -0.00245    0.00337   -0.00588
 40 O     0.00245    0.00337   -0.00588
 41 O     0.00000   -0.00365    0.01254
 42 O    -0.00000    0.00249    0.01862
 43 Ti    0.00000   -0.02073   -0.12236
 44 Ti   -0.00000    0.39130   -0.14390
 45 O     0.10586    0.14143   -0.14732
 46 O    -0.10586    0.14143   -0.14732
 47 O    -0.00000    0.00761    0.04241
 48 O    -0.00000    0.00087    1.97274
 49 Ti    0.00000   -0.00333   -2.99624
 50 Ti   -0.00000    0.00149    3.25168
 51 O    -2.34174   -0.00014   -1.02119
 52 O     2.34174   -0.00014   -1.02119
 53 O    -0.00000    0.01517    0.67764
 54 O    -0.00000    0.00032   -1.94981
 55 Ti    0.00000   -0.00438    2.37535
 56 Ti    0.00000   -0.05854   -0.32038
 57 O    -0.69088    0.02740   -0.05617
 58 O     0.69088    0.02740   -0.05617
 59 O    -0.00000    0.04070   -1.25097
 60 O    -0.00000    0.02357    0.00511
 61 Ti    0.00000   -0.00573   -0.01174
 62 Ti   -0.00000    0.02730   -0.05783
 63 O     0.01564    0.01762   -0.00088
 64 O    -0.01564    0.01762   -0.00088
 65 O     0.00000   -0.01166    0.07650
 66 O     0.00000   -0.02847    0.03156
 67 Ti   -0.00000    0.03207   -0.02984
 68 Ti    0.00000    0.00062   -0.06128
 69 O    -0.00114   -0.08131   -0.10220
 70 O     0.00114   -0.08131   -0.10220
 71 O    -0.00000    0.00487   -0.02222
 72 O     0.00000   -0.09465    0.79522
 73 N     0.00000   -0.18721   -0.05031
 74 O    -0.00000    0.06337   -0.04142
 75 N     0.00000   -0.62430   -0.09238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.392189   26.018558    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.859815   24.931244    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.730007   23.653124    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.268389   23.872785    ( 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  23:11:30  -2.08   +inf  -621.238999    5      1      
iter:   2  23:13:23  -2.53  -2.73  -621.311725    3      1      
iter:   3  23:15:15  -2.96  -2.72  -621.175544    4      1      
iter:   4  23:17:08  -2.87  -3.16  -621.214779    4      1      
iter:   5  23:19:01  -3.42  -2.91  -621.157409    4      1      
iter:   6  23:20:54  -3.39  -3.48  -621.157452    3      1      
iter:   7  23:22:47  -2.94  -3.31  -621.144845    4      1      
iter:   8  23:24:40  -2.68  -3.58  -621.148091    3      1      
iter:   9  23:26:34  -3.21  -3.80  -621.147787    3      1      
iter:  10  23:28:27  -3.62  -3.82  -621.148911    3      1      
iter:  11  23:30:20  -4.00  -3.91  -621.149105    3      1      
iter:  12  23:32:14  -4.35  -3.94  -621.149046    3      1      
iter:  13  23:34:07  -3.93  -3.98  -621.150242    3      1      
iter:  14  23:36:00  -4.82  -4.00  -621.149352    3      1      
iter:  15  23:37:53  -5.38  -4.07  -621.149453    3      1      
iter:  16  23:39:46  -3.70  -4.08  -621.149216    4      1      
iter:  17  23:41:35  -4.30  -4.02  -621.149198    3      1      
iter:  18  23:43:20  -4.00  -4.27  -621.148989    3      1      
iter:  19  23:45:04  -4.51  -4.57  -621.148942    2      1      
iter:  20  23:46:49  -5.79  -4.64  -621.148782    3      1      
iter:  21  23:48:32  -6.19  -4.74  -621.148826    2      1      
iter:  22  23:50:15  -5.96  -4.80  -621.148690    2      1      
iter:  23  23:51:58  -5.17  -4.87  -621.148867    3      1      
iter:  24  23:53:40  -5.95  -4.78  -621.148828    3      1      
iter:  25  23:55:22  -6.43  -4.85  -621.148861    2      1      
iter:  26  23:56:56  -6.39  -4.85  -621.148797    2      1      
iter:  27  23:58:29  -5.72  -4.94  -621.148854    2      1      
iter:  28  00:00:02  -6.53  -5.01  -621.148811    2      1      
iter:  29  00:01:36  -6.96  -5.16  -621.148782    2      1      
iter:  30  00:03:09  -7.46  -5.20  -621.148782    2      1      

Converged after 30 iterations.

Dipole moment: (-53.260736, -47.108332, -0.540982) |e|*Ang

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

Kinetic:       +675.508979
Potential:     -832.865405
External:        +0.000000
XC:            -495.691916
Entropy (-ST):   -0.518278
Local:          +32.158699
--------------------------
Free energy:   -621.407921
Extrapolated:  -621.148782

Fermi level: -7.25233

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.42908    0.18981
  0   298     -7.34506    0.15923
  0   299     -7.13792    0.05368
  0   300     -6.10290    0.00000

  1   297     -7.42560    0.37767
  1   298     -7.39860    0.36086
  1   299     -7.19777    0.16306
  1   300     -5.87510    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00028    1.97203
  1 Ti   -0.00000    0.00073   -3.01078
  2 Ti    0.00000   -0.00086    3.25227
  3 O    -2.34215   -0.00017   -1.02156
  4 O     2.34215   -0.00017   -1.02156
  5 O     0.00000   -0.00704    0.67415
  6 O    -0.00000    0.00276   -1.95070
  7 Ti    0.00000   -0.00193    2.35863
  8 Ti   -0.00000    0.09705   -0.25756
  9 O    -0.65300    0.00946   -0.08656
 10 O     0.65300    0.00946   -0.08656
 11 O    -0.00000    0.01701   -1.23370
 12 O    -0.00000    0.00379    0.01321
 13 Ti   -0.00000    0.01574   -0.00278
 14 Ti    0.00000   -0.04835    0.01104
 15 O     0.02513    0.00612   -0.00891
 16 O    -0.02513    0.00612   -0.00891
 17 O    -0.00000    0.00436    0.00166
 18 O    -0.00000    0.02158    0.01631
 19 Ti   -0.00000    0.00222   -0.03579
 20 Ti   -0.00000    0.13963   -0.28237
 21 O    -0.06517    0.05354    0.14604
 22 O     0.06517    0.05354    0.14604
 23 O     0.00000   -0.02205    0.05729
 24 O    -0.00000    0.00096    1.96951
 25 Ti   -0.00000    0.00102   -2.99419
 26 Ti    0.00000   -0.00004    3.25091
 27 O    -2.34179    0.00041   -1.02128
 28 O     2.34179    0.00041   -1.02128
 29 O    -0.00000    0.00569    0.65265
 30 O    -0.00000    0.00277   -1.94897
 31 Ti   -0.00000    0.01109    2.37430
 32 Ti    0.00000   -0.03510   -0.24660
 33 O    -0.68803    0.00363   -0.06422
 34 O     0.68803    0.00363   -0.06422
 35 O    -0.00000    0.02488   -1.22750
 36 O     0.00000   -0.01617    0.01955
 37 Ti    0.00000   -0.00521    0.00546
 38 Ti   -0.00000    0.00880   -0.00059
 39 O    -0.00074    0.00264   -0.00575
 40 O     0.00074    0.00264   -0.00575
 41 O     0.00000   -0.00455    0.02430
 42 O    -0.00000    0.00114    0.02295
 43 Ti    0.00000   -0.02326   -0.12016
 44 Ti   -0.00000    0.41627    0.27556
 45 O     0.06064    0.18209   -0.12282
 46 O    -0.06064    0.18209   -0.12282
 47 O    -0.00000    0.00601    0.04000
 48 O    -0.00000    0.00086    1.97263
 49 Ti    0.00000   -0.00333   -2.99720
 50 Ti   -0.00000    0.00148    3.25149
 51 O    -2.34178   -0.00014   -1.02117
 52 O     2.34178   -0.00014   -1.02117
 53 O    -0.00000    0.01515    0.67790
 54 O    -0.00000    0.00031   -1.94978
 55 Ti    0.00000   -0.00437    2.37567
 56 Ti    0.00000   -0.05844   -0.32166
 57 O    -0.69107    0.02735   -0.05596
 58 O     0.69107    0.02735   -0.05596
 59 O    -0.00000    0.04068   -1.25142
 60 O    -0.00000    0.02384    0.00709
 61 Ti    0.00000   -0.00371   -0.01817
 62 Ti   -0.00000    0.02697   -0.05784
 63 O     0.01729    0.01771   -0.00086
 64 O    -0.01729    0.01771   -0.00086
 65 O     0.00000   -0.01258    0.08776
 66 O     0.00000   -0.03015    0.03577
 67 Ti   -0.00000    0.03983   -0.02925
 68 Ti   -0.00000    0.02923   -0.07707
 69 O    -0.04196   -0.12983   -0.06931
 70 O     0.04196   -0.12983   -0.06931
 71 O     0.00000   -0.00029   -0.02840
 72 O    -0.00000    0.09637    0.57570
 73 N     0.00000   -0.42907    0.12359
 74 O    -0.00000    0.05353   -0.54421
 75 N     0.00000   -0.50561   -0.09242

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.394483   26.035605    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.863715   24.947470    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.722003   23.658739    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.262572   23.884941    ( 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  00:07:02  -2.49   +inf  -621.166759    4      1      
iter:   2  00:08:46  -2.97  -3.09  -621.215476    3      1      
iter:   3  00:10:30  -3.36  -2.93  -621.162201    4      1      
iter:   4  00:12:12  -3.42  -3.69  -621.164680    3      1      
iter:   5  00:13:55  -3.88  -3.59  -621.165675    3      1      
iter:   6  00:15:41  -3.27  -3.53  -621.155658    4      1      
iter:   7  00:17:33  -3.52  -3.95  -621.155645    3      1      
iter:   8  00:19:24  -4.35  -3.89  -621.156767    3      1      
iter:   9  00:21:15  -4.25  -4.06  -621.156377    3      1      
iter:  10  00:23:09  -3.94  -4.19  -621.157321    3      1      
iter:  11  00:25:05  -4.08  -4.18  -621.156513    3      1      
iter:  12  00:27:01  -4.34  -4.30  -621.156673    2      1      
iter:  13  00:28:57  -4.52  -4.37  -621.156735    2      1      
iter:  14  00:30:52  -3.79  -4.29  -621.157019    3      1      
iter:  15  00:32:46  -4.20  -4.25  -621.157093    2      1      
iter:  16  00:34:39  -4.94  -4.21  -621.157259    3      1      
iter:  17  00:36:32  -5.21  -4.25  -621.157142    2      1      
iter:  18  00:38:28  -5.30  -4.26  -621.157065    2      1      
iter:  19  00:40:22  -4.63  -4.25  -621.157132    3      1      
iter:  20  00:42:18  -4.13  -4.04  -621.156228    3      1      
iter:  21  00:44:13  -4.52  -4.46  -621.156673    2      1      
iter:  22  00:46:08  -4.72  -4.50  -621.156367    3      1      
iter:  23  00:48:04  -5.25  -4.60  -621.156841    3      1      
iter:  24  00:49:59  -5.15  -4.60  -621.156549    2      1      
iter:  25  00:51:46  -5.43  -4.79  -621.156521    2      1      
iter:  26  00:53:30  -5.75  -4.93  -621.156578    2      1      
iter:  27  00:55:13  -6.02  -5.05  -621.156591    2      1      
iter:  28  00:56:58  -6.24  -5.10  -621.156589    2      1      
iter:  29  00:58:42  -6.82  -5.14  -621.156645    2      1      
iter:  30  01:00:25  -6.94  -5.16  -621.156608    2      1      
iter:  31  01:02:08  -6.57  -5.29  -621.156681    2      1      
iter:  32  01:03:52  -7.45  -5.19  -621.156652    2      1      

Converged after 32 iterations.

Dipole moment: (-53.260966, -47.104434, -0.541270) |e|*Ang

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

Kinetic:       +674.926411
Potential:     -832.423508
External:        +0.000000
XC:            -495.562448
Entropy (-ST):   -0.518469
Local:          +32.162127
--------------------------
Free energy:   -621.415887
Extrapolated:  -621.156652

Fermi level: -7.25248

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.42696    0.18917
  0   298     -7.34647    0.15979
  0   299     -7.13870    0.05394
  0   300     -6.10317    0.00000

  1   297     -7.42284    0.37600
  1   298     -7.39950    0.36137
  1   299     -7.19865    0.16381
  1   300     -5.87537    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00027    1.97267
  1 Ti   -0.00000    0.00072   -3.01061
  2 Ti    0.00000   -0.00086    3.25235
  3 O    -2.34224   -0.00017   -1.02144
  4 O     2.34224   -0.00017   -1.02144
  5 O     0.00000   -0.00704    0.67463
  6 O    -0.00000    0.00276   -1.95051
  7 Ti    0.00000   -0.00189    2.35878
  8 Ti   -0.00000    0.09703   -0.25776
  9 O    -0.65314    0.00946   -0.08651
 10 O     0.65314    0.00946   -0.08651
 11 O    -0.00000    0.01700   -1.23366
 12 O    -0.00000    0.00378    0.01400
 13 Ti   -0.00000    0.01476   -0.00384
 14 Ti    0.00000   -0.04839    0.01058
 15 O     0.02550    0.00631   -0.00886
 16 O    -0.02550    0.00631   -0.00886
 17 O    -0.00000    0.00559    0.00721
 18 O    -0.00000    0.02242    0.01788
 19 Ti   -0.00000    0.00146   -0.03483
 20 Ti   -0.00000    0.12758   -0.29127
 21 O    -0.06794    0.05465    0.14551
 22 O     0.06794    0.05465    0.14551
 23 O     0.00000   -0.01945    0.05509
 24 O    -0.00000    0.00095    1.97016
 25 Ti   -0.00000    0.00103   -2.99402
 26 Ti    0.00000   -0.00005    3.25097
 27 O    -2.34189    0.00041   -1.02115
 28 O     2.34189    0.00041   -1.02115
 29 O    -0.00000    0.00568    0.65316
 30 O    -0.00000    0.00277   -1.94880
 31 Ti   -0.00000    0.01106    2.37444
 32 Ti    0.00000   -0.03510   -0.24684
 33 O    -0.68816    0.00363   -0.06418
 34 O     0.68816    0.00363   -0.06418
 35 O    -0.00000    0.02488   -1.22752
 36 O     0.00000   -0.01628    0.02053
 37 Ti    0.00000   -0.00464    0.00363
 38 Ti   -0.00000    0.00922    0.00059
 39 O    -0.00011    0.00238   -0.00567
 40 O     0.00011    0.00238   -0.00567
 41 O     0.00000   -0.00499    0.02718
 42 O     0.00000    0.00030    0.02413
 43 Ti    0.00000   -0.02355   -0.11767
 44 Ti   -0.00000    0.41143    0.36806
 45 O     0.04322    0.18892   -0.10888
 46 O    -0.04322    0.18892   -0.10888
 47 O    -0.00000    0.00526    0.03937
 48 O    -0.00000    0.00086    1.97326
 49 Ti    0.00000   -0.00333   -2.99703
 50 Ti   -0.00000    0.00149    3.25155
 51 O    -2.34187   -0.00014   -1.02104
 52 O     2.34187   -0.00014   -1.02104
 53 O    -0.00000    0.01516    0.67837
 54 O    -0.00000    0.00031   -1.94960
 55 Ti    0.00000   -0.00438    2.37583
 56 Ti    0.00000   -0.05842   -0.32178
 57 O    -0.69119    0.02733   -0.05590
 58 O     0.69119    0.02733   -0.05590
 59 O    -0.00000    0.04070   -1.25142
 60 O    -0.00000    0.02401    0.00778
 61 Ti    0.00000   -0.00307   -0.01895
 62 Ti   -0.00000    0.02665   -0.05678
 63 O     0.01788    0.01774   -0.00091
 64 O    -0.01788    0.01774   -0.00091
 65 O     0.00000   -0.01278    0.09034
 66 O     0.00000   -0.03031    0.03646
 67 Ti   -0.00000    0.04173   -0.02930
 68 Ti   -0.00000    0.03579   -0.08137
 69 O    -0.05354   -0.14206   -0.05778
 70 O     0.05354   -0.14206   -0.05778
 71 O     0.00000   -0.00200   -0.02934
 72 O    -0.00000    0.12743    0.48681
 73 N     0.00000   -0.52092    0.15634
 74 O    -0.00000    0.09637   -0.65562
 75 N     0.00000   -0.51961   -0.00410

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.404436   26.074346    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.872380   24.982011    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.709846   23.662036    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.256144   23.912338    ( 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  01:08:10  -1.87   +inf  -621.196858    5      1      
iter:   2  01:10:07  -2.42  -3.06  -621.239842    3      1      
iter:   3  01:12:01  -2.76  -2.93  -621.197147    4      1      
iter:   4  01:13:55  -2.67  -3.47  -621.206766    3      1      
iter:   5  01:15:51  -3.11  -3.38  -621.179856    4      1      
iter:   6  01:17:44  -2.48  -3.55  -621.172867    4      1      
iter:   7  01:19:38  -3.16  -3.73  -621.174459    3      1      
iter:   8  01:21:34  -3.01  -3.82  -621.173200    3      1      
iter:   9  01:23:31  -3.05  -3.94  -621.174806    3      1      
iter:  10  01:25:26  -3.58  -4.07  -621.174629    3      1      
iter:  11  01:27:20  -3.98  -4.07  -621.174893    3      1      
iter:  12  01:29:15  -4.26  -4.13  -621.174869    3      1      
iter:  13  01:31:10  -3.38  -4.12  -621.177138    3      1      
iter:  14  01:33:04  -3.97  -3.90  -621.176959    3      1      
iter:  15  01:35:01  -3.60  -3.90  -621.179251    3      1      
iter:  16  01:36:56  -4.44  -3.75  -621.175966    3      1      
iter:  17  01:38:52  -4.66  -3.96  -621.175611    3      1      
iter:  18  01:40:48  -5.31  -3.99  -621.176200    3      1      
iter:  19  01:42:43  -3.90  -3.94  -621.174307    3      1      
iter:  20  01:44:38  -3.99  -4.16  -621.174316    3      1      
iter:  21  01:46:32  -3.89  -4.21  -621.175212    3      1      
iter:  22  01:48:27  -4.29  -4.41  -621.174739    3      1      
iter:  23  01:50:22  -4.86  -4.48  -621.175045    3      1      
iter:  24  01:52:17  -4.94  -4.50  -621.174811    3      1      
iter:  25  01:54:11  -5.44  -4.60  -621.175039    3      1      
iter:  26  01:56:05  -4.57  -4.60  -621.174984    3      1      
iter:  27  01:57:58  -5.39  -4.68  -621.174885    3      1      
iter:  28  01:59:52  -5.40  -4.99  -621.174850    2      1      
iter:  29  02:01:46  -5.20  -4.95  -621.174933    3      1      
iter:  30  02:03:38  -6.12  -5.08  -621.174853    2      1      
iter:  31  02:05:25  -6.37  -5.21  -621.174921    2      1      
iter:  32  02:07:07  -5.73  -5.31  -621.174875    2      1      
iter:  33  02:08:51  -5.99  -5.22  -621.174913    3      1      
iter:  34  02:10:35  -6.68  -5.45  -621.174899    2      1      
iter:  35  02:12:19  -6.64  -5.54  -621.174881    2      1      
iter:  36  02:14:03  -7.84  -5.61  -621.174879    2      1      

Converged after 36 iterations.

Dipole moment: (-53.261103, -47.093344, -0.544201) |e|*Ang

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

Kinetic:       +674.085274
Potential:     -831.787907
External:        +0.000000
XC:            -495.373601
Entropy (-ST):   -0.518724
Local:          +32.160717
--------------------------
Free energy:   -621.434241
Extrapolated:  -621.174879

Fermi level: -7.25529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.42764    0.18857
  0   298     -7.34973    0.16000
  0   299     -7.14177    0.05404
  0   300     -6.10586    0.00000

  1   297     -7.42349    0.37474
  1   298     -7.40274    0.36166
  1   299     -7.20179    0.16416
  1   300     -5.87805    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00028    1.97248
  1 Ti   -0.00000    0.00070   -3.01074
  2 Ti    0.00000   -0.00084    3.25208
  3 O    -2.34209   -0.00017   -1.02158
  4 O     2.34209   -0.00017   -1.02158
  5 O     0.00000   -0.00703    0.67476
  6 O    -0.00000    0.00275   -1.95062
  7 Ti    0.00000   -0.00181    2.35845
  8 Ti   -0.00000    0.09713   -0.25806
  9 O    -0.65316    0.00948   -0.08665
 10 O     0.65316    0.00948   -0.08665
 11 O    -0.00000    0.01703   -1.23375
 12 O    -0.00000    0.00377    0.01457
 13 Ti   -0.00000    0.01326   -0.00488
 14 Ti    0.00000   -0.04820    0.01030
 15 O     0.02594    0.00676   -0.00917
 16 O    -0.02594    0.00676   -0.00917
 17 O    -0.00000    0.00718    0.01352
 18 O    -0.00000    0.02317    0.01864
 19 Ti   -0.00000    0.00169   -0.03278
 20 Ti   -0.00000    0.11430   -0.30570
 21 O    -0.07034    0.05745    0.14569
 22 O     0.07034    0.05745    0.14569
 23 O     0.00000   -0.01767    0.05209
 24 O    -0.00000    0.00095    1.96995
 25 Ti   -0.00000    0.00106   -2.99413
 26 Ti    0.00000   -0.00005    3.25072
 27 O    -2.34174    0.00041   -1.02128
 28 O     2.34174    0.00041   -1.02128
 29 O    -0.00000    0.00567    0.65325
 30 O    -0.00000    0.00278   -1.94892
 31 Ti   -0.00000    0.01115    2.37427
 32 Ti    0.00000   -0.03516   -0.24703
 33 O    -0.68817    0.00364   -0.06424
 34 O     0.68817    0.00364   -0.06424
 35 O    -0.00000    0.02485   -1.22763
 36 O     0.00000   -0.01661    0.02078
 37 Ti    0.00000   -0.00330    0.00145
 38 Ti   -0.00000    0.00941    0.00197
 39 O     0.00046    0.00194   -0.00597
 40 O    -0.00046    0.00194   -0.00597
 41 O     0.00000   -0.00570    0.02771
 42 O     0.00000   -0.00110    0.02404
 43 Ti    0.00000   -0.02317   -0.11236
 44 Ti   -0.00000    0.39245    0.40541
 45 O     0.02150    0.18334   -0.08527
 46 O    -0.02150    0.18334   -0.08527
 47 O    -0.00000    0.00423    0.03785
 48 O    -0.00000    0.00087    1.97305
 49 Ti    0.00000   -0.00333   -2.99714
 50 Ti   -0.00000    0.00147    3.25127
 51 O    -2.34173   -0.00014   -1.02118
 52 O     2.34173   -0.00014   -1.02118
 53 O    -0.00000    0.01516    0.67846
 54 O    -0.00000    0.00030   -1.94972
 55 Ti    0.00000   -0.00455    2.37556
 56 Ti    0.00000   -0.05844   -0.32211
 57 O    -0.69120    0.02731   -0.05603
 58 O     0.69120    0.02731   -0.05603
 59 O    -0.00000    0.04070   -1.25164
 60 O    -0.00000    0.02450    0.00796
 61 Ti    0.00000   -0.00261   -0.01910
 62 Ti   -0.00000    0.02633   -0.05536
 63 O     0.01827    0.01767   -0.00141
 64 O    -0.01827    0.01767   -0.00141
 65 O     0.00000   -0.01255    0.09024
 66 O     0.00000   -0.02989    0.03564
 67 Ti   -0.00000    0.04180   -0.02932
 68 Ti   -0.00000    0.03736   -0.08259
 69 O    -0.06093   -0.14667   -0.04746
 70 O     0.06093   -0.14667   -0.04746
 71 O     0.00000   -0.00226   -0.02976
 72 O    -0.00000    0.25539    0.25886
 73 N     0.00000   -0.59203    0.19562
 74 O    -0.00000    0.13216   -0.68443
 75 N     0.00000   -0.48994    0.15265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.416951   26.112338    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.880621   25.015374    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.700897   23.663331    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.251910   23.939284    ( 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  02:18:26  -1.90   +inf  -621.207618    5      1      
iter:   2  02:20:25  -2.48  -3.22  -621.227906    3      1      
iter:   3  02:22:24  -2.80  -3.11  -621.209973    3      1      
iter:   4  02:24:25  -2.88  -3.48  -621.213849    3      1      
iter:   5  02:26:24  -3.04  -3.40  -621.191070    4      1      
iter:   6  02:28:24  -2.71  -3.64  -621.189164    4      1      
iter:   7  02:30:25  -3.23  -3.72  -621.191288    3      1      
iter:   8  02:32:24  -2.98  -3.90  -621.190552    3      1      
iter:   9  02:34:23  -3.39  -3.99  -621.191995    3      1      
iter:  10  02:36:23  -3.78  -4.09  -621.191872    3      1      
iter:  11  02:38:22  -4.01  -4.14  -621.191862    2      1      
iter:  12  02:40:21  -3.94  -4.15  -621.192447    2      1      
iter:  13  02:42:20  -4.71  -4.08  -621.191463    3      1      
iter:  14  02:44:19  -4.73  -4.14  -621.192407    3      1      
iter:  15  02:46:19  -4.16  -4.25  -621.191239    3      1      
iter:  16  02:48:19  -5.08  -4.37  -621.191702    3      1      
iter:  17  02:50:18  -5.44  -4.62  -621.191960    2      1      
iter:  18  02:52:19  -5.43  -4.69  -621.191820    2      1      
iter:  19  02:54:18  -6.16  -4.84  -621.191704    2      1      
iter:  20  02:56:17  -5.97  -4.81  -621.191922    2      1      
iter:  21  02:58:17  -6.49  -4.92  -621.191855    2      1      
iter:  22  03:00:13  -5.63  -5.06  -621.191723    3      1      
iter:  23  03:02:12  -6.15  -4.97  -621.191782    2      1      
iter:  24  03:04:11  -5.89  -5.22  -621.191841    2      1      
iter:  25  03:06:08  -6.19  -5.24  -621.191806    3      1      
iter:  26  03:08:07  -7.13  -5.50  -621.191777    2      1      
iter:  27  03:10:06  -7.62  -5.43  -621.191818    2      1      

Converged after 27 iterations.

Dipole moment: (-53.261164, -47.082540, -0.546435) |e|*Ang

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

Kinetic:       +673.396851
Potential:     -831.264104
External:        +0.000000
XC:            -495.219433
Entropy (-ST):   -0.518797
Local:          +32.154267
--------------------------
Free energy:   -621.451216
Extrapolated:  -621.191818

Fermi level: -7.25733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.42838    0.18820
  0   298     -7.35171    0.15997
  0   299     -7.14384    0.05406
  0   300     -6.10789    0.00000

  1   297     -7.42419    0.37396
  1   298     -7.40490    0.36175
  1   299     -7.20389    0.16422
  1   300     -5.88008    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00027    1.97276
  1 Ti   -0.00000    0.00068   -3.01061
  2 Ti    0.00000   -0.00087    3.25210
  3 O    -2.34207   -0.00017   -1.02149
  4 O     2.34207   -0.00017   -1.02149
  5 O     0.00000   -0.00704    0.67488
  6 O    -0.00000    0.00276   -1.95060
  7 Ti    0.00000   -0.00194    2.35838
  8 Ti   -0.00000    0.09699   -0.25835
  9 O    -0.65320    0.00947   -0.08661
 10 O     0.65320    0.00947   -0.08661
 11 O    -0.00000    0.01699   -1.23385
 12 O    -0.00000    0.00370    0.01492
 13 Ti   -0.00000    0.01131   -0.00547
 14 Ti    0.00000   -0.04821    0.01023
 15 O     0.02634    0.00704   -0.00927
 16 O    -0.02634    0.00704   -0.00927
 17 O    -0.00000    0.00865    0.01883
 18 O    -0.00000    0.02385    0.01875
 19 Ti   -0.00000    0.00196   -0.03154
 20 Ti   -0.00000    0.10400   -0.31953
 21 O    -0.07205    0.05985    0.14540
 22 O     0.07205    0.05985    0.14540
 23 O     0.00000   -0.01597    0.04825
 24 O    -0.00000    0.00094    1.97022
 25 Ti   -0.00000    0.00107   -2.99404
 26 Ti    0.00000   -0.00004    3.25072
 27 O    -2.34172    0.00041   -1.02122
 28 O     2.34172    0.00041   -1.02122
 29 O    -0.00000    0.00566    0.65331
 30 O    -0.00000    0.00277   -1.94891
 31 Ti   -0.00000    0.01104    2.37404
 32 Ti    0.00000   -0.03504   -0.24720
 33 O    -0.68819    0.00362   -0.06430
 34 O     0.68819    0.00362   -0.06430
 35 O    -0.00000    0.02487   -1.22783
 36 O     0.00000   -0.01681    0.02088
 37 Ti    0.00000   -0.00155    0.00038
 38 Ti   -0.00000    0.00992    0.00371
 39 O     0.00096    0.00163   -0.00591
 40 O    -0.00096    0.00163   -0.00591
 41 O     0.00000   -0.00636    0.02776
 42 O     0.00000   -0.00229    0.02360
 43 Ti    0.00000   -0.02252   -0.10788
 44 Ti   -0.00000    0.37611    0.41133
 45 O     0.00413    0.17527   -0.06447
 46 O    -0.00413    0.17527   -0.06447
 47 O    -0.00000    0.00330    0.03593
 48 O    -0.00000    0.00086    1.97333
 49 Ti    0.00000   -0.00332   -2.99700
 50 Ti   -0.00000    0.00148    3.25132
 51 O    -2.34171   -0.00014   -1.02111
 52 O     2.34171   -0.00014   -1.02111
 53 O    -0.00000    0.01517    0.67853
 54 O    -0.00000    0.00031   -1.94970
 55 Ti    0.00000   -0.00432    2.37548
 56 Ti    0.00000   -0.05841   -0.32226
 57 O    -0.69125    0.02734   -0.05601
 58 O     0.69125    0.02734   -0.05601
 59 O    -0.00000    0.04071   -1.25177
 60 O    -0.00000    0.02491    0.00813
 61 Ti    0.00000   -0.00207   -0.01846
 62 Ti   -0.00000    0.02588   -0.05379
 63 O     0.01858    0.01768   -0.00157
 64 O    -0.01858    0.01768   -0.00157
 65 O     0.00000   -0.01226    0.08969
 66 O     0.00000   -0.02956    0.03453
 67 Ti   -0.00000    0.04139   -0.02969
 68 Ti   -0.00000    0.03650   -0.08310
 69 O    -0.06458   -0.14750   -0.04100
 70 O     0.06458   -0.14750   -0.04100
 71 O     0.00000   -0.00267   -0.03062
 72 O    -0.00000    0.37626    0.11371
 73 N     0.00000   -0.67547    0.12824
 74 O    -0.00000    0.08233   -0.69586
 75 N     0.00000   -0.52906    0.37685

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.432179   26.149326    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.887259   25.047916    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.691530   23.661531    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.249974   23.968024    ( 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  03:25:09  -1.91   +inf  -621.236061    4      1      
iter:   2  03:27:07  -2.54  -3.18  -621.229455    3      1      
iter:   3  03:29:04  -2.83  -2.95  -621.229562    3      1      
iter:   4  03:31:01  -2.94  -3.47  -621.234806    3      1      
iter:   5  03:32:56  -3.23  -3.39  -621.210284    4      1      
iter:   6  03:34:52  -2.63  -3.51  -621.208098    4      1      
iter:   7  03:36:46  -3.57  -3.60  -621.211105    3      1      
iter:   8  03:38:41  -3.34  -3.87  -621.211622    3      1      
iter:   9  03:40:35  -3.39  -3.92  -621.211401    2      1      
iter:  10  03:42:31  -3.97  -4.10  -621.211680    3      1      
iter:  11  03:44:26  -4.61  -4.12  -621.211250    3      1      
iter:  12  03:46:23  -4.33  -4.31  -621.211797    3      1      
iter:  13  03:48:19  -4.01  -4.29  -621.211586    3      1      
iter:  14  03:50:13  -4.48  -4.40  -621.211492    2      1      
iter:  15  03:52:06  -5.05  -4.38  -621.211338    3      1      
iter:  16  03:54:00  -5.00  -4.45  -621.211487    2      1      
iter:  17  03:55:53  -5.52  -4.39  -621.210841    3      1      
iter:  18  03:57:49  -4.91  -4.30  -621.211311    3      1      
iter:  19  03:59:44  -4.96  -4.35  -621.211187    3      1      
iter:  20  04:01:39  -5.87  -4.38  -621.211376    2      1      
iter:  21  04:03:34  -4.37  -4.33  -621.211431    3      1      
iter:  22  04:05:30  -4.68  -4.39  -621.211221    3      1      
iter:  23  04:07:24  -5.76  -4.71  -621.211150    3      1      
iter:  24  04:09:20  -5.47  -4.85  -621.211118    3      1      
iter:  25  04:11:16  -6.17  -4.92  -621.211285    3      1      
iter:  26  04:13:11  -5.47  -4.91  -621.211000    3      1      
iter:  27  04:15:05  -6.00  -4.97  -621.211163    2      1      
iter:  28  04:16:58  -6.44  -5.22  -621.211146    2      1      
iter:  29  04:18:47  -6.92  -5.29  -621.211147    2      1      
iter:  30  04:20:29  -7.02  -5.34  -621.211165    2      1      
iter:  31  04:22:11  -7.53  -5.44  -621.211157    2      1      

Converged after 31 iterations.

Dipole moment: (-53.261105, -47.071311, -0.549194) |e|*Ang

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

Kinetic:       +673.263936
Potential:     -831.174055
External:        +0.000000
XC:            -495.188694
Entropy (-ST):   -0.518771
Local:          +32.147041
--------------------------
Free energy:   -621.470543
Extrapolated:  -621.211157

Fermi level: -7.25991

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.43088    0.18818
  0   298     -7.35334    0.15954
  0   299     -7.14606    0.05391
  0   300     -6.11043    0.00000

  1   297     -7.42664    0.37387
  1   298     -7.40717    0.36153
  1   299     -7.20608    0.16381
  1   300     -5.88262    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00028    1.97271
  1 Ti   -0.00000    0.00066   -3.01077
  2 Ti    0.00000   -0.00086    3.25194
  3 O    -2.34204   -0.00017   -1.02159
  4 O     2.34204   -0.00017   -1.02159
  5 O     0.00000   -0.00704    0.67472
  6 O    -0.00000    0.00275   -1.95064
  7 Ti    0.00000   -0.00189    2.35836
  8 Ti   -0.00000    0.09706   -0.25812
  9 O    -0.65315    0.00949   -0.08664
 10 O     0.65315    0.00949   -0.08664
 11 O    -0.00000    0.01699   -1.23394
 12 O    -0.00000    0.00376    0.01479
 13 Ti   -0.00000    0.00991   -0.00513
 14 Ti    0.00000   -0.04820    0.01059
 15 O     0.02653    0.00741   -0.00949
 16 O    -0.02653    0.00741   -0.00949
 17 O    -0.00000    0.00976    0.02126
 18 O    -0.00000    0.02399    0.01765
 19 Ti   -0.00000    0.00174   -0.02920
 20 Ti   -0.00000    0.09885   -0.32784
 21 O    -0.07205    0.06247    0.14627
 22 O     0.07205    0.06247    0.14627
 23 O     0.00000   -0.01563    0.04682
 24 O    -0.00000    0.00095    1.97016
 25 Ti   -0.00000    0.00110   -2.99417
 26 Ti    0.00000   -0.00004    3.25057
 27 O    -2.34169    0.00041   -1.02131
 28 O     2.34169    0.00041   -1.02131
 29 O    -0.00000    0.00565    0.65308
 30 O    -0.00000    0.00278   -1.94895
 31 Ti   -0.00000    0.01108    2.37406
 32 Ti    0.00000   -0.03508   -0.24679
 33 O    -0.68812    0.00360   -0.06432
 34 O     0.68812    0.00360   -0.06432
 35 O    -0.00000    0.02486   -1.22798
 36 O     0.00000   -0.01710    0.02016
 37 Ti    0.00000    0.00002    0.00031
 38 Ti   -0.00000    0.01014    0.00524
 39 O     0.00120    0.00132   -0.00604
 40 O    -0.00120    0.00132   -0.00604
 41 O     0.00000   -0.00703    0.02526
 42 O     0.00000   -0.00345    0.02187
 43 Ti    0.00000   -0.02091   -0.10223
 44 Ti   -0.00000    0.35290    0.35182
 45 O    -0.00647    0.15965   -0.04710
 46 O     0.00647    0.15965   -0.04710
 47 O    -0.00000    0.00242    0.03466
 48 O    -0.00000    0.00087    1.97327
 49 Ti    0.00000   -0.00333   -2.99713
 50 Ti   -0.00000    0.00148    3.25115
 51 O    -2.34168   -0.00014   -1.02120
 52 O     2.34168   -0.00014   -1.02120
 53 O    -0.00000    0.01519    0.67834
 54 O    -0.00000    0.00030   -1.94973
 55 Ti    0.00000   -0.00441    2.37547
 56 Ti    0.00000   -0.05844   -0.32203
 57 O    -0.69118    0.02735   -0.05605
 58 O     0.69118    0.02735   -0.05605
 59 O    -0.00000    0.04071   -1.25195
 60 O    -0.00000    0.02533    0.00764
 61 Ti    0.00000   -0.00198   -0.01662
 62 Ti   -0.00000    0.02566   -0.05197
 63 O     0.01862    0.01759   -0.00189
 64 O    -0.01862    0.01759   -0.00189
 65 O     0.00000   -0.01175    0.08686
 66 O     0.00000   -0.02864    0.03218
 67 Ti   -0.00000    0.04023   -0.02904
 68 Ti   -0.00000    0.03013   -0.08035
 69 O    -0.06211   -0.13991   -0.03775
 70 O     0.06211   -0.13991   -0.03775
 71 O     0.00000   -0.00160   -0.02925
 72 O    -0.00000    0.33369    0.06621
 73 N     0.00000   -0.66433    0.08438
 74 O    -0.00000    0.15101   -0.64443
 75 N     0.00000   -0.53506    0.38835

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.446301   26.186750    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.893502   25.081125    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.681357   23.659226    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.248373   23.997523    ( 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  04:26:28  -1.90   +inf  -621.254225    4      1      
iter:   2  04:28:23  -2.52  -3.17  -621.247578    3      1      
iter:   3  04:30:17  -2.81  -2.94  -621.247483    3      1      
iter:   4  04:32:12  -2.90  -3.45  -621.253528    3      1      
iter:   5  04:34:08  -3.14  -3.37  -621.225733    4      1      
iter:   6  04:36:03  -2.64  -3.49  -621.224215    4      1      
iter:   7  04:37:58  -3.50  -3.59  -621.227293    3      1      
iter:   8  04:39:53  -3.25  -3.86  -621.227991    3      1      
iter:   9  04:41:47  -3.37  -3.91  -621.227862    2      1      
iter:  10  04:43:42  -3.89  -4.07  -621.228157    3      1      
iter:  11  04:45:36  -4.55  -4.10  -621.227569    3      1      
iter:  12  04:47:31  -4.56  -4.31  -621.228144    3      1      
iter:  13  04:49:25  -4.06  -4.29  -621.227898    3      1      
iter:  14  04:51:20  -4.65  -4.45  -621.227897    3      1      
iter:  15  04:53:15  -5.20  -4.42  -621.227572    3      1      
iter:  16  04:55:11  -5.30  -4.49  -621.227581    3      1      
iter:  17  04:57:07  -4.87  -4.54  -621.227381    3      1      
iter:  18  04:59:02  -5.72  -4.66  -621.227795    3      1      
iter:  19  05:00:57  -6.19  -4.69  -621.227674    2      1      
iter:  20  05:02:52  -6.45  -4.81  -621.227653    2      1      
iter:  21  05:04:48  -6.57  -4.86  -621.227608    3      1      
iter:  22  05:06:43  -6.46  -5.07  -621.227464    2      1      
iter:  23  05:08:38  -6.68  -4.96  -621.227596    2      1      
iter:  24  05:10:34  -6.84  -5.23  -621.227555    2      1      
iter:  25  05:12:28  -7.13  -5.27  -621.227592    2      1      
iter:  26  05:14:22  -7.59  -5.43  -621.227594    2      1      

Converged after 26 iterations.

Dipole moment: (-53.261034, -47.061427, -0.551260) |e|*Ang

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

Kinetic:       +673.177519
Potential:     -831.133338
External:        +0.000000
XC:            -495.159589
Entropy (-ST):   -0.518727
Local:          +32.147176
--------------------------
Free energy:   -621.486958
Extrapolated:  -621.227594

Fermi level: -7.26181

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.43296    0.18823
  0   298     -7.35412    0.15904
  0   299     -7.14749    0.05372
  0   300     -6.11234    0.00000

  1   297     -7.42865    0.37393
  1   298     -7.40867    0.36126
  1   299     -7.20748    0.16329
  1   300     -5.88453    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00028    1.97275
  1 Ti   -0.00000    0.00064   -3.01069
  2 Ti    0.00000   -0.00086    3.25184
  3 O    -2.34203   -0.00016   -1.02156
  4 O     2.34203   -0.00016   -1.02156
  5 O     0.00000   -0.00704    0.67478
  6 O    -0.00000    0.00276   -1.95062
  7 Ti    0.00000   -0.00193    2.35843
  8 Ti   -0.00000    0.09705   -0.25790
  9 O    -0.65311    0.00949   -0.08664
 10 O     0.65311    0.00949   -0.08664
 11 O    -0.00000    0.01696   -1.23402
 12 O    -0.00000    0.00380    0.01459
 13 Ti   -0.00000    0.00827   -0.00452
 14 Ti    0.00000   -0.04819    0.01114
 15 O     0.02673    0.00771   -0.00956
 16 O    -0.02673    0.00771   -0.00956
 17 O    -0.00000    0.01093    0.02378
 18 O    -0.00000    0.02406    0.01675
 19 Ti   -0.00000    0.00250   -0.02823
 20 Ti   -0.00000    0.09533   -0.33870
 21 O    -0.07194    0.06486    0.14702
 22 O     0.07194    0.06486    0.14702
 23 O     0.00000   -0.01588    0.04476
 24 O    -0.00000    0.00094    1.97020
 25 Ti   -0.00000    0.00112   -2.99410
 26 Ti    0.00000   -0.00003    3.25047
 27 O    -2.34168    0.00041   -1.02128
 28 O     2.34168    0.00041   -1.02128
 29 O    -0.00000    0.00564    0.65306
 30 O    -0.00000    0.00277   -1.94893
 31 Ti   -0.00000    0.01109    2.37410
 32 Ti    0.00000   -0.03503   -0.24636
 33 O    -0.68805    0.00358   -0.06434
 34 O     0.68805    0.00358   -0.06434
 35 O    -0.00000    0.02487   -1.22812
 36 O     0.00000   -0.01735    0.01934
 37 Ti   -0.00000    0.00178    0.00086
 38 Ti   -0.00000    0.01046    0.00712
 39 O     0.00141    0.00102   -0.00605
 40 O    -0.00141    0.00102   -0.00605
 41 O     0.00000   -0.00771    0.02264
 42 O     0.00000   -0.00448    0.02022
 43 Ti    0.00000   -0.01893   -0.09765
 44 Ti   -0.00000    0.32793    0.28154
 45 O    -0.01541    0.14320   -0.03129
 46 O     0.01541    0.14320   -0.03129
 47 O    -0.00000    0.00191    0.03291
 48 O    -0.00000    0.00087    1.97330
 49 Ti    0.00000   -0.00333   -2.99703
 50 Ti   -0.00000    0.00147    3.25105
 51 O    -2.34168   -0.00014   -1.02118
 52 O     2.34168   -0.00014   -1.02118
 53 O    -0.00000    0.01519    0.67835
 54 O    -0.00000    0.00031   -1.94972
 55 Ti    0.00000   -0.00438    2.37555
 56 Ti    0.00000   -0.05846   -0.32174
 57 O    -0.69114    0.02736   -0.05606
 58 O     0.69114    0.02736   -0.05606
 59 O    -0.00000    0.04072   -1.25206
 60 O    -0.00000    0.02572    0.00721
 61 Ti    0.00000   -0.00180   -0.01438
 62 Ti   -0.00000    0.02535   -0.04986
 63 O     0.01864    0.01756   -0.00207
 64 O    -0.01864    0.01756   -0.00207
 65 O     0.00000   -0.01117    0.08391
 66 O     0.00000   -0.02769    0.02980
 67 Ti   -0.00000    0.03772   -0.02941
 68 Ti   -0.00000    0.02273   -0.07831
 69 O    -0.05877   -0.13063   -0.03446
 70 O     0.05877   -0.13063   -0.03446
 71 O     0.00000   -0.00045   -0.02818
 72 O    -0.00000    0.38304    0.05651
 73 N     0.00000   -0.60883   -0.01481
 74 O    -0.00000    0.21962   -0.59485
 75 N     0.00000   -0.54251    0.45776

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.462901   26.223143    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.900302   25.113209    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.673586   23.653323    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.249270   24.028178    ( 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  05:33:42  -1.91   +inf  -621.315153    4      1      
iter:   2  05:35:38  -2.49  -2.86  -621.331320    4      1      
iter:   3  05:37:34  -2.82  -2.67  -621.275817    4      1      
iter:   4  05:39:28  -3.10  -3.17  -621.262208    4      1      
iter:   5  05:41:22  -2.56  -3.37  -621.289695    4      1      
iter:   6  05:43:14  -2.76  -3.08  -621.238322    5      1      
iter:   7  05:45:08  -2.84  -3.51  -621.244725    3      1      
iter:   8  05:47:01  -2.82  -3.55  -621.242777    3      1      
iter:   9  05:48:55  -3.50  -3.88  -621.240958    3      1      
iter:  10  05:50:48  -3.31  -3.84  -621.243779    3      1      
iter:  11  05:52:44  -3.92  -4.00  -621.243168    3      1      
iter:  12  05:54:38  -4.43  -4.11  -621.243307    3      1      
iter:  13  05:56:31  -4.41  -4.17  -621.242333    3      1      
iter:  14  05:58:25  -4.33  -4.11  -621.242846    3      1      
iter:  15  06:00:19  -4.75  -4.35  -621.243456    3      1      
iter:  16  06:02:12  -5.19  -4.54  -621.243458    3      1      
iter:  17  06:04:05  -5.74  -4.56  -621.243448    2      1      
iter:  18  06:05:58  -5.88  -4.59  -621.243412    2      1      
iter:  19  06:07:51  -5.49  -4.69  -621.243389    3      1      
iter:  20  06:09:45  -5.48  -4.73  -621.243484    3      1      
iter:  21  06:11:40  -6.05  -4.78  -621.243251    3      1      
iter:  22  06:13:34  -5.41  -4.80  -621.243531    3      1      
iter:  23  06:15:27  -5.61  -4.79  -621.243460    3      1      
iter:  24  06:17:21  -5.84  -4.94  -621.243338    2      1      
iter:  25  06:19:15  -5.76  -5.21  -621.243290    3      1      
iter:  26  06:21:01  -6.27  -5.12  -621.243371    3      1      
iter:  27  06:22:45  -6.70  -5.30  -621.243355    2      1      
iter:  28  06:24:29  -7.03  -5.36  -621.243377    2      1      
iter:  29  06:26:12  -6.94  -5.42  -621.243354    2      1      
iter:  30  06:27:55  -6.42  -5.50  -621.243367    2      1      
iter:  31  06:29:38  -7.01  -5.50  -621.243352    2      1      
iter:  32  06:31:20  -6.81  -5.56  -621.243354    2      1      
iter:  33  06:33:04  -7.49  -5.75  -621.243353    2      1      

Converged after 33 iterations.

Dipole moment: (-53.260822, -47.049697, -0.556756) |e|*Ang

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

Kinetic:       +673.618865
Potential:     -831.512057
External:        +0.000000
XC:            -495.240192
Entropy (-ST):   -0.518605
Local:          +32.149332
--------------------------
Free energy:   -621.502656
Extrapolated:  -621.243353

Fermi level: -7.26697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.44016    0.18881
  0   298     -7.35704    0.15802
  0   299     -7.15170    0.05333
  0   300     -6.11735    0.00000

  1   297     -7.43573    0.37507
  1   298     -7.41282    0.36058
  1   299     -7.21157    0.16220
  1   300     -5.88955    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00028    1.97267
  1 Ti   -0.00000    0.00063   -3.01050
  2 Ti    0.00000   -0.00086    3.25175
  3 O    -2.34195   -0.00016   -1.02151
  4 O     2.34195   -0.00016   -1.02151
  5 O     0.00000   -0.00704    0.67465
  6 O    -0.00000    0.00275   -1.95066
  7 Ti    0.00000   -0.00194    2.35829
  8 Ti   -0.00000    0.09709   -0.25749
  9 O    -0.65299    0.00950   -0.08671
 10 O     0.65299    0.00950   -0.08671
 11 O    -0.00000    0.01695   -1.23397
 12 O    -0.00000    0.00386    0.01399
 13 Ti   -0.00000    0.00678   -0.00328
 14 Ti    0.00000   -0.04821    0.01173
 15 O     0.02672    0.00802   -0.00982
 16 O    -0.02672    0.00802   -0.00982
 17 O    -0.00000    0.01161    0.02340
 18 O    -0.00000    0.02386    0.01437
 19 Ti   -0.00000    0.00313   -0.02652
 20 Ti   -0.00000    0.09775   -0.34454
 21 O    -0.07038    0.06781    0.14874
 22 O     0.07038    0.06781    0.14874
 23 O     0.00000   -0.01694    0.04380
 24 O    -0.00000    0.00094    1.97011
 25 Ti   -0.00000    0.00114   -2.99388
 26 Ti    0.00000   -0.00003    3.25039
 27 O    -2.34160    0.00040   -1.02123
 28 O     2.34160    0.00040   -1.02123
 29 O    -0.00000    0.00563    0.65281
 30 O    -0.00000    0.00277   -1.94898
 31 Ti   -0.00000    0.01110    2.37397
 32 Ti    0.00000   -0.03503   -0.24568
 33 O    -0.68792    0.00354   -0.06441
 34 O     0.68792    0.00354   -0.06441
 35 O    -0.00000    0.02485   -1.22814
 36 O     0.00000   -0.01759    0.01797
 37 Ti   -0.00000    0.00383    0.00230
 38 Ti   -0.00000    0.01078    0.00862
 39 O     0.00123    0.00083   -0.00618
 40 O    -0.00123    0.00083   -0.00618
 41 O     0.00000   -0.00826    0.01746
 42 O     0.00000   -0.00544    0.01720
 43 Ti    0.00000   -0.01621   -0.09232
 44 Ti   -0.00000    0.30029    0.13590
 45 O    -0.01730    0.11867   -0.01855
 46 O     0.01730    0.11867   -0.01855
 47 O    -0.00000    0.00105    0.03133
 48 O    -0.00000    0.00088    1.97321
 49 Ti    0.00000   -0.00333   -2.99680
 50 Ti   -0.00000    0.00147    3.25097
 51 O    -2.34160   -0.00014   -1.02112
 52 O     2.34160   -0.00014   -1.02112
 53 O    -0.00000    0.01521    0.67820
 54 O    -0.00000    0.00032   -1.94976
 55 Ti    0.00000   -0.00438    2.37542
 56 Ti    0.00000   -0.05851   -0.32129
 57 O    -0.69102    0.02738   -0.05613
 58 O     0.69102    0.02738   -0.05613
 59 O    -0.00000    0.04072   -1.25207
 60 O    -0.00000    0.02604    0.00633
 61 Ti    0.00000   -0.00208   -0.01107
 62 Ti   -0.00000    0.02504   -0.04777
 63 O     0.01837    0.01746   -0.00237
 64 O    -0.01837    0.01746   -0.00237
 65 O     0.00000   -0.01044    0.07839
 66 O     0.00000   -0.02644    0.02623
 67 Ti   -0.00000    0.03429   -0.02929
 68 Ti   -0.00000    0.00973   -0.07230
 69 O    -0.04823   -0.11285   -0.03665
 70 O     0.04823   -0.11285   -0.03665
 71 O     0.00000    0.00198   -0.02588
 72 O    -0.00000    0.33987   -0.01450
 73 N     0.00000   -0.59276    0.01623
 74 O    -0.00000    0.21303   -0.45759
 75 N     0.00000   -0.56594    0.35364

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.479079   26.259726    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.906740   25.147084    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.663451   23.646890    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.249478   24.060331    ( 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  06:37:22  -1.89   +inf  -621.358846    4      1      
iter:   2  06:39:18  -2.45  -2.77  -621.380210    4      1      
iter:   3  06:41:15  -2.80  -2.61  -621.297823    4      1      
iter:   4  06:43:10  -3.12  -3.07  -621.277196    4      1      
iter:   5  06:45:05  -2.64  -3.31  -621.306632    4      1      
iter:   6  06:47:02  -2.90  -3.02  -621.253956    5      1      
iter:   7  06:48:58  -2.80  -3.54  -621.261994    3      1      
iter:   8  06:50:53  -2.68  -3.39  -621.257044    4      1      
iter:   9  06:52:47  -3.44  -3.81  -621.254722    3      1      
iter:  10  06:54:40  -3.23  -3.82  -621.257338    3      1      
iter:  11  06:56:34  -3.86  -4.00  -621.256902    3      1      
iter:  12  06:58:28  -4.42  -4.07  -621.256971    3      1      
iter:  13  07:00:23  -3.89  -4.13  -621.255629    3      1      
iter:  14  07:02:19  -3.56  -3.97  -621.257080    3      1      
iter:  15  07:04:12  -4.39  -4.17  -621.257214    3      1      
iter:  16  07:06:06  -4.38  -4.30  -621.257030    3      1      
iter:  17  07:07:58  -4.39  -4.44  -621.257162    3      1      
iter:  18  07:09:51  -3.96  -4.39  -621.257446    3      1      
iter:  19  07:11:44  -4.92  -4.31  -621.257229    3      1      
iter:  20  07:13:37  -4.41  -4.38  -621.257325    3      1      
iter:  21  07:15:30  -4.89  -4.29  -621.256822    3      1      
iter:  22  07:17:24  -5.07  -4.46  -621.257255    3      1      
iter:  23  07:19:16  -4.51  -4.58  -621.257163    3      1      
iter:  24  07:21:09  -5.17  -4.69  -621.257191    2      1      
iter:  25  07:22:55  -5.43  -4.69  -621.257083    2      1      
iter:  26  07:24:38  -5.93  -4.71  -621.257057    2      1      
iter:  27  07:26:22  -6.26  -4.75  -621.257118    3      1      
iter:  28  07:28:06  -5.89  -4.76  -621.257109    2      1      
iter:  29  07:29:50  -5.14  -4.80  -621.257057    3      1      
iter:  30  07:31:35  -4.82  -4.63  -621.257106    3      1      
iter:  31  07:33:19  -5.00  -5.03  -621.256980    2      1      
iter:  32  07:35:02  -5.25  -5.08  -621.257054    2      1      
iter:  33  07:36:45  -6.33  -5.14  -621.257038    3      1      
iter:  34  07:38:29  -5.94  -5.32  -621.257059    2      1      
iter:  35  07:40:12  -7.19  -5.42  -621.257067    2      1      
iter:  36  07:41:54  -5.94  -5.54  -621.257078    3      1      
iter:  37  07:43:31  -5.89  -5.33  -621.257064    3      1      
iter:  38  07:45:10  -6.81  -5.72  -621.257080    2      1      
iter:  39  07:46:47  -6.83  -5.68  -621.257065    2      1      
iter:  40  07:48:24  -6.44  -5.68  -621.257076    2      1      
iter:  41  07:50:03  -7.12  -5.70  -621.257070    2      1      
iter:  42  07:51:40  -6.79  -6.01  -621.257069    2      1      
iter:  43  07:53:20  -7.02  -6.02  -621.257063    2      1      
iter:  44  07:54:57  -7.86  -5.85  -621.257067    2      1      

Converged after 44 iterations.

Dipole moment: (-53.260575, -47.039477, -0.558983) |e|*Ang

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

Kinetic:       +674.227965
Potential:     -832.016930
External:        +0.000000
XC:            -495.360827
Entropy (-ST):   -0.518433
Local:          +32.151942
--------------------------
Free energy:   -621.516283
Extrapolated:  -621.257067

Fermi level: -7.26905

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.44449    0.18944
  0   298     -7.35665    0.15688
  0   299     -7.15272    0.05290
  0   300     -6.11937    0.00000

  1   297     -7.43993    0.37630
  1   298     -7.41379    0.35982
  1   299     -7.21247    0.16098
  1   300     -5.89156    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97267
  1 Ti   -0.00000    0.00061   -3.01031
  2 Ti    0.00000   -0.00086    3.25178
  3 O    -2.34191   -0.00016   -1.02146
  4 O     2.34191   -0.00016   -1.02146
  5 O     0.00000   -0.00704    0.67442
  6 O    -0.00000    0.00274   -1.95069
  7 Ti    0.00000   -0.00194    2.35823
  8 Ti   -0.00000    0.09713   -0.25700
  9 O    -0.65287    0.00951   -0.08677
 10 O     0.65287    0.00951   -0.08677
 11 O    -0.00000    0.01693   -1.23397
 12 O    -0.00000    0.00396    0.01320
 13 Ti   -0.00000    0.00516   -0.00165
 14 Ti    0.00000   -0.04829    0.01241
 15 O     0.02669    0.00837   -0.01007
 16 O    -0.02669    0.00837   -0.01007
 17 O    -0.00000    0.01219    0.02223
 18 O    -0.00000    0.02349    0.01200
 19 Ti   -0.00000    0.00373   -0.02535
 20 Ti   -0.00000    0.10203   -0.34833
 21 O    -0.06842    0.07055    0.15050
 22 O     0.06842    0.07055    0.15050
 23 O     0.00000   -0.01833    0.04290
 24 O    -0.00000    0.00093    1.97010
 25 Ti   -0.00000    0.00117   -2.99367
 26 Ti    0.00000   -0.00003    3.25043
 27 O    -2.34156    0.00040   -1.02118
 28 O     2.34156    0.00040   -1.02118
 29 O    -0.00000    0.00561    0.65246
 30 O    -0.00000    0.00277   -1.94901
 31 Ti   -0.00000    0.01112    2.37391
 32 Ti    0.00000   -0.03501   -0.24489
 33 O    -0.68778    0.00351   -0.06449
 34 O     0.68778    0.00351   -0.06449
 35 O    -0.00000    0.02484   -1.22821
 36 O     0.00000   -0.01787    0.01629
 37 Ti   -0.00000    0.00598    0.00424
 38 Ti   -0.00000    0.01117    0.01041
 39 O     0.00103    0.00059   -0.00634
 40 O    -0.00103    0.00059   -0.00634
 41 O     0.00000   -0.00889    0.01171
 42 O     0.00000   -0.00646    0.01397
 43 Ti    0.00000   -0.01283   -0.08695
 44 Ti   -0.00000    0.26710   -0.03159
 45 O    -0.01729    0.09227   -0.00786
 46 O     0.01729    0.09227   -0.00786
 47 O     0.00000    0.00029    0.02966
 48 O    -0.00000    0.00088    1.97321
 49 Ti    0.00000   -0.00333   -2.99657
 50 Ti   -0.00000    0.00147    3.25100
 51 O    -2.34156   -0.00014   -1.02107
 52 O     2.34156   -0.00014   -1.02107
 53 O    -0.00000    0.01522    0.67794
 54 O    -0.00000    0.00032   -1.94980
 55 Ti    0.00000   -0.00440    2.37537
 56 Ti    0.00000   -0.05855   -0.32074
 57 O    -0.69090    0.02741   -0.05620
 58 O     0.69090    0.02741   -0.05620
 59 O    -0.00000    0.04073   -1.25216
 60 O    -0.00000    0.02640    0.00527
 61 Ti    0.00000   -0.00229   -0.00718
 62 Ti   -0.00000    0.02471   -0.04511
 63 O     0.01805    0.01735   -0.00271
 64 O    -0.01805    0.01735   -0.00271
 65 O     0.00000   -0.00956    0.07229
 66 O     0.00000   -0.02490    0.02227
 67 Ti   -0.00000    0.03020   -0.02971
 68 Ti    0.00000   -0.00493   -0.06624
 69 O    -0.03675   -0.09254   -0.03811
 70 O     0.03675   -0.09254   -0.03811
 71 O    -0.00000    0.00483   -0.02345
 72 O    -0.00000    0.29203    0.06150
 73 N     0.00000   -0.58113   -0.01352
 74 O    -0.00000    0.23269   -0.29999
 75 N     0.00000   -0.57215    0.38314

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.494549   26.296613    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.911314   25.181924    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.651407   23.641408    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.250283   24.095214    ( 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  07:59:03  -1.87   +inf  -621.407720    4      1      
iter:   2  08:00:55  -2.41  -2.70  -621.424081    4      1      
iter:   3  08:02:44  -2.78  -2.58  -621.321494    4      1      
iter:   4  08:04:31  -3.11  -3.00  -621.293752    4      1      
iter:   5  08:06:19  -2.73  -3.25  -621.324007    4      1      
iter:   6  08:08:06  -2.99  -2.98  -621.269614    4      1      
iter:   7  08:09:54  -2.82  -3.58  -621.280470    3      1      
iter:   8  08:11:44  -2.58  -3.26  -621.271291    4      1      
iter:   9  08:13:32  -3.33  -3.72  -621.268829    3      1      
iter:  10  08:15:21  -3.33  -3.87  -621.270535    2      1      
iter:  11  08:17:10  -3.96  -3.99  -621.269678    3      1      
iter:  12  08:18:57  -4.36  -3.98  -621.269708    3      1      
iter:  13  08:20:46  -3.80  -4.03  -621.270539    3      1      
iter:  14  08:22:35  -4.28  -4.34  -621.270914    2      1      
iter:  15  08:24:24  -4.47  -4.33  -621.270429    2      1      
iter:  16  08:26:11  -4.39  -4.22  -621.270369    3      1      
iter:  17  08:28:00  -4.13  -4.17  -621.270667    3      1      
iter:  18  08:29:47  -4.30  -4.16  -621.270746    3      1      
iter:  19  08:31:36  -5.04  -4.11  -621.270625    2      1      
iter:  20  08:33:26  -4.31  -4.22  -621.270926    3      1      
iter:  21  08:35:13  -5.01  -4.37  -621.270545    2      1      
iter:  22  08:37:02  -4.49  -4.49  -621.270756    3      1      
iter:  23  08:38:50  -5.19  -4.52  -621.270523    3      1      
iter:  24  08:40:38  -5.29  -4.67  -621.270585    2      1      
iter:  25  08:42:25  -5.61  -4.77  -621.270718    2      1      
iter:  26  08:44:14  -6.15  -4.80  -621.270442    2      1      
iter:  27  08:46:02  -6.19  -4.88  -621.270637    2      1      
iter:  28  08:47:48  -6.33  -4.95  -621.270499    2      1      
iter:  29  08:49:37  -6.26  -5.07  -621.270561    2      1      
iter:  30  08:51:24  -6.56  -5.34  -621.270564    2      1      
iter:  31  08:53:13  -6.68  -5.42  -621.270550    1      1      
iter:  32  08:55:03  -6.82  -5.46  -621.270572    2      1      
iter:  33  08:56:45  -7.40  -5.50  -621.270568    2      1      

Converged after 33 iterations.

Dipole moment: (-53.260368, -47.030202, -0.561031) |e|*Ang

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

Kinetic:       +675.003538
Potential:     -832.639148
External:        +0.000000
XC:            -495.522942
Entropy (-ST):   -0.518305
Local:          +32.147136
--------------------------
Free energy:   -621.529720
Extrapolated:  -621.270568

Fermi level: -7.27095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.44725    0.18968
  0   298     -7.35634    0.15586
  0   299     -7.15369    0.05253
  0   300     -6.12123    0.00000

  1   297     -7.44353    0.37728
  1   298     -7.41472    0.35915
  1   299     -7.21334    0.15992
  1   300     -5.89343    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97266
  1 Ti   -0.00000    0.00059   -3.00996
  2 Ti    0.00000   -0.00086    3.25168
  3 O    -2.34187   -0.00016   -1.02148
  4 O     2.34187   -0.00016   -1.02148
  5 O     0.00000   -0.00705    0.67440
  6 O    -0.00000    0.00273   -1.95069
  7 Ti    0.00000   -0.00193    2.35833
  8 Ti   -0.00000    0.09718   -0.25639
  9 O    -0.65273    0.00952   -0.08680
 10 O     0.65273    0.00952   -0.08680
 11 O    -0.00000    0.01691   -1.23388
 12 O    -0.00000    0.00402    0.01257
 13 Ti   -0.00000    0.00341   -0.00030
 14 Ti    0.00000   -0.04842    0.01266
 15 O     0.02670    0.00883   -0.01030
 16 O    -0.02670    0.00883   -0.01030
 17 O    -0.00000    0.01303    0.02187
 18 O    -0.00000    0.02319    0.00991
 19 Ti   -0.00000    0.00364   -0.02476
 20 Ti   -0.00000    0.10446   -0.35430
 21 O    -0.06651    0.07309    0.15185
 22 O     0.06651    0.07309    0.15185
 23 O     0.00000   -0.01944    0.04237
 24 O    -0.00000    0.00093    1.97009
 25 Ti   -0.00000    0.00119   -2.99330
 26 Ti    0.00000   -0.00003    3.25032
 27 O    -2.34151    0.00040   -1.02120
 28 O     2.34151    0.00040   -1.02120
 29 O    -0.00000    0.00560    0.65232
 30 O    -0.00000    0.00277   -1.94902
 31 Ti   -0.00000    0.01114    2.37401
 32 Ti    0.00000   -0.03500   -0.24397
 33 O    -0.68762    0.00347   -0.06452
 34 O     0.68762    0.00347   -0.06452
 35 O    -0.00000    0.02484   -1.22821
 36 O     0.00000   -0.01817    0.01479
 37 Ti   -0.00000    0.00800    0.00570
 38 Ti   -0.00000    0.01158    0.01196
 39 O     0.00090    0.00030   -0.00645
 40 O    -0.00090    0.00030   -0.00645
 41 O     0.00000   -0.00979    0.00636
 42 O     0.00000   -0.00764    0.01106
 43 Ti    0.00000   -0.00912   -0.08192
 44 Ti   -0.00000    0.23352   -0.18792
 45 O    -0.01736    0.06807    0.00116
 46 O     0.01736    0.06807    0.00116
 47 O     0.00000   -0.00038    0.02822
 48 O    -0.00000    0.00089    1.97318
 49 Ti    0.00000   -0.00334   -2.99618
 50 Ti   -0.00000    0.00147    3.25089
 51 O    -2.34151   -0.00014   -1.02110
 52 O     2.34151   -0.00014   -1.02110
 53 O    -0.00000    0.01523    0.67787
 54 O    -0.00000    0.00033   -1.94980
 55 Ti    0.00000   -0.00443    2.37549
 56 Ti    0.00000   -0.05859   -0.32008
 57 O    -0.69075    0.02744   -0.05624
 58 O     0.69075    0.02744   -0.05624
 59 O    -0.00000    0.04073   -1.25219
 60 O    -0.00000    0.02681    0.00436
 61 Ti    0.00000   -0.00222   -0.00372
 62 Ti   -0.00000    0.02441   -0.04245
 63 O     0.01774    0.01717   -0.00304
 64 O    -0.01774    0.01717   -0.00304
 65 O     0.00000   -0.00865    0.06674
 66 O     0.00000   -0.02332    0.01836
 67 Ti   -0.00000    0.02657   -0.03017
 68 Ti    0.00000   -0.01851   -0.06154
 69 O    -0.02711   -0.07400   -0.03723
 70 O     0.02711   -0.07400   -0.03723
 71 O    -0.00000    0.00746   -0.02091
 72 O    -0.00000    0.24088    0.21495
 73 N     0.00000   -0.54797    0.01625
 74 O    -0.00000    0.26439   -0.15844
 75 N     0.00000   -0.54552    0.20889

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.509510   26.333710    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.916449   25.217381    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.639045   23.636153    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.250591   24.130336    ( 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  09:00:52  -1.88   +inf  -621.420403    4      1      
iter:   2  09:02:42  -2.42  -2.71  -621.434095    4      1      
iter:   3  09:04:31  -2.79  -2.59  -621.335747    4      1      
iter:   4  09:06:19  -3.11  -3.00  -621.308641    4      1      
iter:   5  09:08:08  -2.73  -3.25  -621.337728    4      1      
iter:   6  09:09:57  -2.95  -2.99  -621.282883    5      1      
iter:   7  09:11:47  -2.84  -3.54  -621.294161    3      1      
iter:   8  09:13:36  -2.59  -3.27  -621.285257    4      1      
iter:   9  09:15:25  -3.32  -3.74  -621.282738    3      1      
iter:  10  09:17:14  -3.29  -3.84  -621.284700    2      1      
iter:  11  09:19:00  -3.91  -4.00  -621.284043    3      1      
iter:  12  09:20:47  -4.34  -4.00  -621.284185    3      1      
iter:  13  09:22:36  -3.63  -4.04  -621.283851    3      1      
iter:  14  09:24:22  -3.87  -4.11  -621.285184    2      1      
iter:  15  09:26:10  -3.92  -4.33  -621.285064    2      1      
iter:  16  09:27:59  -4.23  -4.23  -621.285266    2      1      
iter:  17  09:29:47  -4.86  -4.25  -621.285156    2      1      
iter:  18  09:31:35  -5.21  -4.27  -621.285106    2      1      
iter:  19  09:33:23  -5.35  -4.28  -621.284344    3      1      
iter:  20  09:35:12  -4.38  -4.20  -621.284898    3      1      
iter:  21  09:37:01  -4.64  -4.45  -621.284183    2      1      
iter:  22  09:38:50  -5.30  -4.32  -621.284643    3      1      
iter:  23  09:40:39  -5.27  -4.48  -621.284835    3      1      
iter:  24  09:42:28  -4.78  -4.65  -621.284922    3      1      
iter:  25  09:44:18  -5.62  -4.73  -621.284809    2      1      
iter:  26  09:46:07  -5.88  -4.79  -621.284920    2      1      
iter:  27  09:47:56  -6.30  -4.81  -621.284722    2      1      
iter:  28  09:49:46  -6.09  -4.89  -621.284770    2      1      
iter:  29  09:51:34  -6.44  -5.03  -621.284800    2      1      
iter:  30  09:53:23  -6.72  -5.07  -621.284688    2      1      
iter:  31  09:55:04  -6.68  -5.05  -621.284800    2      1      
iter:  32  09:56:42  -7.11  -5.44  -621.284813    2      1      
iter:  33  09:58:21  -7.40  -5.46  -621.284821    2      1      

Converged after 33 iterations.

Dipole moment: (-53.260158, -47.021127, -0.563391) |e|*Ang

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

Kinetic:       +675.767515
Potential:     -833.247989
External:        +0.000000
XC:            -495.682358
Entropy (-ST):   -0.518158
Local:          +32.137091
--------------------------
Free energy:   -621.543900
Extrapolated:  -621.284821

Fermi level: -7.27310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.44934    0.18967
  0   298     -7.35630    0.15484
  0   299     -7.15490    0.05215
  0   300     -6.12337    0.00000

  1   297     -7.44751    0.37832
  1   298     -7.41586    0.35845
  1   299     -7.21444    0.15885
  1   300     -5.89557    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97274
  1 Ti   -0.00000    0.00057   -3.00989
  2 Ti    0.00000   -0.00086    3.25170
  3 O    -2.34190   -0.00016   -1.02145
  4 O     2.34190   -0.00016   -1.02145
  5 O     0.00000   -0.00704    0.67425
  6 O    -0.00000    0.00273   -1.95074
  7 Ti    0.00000   -0.00197    2.35824
  8 Ti   -0.00000    0.09721   -0.25598
  9 O    -0.65262    0.00953   -0.08687
 10 O     0.65262    0.00953   -0.08687
 11 O    -0.00000    0.01690   -1.23398
 12 O    -0.00000    0.00413    0.01186
 13 Ti   -0.00000    0.00186    0.00123
 14 Ti    0.00000   -0.04839    0.01341
 15 O     0.02670    0.00929   -0.01043
 16 O    -0.02670    0.00929   -0.01043
 17 O    -0.00000    0.01379    0.02168
 18 O    -0.00000    0.02315    0.00816
 19 Ti   -0.00000    0.00371   -0.02362
 20 Ti   -0.00000    0.10668   -0.36065
 21 O    -0.06491    0.07577    0.15332
 22 O     0.06491    0.07577    0.15332
 23 O     0.00000   -0.02059    0.04165
 24 O    -0.00000    0.00093    1.97016
 25 Ti   -0.00000    0.00121   -2.99321
 26 Ti    0.00000   -0.00003    3.25034
 27 O    -2.34155    0.00040   -1.02118
 28 O     2.34155    0.00040   -1.02118
 29 O    -0.00000    0.00558    0.65206
 30 O    -0.00000    0.00277   -1.94907
 31 Ti   -0.00000    0.01117    2.37391
 32 Ti    0.00000   -0.03495   -0.24327
 33 O    -0.68751    0.00344   -0.06462
 34 O     0.68751    0.00344   -0.06462
 35 O    -0.00000    0.02483   -1.22834
 36 O     0.00000   -0.01844    0.01333
 37 Ti   -0.00000    0.01019    0.00752
 38 Ti   -0.00000    0.01197    0.01411
 39 O     0.00078    0.00004   -0.00641
 40 O    -0.00078    0.00004   -0.00641
 41 O     0.00000   -0.01059    0.00121
 42 O     0.00000   -0.00888    0.00824
 43 Ti    0.00000   -0.00619   -0.07758
 44 Ti   -0.00000    0.20190   -0.33781
 45 O    -0.01687    0.04531    0.00898
 46 O     0.01687    0.04531    0.00898
 47 O     0.00000   -0.00092    0.02672
 48 O    -0.00000    0.00089    1.97325
 49 Ti    0.00000   -0.00333   -2.99607
 50 Ti   -0.00000    0.00147    3.25091
 51 O    -2.34155   -0.00014   -1.02107
 52 O     2.34155   -0.00014   -1.02107
 53 O    -0.00000    0.01525    0.67768
 54 O    -0.00000    0.00033   -1.94985
 55 Ti    0.00000   -0.00442    2.37545
 56 Ti    0.00000   -0.05866   -0.31957
 57 O    -0.69065    0.02746   -0.05631
 58 O     0.69065    0.02746   -0.05631
 59 O    -0.00000    0.04073   -1.25231
 60 O    -0.00000    0.02710    0.00337
 61 Ti    0.00000   -0.00249   -0.00005
 62 Ti   -0.00000    0.02399   -0.03965
 63 O     0.01755    0.01696   -0.00330
 64 O    -0.01755    0.01696   -0.00330
 65 O     0.00000   -0.00786    0.06137
 66 O     0.00000   -0.02190    0.01478
 67 Ti   -0.00000    0.02364   -0.03083
 68 Ti    0.00000   -0.03163   -0.05691
 69 O    -0.01810   -0.05641   -0.03592
 70 O     0.01810   -0.05641   -0.03592
 71 O    -0.00000    0.00996   -0.01849
 72 O    -0.00000    0.11916    0.33783
 73 N     0.00000   -0.49763   -0.02658
 74 O    -0.00000    0.34878    0.02873
 75 N     0.00000   -0.51739    0.06911

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.524396   26.366285    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.919653   25.249254    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.630925   23.627271    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.256613   24.166000    ( 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  10:02:24  -1.92   +inf  -621.523148    4      1      
iter:   2  10:04:13  -2.39  -2.59  -621.486900    4      1      
iter:   3  10:06:00  -2.79  -2.55  -621.361446    4      1      
iter:   4  10:07:46  -3.17  -2.89  -621.315517    4      1      
iter:   5  10:09:34  -3.19  -3.16  -621.328912    3      1      
iter:   6  10:11:21  -3.25  -3.04  -621.290074    4      1      
iter:   7  10:13:10  -3.16  -3.45  -621.330096    4      1      
iter:   8  10:15:00  -2.74  -2.94  -621.291240    4      1      
iter:   9  10:16:48  -3.50  -3.58  -621.287996    2      1      
iter:  10  10:18:37  -3.53  -3.79  -621.288033    2      1      
iter:  11  10:20:25  -3.40  -3.92  -621.287133    3      1      
iter:  12  10:22:13  -3.33  -3.89  -621.288922    2      1      
iter:  13  10:24:02  -3.12  -4.05  -621.290159    3      1      
iter:  14  10:25:48  -3.86  -3.87  -621.288675    3      1      
iter:  15  10:27:36  -3.84  -4.10  -621.288338    3      1      
iter:  16  10:29:25  -3.78  -4.20  -621.288255    3      1      
iter:  17  10:31:13  -4.75  -4.30  -621.288658    2      1      
iter:  18  10:33:01  -5.17  -4.35  -621.288106    2      1      
iter:  19  10:34:48  -4.88  -4.37  -621.288874    3      1      
iter:  20  10:36:37  -4.35  -4.49  -621.288612    3      1      
iter:  21  10:38:24  -4.98  -4.59  -621.288641    2      1      
iter:  22  10:40:11  -4.94  -4.58  -621.288714    2      1      
iter:  23  10:41:59  -5.38  -4.47  -621.288480    2      1      
iter:  24  10:43:45  -5.51  -4.53  -621.288430    2      1      
iter:  25  10:45:34  -4.87  -4.50  -621.288401    3      1      
iter:  26  10:47:21  -4.90  -4.37  -621.288341    3      1      
iter:  27  10:49:09  -4.27  -4.65  -621.288266    3      1      
iter:  28  10:50:58  -5.17  -4.69  -621.288558    3      1      
iter:  29  10:52:47  -5.58  -4.84  -621.288516    2      1      
iter:  30  10:54:36  -6.10  -4.90  -621.288462    2      1      
iter:  31  10:56:26  -6.07  -5.02  -621.288447    2      1      
iter:  32  10:58:08  -5.60  -5.08  -621.288474    3      1      
iter:  33  10:59:47  -6.22  -5.25  -621.288469    2      1      
iter:  34  11:01:23  -5.82  -5.23  -621.288456    2      1      
iter:  35  11:03:02  -6.80  -5.11  -621.288432    2      1      
iter:  36  11:04:41  -6.92  -5.12  -621.288493    2      1      
iter:  37  11:06:19  -7.39  -5.27  -621.288488    2      1      
iter:  38  11:07:57  -6.65  -5.28  -621.288490    2      1      
iter:  39  11:09:36  -6.32  -5.37  -621.288485    2      1      
iter:  40  11:11:16  -6.55  -5.45  -621.288462    2      1      
iter:  41  11:12:53  -7.24  -5.59  -621.288491    2      1      
iter:  42  11:14:31  -7.58  -5.62  -621.288480    2      1      

Converged after 42 iterations.

Dipole moment: (-53.259813, -47.012822, -0.567480) |e|*Ang

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

Kinetic:       +677.215284
Potential:     -834.401310
External:        +0.000000
XC:            -495.982749
Entropy (-ST):   -0.517941
Local:          +32.139266
--------------------------
Free energy:   -621.547450
Extrapolated:  -621.288480

Fermi level: -7.27695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.45296    0.18960
  0   298     -7.35691    0.15331
  0   299     -7.15735    0.05160
  0   300     -6.12706    0.00000

  1   297     -7.45528    0.38049
  1   298     -7.41809    0.35733
  1   299     -7.21671    0.15724
  1   300     -5.89925    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00030    1.97251
  1 Ti   -0.00000    0.00055   -3.00975
  2 Ti    0.00000   -0.00086    3.25166
  3 O    -2.34184   -0.00016   -1.02155
  4 O     2.34184   -0.00016   -1.02155
  5 O     0.00000   -0.00705    0.67376
  6 O    -0.00000    0.00272   -1.95089
  7 Ti    0.00000   -0.00197    2.35794
  8 Ti   -0.00000    0.09727   -0.25551
  9 O    -0.65248    0.00954   -0.08707
 10 O     0.65248    0.00954   -0.08707
 11 O    -0.00000    0.01687   -1.23397
 12 O    -0.00000    0.00422    0.01063
 13 Ti   -0.00000    0.00045    0.00340
 14 Ti    0.00000   -0.04845    0.01422
 15 O     0.02655    0.00962   -0.01071
 16 O    -0.02655    0.00962   -0.01071
 17 O    -0.00000    0.01408    0.01887
 18 O    -0.00000    0.02251    0.00521
 19 Ti   -0.00000    0.00401   -0.02320
 20 Ti   -0.00000    0.11650   -0.36240
 21 O    -0.06183    0.07843    0.15560
 22 O     0.06183    0.07843    0.15560
 23 O     0.00000   -0.02313    0.04163
 24 O    -0.00000    0.00092    1.96992
 25 Ti   -0.00000    0.00123   -2.99305
 26 Ti    0.00000   -0.00003    3.25032
 27 O    -2.34148    0.00040   -1.02127
 28 O     2.34148    0.00040   -1.02127
 29 O    -0.00000    0.00557    0.65141
 30 O    -0.00000    0.00277   -1.94923
 31 Ti   -0.00000    0.01120    2.37361
 32 Ti    0.00000   -0.03495   -0.24249
 33 O    -0.68734    0.00340   -0.06482
 34 O     0.68734    0.00340   -0.06482
 35 O    -0.00000    0.02482   -1.22843
 36 O     0.00000   -0.01872    0.01104
 37 Ti   -0.00000    0.01242    0.01068
 38 Ti   -0.00000    0.01229    0.01570
 39 O     0.00040   -0.00013   -0.00651
 40 O    -0.00040   -0.00013   -0.00651
 41 O     0.00000   -0.01122   -0.00557
 42 O     0.00000   -0.00981    0.00482
 43 Ti    0.00000   -0.00153   -0.07294
 44 Ti   -0.00000    0.17073   -0.58001
 45 O    -0.00957    0.01538    0.01380
 46 O     0.00957    0.01538    0.01380
 47 O     0.00000   -0.00145    0.02499
 48 O    -0.00000    0.00090    1.97301
 49 Ti    0.00000   -0.00333   -2.99589
 50 Ti   -0.00000    0.00146    3.25088
 51 O    -2.34149   -0.00013   -1.02117
 52 O     2.34149   -0.00013   -1.02117
 53 O    -0.00000    0.01526    0.67715
 54 O    -0.00000    0.00034   -1.95001
 55 Ti    0.00000   -0.00445    2.37515
 56 Ti    0.00000   -0.05871   -0.31909
 57 O    -0.69050    0.02750   -0.05652
 58 O     0.69050    0.02750   -0.05652
 59 O    -0.00000    0.04074   -1.25242
 60 O    -0.00000    0.02746    0.00184
 61 Ti    0.00000   -0.00300    0.00494
 62 Ti   -0.00000    0.02370   -0.03691
 63 O     0.01705    0.01680   -0.00356
 64 O    -0.01705    0.01680   -0.00356
 65 O     0.00000   -0.00687    0.05403
 66 O     0.00000   -0.02006    0.01036
 67 Ti   -0.00000    0.01836   -0.03151
 68 Ti    0.00000   -0.05101   -0.04914
 69 O    -0.00210   -0.03040   -0.04102
 70 O     0.00210   -0.03040   -0.04102
 71 O    -0.00000    0.01366   -0.01537
 72 O    -0.00000    0.06444    0.67465
 73 N     0.00000   -0.45505    0.04438
 74 O    -0.00000    0.40757    0.33139
 75 N     0.00000   -0.44647   -0.35069

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.539476   26.403334    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.923116   25.283697    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.622819   23.623712    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.261473   24.201685    ( 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  11:18:34  -1.87   +inf  -621.383466    4      1      
iter:   2  11:20:22  -2.46  -2.80  -621.394143    4      1      
iter:   3  11:22:11  -2.80  -2.64  -621.331255    4      1      
iter:   4  11:23:59  -3.10  -3.12  -621.314315    4      1      
iter:   5  11:25:47  -2.66  -3.34  -621.338956    4      1      
iter:   6  11:27:36  -2.78  -3.09  -621.287959    5      1      
iter:   7  11:29:25  -2.90  -3.45  -621.296523    3      1      
iter:   8  11:31:15  -2.82  -3.48  -621.292908    3      1      
iter:   9  11:33:04  -3.52  -3.85  -621.290913    3      1      
iter:  10  11:34:53  -3.35  -3.84  -621.293478    3      1      
iter:  11  11:36:41  -4.00  -4.01  -621.292898    3      1      
iter:  12  11:38:29  -4.39  -4.10  -621.293056    3      1      
iter:  13  11:40:18  -3.86  -4.15  -621.291977    3      1      
iter:  14  11:42:07  -3.46  -4.01  -621.293478    3      1      
iter:  15  11:43:56  -4.26  -4.21  -621.293432    3      1      
iter:  16  11:45:44  -4.40  -4.26  -621.293853    2      1      
iter:  17  11:47:33  -3.64  -4.24  -621.294230    3      1      
iter:  18  11:49:21  -4.49  -4.19  -621.293307    3      1      
iter:  19  11:51:08  -5.19  -4.50  -621.293344    2      1      
iter:  20  11:52:57  -4.74  -4.49  -621.293189    3      1      
iter:  21  11:54:44  -4.31  -4.61  -621.293151    3      1      
iter:  22  11:56:31  -5.28  -4.60  -621.293148    3      1      
iter:  23  11:58:20  -4.62  -4.68  -621.293091    3      1      
iter:  24  12:00:06  -5.17  -4.63  -621.293249    2      1      
iter:  25  12:01:55  -5.52  -4.66  -621.293259    2      1      
iter:  26  12:03:42  -4.50  -4.66  -621.293448    3      1      
iter:  27  12:05:30  -5.13  -4.47  -621.293209    3      1      
iter:  28  12:07:19  -4.88  -4.65  -621.293169    3      1      
iter:  29  12:09:07  -5.88  -4.76  -621.293081    2      1      
iter:  30  12:10:56  -5.71  -4.82  -621.293324    2      1      
iter:  31  12:12:45  -5.10  -4.76  -621.293198    3      1      
iter:  32  12:14:35  -5.02  -5.02  -621.293213    2      1      
iter:  33  12:16:18  -5.38  -5.08  -621.293220    2      1      
iter:  34  12:17:58  -5.36  -5.03  -621.293206    2      1      
iter:  35  12:19:37  -5.99  -5.02  -621.293155    2      1      
iter:  36  12:21:15  -6.34  -5.07  -621.293170    2      1      
iter:  37  12:22:55  -6.03  -5.08  -621.293199    2      1      
iter:  38  12:24:34  -6.17  -4.98  -621.293170    3      1      
iter:  39  12:26:11  -7.08  -5.24  -621.293174    2      1      
iter:  40  12:27:42  -5.32  -5.21  -621.293200    3      1      
iter:  41  12:29:14  -6.08  -5.02  -621.293151    3      1      
iter:  42  12:30:46  -6.59  -5.13  -621.293179    2      1      
iter:  43  12:32:17  -6.27  -5.21  -621.293154    3      1      
iter:  44  12:33:49  -5.98  -5.49  -621.293166    2      1      
iter:  45  12:35:20  -6.26  -5.59  -621.293156    2      1      
iter:  46  12:36:52  -7.35  -5.63  -621.293160    2      1      
iter:  47  12:38:23  -7.73  -5.78  -621.293156    2      1      

Converged after 47 iterations.

Dipole moment: (-53.259681, -47.005126, -0.570584) |e|*Ang

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

Kinetic:       +677.782961
Potential:     -834.870422
External:        +0.000000
XC:            -496.089860
Entropy (-ST):   -0.517911
Local:          +32.143121
--------------------------
Free energy:   -621.552112
Extrapolated:  -621.293156

Fermi level: -7.27988

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.45581    0.18958
  0   298     -7.35834    0.15260
  0   299     -7.15969    0.05136
  0   300     -6.12992    0.00000

  1   297     -7.45952    0.38121
  1   298     -7.42033    0.35684
  1   299     -7.21897    0.15656
  1   300     -5.90212    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00030    1.97260
  1 Ti   -0.00000    0.00053   -3.00972
  2 Ti    0.00000   -0.00086    3.25156
  3 O    -2.34175   -0.00016   -1.02147
  4 O     2.34175   -0.00016   -1.02147
  5 O     0.00000   -0.00705    0.67368
  6 O    -0.00000    0.00271   -1.95084
  7 Ti    0.00000   -0.00198    2.35798
  8 Ti   -0.00000    0.09730   -0.25515
  9 O    -0.65246    0.00955   -0.08701
 10 O     0.65246    0.00955   -0.08701
 11 O    -0.00000    0.01687   -1.23394
 12 O    -0.00000    0.00431    0.01043
 13 Ti    0.00000   -0.00083    0.00407
 14 Ti    0.00000   -0.04845    0.01415
 15 O     0.02657    0.00995   -0.01083
 16 O    -0.02657    0.00995   -0.01083
 17 O    -0.00000    0.01461    0.01929
 18 O    -0.00000    0.02250    0.00410
 19 Ti   -0.00000    0.00386   -0.02178
 20 Ti   -0.00000    0.11534   -0.37003
 21 O    -0.06116    0.08113    0.15716
 22 O     0.06116    0.08113    0.15716
 23 O     0.00000   -0.02350    0.04035
 24 O    -0.00000    0.00092    1.97000
 25 Ti   -0.00000    0.00125   -2.99302
 26 Ti    0.00000   -0.00002    3.25022
 27 O    -2.34139    0.00039   -1.02119
 28 O     2.34139    0.00039   -1.02119
 29 O    -0.00000    0.00556    0.65126
 30 O    -0.00000    0.00278   -1.94920
 31 Ti   -0.00000    0.01122    2.37368
 32 Ti    0.00000   -0.03494   -0.24193
 33 O    -0.68731    0.00337   -0.06475
 34 O     0.68731    0.00337   -0.06475
 35 O    -0.00000    0.02481   -1.22845
 36 O     0.00000   -0.01897    0.01027
 37 Ti   -0.00000    0.01402    0.01094
 38 Ti   -0.00000    0.01256    0.01665
 39 O     0.00029   -0.00037   -0.00664
 40 O    -0.00029   -0.00037   -0.00664
 41 O     0.00000   -0.01182   -0.00955
 42 O     0.00000   -0.01081    0.00277
 43 Ti    0.00000    0.00030   -0.06826
 44 Ti   -0.00000    0.15082   -0.68787
 45 O    -0.00997   -0.00238    0.02194
 46 O     0.00997   -0.00238    0.02194
 47 O     0.00000   -0.00228    0.02388
 48 O    -0.00000    0.00090    1.97309
 49 Ti    0.00000   -0.00332   -2.99583
 50 Ti   -0.00000    0.00146    3.25078
 51 O    -2.34140   -0.00013   -1.02109
 52 O     2.34140   -0.00013   -1.02109
 53 O    -0.00000    0.01527    0.67705
 54 O    -0.00000    0.00034   -1.94997
 55 Ti    0.00000   -0.00447    2.37520
 56 Ti    0.00000   -0.05874   -0.31872
 57 O    -0.69047    0.02752   -0.05647
 58 O     0.69047    0.02752   -0.05647
 59 O    -0.00000    0.04074   -1.25249
 60 O    -0.00000    0.02775    0.00140
 61 Ti    0.00000   -0.00303    0.00703
 62 Ti   -0.00000    0.02345   -0.03513
 63 O     0.01685    0.01669   -0.00386
 64 O    -0.01685    0.01669   -0.00386
 65 O     0.00000   -0.00617    0.05025
 66 O     0.00000   -0.01903    0.00784
 67 Ti   -0.00000    0.01684   -0.03154
 68 Ti    0.00000   -0.06004   -0.04547
 69 O     0.00456   -0.01738   -0.04041
 70 O    -0.00456   -0.01738   -0.04041
 71 O    -0.00000    0.01538   -0.01388
 72 O     0.00000   -0.03781    0.77017
 73 N     0.00000   -0.34170    0.02470
 74 O    -0.00000    0.36372    0.44653
 75 N     0.00000   -0.49372   -0.51089

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.555192   26.440117    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.928176   25.318038    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.616834   23.621623    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.265054   24.236370    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:42:09  -1.89   +inf  -621.367112    4      1      
iter:   2  12:43:49  -2.49  -2.86  -621.372698    4      1      
iter:   3  12:45:28  -2.82  -2.68  -621.328410    4      1      
iter:   4  12:47:07  -3.12  -3.20  -621.316762    3      1      
iter:   5  12:48:46  -2.59  -3.39  -621.341000    4      1      
iter:   6  12:50:25  -2.67  -3.13  -621.290374    5      1      
iter:   7  12:52:04  -2.90  -3.47  -621.297923    3      1      
iter:   8  12:53:43  -2.92  -3.59  -621.296349    3      1      
iter:   9  12:55:22  -3.59  -3.88  -621.294556    3      1      
iter:  10  12:57:01  -3.45  -3.87  -621.297295    3      1      
iter:  11  12:58:41  -4.13  -3.99  -621.296343    3      1      
iter:  12  13:00:21  -4.42  -4.13  -621.296459    3      1      
iter:  13  13:02:01  -4.12  -4.19  -621.295656    3      1      
iter:  14  13:03:40  -3.91  -4.11  -621.296507    2      1      
iter:  15  13:05:19  -4.69  -4.37  -621.296565    3      1      
iter:  16  13:06:59  -5.02  -4.47  -621.296863    3      1      
iter:  17  13:08:38  -4.22  -4.40  -621.297224    3      1      
iter:  18  13:10:17  -4.10  -4.31  -621.296707    3      1      
iter:  19  13:11:56  -4.58  -4.64  -621.296678    2      1      
iter:  20  13:13:35  -5.53  -4.68  -621.296613    3      1      
iter:  21  13:15:14  -5.09  -4.83  -621.296543    3      1      
iter:  22  13:16:53  -6.05  -4.97  -621.296789    2      1      
iter:  23  13:18:32  -6.02  -4.74  -621.296580    2      1      
iter:  24  13:20:12  -5.38  -5.01  -621.296516    3      1      
iter:  25  13:21:51  -6.00  -5.07  -621.296554    3      1      
iter:  26  13:23:31  -5.80  -5.29  -621.296552    2      1      
iter:  27  13:25:11  -7.11  -5.38  -621.296560    2      1      
iter:  28  13:26:51  -6.64  -5.47  -621.296516    2      1      
iter:  29  13:28:25  -6.29  -5.44  -621.296558    2      1      
iter:  30  13:29:57  -7.00  -5.37  -621.296547    2      1      
iter:  31  13:31:29  -6.12  -5.50  -621.296535    2      1      
iter:  32  13:33:00  -7.09  -5.62  -621.296543    2      1      
iter:  33  13:34:32  -6.74  -5.79  -621.296530    2      1      
iter:  34  13:36:03  -7.57  -5.79  -621.296553    2      1      

Converged after 34 iterations.

Dipole moment: (-53.259596, -46.997505, -0.573531) |e|*Ang

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

Kinetic:       +678.167518
Potential:     -835.193376
External:        +0.000000
XC:            -496.162811
Entropy (-ST):   -0.517913
Local:          +32.151072
--------------------------
Free energy:   -621.555509
Extrapolated:  -621.296553

Fermi level: -7.28257

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.45849    0.18958
  0   298     -7.35989    0.15205
  0   299     -7.16197    0.05120
  0   300     -6.13264    0.00000

  1   297     -7.46156    0.38085
  1   298     -7.42251    0.35648
  1   299     -7.22118    0.15607
  1   300     -5.90484    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00030    1.97271
  1 Ti   -0.00000    0.00051   -3.00969
  2 Ti    0.00000   -0.00086    3.25146
  3 O    -2.34174   -0.00016   -1.02140
  4 O     2.34174   -0.00016   -1.02140
  5 O     0.00000   -0.00705    0.67370
  6 O    -0.00000    0.00271   -1.95083
  7 Ti    0.00000   -0.00199    2.35807
  8 Ti   -0.00000    0.09731   -0.25498
  9 O    -0.65243    0.00955   -0.08699
 10 O     0.65243    0.00955   -0.08699
 11 O    -0.00000    0.01686   -1.23392
 12 O    -0.00000    0.00434    0.01038
 13 Ti    0.00000   -0.00205    0.00430
 14 Ti    0.00000   -0.04849    0.01408
 15 O     0.02668    0.01024   -0.01087
 16 O    -0.02668    0.01024   -0.01087
 17 O    -0.00000    0.01527    0.02069
 18 O    -0.00000    0.02263    0.00341
 19 Ti   -0.00000    0.00410   -0.02031
 20 Ti   -0.00000    0.11277   -0.37878
 21 O    -0.06114    0.08352    0.15815
 22 O     0.06114    0.08352    0.15815
 23 O     0.00000   -0.02337    0.03883
 24 O    -0.00000    0.00092    1.97011
 25 Ti   -0.00000    0.00126   -2.99298
 26 Ti    0.00000   -0.00002    3.25012
 27 O    -2.34139    0.00039   -1.02113
 28 O     2.34139    0.00039   -1.02113
 29 O    -0.00000    0.00555    0.65121
 30 O    -0.00000    0.00277   -1.94918
 31 Ti   -0.00000    0.01123    2.37375
 32 Ti    0.00000   -0.03493   -0.24160
 33 O    -0.68727    0.00336   -0.06475
 34 O     0.68727    0.00336   -0.06475
 35 O    -0.00000    0.02481   -1.22848
 36 O     0.00000   -0.01918    0.00977
 37 Ti   -0.00000    0.01542    0.01108
 38 Ti   -0.00000    0.01289    0.01750
 39 O     0.00037   -0.00059   -0.00661
 40 O    -0.00037   -0.00059   -0.00661
 41 O     0.00000   -0.01238   -0.01148
 42 O     0.00000   -0.01165    0.00156
 43 Ti   -0.00000    0.00180   -0.06386
 44 Ti   -0.00000    0.13608   -0.74800
 45 O    -0.01245   -0.01462    0.03026
 46 O     0.01245   -0.01462    0.03026
 47 O     0.00000   -0.00299    0.02270
 48 O    -0.00000    0.00090    1.97319
 49 Ti    0.00000   -0.00332   -2.99578
 50 Ti   -0.00000    0.00146    3.25068
 51 O    -2.34139   -0.00013   -1.02102
 52 O     2.34139   -0.00013   -1.02102
 53 O    -0.00000    0.01528    0.67703
 54 O    -0.00000    0.00035   -1.94995
 55 Ti    0.00000   -0.00446    2.37531
 56 Ti    0.00000   -0.05876   -0.31849
 57 O    -0.69045    0.02753   -0.05646
 58 O     0.69045    0.02753   -0.05646
 59 O    -0.00000    0.04074   -1.25253
 60 O    -0.00000    0.02800    0.00113
 61 Ti    0.00000   -0.00294    0.00858
 62 Ti   -0.00000    0.02320   -0.03376
 63 O     0.01679    0.01660   -0.00400
 64 O    -0.01679    0.01660   -0.00400
 65 O     0.00000   -0.00570    0.04784
 66 O     0.00000   -0.01833    0.00602
 67 Ti   -0.00000    0.01530   -0.03131
 68 Ti    0.00000   -0.06636   -0.04294
 69 O     0.00822   -0.00948   -0.03955
 70 O    -0.00822   -0.00948   -0.03955
 71 O    -0.00000    0.01638   -0.01331
 72 O     0.00000   -0.05238    0.83940
 73 N     0.00000   -0.28419    0.03288
 74 O    -0.00000    0.35630    0.50257
 75 N     0.00000   -0.45883   -0.57915

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.571385   26.476692    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.933658   25.351689    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.612110   23.619575    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.268890   24.270137    ( 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  13:39:50  -1.89   +inf  -621.357236    4      1      
iter:   2  13:41:29  -2.51  -2.92  -621.358467    3      1      
iter:   3  13:43:08  -2.83  -2.73  -621.329191    3      1      
iter:   4  13:44:47  -3.11  -3.27  -621.320922    3      1      
iter:   5  13:46:27  -2.55  -3.43  -621.344376    4      1      
iter:   6  13:48:07  -2.61  -3.19  -621.294778    5      1      
iter:   7  13:49:46  -2.85  -3.53  -621.301384    3      1      
iter:   8  13:51:25  -2.94  -3.70  -621.301088    3      1      
iter:   9  13:53:04  -3.60  -3.92  -621.299553    3      1      
iter:  10  13:54:43  -3.52  -3.90  -621.302354    3      1      
iter:  11  13:56:22  -4.17  -3.97  -621.301227    3      1      
iter:  12  13:58:02  -4.48  -4.15  -621.301390    3      1      
iter:  13  13:59:41  -4.69  -4.20  -621.300666    3      1      
iter:  14  14:01:20  -4.60  -4.25  -621.300873    3      1      
iter:  15  14:02:59  -4.99  -4.45  -621.301493    2      1      
iter:  16  14:04:38  -5.24  -4.62  -621.301285    2      1      
iter:  17  14:06:17  -5.41  -4.72  -621.301291    2      1      
iter:  18  14:07:56  -5.31  -4.69  -621.301420    3      1      
iter:  19  14:09:36  -5.85  -4.77  -621.301269    2      1      
iter:  20  14:11:16  -6.02  -4.86  -621.301295    2      1      
iter:  21  14:12:55  -5.84  -4.89  -621.301333    2      1      
iter:  22  14:14:35  -5.94  -4.80  -621.301350    2      1      
iter:  23  14:16:14  -6.43  -4.74  -621.301408    2      1      
iter:  24  14:17:54  -6.46  -4.72  -621.301371    2      1      
iter:  25  14:19:34  -5.91  -4.94  -621.301399    2      1      
iter:  26  14:21:14  -6.09  -4.96  -621.301330    2      1      
iter:  27  14:22:53  -5.65  -5.08  -621.301286    3      1      
iter:  28  14:24:28  -6.23  -5.18  -621.301300    2      1      
iter:  29  14:25:59  -6.76  -5.39  -621.301304    2      1      
iter:  30  14:27:31  -6.81  -5.51  -621.301326    2      1      
iter:  31  14:29:03  -7.60  -5.54  -621.301291    2      1      

Converged after 31 iterations.

Dipole moment: (-53.259528, -46.989610, -0.578327) |e|*Ang

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

Kinetic:       +678.460590
Potential:     -835.433760
External:        +0.000000
XC:            -496.218305
Entropy (-ST):   -0.518006
Local:          +32.149186
--------------------------
Free energy:   -621.560294
Extrapolated:  -621.301291

Fermi level: -7.28714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.46289    0.18953
  0   298     -7.36339    0.15153
  0   299     -7.16615    0.05105
  0   300     -6.13706    0.00000

  1   297     -7.46547    0.38049
  1   298     -7.42657    0.35612
  1   299     -7.22528    0.15560
  1   300     -5.90926    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00030    1.97247
  1 Ti   -0.00000    0.00050   -3.00979
  2 Ti    0.00000   -0.00086    3.25126
  3 O    -2.34168   -0.00015   -1.02147
  4 O     2.34168   -0.00015   -1.02147
  5 O     0.00000   -0.00704    0.67360
  6 O    -0.00000    0.00271   -1.95083
  7 Ti    0.00000   -0.00199    2.35794
  8 Ti   -0.00000    0.09732   -0.25505
  9 O    -0.65241    0.00957   -0.08704
 10 O     0.65241    0.00957   -0.08704
 11 O    -0.00000    0.01685   -1.23396
 12 O    -0.00000    0.00437    0.01023
 13 Ti    0.00000   -0.00308    0.00441
 14 Ti    0.00000   -0.04856    0.01393
 15 O     0.02681    0.01043   -0.01098
 16 O    -0.02681    0.01043   -0.01098
 17 O    -0.00000    0.01583    0.02191
 18 O    -0.00000    0.02276    0.00255
 19 Ti   -0.00000    0.00411   -0.01870
 20 Ti   -0.00000    0.10990   -0.38759
 21 O    -0.06115    0.08566    0.15904
 22 O     0.06115    0.08566    0.15904
 23 O     0.00000   -0.02355    0.03718
 24 O    -0.00000    0.00091    1.96986
 25 Ti   -0.00000    0.00127   -2.99307
 26 Ti    0.00000   -0.00002    3.24992
 27 O    -2.34132    0.00039   -1.02119
 28 O     2.34132    0.00039   -1.02119
 29 O    -0.00000    0.00554    0.65105
 30 O    -0.00000    0.00276   -1.94919
 31 Ti   -0.00000    0.01123    2.37360
 32 Ti    0.00000   -0.03491   -0.24155
 33 O    -0.68723    0.00333   -0.06481
 34 O     0.68723    0.00333   -0.06481
 35 O    -0.00000    0.02478   -1.22859
 36 O     0.00000   -0.01937    0.00922
 37 Ti   -0.00000    0.01660    0.01096
 38 Ti   -0.00000    0.01316    0.01804
 39 O     0.00042   -0.00076   -0.00669
 40 O    -0.00042   -0.00076   -0.00669
 41 O     0.00000   -0.01279   -0.01351
 42 O     0.00000   -0.01236    0.00033
 43 Ti   -0.00000    0.00310   -0.06025
 44 Ti   -0.00000    0.12555   -0.80387
 45 O    -0.01400   -0.02626    0.03729
 46 O     0.01400   -0.02626    0.03729
 47 O     0.00000   -0.00333    0.02122
 48 O    -0.00000    0.00091    1.97294
 49 Ti    0.00000   -0.00331   -2.99586
 50 Ti   -0.00000    0.00146    3.25048
 51 O    -2.34133   -0.00013   -1.02109
 52 O     2.34133   -0.00013   -1.02109
 53 O    -0.00000    0.01528    0.67689
 54 O    -0.00000    0.00035   -1.94997
 55 Ti    0.00000   -0.00446    2.37517
 56 Ti    0.00000   -0.05878   -0.31853
 57 O    -0.69044    0.02753   -0.05652
 58 O     0.69044    0.02753   -0.05652
 59 O    -0.00000    0.04076   -1.25268
 60 O    -0.00000    0.02824    0.00081
 61 Ti    0.00000   -0.00287    0.00983
 62 Ti   -0.00000    0.02302   -0.03269
 63 O     0.01676    0.01656   -0.00418
 64 O    -0.01676    0.01656   -0.00418
 65 O     0.00000   -0.00536    0.04548
 66 O     0.00000   -0.01770    0.00433
 67 Ti   -0.00000    0.01421   -0.03094
 68 Ti    0.00000   -0.07218   -0.04013
 69 O     0.01198   -0.00169   -0.03959
 70 O    -0.01198   -0.00169   -0.03959
 71 O    -0.00000    0.01712   -0.01285
 72 O     0.00000   -0.10891    0.88870
 73 N     0.00000   -0.22936    0.06354
 74 O    -0.00000    0.40078    0.55810
 75 N     0.00000   -0.48596   -0.62574

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.586525   26.512829    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.939317   25.385428    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.608448   23.619526    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.272355   24.303461    ( 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  14:32:49  -1.88   +inf  -621.351240    4      1      
iter:   2  14:34:28  -2.50  -3.00  -621.347153    3      1      
iter:   3  14:36:07  -2.82  -2.80  -621.332259    3      1      
iter:   4  14:37:46  -3.07  -3.36  -621.329194    3      1      
iter:   5  14:39:25  -2.47  -3.44  -621.351643    4      1      
iter:   6  14:41:05  -2.47  -3.25  -621.302232    5      1      
iter:   7  14:42:45  -2.80  -3.62  -621.307787    3      1      
iter:   8  14:44:24  -2.89  -3.81  -621.308918    3      1      
iter:   9  14:46:03  -3.50  -3.94  -621.306948    3      1      
iter:  10  14:47:42  -3.75  -3.84  -621.309542    3      1      
iter:  11  14:49:21  -4.05  -4.01  -621.309390    3      1      
iter:  12  14:51:01  -4.56  -4.05  -621.309549    3      1      
iter:  13  14:52:40  -3.78  -4.02  -621.308939    3      1      
iter:  14  14:54:19  -4.24  -4.21  -621.308655    3      1      
iter:  15  14:55:58  -3.66  -4.23  -621.309471    3      1      
iter:  16  14:57:37  -3.94  -4.16  -621.308260    3      1      
iter:  17  14:59:16  -4.03  -4.29  -621.308923    3      1      
iter:  18  15:00:55  -4.34  -4.34  -621.308408    3      1      
iter:  19  15:02:34  -3.75  -4.62  -621.308710    3      1      
iter:  20  15:04:13  -4.39  -4.59  -621.308579    3      1      
iter:  21  15:05:52  -5.51  -4.74  -621.308609    3      1      
iter:  22  15:07:31  -4.59  -4.88  -621.308464    3      1      
iter:  23  15:09:11  -4.97  -4.78  -621.308647    2      1      
iter:  24  15:10:50  -5.43  -4.77  -621.308525    3      1      
iter:  25  15:12:30  -6.01  -5.06  -621.308547    3      1      
iter:  26  15:14:09  -5.02  -4.95  -621.308536    3      1      
iter:  27  15:15:49  -5.43  -4.95  -621.308548    3      1      
iter:  28  15:17:29  -6.27  -5.27  -621.308550    2      1      
iter:  29  15:19:08  -6.51  -5.33  -621.308581    2      1      
iter:  30  15:20:48  -7.13  -5.36  -621.308546    2      1      
iter:  31  15:22:22  -5.98  -5.37  -621.308568    3      1      
iter:  32  15:23:53  -6.78  -5.48  -621.308563    2      1      
iter:  33  15:25:25  -6.22  -5.58  -621.308558    2      1      
iter:  34  15:26:56  -6.41  -5.60  -621.308557    2      1      
iter:  35  15:28:28  -5.74  -5.79  -621.308575    2      1      
iter:  36  15:29:59  -6.92  -5.35  -621.308549    2      1      
iter:  37  15:31:31  -6.12  -5.49  -621.308562    2      1      
iter:  38  15:33:03  -7.00  -5.81  -621.308561    2      1      
iter:  39  15:34:34  -6.96  -5.94  -621.308561    2      1      
iter:  40  15:36:06  -8.18  -6.06  -621.308562    2      1      

Converged after 40 iterations.

Dipole moment: (-53.259527, -46.982974, -0.581156) |e|*Ang

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

Kinetic:       +678.510108
Potential:     -835.475356
External:        +0.000000
XC:            -496.229887
Entropy (-ST):   -0.518094
Local:          +32.145619
--------------------------
Free energy:   -621.567608
Extrapolated:  -621.308562

Fermi level: -7.28971

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.46549    0.18954
  0   298     -7.36548    0.15130
  0   299     -7.16861    0.05100
  0   300     -6.13967    0.00000

  1   297     -7.46772    0.38031
  1   298     -7.42895    0.35599
  1   299     -7.22770    0.15544
  1   300     -5.91187    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00030    1.97273
  1 Ti   -0.00000    0.00049   -3.00978
  2 Ti    0.00000   -0.00086    3.25120
  3 O    -2.34166   -0.00015   -1.02138
  4 O     2.34166   -0.00015   -1.02138
  5 O     0.00000   -0.00704    0.67370
  6 O    -0.00000    0.00270   -1.95081
  7 Ti    0.00000   -0.00201    2.35798
  8 Ti   -0.00000    0.09733   -0.25507
  9 O    -0.65245    0.00957   -0.08701
 10 O     0.65245    0.00957   -0.08701
 11 O    -0.00000    0.01683   -1.23399
 12 O    -0.00000    0.00436    0.01046
 13 Ti    0.00000   -0.00401    0.00409
 14 Ti    0.00000   -0.04848    0.01373
 15 O     0.02698    0.01059   -0.01095
 16 O    -0.02698    0.01059   -0.01095
 17 O    -0.00000    0.01651    0.02442
 18 O    -0.00000    0.02316    0.00257
 19 Ti   -0.00000    0.00444   -0.01695
 20 Ti   -0.00000    0.10458   -0.39718
 21 O    -0.06208    0.08781    0.15965
 22 O     0.06208    0.08781    0.15965
 23 O     0.00000   -0.02297    0.03505
 24 O    -0.00000    0.00091    1.97013
 25 Ti   -0.00000    0.00128   -2.99306
 26 Ti    0.00000   -0.00002    3.24986
 27 O    -2.34131    0.00039   -1.02111
 28 O     2.34131    0.00039   -1.02111
 29 O    -0.00000    0.00553    0.65112
 30 O    -0.00000    0.00277   -1.94917
 31 Ti   -0.00000    0.01125    2.37365
 32 Ti    0.00000   -0.03490   -0.24149
 33 O    -0.68726    0.00333   -0.06478
 34 O     0.68726    0.00333   -0.06478
 35 O    -0.00000    0.02480   -1.22864
 36 O     0.00000   -0.01950    0.00927
 37 Ti   -0.00000    0.01763    0.01043
 38 Ti   -0.00000    0.01336    0.01864
 39 O     0.00061   -0.00091   -0.00656
 40 O    -0.00061   -0.00091   -0.00656
 41 O     0.00000   -0.01320   -0.01346
 42 O     0.00000   -0.01313    0.00004
 43 Ti   -0.00000    0.00389   -0.05636
 44 Ti   -0.00000    0.11796   -0.80004
 45 O    -0.01883   -0.03174    0.04552
 46 O     0.01883   -0.03174    0.04552
 47 O     0.00000   -0.00393    0.01966
 48 O    -0.00000    0.00090    1.97320
 49 Ti    0.00000   -0.00330   -2.99584
 50 Ti   -0.00000    0.00146    3.25042
 51 O    -2.34132   -0.00013   -1.02100
 52 O     2.34132   -0.00013   -1.02100
 53 O    -0.00000    0.01529    0.67699
 54 O    -0.00000    0.00035   -1.94995
 55 Ti    0.00000   -0.00446    2.37524
 56 Ti    0.00000   -0.05879   -0.31854
 57 O    -0.69047    0.02754   -0.05649
 58 O     0.69047    0.02754   -0.05649
 59 O    -0.00000    0.04076   -1.25272
 60 O    -0.00000    0.02844    0.00091
 61 Ti    0.00000   -0.00274    0.01039
 62 Ti   -0.00000    0.02278   -0.03186
 63 O     0.01687    0.01652   -0.00424
 64 O    -0.01687    0.01652   -0.00424
 65 O     0.00000   -0.00514    0.04484
 66 O     0.00000   -0.01737    0.00342
 67 Ti   -0.00000    0.01339   -0.03035
 68 Ti    0.00000   -0.07448   -0.03895
 69 O     0.01173   -0.00011   -0.03800
 70 O    -0.01173   -0.00011   -0.03800
 71 O    -0.00000    0.01736   -0.01314
 72 O     0.00000   -0.11786    0.94958
 73 N     0.00000   -0.15242    0.11883
 74 O    -0.00000    0.42431    0.54710
 75 N     0.00000   -0.45624   -0.69356

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.601821   26.549788    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.945655   25.419728    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.605782   23.620719    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.274862   24.335960    ( 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  15:39:52  -1.88   +inf  -621.342161    4      1      
iter:   2  15:41:31  -2.50  -3.23  -621.334451    3      1      
iter:   3  15:43:10  -2.81  -3.03  -621.337900    3      1      
iter:   4  15:44:49  -2.66  -3.52  -621.350949    3      1      
iter:   5  15:46:28  -2.53  -3.38  -621.314258    5      1      
iter:   6  15:48:08  -2.87  -3.61  -621.318311    3      1      
iter:   7  15:49:47  -3.57  -3.81  -621.318898    3      1      
iter:   8  15:51:27  -3.97  -3.94  -621.318804    3      1      
iter:   9  15:53:06  -3.82  -4.13  -621.318065    3      1      
iter:  10  15:54:45  -3.61  -4.01  -621.320244    3      1      
iter:  11  15:56:25  -3.88  -4.11  -621.320193    2      1      
iter:  12  15:58:04  -3.33  -4.12  -621.320767    3      1      
iter:  13  15:59:43  -3.55  -3.98  -621.321482    3      1      
iter:  14  16:01:22  -4.27  -3.94  -621.319395    3      1      
iter:  15  16:03:01  -4.10  -4.20  -621.319121    3      1      
iter:  16  16:04:40  -4.44  -4.27  -621.319062    2      1      
iter:  17  16:06:20  -3.82  -4.41  -621.319207    3      1      
iter:  18  16:07:59  -4.80  -4.54  -621.318663    3      1      
iter:  19  16:09:39  -4.53  -4.45  -621.319055    3      1      
iter:  20  16:11:17  -4.70  -4.77  -621.318954    2      1      
iter:  21  16:12:56  -4.80  -4.89  -621.318988    2      1      
iter:  22  16:14:36  -4.90  -4.90  -621.319096    2      1      
iter:  23  16:16:15  -5.23  -4.93  -621.319103    2      1      
iter:  24  16:17:54  -5.45  -4.89  -621.318923    2      1      
iter:  25  16:19:34  -5.94  -4.76  -621.318982    2      1      
iter:  26  16:21:13  -6.49  -4.81  -621.319048    2      1      
iter:  27  16:22:53  -6.32  -4.89  -621.319055    2      1      
iter:  28  16:24:32  -5.56  -4.84  -621.319025    3      1      
iter:  29  16:26:12  -5.40  -4.70  -621.319091    3      1      
iter:  30  16:27:46  -5.61  -4.83  -621.319074    2      1      
iter:  31  16:29:18  -6.06  -4.87  -621.319194    2      1      
iter:  32  16:30:50  -6.12  -4.86  -621.319014    2      1      
iter:  33  16:32:21  -5.94  -5.15  -621.318996    2      1      
iter:  34  16:33:53  -5.82  -5.17  -621.318992    2      1      
iter:  35  16:35:25  -6.55  -5.21  -621.319016    2      1      
iter:  36  16:36:56  -6.76  -5.33  -621.318995    1      1      
iter:  37  16:38:28  -6.79  -5.30  -621.319113    2      1      
iter:  38  16:40:00  -6.57  -5.19  -621.319014    2      1      
iter:  39  16:41:31  -6.98  -5.44  -621.319022    2      1      
iter:  40  16:43:03  -6.92  -5.50  -621.319032    2      1      
iter:  41  16:44:35  -6.82  -5.51  -621.319033    2      1      
iter:  42  16:46:06  -7.86  -5.65  -621.319023    2      1      

Converged after 42 iterations.

Dipole moment: (-53.259577, -46.976605, -0.583503) |e|*Ang

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

Kinetic:       +678.293171
Potential:     -835.312486
External:        +0.000000
XC:            -496.180895
Entropy (-ST):   -0.518283
Local:          +32.140329
--------------------------
Free energy:   -621.578165
Extrapolated:  -621.319023

Fermi level: -7.29188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.46762    0.18953
  0   298     -7.36756    0.15126
  0   299     -7.17085    0.05103
  0   300     -6.14182    0.00000

  1   297     -7.46975    0.38024
  1   298     -7.43114    0.35600
  1   299     -7.22992    0.15549
  1   300     -5.91402    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00030    1.97280
  1 Ti   -0.00000    0.00048   -3.00975
  2 Ti    0.00000   -0.00086    3.25127
  3 O    -2.34163   -0.00015   -1.02127
  4 O     2.34163   -0.00015   -1.02127
  5 O     0.00000   -0.00704    0.67380
  6 O    -0.00000    0.00271   -1.95082
  7 Ti    0.00000   -0.00199    2.35798
  8 Ti   -0.00000    0.09732   -0.25532
  9 O    -0.65249    0.00958   -0.08699
 10 O     0.65249    0.00958   -0.08699
 11 O    -0.00000    0.01683   -1.23402
 12 O    -0.00000    0.00434    0.01082
 13 Ti    0.00000   -0.00495    0.00329
 14 Ti    0.00000   -0.04859    0.01317
 15 O     0.02720    0.01072   -0.01095
 16 O    -0.02720    0.01072   -0.01095
 17 O    -0.00000    0.01719    0.02741
 18 O    -0.00000    0.02361    0.00290
 19 Ti   -0.00000    0.00480   -0.01520
 20 Ti   -0.00000    0.09697   -0.40760
 21 O    -0.06359    0.08983    0.15988
 22 O     0.06359    0.08983    0.15988
 23 O     0.00000   -0.02176    0.03243
 24 O    -0.00000    0.00091    1.97019
 25 Ti   -0.00000    0.00128   -2.99303
 26 Ti    0.00000   -0.00002    3.24993
 27 O    -2.34127    0.00039   -1.02099
 28 O     2.34127    0.00039   -1.02099
 29 O    -0.00000    0.00552    0.65120
 30 O    -0.00000    0.00277   -1.94919
 31 Ti   -0.00000    0.01124    2.37362
 32 Ti    0.00000   -0.03490   -0.24171
 33 O    -0.68729    0.00333   -0.06477
 34 O     0.68729    0.00333   -0.06477
 35 O    -0.00000    0.02480   -1.22871
 36 O     0.00000   -0.01962    0.00956
 37 Ti   -0.00000    0.01833    0.00904
 38 Ti   -0.00000    0.01368    0.01878
 39 O     0.00090   -0.00107   -0.00655
 40 O    -0.00090   -0.00107   -0.00655
 41 O     0.00000   -0.01353   -0.01267
 42 O     0.00000   -0.01370    0.00012
 43 Ti   -0.00000    0.00382   -0.05250
 44 Ti   -0.00000    0.11370   -0.75766
 45 O    -0.02532   -0.03390    0.05448
 46 O     0.02532   -0.03390    0.05448
 47 O     0.00000   -0.00462    0.01815
 48 O    -0.00000    0.00091    1.97325
 49 Ti    0.00000   -0.00330   -2.99581
 50 Ti   -0.00000    0.00146    3.25048
 51 O    -2.34128   -0.00014   -1.02090
 52 O     2.34128   -0.00014   -1.02090
 53 O    -0.00000    0.01529    0.67705
 54 O    -0.00000    0.00035   -1.94996
 55 Ti    0.00000   -0.00448    2.37524
 56 Ti    0.00000   -0.05878   -0.31874
 57 O    -0.69051    0.02753   -0.05647
 58 O     0.69051    0.02753   -0.05647
 59 O    -0.00000    0.04076   -1.25281
 60 O    -0.00000    0.02863    0.00117
 61 Ti    0.00000   -0.00231    0.01008
 62 Ti   -0.00000    0.02261   -0.03142
 63 O     0.01705    0.01653   -0.00432
 64 O    -0.01705    0.01653   -0.00432
 65 O     0.00000   -0.00508    0.04507
 66 O     0.00000   -0.01734    0.00307
 67 Ti   -0.00000    0.01348   -0.02977
 68 Ti    0.00000   -0.07405   -0.03891
 69 O     0.00944   -0.00189   -0.03592
 70 O    -0.00944   -0.00189   -0.03592
 71 O    -0.00000    0.01693   -0.01434
 72 O     0.00000   -0.14041    0.94086
 73 N     0.00000   -0.07096    0.00519
 74 O    -0.00000    0.42166    0.50311
 75 N     0.00000   -0.52807   -0.66060

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.615871   26.582607    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.952441   25.449738    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.607686   23.624906    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.277709   24.364105    ( 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  16:49:51  -2.00   +inf  -621.339911    4      1      
iter:   2  16:51:31  -2.60  -3.36  -621.349936    3      1      
iter:   3  16:53:09  -2.95  -3.31  -621.341446    3      1      
iter:   4  16:54:48  -3.03  -3.53  -621.343917    3      1      
iter:   5  16:56:27  -3.14  -3.43  -621.329027    4      1      
iter:   6  16:58:07  -2.73  -3.73  -621.327168    4      1      
iter:   7  16:59:47  -3.52  -3.87  -621.327806    3      1      
iter:   8  17:01:26  -3.12  -3.97  -621.327371    3      1      
iter:   9  17:03:05  -3.50  -4.04  -621.328252    3      1      
iter:  10  17:04:44  -4.04  -4.20  -621.328101    3      1      
iter:  11  17:06:23  -4.65  -4.21  -621.328681    3      1      
iter:  12  17:08:03  -4.89  -4.34  -621.328396    2      1      
iter:  13  17:09:42  -4.97  -4.37  -621.328351    2      1      
iter:  14  17:11:21  -4.93  -4.43  -621.328474    3      1      
iter:  15  17:13:00  -5.19  -4.77  -621.328434    2      1      
iter:  16  17:14:39  -5.74  -4.78  -621.328640    3      1      
iter:  17  17:16:17  -6.42  -4.79  -621.328612    2      1      
iter:  18  17:17:57  -5.54  -4.84  -621.328594    2      1      
iter:  19  17:19:35  -6.34  -4.96  -621.328506    2      1      
iter:  20  17:21:15  -5.83  -5.08  -621.328551    3      1      
iter:  21  17:22:54  -6.42  -5.10  -621.328502    2      1      
iter:  22  17:24:34  -6.24  -5.22  -621.328527    2      1      
iter:  23  17:26:14  -7.18  -5.41  -621.328516    2      1      
iter:  24  17:27:54  -7.12  -5.51  -621.328520    2      1      
iter:  25  17:29:34  -8.09  -5.66  -621.328499    2      1      

Converged after 25 iterations.

Dipole moment: (-53.259757, -46.971580, -0.585625) |e|*Ang

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

Kinetic:       +677.745489
Potential:     -834.898494
External:        +0.000000
XC:            -496.061315
Entropy (-ST):   -0.518578
Local:          +32.145110
--------------------------
Free energy:   -621.587788
Extrapolated:  -621.328499

Fermi level: -7.29390

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.46965    0.18953
  0   298     -7.37066    0.15178
  0   299     -7.17346    0.05127
  0   300     -6.14383    0.00000

  1   297     -7.47226    0.38051
  1   298     -7.43375    0.35642
  1   299     -7.23255    0.15612
  1   300     -5.91603    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00030    1.97263
  1 Ti   -0.00000    0.00047   -3.01023
  2 Ti    0.00000   -0.00087    3.25089
  3 O    -2.34163   -0.00015   -1.02143
  4 O     2.34163   -0.00015   -1.02143
  5 O     0.00000   -0.00704    0.67395
  6 O    -0.00000    0.00270   -1.95073
  7 Ti    0.00000   -0.00205    2.35803
  8 Ti   -0.00000    0.09730   -0.25575
  9 O    -0.65260    0.00957   -0.08695
 10 O     0.65260    0.00957   -0.08695
 11 O    -0.00000    0.01684   -1.23407
 12 O    -0.00000    0.00429    0.01174
 13 Ti    0.00000   -0.00522    0.00150
 14 Ti    0.00000   -0.04827    0.01256
 15 O     0.02755    0.01071   -0.01090
 16 O    -0.02755    0.01071   -0.01090
 17 O    -0.00000    0.01807    0.03257
 18 O    -0.00000    0.02447    0.00408
 19 Ti   -0.00000    0.00494   -0.01292
 20 Ti   -0.00000    0.08397   -0.42151
 21 O    -0.06636    0.09104    0.15932
 22 O     0.06636    0.09104    0.15932
 23 O     0.00000   -0.02018    0.02950
 24 O    -0.00000    0.00091    1.97002
 25 Ti   -0.00000    0.00128   -2.99354
 26 Ti    0.00000   -0.00001    3.24955
 27 O    -2.34127    0.00039   -1.02116
 28 O     2.34127    0.00039   -1.02116
 29 O    -0.00000    0.00552    0.65139
 30 O    -0.00000    0.00278   -1.94909
 31 Ti   -0.00000    0.01124    2.37372
 32 Ti    0.00000   -0.03490   -0.24220
 33 O    -0.68739    0.00334   -0.06470
 34 O     0.68739    0.00334   -0.06470
 35 O    -0.00000    0.02480   -1.22872
 36 O     0.00000   -0.01966    0.01074
 37 Ti   -0.00000    0.01846    0.00650
 38 Ti   -0.00000    0.01352    0.01851
 39 O     0.00141   -0.00116   -0.00647
 40 O    -0.00141   -0.00116   -0.00647
 41 O     0.00000   -0.01372   -0.00912
 42 O     0.00000   -0.01412    0.00139
 43 Ti   -0.00000    0.00232   -0.05028
 44 Ti   -0.00000    0.12259   -0.62786
 45 O    -0.03605   -0.02658    0.06427
 46 O     0.03605   -0.02658    0.06427
 47 O     0.00000   -0.00442    0.01717
 48 O    -0.00000    0.00091    1.97310
 49 Ti    0.00000   -0.00329   -2.99631
 50 Ti   -0.00000    0.00146    3.25012
 51 O    -2.34129   -0.00013   -1.02105
 52 O     2.34129   -0.00013   -1.02105
 53 O    -0.00000    0.01528    0.67721
 54 O    -0.00000    0.00035   -1.94988
 55 Ti    0.00000   -0.00441    2.37532
 56 Ti    0.00000   -0.05877   -0.31924
 57 O    -0.69062    0.02753   -0.05640
 58 O     0.69062    0.02753   -0.05640
 59 O    -0.00000    0.04076   -1.25288
 60 O    -0.00000    0.02875    0.00198
 61 Ti    0.00000   -0.00211    0.00785
 62 Ti   -0.00000    0.02250   -0.03234
 63 O     0.01746    0.01659   -0.00439
 64 O    -0.01746    0.01659   -0.00439
 65 O     0.00000   -0.00530    0.04804
 66 O     0.00000   -0.01793    0.00436
 67 Ti   -0.00000    0.01530   -0.02795
 68 Ti    0.00000   -0.06675   -0.04100
 69 O     0.00164   -0.01279   -0.03323
 70 O    -0.00164   -0.01279   -0.03323
 71 O    -0.00000    0.01494   -0.01588
 72 O     0.00000   -0.14513    0.87214
 73 N     0.00000   -0.00564   -0.06265
 74 O    -0.00000    0.40377    0.38496
 75 N     0.00000   -0.54660   -0.62329

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.496665   16.605594    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675    0.029285   17.769892    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.518620   18.160214    ( 0.0000,  0.0000,  0.0000)
  15 O      1.295805    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  16 O      5.261544    0.018496   17.970054    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.523350   19.252063    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.506935   20.008306    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000    0.035583   21.553647    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.551444   21.111768    ( 0.0000,  0.0000,  0.0000)
  21 O      4.524337    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  22 O      2.033012    0.011021   21.397302    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.509478   22.639926    ( 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    4.487102   16.601866    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    3.075606   17.990800    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.498561   18.167788    ( 0.0000,  0.0000,  0.0000)
  39 O      1.288115    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  40 O      5.269235    2.998722   17.973616    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.507018   19.157895    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.488781   20.015555    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    3.015814   21.562999    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.518529   21.960417    ( 0.0000,  0.0000,  0.0000)
  45 O      4.536443    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  46 O      2.020907    2.951262   21.495054    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.504920   22.631357    ( 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    7.483050   16.603853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.915836   17.926588    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.480011   18.162924    ( 0.0000,  0.0000,  0.0000)
  63 O      1.285251    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  64 O      5.272098    5.989035   17.968854    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.473991   19.211229    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.467852   20.010724    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    6.007625   21.568091    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.464380   21.045349    ( 0.0000,  0.0000,  0.0000)
  69 O      4.535905    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  70 O      2.021444    6.062797   21.494882    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.500533   22.646860    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.628592   26.610728    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.959662   25.475286    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.613349   23.631205    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    2.280033   24.387050    ( 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  17:41:53  -2.14   +inf  -621.354880    4      1      
iter:   2  17:43:32  -2.69  -3.05  -621.396043    3      1      
iter:   3  17:45:11  -3.08  -2.94  -621.348085    4      1      
iter:   4  17:46:50  -3.29  -3.57  -621.349261    2      1      
iter:   5  17:48:29  -3.53  -3.55  -621.348053    3      1      
iter:   6  17:50:08  -3.62  -3.59  -621.350492    3      1      
iter:   7  17:51:48  -3.86  -3.52  -621.341836    4      1      
iter:   8  17:53:28  -4.23  -3.52  -621.343571    3      1      
iter:   9  17:55:07  -4.57  -3.56  -621.344527    3      1      
iter:  10  17:56:47  -3.57  -3.57  -621.336086    3      1      
iter:  11  17:58:26  -2.53  -3.55  -621.339623    4      1      
iter:  12  18:00:05  -3.53  -3.81  -621.337923    3      1      
iter:  13  18:01:44  -4.11  -4.07  -621.337656    3      1      
iter:  14  18:03:24  -4.36  -4.07  -621.337079    2      1      
iter:  15  18:05:03  -4.05  -4.10  -621.338109    2      1      
iter:  16  18:06:42  -4.82  -4.39  -621.337820    3      1      
iter:  17  18:08:21  -4.84  -4.45  -621.337816    3      1      
iter:  18  18:10:01  -4.74  -4.48  -621.338157    3      1      
iter:  19  18:11:40  -5.63  -4.64  -621.338080    2      1      
iter:  20  18:13:19  -5.28  -4.76  -621.338157    2      1      
iter:  21  18:14:58  -6.25  -4.74  -621.337940    2      1      
iter:  22  18:16:37  -5.11  -4.78  -621.338170    3      1      
iter:  23  18:18:16  -5.93  -4.80  -621.338017    2      1      
iter:  24  18:19:56  -4.98  -4.96  -621.337986    3      1      
iter:  25  18:21:35  -5.76  -4.76  -621.338026    3      1      
iter:  26  18:23:15  -5.26  -5.08  -621.338041    3      1      
iter:  27  18:24:55  -6.31  -5.32  -621.337991    2      1      
iter:  28  18:26:34  -5.51  -5.38  -621.338085    2      1      
iter:  29  18:28:14  -6.70  -5.26  -621.338021    2      1      
iter:  30  18:29:53  -7.06  -5.67  -621.338031    2      1      
iter:  31  18:31:33  -7.73  -5.78  -621.338021    2      1      

Converged after 31 iterations.

Dipole moment: (-53.260035, -46.967697, -0.586679) |e|*Ang

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

Kinetic:       +676.885440
Potential:     -834.235003
External:        +0.000000
XC:            -495.880042
Entropy (-ST):   -0.518920
Local:          +32.151043
--------------------------
Free energy:   -621.597482
Extrapolated:  -621.338021

Fermi level: -7.29485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.47067    0.18955
  0   298     -7.37348    0.15267
  0   299     -7.17536    0.05164
  0   300     -6.14481    0.00000

  1   297     -7.47397    0.38092
  1   298     -7.43565    0.35709
  1   299     -7.23452    0.15715
  1   300     -5.91701    0.00000


