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

User:   hao@node043.cluster
Date:   Tue Mar 22 16:35:02 2022
Arch:   x86_64
Pid:    24524
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Ti as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -662607.151383

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 139.97 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               
                N                 
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O     Ti                
       Ti   Oi    O               
        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    1.124783   26.061313    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.287674   24.891515    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.521649   23.822278    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.734564   23.936082    ( 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  -736.676414    2      1      
iter:   2  16:40:13  -0.11  -0.88  -696.539370    4      1      
iter:   3  16:42:23  +0.05  -0.93  -647.240878    34     1      
iter:   4  16:44:32  +0.43  -1.05  -613.480423    36     1      
iter:   5  16:46:42  +0.09  -1.32  -616.163596    35     1      
iter:   6  16:48:52  -0.27  -1.36  -618.958196    3      1      
iter:   7  16:51:01  -0.36  -1.38  -619.367177    5      1      
iter:   8  16:53:09  -0.96  -1.43  -621.545096    3      1      
iter:   9  16:55:18  -1.06  -1.47  -621.469863    35     1      
iter:  10  16:57:26  -0.79  -1.70  -620.961335    34     1      
iter:  11  16:59:34  -0.79  -1.91  -621.549674    3      1      
iter:  12  17:01:43  -1.49  -2.01  -620.582450    32     1      
iter:  13  17:03:52  -1.97  -2.10  -620.509897    4      1      
iter:  14  17:06:00  -2.31  -2.13  -620.449347    4      1      
iter:  15  17:08:08  -1.97  -2.13  -620.518494    5      1      
iter:  16  17:10:17  -2.12  -2.24  -620.427692    4      1      
iter:  17  17:12:25  -2.45  -2.38  -620.424932    4      1      
iter:  18  17:14:34  -2.61  -2.43  -620.466659    4      1      
iter:  19  17:16:43  -2.76  -2.50  -620.439731    3      1      
iter:  20  17:18:52  -3.23  -2.63  -620.430452    4      1      
iter:  21  17:21:03  -3.48  -2.70  -620.434297    3      1      
iter:  22  17:23:12  -3.52  -2.75  -620.419684    4      1      
iter:  23  17:25:21  -3.50  -2.82  -620.424903    3      1      
iter:  24  17:27:30  -3.71  -3.07  -620.422413    3      1      
iter:  25  17:29:39  -4.26  -3.14  -620.422891    2      1      
iter:  26  17:31:48  -3.67  -3.21  -620.418739    3      1      
iter:  27  17:33:57  -4.23  -3.45  -620.419231    3      1      
iter:  28  17:36:05  -4.60  -3.50  -620.419721    2      1      
iter:  29  17:38:14  -4.92  -3.55  -620.420662    3      1      
iter:  30  17:40:24  -4.64  -3.67  -620.419827    3      1      
iter:  31  17:42:32  -5.11  -3.82  -620.420067    2      1      
iter:  32  17:44:41  -5.26  -3.87  -620.420417    2      1      
iter:  33  17:46:50  -5.18  -3.88  -620.420351    2      1      
iter:  34  17:48:59  -5.98  -4.04  -620.420315    2      1      
iter:  35  17:51:07  -5.93  -4.10  -620.420067    2      1      
iter:  36  17:53:13  -5.08  -4.08  -620.420452    3      1      
iter:  37  17:55:20  -5.92  -4.26  -620.420272    2      1      
iter:  38  17:57:25  -6.17  -4.46  -620.420280    2      1      
iter:  39  17:59:32  -7.06  -4.46  -620.420205    2      1      
iter:  40  18:01:39  -6.75  -4.49  -620.420297    1      1      
iter:  41  18:03:46  -6.44  -4.59  -620.420309    1      1      
iter:  42  18:05:52  -7.06  -4.64  -620.420273    2      1      
iter:  43  18:07:58  -7.28  -4.77  -620.420306    2      1      
iter:  44  18:10:06  -7.98  -4.83  -620.420261    2      1      

Converged after 44 iterations.

Dipole moment: (-53.265942, -47.571045, -0.735276) |e|*Ang

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

Kinetic:       +679.488794
Potential:     -835.669699
External:        +0.000000
XC:            -496.169051
Entropy (-ST):   -0.529980
Local:          +32.194685
--------------------------
Free energy:   -620.685252
Extrapolated:  -620.420261

Fermi level: -7.43337

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.60569    0.18856
  0   298     -7.54167    0.16601
  0   299     -7.33206    0.05919
  0   300     -6.28293    0.00000

  1   297     -7.60285    0.37549
  1   298     -7.57749    0.35940
  1   299     -7.39254    0.17747
  1   300     -6.05513    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00023    1.97547
  1 Ti   -0.00000    0.00068   -3.01323
  2 Ti    0.00000   -0.00088    3.24271
  3 O    -2.33855   -0.00017   -1.01799
  4 O     2.33855   -0.00017   -1.01799
  5 O     0.00000   -0.00692    0.67956
  6 O    -0.00000    0.00276   -1.94885
  7 Ti    0.00000   -0.00160    2.35725
  8 Ti   -0.00000    0.09635   -0.26558
  9 O    -0.65410    0.00931   -0.08559
 10 O     0.65410    0.00931   -0.08559
 11 O    -0.00000    0.01691   -1.23111
 12 O    -0.00000    0.00453    0.02540
 13 Ti   -0.00000    0.01512   -0.03190
 14 Ti    0.00000   -0.04716   -0.02755
 15 O     0.03142    0.01251   -0.00694
 16 O    -0.03142    0.01251   -0.00694
 17 O    -0.00000    0.02858    0.06465
 18 O    -0.00000    0.04663    0.07303
 19 Ti    0.00000   -0.02501   -0.04019
 20 Ti    0.00000   -0.18713   -0.08350
 21 O    -0.09321    0.00583    0.06783
 22 O     0.09321    0.00583    0.06783
 23 O    -0.00000    0.03734    0.00649
 24 O    -0.00000    0.00096    1.97298
 25 Ti   -0.00000    0.00086   -2.99696
 26 Ti    0.00000   -0.00003    3.24128
 27 O    -2.33817    0.00042   -1.01770
 28 O     2.33817    0.00042   -1.01770
 29 O    -0.00000    0.00566    0.65924
 30 O    -0.00000    0.00282   -1.94715
 31 Ti   -0.00000    0.01089    2.37303
 32 Ti    0.00000   -0.03518   -0.25726
 33 O    -0.68895    0.00403   -0.06327
 34 O     0.68895    0.00403   -0.06327
 35 O    -0.00000    0.02480   -1.22619
 36 O     0.00000   -0.01721    0.04141
 37 Ti    0.00000   -0.02123   -0.04945
 38 Ti   -0.00000    0.01442   -0.00227
 39 O     0.00903   -0.00443   -0.00423
 40 O    -0.00903   -0.00443   -0.00423
 41 O     0.00000   -0.01324    0.12120
 42 O     0.00000   -0.01590    0.06774
 43 Ti    0.00000   -0.04350   -0.07443
 44 Ti   -0.00000    0.00840    2.57494
 45 O    -0.22317    0.52015    0.05071
 46 O     0.22317    0.52015    0.05071
 47 O    -0.00000    0.00205    0.02472
 48 O    -0.00000    0.00082    1.97602
 49 Ti    0.00000   -0.00310   -2.99998
 50 Ti   -0.00000    0.00150    3.24190
 51 O    -2.33817   -0.00016   -1.01758
 52 O     2.33817   -0.00016   -1.01758
 53 O    -0.00000    0.01500    0.68352
 54 O    -0.00000    0.00026   -1.94799
 55 Ti    0.00000   -0.00448    2.37456
 56 Ti    0.00000   -0.05777   -0.33030
 57 O    -0.69189    0.02708   -0.05504
 58 O     0.69189    0.02708   -0.05504
 59 O    -0.00000    0.04107   -1.24998
 60 O    -0.00000    0.02276    0.02109
 61 Ti   -0.00000    0.01501   -0.06334
 62 Ti   -0.00000    0.02117   -0.05586
 63 O     0.02912    0.01730   -0.00177
 64 O    -0.02912    0.01730   -0.00177
 65 O     0.00000   -0.02093    0.15934
 66 O     0.00000   -0.04335    0.06607
 67 Ti   -0.00000    0.09807   -0.03255
 68 Ti   -0.00000    0.28102   -0.21286
 69 O    -0.32855   -0.48331    0.17978
 70 O     0.32855   -0.48331    0.17978
 71 O     0.00000   -0.03869   -0.06146
 72 O     0.00000   -1.33197    1.33837
 73 N     0.00000   -2.88913   11.46901
 74 O    -0.00000    0.13845   -3.26323
 75 N    -0.00000    3.88430  -12.66159

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O     Ti                
       Ti   Oi    O               
        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    1.122526   26.062242    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.281303   24.921199    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.521777   23.815297    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.751044   23.899635    ( 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  18:27:40  -1.20   +inf  -622.558004    36     1      
iter:   2  18:29:48  -1.80  -2.28  -621.532262    34     1      
iter:   3  18:31:57  -2.14  -2.40  -621.294270    5      1      
iter:   4  18:34:07  -2.49  -2.59  -621.263210    3      1      
iter:   5  18:36:17  -2.17  -2.59  -621.197038    4      1      
iter:   6  18:38:27  -1.54  -2.48  -621.012541    4      1      
iter:   7  18:40:36  -1.81  -2.71  -620.948513    4      1      
iter:   8  18:42:45  -2.56  -2.84  -620.965879    3      1      
iter:   9  18:44:54  -2.71  -2.79  -620.918419    4      1      
iter:  10  18:47:02  -2.76  -3.16  -620.910875    4      1      
iter:  11  18:49:10  -3.01  -3.20  -620.900589    4      1      
iter:  12  18:51:17  -3.18  -3.31  -620.890334    4      1      
iter:  13  18:53:23  -3.54  -3.30  -620.894326    3      1      
iter:  14  18:55:29  -3.72  -3.50  -620.894558    3      1      
iter:  15  18:57:36  -4.10  -3.59  -620.894225    3      1      
iter:  16  18:59:43  -3.96  -3.73  -620.891834    3      1      
iter:  17  19:01:50  -4.44  -3.80  -620.892037    3      1      
iter:  18  19:03:56  -4.81  -3.93  -620.892775    3      1      
iter:  19  19:06:03  -4.92  -4.19  -620.892331    2      1      
iter:  20  19:08:09  -5.06  -4.26  -620.893147    3      1      
iter:  21  19:10:15  -4.96  -4.28  -620.892593    2      1      
iter:  22  19:12:25  -5.52  -4.44  -620.892654    2      1      
iter:  23  19:14:27  -5.54  -4.48  -620.892703    3      1      
iter:  24  19:16:34  -5.69  -4.50  -620.892592    3      1      
iter:  25  19:18:41  -5.73  -4.57  -620.892890    2      1      
iter:  26  19:20:48  -6.29  -4.67  -620.892579    2      1      
iter:  27  19:22:54  -6.22  -4.66  -620.892676    2      1      
iter:  28  19:25:01  -7.02  -4.81  -620.892738    2      1      
iter:  29  19:27:07  -6.85  -4.89  -620.892657    2      1      
iter:  30  19:29:14  -7.06  -4.94  -620.892734    2      1      
iter:  31  19:31:21  -7.11  -5.06  -620.892688    2      1      
iter:  32  19:33:27  -7.09  -5.15  -620.892696    2      1      
iter:  33  19:35:14  -7.42  -5.32  -620.892740    2      1      

Converged after 33 iterations.

Dipole moment: (-53.265093, -47.603611, -0.593890) |e|*Ang

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

Kinetic:       +670.820951
Potential:     -829.029867
External:        +0.000000
XC:            -494.611384
Entropy (-ST):   -0.528909
Local:          +32.192015
--------------------------
Free energy:   -621.157195
Extrapolated:  -620.892740

Fermi level: -7.30132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.47239    0.18821
  0   298     -7.40874    0.16564
  0   299     -7.19874    0.05865
  0   300     -6.15207    0.00000

  1   297     -7.47027    0.37518
  1   298     -7.44622    0.35993
  1   299     -7.25926    0.17617
  1   300     -5.92426    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00022    1.97477
  1 Ti   -0.00000    0.00070   -3.01349
  2 Ti    0.00000   -0.00088    3.24995
  3 O    -2.34195   -0.00017   -1.02082
  4 O     2.34195   -0.00017   -1.02082
  5 O     0.00000   -0.00694    0.67808
  6 O    -0.00000    0.00277   -1.94962
  7 Ti    0.00000   -0.00152    2.35881
  8 Ti   -0.00000    0.09644   -0.26384
  9 O    -0.65473    0.00929   -0.08583
 10 O     0.65473    0.00929   -0.08583
 11 O    -0.00000    0.01691   -1.23401
 12 O    -0.00000    0.00331    0.02389
 13 Ti   -0.00000    0.01775   -0.02731
 14 Ti    0.00000   -0.04707   -0.02704
 15 O     0.02931    0.01239   -0.00690
 16 O    -0.02931    0.01239   -0.00690
 17 O    -0.00000    0.02899    0.04521
 18 O    -0.00000    0.04581    0.06907
 19 Ti    0.00000   -0.01384   -0.03979
 20 Ti    0.00000   -0.19501   -0.01235
 21 O    -0.08168   -0.00746    0.05085
 22 O     0.08168   -0.00746    0.05085
 23 O    -0.00000    0.03599    0.00022
 24 O    -0.00000    0.00096    1.97228
 25 Ti   -0.00000    0.00087   -2.99719
 26 Ti    0.00000   -0.00003    3.24851
 27 O    -2.34158    0.00043   -1.02054
 28 O     2.34158    0.00043   -1.02054
 29 O    -0.00000    0.00568    0.65783
 30 O    -0.00000    0.00283   -1.94794
 31 Ti   -0.00000    0.01077    2.37460
 32 Ti    0.00000   -0.03523   -0.25545
 33 O    -0.68961    0.00402   -0.06345
 34 O     0.68961    0.00402   -0.06345
 35 O    -0.00000    0.02480   -1.22914
 36 O     0.00000   -0.01662    0.04013
 37 Ti    0.00000   -0.02439   -0.04403
 38 Ti   -0.00000    0.01434    0.00004
 39 O     0.00679   -0.00453   -0.00367
 40 O    -0.00679   -0.00453   -0.00367
 41 O     0.00000   -0.01304    0.11306
 42 O     0.00000   -0.01466    0.06299
 43 Ti    0.00000   -0.04971   -0.07172
 44 Ti    0.00000    0.00005    2.52041
 45 O    -0.20441    0.52232    0.03049
 46 O     0.20441    0.52232    0.03049
 47 O    -0.00000    0.00781    0.02742
 48 O    -0.00000    0.00080    1.97532
 49 Ti    0.00000   -0.00315   -3.00025
 50 Ti   -0.00000    0.00151    3.24913
 51 O    -2.34158   -0.00016   -1.02043
 52 O     2.34158   -0.00016   -1.02043
 53 O    -0.00000    0.01501    0.68211
 54 O    -0.00000    0.00025   -1.94876
 55 Ti    0.00000   -0.00444    2.37609
 56 Ti    0.00000   -0.05779   -0.32874
 57 O    -0.69252    0.02712   -0.05526
 58 O     0.69252    0.02712   -0.05526
 59 O    -0.00000    0.04106   -1.25288
 60 O    -0.00000    0.02295    0.02030
 61 Ti   -0.00000    0.01498   -0.05991
 62 Ti   -0.00000    0.02108   -0.05439
 63 O     0.02739    0.01737   -0.00110
 64 O    -0.02739    0.01737   -0.00110
 65 O     0.00000   -0.02180    0.15229
 66 O     0.00000   -0.04391    0.06188
 67 Ti   -0.00000    0.09176   -0.03834
 68 Ti   -0.00000    0.28805   -0.20419
 69 O    -0.31761   -0.47053    0.17753
 70 O     0.31761   -0.47053    0.17753
 71 O     0.00000   -0.04116   -0.05118
 72 O     0.00000   -1.50497    3.43760
 73 N    -0.00000    1.69300   -0.69259
 74 O    -0.00000    0.13070   -3.17315
 75 N     0.00000   -0.39934   -2.72221

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   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    1.113509   26.084057    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.298890   24.908410    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.522293   23.794726    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.758240   23.878428    ( 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  -1.66   +inf  -621.589065    35     1      
iter:   2  19:49:28  -2.05  -2.45  -621.491001    4      1      
iter:   3  19:51:40  -2.45  -2.51  -621.273771    5      1      
iter:   4  19:53:52  -2.67  -2.72  -621.241927    4      1      
iter:   5  19:56:02  -2.59  -2.78  -621.283111    4      1      
iter:   6  19:58:11  -2.43  -2.72  -621.087130    34     1      
iter:   7  20:00:21  -2.19  -3.03  -621.122864    4      1      
iter:   8  20:02:31  -2.11  -2.88  -621.073416    5      1      
iter:   9  20:04:40  -2.66  -3.22  -621.064869    3      1      
iter:  10  20:06:50  -3.21  -3.34  -621.070624    4      1      
iter:  11  20:09:00  -3.53  -3.43  -621.062951    3      1      
iter:  12  20:11:08  -3.38  -3.36  -621.058610    4      1      
iter:  13  20:13:18  -3.67  -3.54  -621.061651    3      1      
iter:  14  20:15:27  -4.11  -3.78  -621.063152    4      1      
iter:  15  20:17:36  -4.19  -3.81  -621.061337    4      1      
iter:  16  20:19:45  -4.53  -3.89  -621.062270    3      1      
iter:  17  20:21:54  -4.54  -4.04  -621.061176    3      1      
iter:  18  20:24:03  -4.86  -4.19  -621.062144    3      1      
iter:  19  20:26:12  -4.87  -4.23  -621.061561    3      1      
iter:  20  20:28:21  -5.32  -4.33  -621.062061    3      1      
iter:  21  20:30:30  -5.36  -4.36  -621.061546    3      1      
iter:  22  20:32:38  -5.44  -4.55  -621.061819    2      1      
iter:  23  20:34:48  -5.56  -4.85  -621.061754    2      1      
iter:  24  20:36:56  -6.08  -4.86  -621.061795    2      1      
iter:  25  20:39:07  -6.09  -4.90  -621.061808    2      1      
iter:  26  20:41:15  -6.12  -4.91  -621.061825    2      1      
iter:  27  20:43:24  -6.35  -4.89  -621.061814    3      1      
iter:  28  20:45:35  -6.77  -4.99  -621.061841    2      1      
iter:  29  20:47:45  -6.46  -5.04  -621.061799    2      1      
iter:  30  20:49:56  -6.77  -5.09  -621.061847    3      1      
iter:  31  20:52:07  -6.29  -5.21  -621.061843    2      1      
iter:  32  20:54:18  -7.15  -5.29  -621.061839    2      1      
iter:  33  20:56:26  -6.81  -5.32  -621.061834    3      1      
iter:  34  20:58:36  -7.44  -5.32  -621.061833    2      1      

Converged after 34 iterations.

Dipole moment: (-53.264564, -47.585492, -0.655386) |e|*Ang

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

Kinetic:       +666.945700
Potential:     -826.166324
External:        +0.000000
XC:            -493.760558
Entropy (-ST):   -0.528278
Local:          +32.183489
--------------------------
Free energy:   -621.325971
Extrapolated:  -621.061833

Fermi level: -7.35870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.53472    0.18961
  0   298     -7.46145    0.16365
  0   299     -7.25333    0.05745
  0   300     -6.20879    0.00000

  1   297     -7.53413    0.37888
  1   298     -7.50246    0.35915
  1   299     -7.31342    0.17275
  1   300     -5.98098    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00024    1.97515
  1 Ti   -0.00000    0.00069   -3.01359
  2 Ti    0.00000   -0.00088    3.24770
  3 O    -2.34141   -0.00017   -1.02060
  4 O     2.34141   -0.00017   -1.02060
  5 O     0.00000   -0.00695    0.67768
  6 O    -0.00000    0.00275   -1.94925
  7 Ti    0.00000   -0.00160    2.35824
  8 Ti   -0.00000    0.09657   -0.26258
  9 O    -0.65438    0.00930   -0.08595
 10 O     0.65438    0.00930   -0.08595
 11 O    -0.00000    0.01689   -1.23384
 12 O    -0.00000    0.00358    0.02123
 13 Ti   -0.00000    0.01731   -0.02215
 14 Ti    0.00000   -0.04708   -0.02244
 15 O     0.02889    0.01239   -0.00748
 16 O    -0.02889    0.01239   -0.00748
 17 O    -0.00000    0.02654    0.03364
 18 O    -0.00000    0.04350    0.05989
 19 Ti    0.00000   -0.01890   -0.03410
 20 Ti    0.00000   -0.15910   -0.03292
 21 O    -0.07532   -0.00255    0.05660
 22 O     0.07532   -0.00255    0.05660
 23 O    -0.00000    0.02999    0.00307
 24 O    -0.00000    0.00096    1.97266
 25 Ti   -0.00000    0.00088   -2.99724
 26 Ti    0.00000   -0.00003    3.24628
 27 O    -2.34104    0.00042   -1.02031
 28 O     2.34104    0.00042   -1.02031
 29 O    -0.00000    0.00567    0.65722
 30 O    -0.00000    0.00282   -1.94758
 31 Ti   -0.00000    0.01091    2.37407
 32 Ti    0.00000   -0.03520   -0.25372
 33 O    -0.68926    0.00396   -0.06358
 34 O     0.68926    0.00396   -0.06358
 35 O    -0.00000    0.02478   -1.22897
 36 O     0.00000   -0.01674    0.03600
 37 Ti    0.00000   -0.02262   -0.03663
 38 Ti   -0.00000    0.01415    0.00335
 39 O     0.00589   -0.00429   -0.00413
 40 O    -0.00589   -0.00429   -0.00413
 41 O     0.00000   -0.01327    0.09998
 42 O     0.00000   -0.01504    0.05276
 43 Ti    0.00000   -0.03523   -0.06724
 44 Ti   -0.00000    0.01364    2.37529
 45 O    -0.17352    0.47684    0.01145
 46 O     0.17352    0.47684    0.01145
 47 O    -0.00000    0.00441    0.01805
 48 O    -0.00000    0.00082    1.97570
 49 Ti    0.00000   -0.00315   -3.00029
 50 Ti   -0.00000    0.00150    3.24688
 51 O    -2.34103   -0.00015   -1.02020
 52 O     2.34103   -0.00015   -1.02020
 53 O    -0.00000    0.01503    0.68170
 54 O    -0.00000    0.00027   -1.94839
 55 Ti    0.00000   -0.00451    2.37558
 56 Ti    0.00000   -0.05794   -0.32742
 57 O    -0.69219    0.02717   -0.05538
 58 O     0.69219    0.02717   -0.05538
 59 O    -0.00000    0.04104   -1.25274
 60 O    -0.00000    0.02283    0.01747
 61 Ti   -0.00000    0.01375   -0.05213
 62 Ti   -0.00000    0.02111   -0.05037
 63 O     0.02644    0.01725   -0.00168
 64 O    -0.02644    0.01725   -0.00168
 65 O     0.00000   -0.02017    0.13914
 66 O     0.00000   -0.04026    0.05262
 67 Ti   -0.00000    0.08161   -0.02886
 68 Ti   -0.00000    0.24801   -0.18426
 69 O    -0.28664   -0.42278    0.15806
 70 O     0.28664   -0.42278    0.15806
 71 O     0.00000   -0.03231   -0.05424
 72 O     0.00000   -0.84618    0.03240
 73 N    -0.00000    1.07634    2.00674
 74 O    -0.00000    0.11826   -2.99483
 75 N     0.00000   -0.56463   -1.78733

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   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    1.107249   26.085203    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.315349   24.913066    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.522861   23.771203    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.764183   23.861084    ( 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  -2.19   +inf  -621.214606    5      1      
iter:   2  21:06:47  -2.71  -2.91  -621.300046    3      1      
iter:   3  21:09:00  -3.14  -2.73  -621.228835    4      1      
iter:   4  21:11:13  -3.37  -2.96  -621.206237    4      1      
iter:   5  21:13:26  -3.67  -3.12  -621.190370    4      1      
iter:   6  21:15:38  -3.23  -3.25  -621.188003    4      1      
iter:   7  21:17:51  -2.87  -3.25  -621.172619    4      1      
iter:   8  21:20:04  -3.80  -3.60  -621.171311    3      1      
iter:   9  21:22:15  -4.31  -3.68  -621.172802    3      1      
iter:  10  21:24:27  -4.07  -3.73  -621.168819    4      1      
iter:  11  21:26:39  -4.33  -3.69  -621.170931    2      1      
iter:  12  21:28:33  -4.44  -3.92  -621.170179    3      1      
iter:  13  21:30:46  -4.58  -4.03  -621.170039    3      1      
iter:  14  21:32:58  -4.75  -4.09  -621.171247    3      1      
iter:  15  21:35:10  -5.16  -4.19  -621.170506    3      1      
iter:  16  21:37:23  -5.17  -4.37  -621.170474    3      1      
iter:  17  21:39:36  -5.65  -4.45  -621.170169    3      1      
iter:  18  21:41:48  -5.76  -4.51  -621.170410    2      1      
iter:  19  21:44:01  -6.00  -4.76  -621.170501    3      1      
iter:  20  21:46:14  -5.94  -4.85  -621.170596    2      1      
iter:  21  21:48:26  -6.25  -4.86  -621.170569    3      1      
iter:  22  21:50:39  -6.41  -4.95  -621.170486    2      1      
iter:  23  21:52:52  -6.70  -5.10  -621.170518    2      1      
iter:  24  21:55:04  -6.77  -5.13  -621.170428    2      1      
iter:  25  21:57:17  -6.79  -5.11  -621.170447    2      1      
iter:  26  21:59:30  -7.10  -5.23  -621.170505    2      1      
iter:  27  22:01:42  -7.36  -5.48  -621.170488    2      1      
iter:  28  22:03:40  -7.79  -5.53  -621.170501    2      1      

Converged after 28 iterations.

Dipole moment: (-53.263711, -47.581137, -0.636328) |e|*Ang

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

Kinetic:       +665.722992
Potential:     -825.279211
External:        +0.000000
XC:            -493.531120
Entropy (-ST):   -0.526911
Local:          +32.180293
--------------------------
Free energy:   -621.433956
Extrapolated:  -621.170501

Fermi level: -7.34092

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51693    0.18960
  0   298     -7.43849    0.16139
  0   299     -7.23227    0.05606
  0   300     -6.19099    0.00000

  1   297     -7.52243    0.38221
  1   298     -7.48363    0.35842
  1   299     -7.29198    0.16890
  1   300     -5.96319    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00024    1.97489
  1 Ti   -0.00000    0.00069   -3.01234
  2 Ti    0.00000   -0.00088    3.24881
  3 O    -2.34154   -0.00017   -1.02073
  4 O     2.34154   -0.00017   -1.02073
  5 O     0.00000   -0.00697    0.67675
  6 O    -0.00000    0.00274   -1.94961
  7 Ti    0.00000   -0.00165    2.35822
  8 Ti   -0.00000    0.09670   -0.26053
  9 O    -0.65392    0.00929   -0.08620
 10 O     0.65392    0.00929   -0.08620
 11 O    -0.00000    0.01685   -1.23382
 12 O    -0.00000    0.00397    0.01775
 13 Ti   -0.00000    0.01765   -0.01531
 14 Ti    0.00000   -0.04717   -0.01845
 15 O     0.02786    0.01242   -0.00813
 16 O    -0.02786    0.01242   -0.00813
 17 O    -0.00000    0.02424    0.01522
 18 O    -0.00000    0.04070    0.05082
 19 Ti    0.00000   -0.01712   -0.03300
 20 Ti    0.00000   -0.12397   -0.01159
 21 O    -0.06297   -0.00427    0.05486
 22 O     0.06297   -0.00427    0.05486
 23 O    -0.00000    0.02239    0.00603
 24 O    -0.00000    0.00096    1.97240
 25 Ti   -0.00000    0.00090   -2.99594
 26 Ti    0.00000   -0.00002    3.24741
 27 O    -2.34117    0.00042   -1.02044
 28 O     2.34117    0.00042   -1.02044
 29 O    -0.00000    0.00567    0.65610
 30 O    -0.00000    0.00282   -1.94794
 31 Ti   -0.00000    0.01099    2.37403
 32 Ti    0.00000   -0.03518   -0.25120
 33 O    -0.68880    0.00389   -0.06385
 34 O     0.68880    0.00389   -0.06385
 35 O    -0.00000    0.02477   -1.22897
 36 O     0.00000   -0.01678    0.03105
 37 Ti    0.00000   -0.02193   -0.02754
 38 Ti   -0.00000    0.01395    0.00642
 39 O     0.00437   -0.00404   -0.00461
 40 O    -0.00437   -0.00404   -0.00461
 41 O     0.00000   -0.01331    0.08461
 42 O     0.00000   -0.01467    0.04258
 43 Ti    0.00000   -0.02485   -0.06329
 44 Ti   -0.00000    0.01391    2.16537
 45 O    -0.13506    0.42845   -0.01316
 46 O     0.13506    0.42845   -0.01316
 47 O    -0.00000    0.00514    0.01370
 48 O    -0.00000    0.00082    1.97545
 49 Ti    0.00000   -0.00317   -2.99898
 50 Ti   -0.00000    0.00149    3.24801
 51 O    -2.34116   -0.00015   -1.02032
 52 O     2.34116   -0.00015   -1.02032
 53 O    -0.00000    0.01505    0.68077
 54 O    -0.00000    0.00028   -1.94875
 55 Ti    0.00000   -0.00453    2.37555
 56 Ti    0.00000   -0.05808   -0.32537
 57 O    -0.69173    0.02723   -0.05565
 58 O     0.69173    0.02723   -0.05565
 59 O    -0.00000    0.04104   -1.25275
 60 O    -0.00000    0.02253    0.01396
 61 Ti   -0.00000    0.01262   -0.04328
 62 Ti   -0.00000    0.02119   -0.04657
 63 O     0.02502    0.01708   -0.00219
 64 O    -0.02502    0.01708   -0.00219
 65 O     0.00000   -0.01866    0.12282
 66 O     0.00000   -0.03697    0.04321
 67 Ti   -0.00000    0.06787   -0.02547
 68 Ti   -0.00000    0.21198   -0.16358
 69 O    -0.24848   -0.36782    0.13796
 70 O     0.24848   -0.36782    0.13796
 71 O     0.00000   -0.02482   -0.04758
 72 O     0.00000   -0.65409   -0.16962
 73 N    -0.00000    1.40607    0.31259
 74 O    -0.00000    0.16817   -2.74354
 75 N     0.00000   -1.17562    0.01552

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   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    1.101327   26.084207    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.334248   24.911192    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.524139   23.745204    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.766239   23.851569    ( 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  22:08:39  -2.32   +inf  -621.416445    4      1      
iter:   2  22:10:52  -2.56  -2.65  -621.514091    4      1      
iter:   3  22:13:05  -3.10  -2.54  -621.321487    4      1      
iter:   4  22:15:16  -3.54  -2.89  -621.274919    4      1      
iter:   5  22:17:28  -3.38  -3.20  -621.262738    4      1      
iter:   6  22:19:42  -3.92  -3.46  -621.270732    3      1      
iter:   7  22:21:54  -3.73  -3.29  -621.272058    4      1      
iter:   8  22:24:06  -3.58  -3.28  -621.259148    4      1      
iter:   9  22:26:19  -4.04  -3.80  -621.260386    3      1      
iter:  10  22:28:32  -4.50  -3.93  -621.261022    3      1      
iter:  11  22:30:44  -4.69  -4.04  -621.261130    3      1      
iter:  12  22:32:56  -4.70  -4.10  -621.260572    3      1      
iter:  13  22:35:08  -4.66  -4.32  -621.261010    3      1      
iter:  14  22:37:21  -5.41  -4.38  -621.260896    2      1      
iter:  15  22:39:33  -4.91  -4.40  -621.260822    2      1      
iter:  16  22:41:45  -5.06  -4.32  -621.260543    3      1      
iter:  17  22:43:59  -5.74  -4.54  -621.260864    3      1      
iter:  18  22:46:11  -5.19  -4.72  -621.260740    3      1      
iter:  19  22:48:24  -5.90  -4.78  -621.260822    2      1      
iter:  20  22:50:37  -5.78  -4.95  -621.260825    2      1      
iter:  21  22:52:50  -6.61  -5.01  -621.260825    2      1      
iter:  22  22:55:02  -6.78  -5.06  -621.260874    2      1      
iter:  23  22:57:15  -7.27  -5.13  -621.260805    1      1      
iter:  24  22:59:28  -7.24  -5.31  -621.260840    2      1      
iter:  25  23:01:41  -7.08  -5.37  -621.260811    2      1      
iter:  26  23:03:54  -7.90  -5.44  -621.260817    2      1      

Converged after 26 iterations.

Dipole moment: (-53.262840, -47.570812, -0.645479) |e|*Ang

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

Kinetic:       +666.425632
Potential:     -825.908256
External:        +0.000000
XC:            -493.692305
Entropy (-ST):   -0.525386
Local:          +32.176804
--------------------------
Free energy:   -621.523510
Extrapolated:  -621.260817

Fermi level: -7.34947

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.52517    0.18952
  0   298     -7.44069    0.15855
  0   299     -7.23714    0.05454
  0   300     -6.19927    0.00000

  1   297     -7.53036    0.38188
  1   298     -7.49033    0.35713
  1   299     -7.29639    0.16459
  1   300     -5.97147    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00025    1.97469
  1 Ti   -0.00000    0.00069   -3.01151
  2 Ti    0.00000   -0.00088    3.24871
  3 O    -2.34136   -0.00017   -1.02074
  4 O     2.34136   -0.00017   -1.02074
  5 O     0.00000   -0.00699    0.67593
  6 O    -0.00000    0.00271   -1.94967
  7 Ti    0.00000   -0.00164    2.35816
  8 Ti   -0.00000    0.09685   -0.25840
  9 O    -0.65345    0.00931   -0.08640
 10 O     0.65345    0.00931   -0.08640
 11 O    -0.00000    0.01680   -1.23358
 12 O    -0.00000    0.00429    0.01417
 13 Ti   -0.00000    0.01726   -0.00858
 14 Ti    0.00000   -0.04735   -0.01442
 15 O     0.02693    0.01244   -0.00874
 16 O    -0.02693    0.01244   -0.00874
 17 O    -0.00000    0.02176   -0.00217
 18 O    -0.00000    0.03742    0.04049
 19 Ti    0.00000   -0.01692   -0.03198
 20 Ti    0.00000   -0.07932    0.00261
 21 O    -0.05146   -0.00318    0.05864
 22 O     0.05146   -0.00318    0.05864
 23 O    -0.00000    0.01323    0.01372
 24 O    -0.00000    0.00096    1.97219
 25 Ti   -0.00000    0.00092   -2.99504
 26 Ti    0.00000   -0.00003    3.24732
 27 O    -2.34099    0.00041   -1.02046
 28 O     2.34099    0.00041   -1.02046
 29 O    -0.00000    0.00567    0.65500
 30 O    -0.00000    0.00281   -1.94801
 31 Ti   -0.00000    0.01103    2.37396
 32 Ti    0.00000   -0.03516   -0.24846
 33 O    -0.68832    0.00380   -0.06407
 34 O     0.68832    0.00380   -0.06407
 35 O    -0.00000    0.02475   -1.22876
 36 O     0.00000   -0.01690    0.02569
 37 Ti    0.00000   -0.01980   -0.01778
 38 Ti   -0.00000    0.01395    0.00916
 39 O     0.00279   -0.00366   -0.00501
 40 O    -0.00279   -0.00366   -0.00501
 41 O     0.00000   -0.01341    0.06687
 42 O     0.00000   -0.01430    0.03155
 43 Ti    0.00000   -0.01143   -0.05927
 44 Ti   -0.00000    0.01573    1.88298
 45 O    -0.09292    0.36853   -0.03636
 46 O     0.09292    0.36853   -0.03636
 47 O    -0.00000    0.00425    0.00840
 48 O    -0.00000    0.00083    1.97524
 49 Ti    0.00000   -0.00319   -2.99808
 50 Ti   -0.00000    0.00150    3.24790
 51 O    -2.34098   -0.00015   -1.02034
 52 O     2.34098   -0.00015   -1.02034
 53 O    -0.00000    0.01508    0.67992
 54 O    -0.00000    0.00031   -1.94881
 55 Ti    0.00000   -0.00457    2.37551
 56 Ti    0.00000   -0.05823   -0.32319
 57 O    -0.69127    0.02731   -0.05586
 58 O     0.69127    0.02731   -0.05586
 59 O    -0.00000    0.04104   -1.25253
 60 O    -0.00000    0.02242    0.01029
 61 Ti   -0.00000    0.01096   -0.03333
 62 Ti   -0.00000    0.02117   -0.04255
 63 O     0.02342    0.01682   -0.00261
 64 O    -0.02342    0.01682   -0.00261
 65 O     0.00000   -0.01697    0.10523
 66 O     0.00000   -0.03313    0.03266
 67 Ti   -0.00000    0.05270   -0.02149
 68 Ti   -0.00000    0.16824   -0.14112
 69 O    -0.20443   -0.30369    0.11393
 70 O     0.20443   -0.30369    0.11393
 71 O     0.00000   -0.01468   -0.04115
 72 O     0.00000   -0.45457   -0.61760
 73 N    -0.00000    1.09925    0.47261
 74 O    -0.00000    0.16226   -2.36106
 75 N     0.00000   -1.12170    0.29362

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   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    1.095701   26.080584    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.351692   24.913332    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.525809   23.717488    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.769171   23.839616    ( 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  23:08:54  -2.25   +inf  -621.459899    4      1      
iter:   2  23:11:05  -2.57  -2.69  -621.537846    4      1      
iter:   3  23:13:16  -3.08  -2.56  -621.390413    4      1      
iter:   4  23:15:28  -3.44  -2.92  -621.349999    4      1      
iter:   5  23:17:41  -3.39  -3.22  -621.337727    4      1      
iter:   6  23:19:53  -3.70  -3.44  -621.364389    4      1      
iter:   7  23:22:05  -3.21  -3.04  -621.352636    4      1      
iter:   8  23:24:17  -3.58  -3.16  -621.332794    4      1      
iter:   9  23:26:29  -4.00  -3.77  -621.334404    3      1      
iter:  10  23:28:40  -4.29  -3.79  -621.333967    3      1      
iter:  11  23:30:52  -4.53  -3.90  -621.334422    3      1      
iter:  12  23:33:04  -4.60  -3.92  -621.332865    3      1      
iter:  13  23:35:16  -4.80  -4.11  -621.333156    3      1      
iter:  14  23:37:27  -5.20  -4.18  -621.333200    2      1      
iter:  15  23:39:38  -5.52  -4.28  -621.333704    3      1      
iter:  16  23:41:31  -5.66  -4.33  -621.333312    3      1      
iter:  17  23:43:22  -5.90  -4.46  -621.333465    3      1      
iter:  18  23:45:12  -5.82  -4.53  -621.333440    3      1      
iter:  19  23:47:02  -5.91  -4.74  -621.333334    2      1      
iter:  20  23:48:51  -6.47  -4.93  -621.333433    2      1      
iter:  21  23:50:41  -6.59  -4.95  -621.333366    2      1      
iter:  22  23:52:31  -6.93  -5.02  -621.333379    2      1      
iter:  23  23:54:21  -7.19  -5.04  -621.333399    2      1      
iter:  24  23:56:11  -7.07  -5.10  -621.333364    2      1      
iter:  25  23:58:02  -7.72  -5.20  -621.333399    2      1      

Converged after 25 iterations.

Dipole moment: (-53.261856, -47.565099, -0.636108) |e|*Ang

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

Kinetic:       +667.076638
Potential:     -826.476803
External:        +0.000000
XC:            -493.842324
Entropy (-ST):   -0.523368
Local:          +32.170773
--------------------------
Free energy:   -621.595083
Extrapolated:  -621.333399

Fermi level: -7.34072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51639    0.18951
  0   298     -7.42496    0.15533
  0   299     -7.22441    0.05291
  0   300     -6.19054    0.00000

  1   297     -7.51821    0.38003
  1   298     -7.47927    0.35550
  1   299     -7.28321    0.16003
  1   300     -5.96274    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00025    1.97463
  1 Ti   -0.00000    0.00069   -3.01037
  2 Ti    0.00000   -0.00088    3.24925
  3 O    -2.34140   -0.00017   -1.02073
  4 O     2.34140   -0.00017   -1.02073
  5 O     0.00000   -0.00702    0.67502
  6 O    -0.00000    0.00270   -1.95008
  7 Ti    0.00000   -0.00165    2.35820
  8 Ti   -0.00000    0.09701   -0.25590
  9 O    -0.65302    0.00932   -0.08669
 10 O     0.65302    0.00932   -0.08669
 11 O    -0.00000    0.01676   -1.23352
 12 O    -0.00000    0.00469    0.01038
 13 Ti   -0.00000    0.01731   -0.00086
 14 Ti    0.00000   -0.04753   -0.00976
 15 O     0.02575    0.01248   -0.00930
 16 O    -0.02575    0.01248   -0.00930
 17 O    -0.00000    0.01897   -0.02207
 18 O    -0.00000    0.03395    0.03025
 19 Ti    0.00000   -0.01535   -0.03225
 20 Ti    0.00000   -0.03353    0.02555
 21 O    -0.03767   -0.00375    0.06029
 22 O     0.03767   -0.00375    0.06029
 23 O    -0.00000    0.00361    0.02095
 24 O    -0.00000    0.00095    1.97215
 25 Ti   -0.00000    0.00095   -2.99383
 26 Ti    0.00000   -0.00003    3.24788
 27 O    -2.34103    0.00041   -1.02045
 28 O     2.34103    0.00041   -1.02045
 29 O    -0.00000    0.00567    0.65385
 30 O    -0.00000    0.00281   -1.94843
 31 Ti   -0.00000    0.01109    2.37398
 32 Ti    0.00000   -0.03517   -0.24535
 33 O    -0.68790    0.00371   -0.06439
 34 O     0.68790    0.00371   -0.06439
 35 O    -0.00000    0.02472   -1.22873
 36 O     0.00000   -0.01701    0.01995
 37 Ti    0.00000   -0.01794   -0.00667
 38 Ti   -0.00000    0.01375    0.01208
 39 O     0.00086   -0.00329   -0.00541
 40 O    -0.00086   -0.00329   -0.00541
 41 O     0.00000   -0.01346    0.04783
 42 O     0.00000   -0.01388    0.02067
 43 Ti   -0.00000    0.00130   -0.05614
 44 Ti   -0.00000    0.01562    1.50387
 45 O    -0.04565    0.30441   -0.06355
 46 O     0.04565    0.30441   -0.06355
 47 O    -0.00000    0.00447    0.00542
 48 O    -0.00000    0.00084    1.97518
 49 Ti    0.00000   -0.00321   -2.99686
 50 Ti   -0.00000    0.00149    3.24845
 51 O    -2.34102   -0.00014   -1.02034
 52 O     2.34102   -0.00014   -1.02034
 53 O    -0.00000    0.01511    0.67900
 54 O    -0.00000    0.00033   -1.94922
 55 Ti    0.00000   -0.00463    2.37552
 56 Ti    0.00000   -0.05838   -0.32067
 57 O    -0.69085    0.02739   -0.05620
 58 O     0.69085    0.02739   -0.05620
 59 O    -0.00000    0.04105   -1.25250
 60 O    -0.00000    0.02219    0.00638
 61 Ti   -0.00000    0.00907   -0.02224
 62 Ti   -0.00000    0.02133   -0.03810
 63 O     0.02155    0.01655   -0.00305
 64 O    -0.02155    0.01655   -0.00305
 65 O     0.00000   -0.01509    0.08635
 66 O     0.00000   -0.02913    0.02215
 67 Ti   -0.00000    0.03652   -0.01943
 68 Ti   -0.00000    0.12278   -0.11688
 69 O    -0.15538   -0.23349    0.08752
 70 O     0.15538   -0.23349    0.08752
 71 O     0.00000   -0.00478   -0.03179
 72 O     0.00000   -0.30749   -0.60145
 73 N    -0.00000    1.11344   -0.42905
 74 O    -0.00000    0.06559   -1.88855
 75 N     0.00000   -1.30992    1.17849

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   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    1.090452   26.076763    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.369265   24.912618    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.526421   23.690614    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.770402   23.831480    ( 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  -2.31   +inf  -621.592331    4      1      
iter:   2  00:05:16  -2.51  -2.60  -621.635822    4      1      
iter:   3  00:07:09  -3.08  -2.54  -621.462834    4      1      
iter:   4  00:09:02  -3.54  -2.86  -621.405039    4      1      
iter:   5  00:10:55  -3.33  -3.17  -621.386932    4      1      
iter:   6  00:12:48  -3.98  -3.48  -621.389914    3      1      
iter:   7  00:14:42  -4.20  -3.64  -621.396613    3      1      
iter:   8  00:16:35  -4.02  -3.38  -621.385802    4      1      
iter:   9  00:18:28  -3.94  -3.76  -621.387528    3      1      
iter:  10  00:20:21  -4.44  -4.00  -621.387187    2      1      
iter:  11  00:22:14  -4.77  -4.02  -621.387540    2      1      
iter:  12  00:24:06  -5.08  -4.10  -621.387424    2      1      
iter:  13  00:25:59  -5.03  -4.22  -621.387625    3      1      
iter:  14  00:27:52  -5.53  -4.39  -621.388293    3      1      
iter:  15  00:29:45  -5.59  -4.38  -621.387870    2      1      
iter:  16  00:31:38  -5.46  -4.55  -621.387852    2      1      
iter:  17  00:33:31  -6.14  -4.64  -621.387788    2      1      
iter:  18  00:35:25  -5.61  -4.69  -621.387658    2      1      
iter:  19  00:37:18  -6.20  -4.71  -621.387605    2      1      
iter:  20  00:39:11  -5.92  -4.80  -621.387709    2      1      
iter:  21  00:41:05  -6.90  -5.01  -621.387709    2      1      
iter:  22  00:42:58  -6.53  -5.09  -621.387790    2      1      
iter:  23  00:44:51  -7.14  -5.14  -621.387678    2      1      
iter:  24  00:46:45  -6.86  -5.15  -621.387725    2      1      
iter:  25  00:48:39  -7.23  -5.40  -621.387744    2      1      
iter:  26  00:50:32  -7.16  -5.48  -621.387754    2      1      
iter:  27  00:52:25  -7.89  -5.54  -621.387751    2      1      

Converged after 27 iterations.

Dipole moment: (-53.260811, -47.556896, -0.639823) |e|*Ang

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

Kinetic:       +668.390644
Potential:     -827.554596
External:        +0.000000
XC:            -494.129616
Entropy (-ST):   -0.521362
Local:          +32.166498
--------------------------
Free energy:   -621.648432
Extrapolated:  -621.387751

Fermi level: -7.34425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51956    0.18941
  0   298     -7.42131    0.15192
  0   299     -7.22405    0.05136
  0   300     -6.19382    0.00000

  1   297     -7.51812    0.37801
  1   298     -7.48010    0.35357
  1   299     -7.28243    0.15564
  1   300     -5.96602    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00027    1.97389
  1 Ti   -0.00000    0.00069   -3.01013
  2 Ti    0.00000   -0.00088    3.24927
  3 O    -2.34123   -0.00016   -1.02089
  4 O     2.34123   -0.00016   -1.02089
  5 O     0.00000   -0.00704    0.67377
  6 O    -0.00000    0.00268   -1.95020
  7 Ti    0.00000   -0.00166    2.35798
  8 Ti   -0.00000    0.09716   -0.25389
  9 O    -0.65254    0.00932   -0.08694
 10 O     0.65254    0.00932   -0.08694
 11 O    -0.00000    0.01672   -1.23328
 12 O    -0.00000    0.00496    0.00662
 13 Ti   -0.00000    0.01693    0.00624
 14 Ti    0.00000   -0.04774   -0.00577
 15 O     0.02462    0.01252   -0.00982
 16 O    -0.02462    0.01252   -0.00982
 17 O    -0.00000    0.01627   -0.03991
 18 O    -0.00000    0.03052    0.02076
 19 Ti    0.00000   -0.01450   -0.03333
 20 Ti   -0.00000    0.01437    0.04378
 21 O    -0.02499   -0.00320    0.06384
 22 O     0.02499   -0.00320    0.06384
 23 O     0.00000   -0.00574    0.02825
 24 O    -0.00000    0.00095    1.97139
 25 Ti   -0.00000    0.00096   -2.99352
 26 Ti    0.00000   -0.00003    3.24791
 27 O    -2.34085    0.00041   -1.02061
 28 O     2.34085    0.00041   -1.02061
 29 O    -0.00000    0.00567    0.65231
 30 O    -0.00000    0.00281   -1.94857
 31 Ti   -0.00000    0.01116    2.37375
 32 Ti    0.00000   -0.03515   -0.24270
 33 O    -0.68741    0.00362   -0.06466
 34 O     0.68741    0.00362   -0.06466
 35 O    -0.00000    0.02472   -1.22848
 36 O     0.00000   -0.01714    0.01423
 37 Ti    0.00000   -0.01530    0.00389
 38 Ti   -0.00000    0.01376    0.01431
 39 O    -0.00103   -0.00285   -0.00569
 40 O     0.00103   -0.00285   -0.00569
 41 O     0.00000   -0.01361    0.02875
 42 O     0.00000   -0.01352    0.01094
 43 Ti   -0.00000    0.01381   -0.05388
 44 Ti   -0.00000    0.01356    1.06806
 45 O     0.00088    0.23987   -0.08848
 46 O    -0.00088    0.23987   -0.08848
 47 O    -0.00000    0.00411    0.00230
 48 O    -0.00000    0.00085    1.97444
 49 Ti    0.00000   -0.00322   -2.99654
 50 Ti   -0.00000    0.00149    3.24846
 51 O    -2.34085   -0.00014   -1.02050
 52 O     2.34085   -0.00014   -1.02050
 53 O    -0.00000    0.01514    0.67774
 54 O    -0.00000    0.00035   -1.94934
 55 Ti    0.00000   -0.00468    2.37531
 56 Ti    0.00000   -0.05854   -0.31861
 57 O    -0.69037    0.02748   -0.05647
 58 O     0.69037    0.02748   -0.05647
 59 O    -0.00000    0.04104   -1.25229
 60 O    -0.00000    0.02211    0.00252
 61 Ti   -0.00000    0.00695   -0.01138
 62 Ti   -0.00000    0.02133   -0.03388
 63 O     0.01968    0.01618   -0.00336
 64 O    -0.01968    0.01618   -0.00336
 65 O     0.00000   -0.01320    0.06818
 66 O     0.00000   -0.02515    0.01221
 67 Ti   -0.00000    0.02142   -0.01756
 68 Ti   -0.00000    0.07583   -0.09408
 69 O    -0.10697   -0.16395    0.06255
 70 O     0.10697   -0.16395    0.06255
 71 O    -0.00000    0.00526   -0.02391
 72 O     0.00000   -0.11435   -0.75380
 73 N    -0.00000    0.90383   -0.47829
 74 O    -0.00000    0.15216   -1.34271
 75 N     0.00000   -1.26157    1.47152

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                N O               
          OTi   N   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    1.086874   26.071276    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.384804   24.913284    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.528432   23.667693    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.770771   23.826032    ( 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  -2.39   +inf  -621.647818    4      1      
iter:   2  00:58:42  -2.53  -2.58  -621.652173    4      1      
iter:   3  01:00:35  -3.10  -2.55  -621.498843    4      1      
iter:   4  01:02:29  -3.61  -2.86  -621.440303    4      1      
iter:   5  01:04:22  -3.44  -3.18  -621.420891    4      1      
iter:   6  01:06:15  -4.02  -3.58  -621.423664    3      1      
iter:   7  01:08:08  -4.17  -3.65  -621.429308    3      1      
iter:   8  01:10:01  -3.66  -3.45  -621.420777    3      1      
iter:   9  01:11:53  -3.66  -3.82  -621.422240    3      1      
iter:  10  01:13:45  -4.29  -4.02  -621.421847    3      1      
iter:  11  01:15:38  -4.46  -4.01  -621.422848    3      1      
iter:  12  01:17:30  -4.85  -4.04  -621.422454    3      1      
iter:  13  01:19:24  -4.26  -4.16  -621.421994    3      1      
iter:  14  01:21:18  -4.87  -4.18  -621.422345    3      1      
iter:  15  01:23:11  -5.70  -4.54  -621.422349    3      1      
iter:  16  01:25:04  -5.99  -4.60  -621.422361    2      1      
iter:  17  01:26:57  -6.48  -4.65  -621.422235    2      1      
iter:  18  01:28:51  -5.97  -4.72  -621.422581    2      1      
iter:  19  01:30:44  -5.93  -4.70  -621.422408    2      1      
iter:  20  01:32:38  -6.28  -4.85  -621.422408    2      1      
iter:  21  01:34:32  -7.02  -4.89  -621.422418    2      1      
iter:  22  01:36:25  -6.69  -4.89  -621.422373    2      1      
iter:  23  01:38:19  -6.65  -5.00  -621.422313    2      1      
iter:  24  01:40:02  -6.26  -5.07  -621.422392    3      1      
iter:  25  01:41:45  -6.63  -5.00  -621.422319    2      1      
iter:  26  01:43:29  -6.53  -5.10  -621.422369    2      1      
iter:  27  01:45:12  -6.69  -5.16  -621.422254    2      1      
iter:  28  01:46:55  -7.04  -5.11  -621.422297    2      1      
iter:  29  01:48:38  -7.66  -5.37  -621.422314    2      1      

Converged after 29 iterations.

Dipole moment: (-53.259909, -47.549302, -0.638352) |e|*Ang

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

Kinetic:       +670.014085
Potential:     -828.855356
External:        +0.000000
XC:            -494.483175
Entropy (-ST):   -0.519423
Local:          +32.161845
--------------------------
Free energy:   -621.682025
Extrapolated:  -621.422314

Fermi level: -7.34300

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51805    0.18934
  0   298     -7.41378    0.14887
  0   299     -7.21945    0.05005
  0   300     -6.19234    0.00000

  1   297     -7.51362    0.37615
  1   298     -7.47627    0.35168
  1   299     -7.27749    0.15193
  1   300     -5.96454    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00028    1.97334
  1 Ti   -0.00000    0.00069   -3.00950
  2 Ti    0.00000   -0.00087    3.24948
  3 O    -2.34115   -0.00016   -1.02103
  4 O     2.34115   -0.00016   -1.02103
  5 O     0.00000   -0.00706    0.67279
  6 O    -0.00000    0.00266   -1.95038
  7 Ti    0.00000   -0.00167    2.35745
  8 Ti   -0.00000    0.09730   -0.25232
  9 O    -0.65216    0.00933   -0.08721
 10 O     0.65216    0.00933   -0.08721
 11 O    -0.00000    0.01669   -1.23312
 12 O    -0.00000    0.00520    0.00342
 13 Ti   -0.00000    0.01655    0.01253
 14 Ti    0.00000   -0.04795   -0.00229
 15 O     0.02355    0.01253   -0.01017
 16 O    -0.02355    0.01253   -0.01017
 17 O    -0.00000    0.01373   -0.05511
 18 O    -0.00000    0.02759    0.01299
 19 Ti    0.00000   -0.01308   -0.03470
 20 Ti   -0.00000    0.05526    0.06205
 21 O    -0.01401   -0.00287    0.06700
 22 O     0.01401   -0.00287    0.06700
 23 O     0.00000   -0.01383    0.03532
 24 O    -0.00000    0.00095    1.97085
 25 Ti   -0.00000    0.00097   -2.99282
 26 Ti    0.00000   -0.00003    3.24814
 27 O    -2.34078    0.00040   -1.02074
 28 O     2.34078    0.00040   -1.02074
 29 O    -0.00000    0.00567    0.65109
 30 O    -0.00000    0.00281   -1.94877
 31 Ti   -0.00000    0.01125    2.37325
 32 Ti    0.00000   -0.03513   -0.24050
 33 O    -0.68703    0.00354   -0.06494
 34 O     0.68703    0.00354   -0.06494
 35 O    -0.00000    0.02471   -1.22824
 36 O     0.00000   -0.01724    0.00931
 37 Ti    0.00000   -0.01287    0.01306
 38 Ti   -0.00000    0.01374    0.01568
 39 O    -0.00285   -0.00246   -0.00603
 40 O     0.00285   -0.00246   -0.00603
 41 O     0.00000   -0.01371    0.01184
 42 O     0.00000   -0.01315    0.00278
 43 Ti   -0.00000    0.02230   -0.05314
 44 Ti   -0.00000    0.01228    0.61656
 45 O     0.04240    0.18187   -0.11085
 46 O    -0.04240    0.18187   -0.11085
 47 O    -0.00000    0.00397    0.00152
 48 O    -0.00000    0.00087    1.97389
 49 Ti    0.00000   -0.00324   -2.99584
 50 Ti   -0.00000    0.00149    3.24867
 51 O    -2.34077   -0.00014   -1.02063
 52 O     2.34077   -0.00014   -1.02063
 53 O    -0.00000    0.01516    0.67675
 54 O    -0.00000    0.00037   -1.94953
 55 Ti    0.00000   -0.00477    2.37483
 56 Ti    0.00000   -0.05870   -0.31697
 57 O    -0.69000    0.02755   -0.05674
 58 O     0.69000    0.02755   -0.05674
 59 O    -0.00000    0.04103   -1.25212
 60 O    -0.00000    0.02203   -0.00076
 61 Ti   -0.00000    0.00503   -0.00206
 62 Ti   -0.00000    0.02139   -0.03044
 63 O     0.01787    0.01589   -0.00375
 64 O    -0.01787    0.01589   -0.00375
 65 O     0.00000   -0.01136    0.05255
 66 O     0.00000   -0.02183    0.00418
 67 Ti   -0.00000    0.00985   -0.01777
 68 Ti   -0.00000    0.03631   -0.07454
 69 O    -0.06315   -0.10164    0.03829
 70 O     0.06315   -0.10164    0.03829
 71 O    -0.00000    0.01382   -0.01619
 72 O     0.00000   -0.02552   -0.66250
 73 N    -0.00000    0.76028   -0.72444
 74 O    -0.00000    0.18472   -0.83053
 75 N     0.00000   -1.19712    1.61291

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                N O               
          OTi   N   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    1.083909   26.066769    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.398717   24.913091    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.531295   23.649045    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.770574   23.821457    ( 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  01:52:59  -2.53   +inf  -621.598517    4      1      
iter:   2  01:54:52  -2.69  -2.65  -621.615564    4      1      
iter:   3  01:56:44  -3.24  -2.57  -621.495330    4      1      
iter:   4  01:58:37  -3.75  -2.96  -621.451786    4      1      
iter:   5  02:00:30  -3.59  -3.29  -621.437868    4      1      
iter:   6  02:02:23  -4.20  -3.64  -621.440975    3      1      
iter:   7  02:04:17  -4.42  -3.76  -621.445888    3      1      
iter:   8  02:06:10  -4.01  -3.53  -621.439496    3      1      
iter:   9  02:08:04  -4.11  -3.97  -621.439775    3      1      
iter:  10  02:09:56  -4.45  -4.13  -621.440190    2      1      
iter:  11  02:11:49  -5.31  -4.13  -621.439735    3      1      
iter:  12  02:13:43  -4.83  -4.22  -621.439998    3      1      
iter:  13  02:15:36  -5.55  -4.37  -621.439668    2      1      
iter:  14  02:17:29  -5.84  -4.44  -621.440457    3      1      
iter:  15  02:19:23  -5.55  -4.47  -621.440058    3      1      
iter:  16  02:21:16  -5.24  -4.70  -621.439994    3      1      
iter:  17  02:23:10  -6.03  -4.75  -621.440149    3      1      
iter:  18  02:25:03  -5.83  -4.81  -621.440074    2      1      
iter:  19  02:26:56  -6.62  -4.88  -621.440071    2      1      
iter:  20  02:28:49  -6.29  -5.00  -621.439926    3      1      
iter:  21  02:30:43  -7.13  -5.02  -621.440008    2      1      
iter:  22  02:32:36  -6.52  -5.24  -621.440035    2      1      
iter:  23  02:34:29  -7.42  -5.28  -621.440046    2      1      

Converged after 23 iterations.

Dipole moment: (-53.259174, -47.542091, -0.640492) |e|*Ang

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

Kinetic:       +671.405357
Potential:     -829.961333
External:        +0.000000
XC:            -494.780554
Entropy (-ST):   -0.517628
Local:          +32.155298
--------------------------
Free energy:   -621.698860
Extrapolated:  -621.440046

Fermi level: -7.34490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51983    0.18931
  0   298     -7.41033    0.14622
  0   299     -7.21856    0.04898
  0   300     -6.19409    0.00000

  1   297     -7.51269    0.37450
  1   298     -7.47578    0.34992
  1   299     -7.27632    0.14888
  1   300     -5.96629    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00028    1.97351
  1 Ti   -0.00000    0.00069   -3.00845
  2 Ti    0.00000   -0.00088    3.24987
  3 O    -2.34117   -0.00016   -1.02092
  4 O     2.34117   -0.00016   -1.02092
  5 O     0.00000   -0.00708    0.67226
  6 O    -0.00000    0.00265   -1.95056
  7 Ti    0.00000   -0.00169    2.35750
  8 Ti   -0.00000    0.09738   -0.25069
  9 O    -0.65186    0.00933   -0.08741
 10 O     0.65186    0.00933   -0.08741
 11 O    -0.00000    0.01664   -1.23297
 12 O    -0.00000    0.00533    0.00084
 13 Ti   -0.00000    0.01646    0.01730
 14 Ti    0.00000   -0.04813    0.00033
 15 O     0.02286    0.01254   -0.01049
 16 O    -0.02286    0.01254   -0.01049
 17 O    -0.00000    0.01185   -0.06808
 18 O    -0.00000    0.02507    0.00639
 19 Ti    0.00000   -0.01220   -0.03678
 20 Ti   -0.00000    0.09050    0.07677
 21 O    -0.00493   -0.00258    0.06994
 22 O     0.00493   -0.00258    0.06994
 23 O     0.00000   -0.01992    0.04062
 24 O    -0.00000    0.00095    1.97101
 25 Ti   -0.00000    0.00098   -2.99173
 26 Ti    0.00000   -0.00003    3.24854
 27 O    -2.34079    0.00040   -1.02064
 28 O     2.34079    0.00040   -1.02064
 29 O    -0.00000    0.00567    0.65036
 30 O    -0.00000    0.00281   -1.94895
 31 Ti   -0.00000    0.01128    2.37323
 32 Ti    0.00000   -0.03513   -0.23845
 33 O    -0.68673    0.00347   -0.06519
 34 O     0.68673    0.00347   -0.06519
 35 O    -0.00000    0.02470   -1.22818
 36 O     0.00000   -0.01737    0.00518
 37 Ti    0.00000   -0.01083    0.02097
 38 Ti   -0.00000    0.01358    0.01658
 39 O    -0.00411   -0.00212   -0.00603
 40 O     0.00411   -0.00212   -0.00603
 41 O     0.00000   -0.01372   -0.00237
 42 O     0.00000   -0.01277   -0.00302
 43 Ti   -0.00000    0.03057   -0.05256
 44 Ti   -0.00000    0.01306    0.20467
 45 O     0.07598    0.13489   -0.12582
 46 O    -0.07598    0.13489   -0.12582
 47 O    -0.00000    0.00385    0.00065
 48 O    -0.00000    0.00087    1.97406
 49 Ti    0.00000   -0.00324   -2.99474
 50 Ti   -0.00000    0.00149    3.24907
 51 O    -2.34078   -0.00014   -1.02053
 52 O     2.34078   -0.00014   -1.02053
 53 O    -0.00000    0.01518    0.67620
 54 O    -0.00000    0.00037   -1.94971
 55 Ti    0.00000   -0.00477    2.37480
 56 Ti    0.00000   -0.05877   -0.31536
 57 O    -0.68970    0.02762   -0.05701
 58 O     0.68970    0.02762   -0.05701
 59 O    -0.00000    0.04106   -1.25201
 60 O    -0.00000    0.02208   -0.00345
 61 Ti   -0.00000    0.00318    0.00600
 62 Ti   -0.00000    0.02159   -0.02810
 63 O     0.01658    0.01564   -0.00373
 64 O    -0.01658    0.01564   -0.00373
 65 O     0.00000   -0.01024    0.03971
 66 O     0.00000   -0.01908   -0.00260
 67 Ti    0.00000   -0.00065   -0.01736
 68 Ti    0.00000    0.00240   -0.05786
 69 O    -0.02756   -0.05089    0.02013
 70 O     0.02756   -0.05089    0.02013
 71 O    -0.00000    0.02021   -0.01032
 72 O    -0.00000    0.07027   -0.65291
 73 N    -0.00000    0.57939   -0.79723
 74 O    -0.00000    0.19650   -0.35518
 75 N     0.00000   -1.09743    1.64860

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                N O               
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O     Ti                
       Ti   Oi    O               
        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    1.082082   26.060212    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.411520   24.912688    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.534845   23.634420    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.769115   23.819531    ( 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  -2.56   +inf  -621.648456    3      1      
iter:   2  02:45:55  -2.66  -2.61  -621.631666    4      1      
iter:   3  02:47:47  -3.21  -2.57  -621.512875    4      1      
iter:   4  02:49:41  -3.78  -2.94  -621.465701    4      1      
iter:   5  02:51:35  -3.61  -3.26  -621.449443    4      1      
iter:   6  02:53:27  -4.15  -3.55  -621.450986    3      1      
iter:   7  02:55:20  -4.10  -3.71  -621.458545    4      1      
iter:   8  02:57:12  -3.71  -3.48  -621.451975    3      1      
iter:   9  02:59:05  -4.32  -3.92  -621.450848    2      1      
iter:  10  03:00:58  -4.35  -3.97  -621.451880    3      1      
iter:  11  03:02:50  -4.90  -4.07  -621.451781    3      1      
iter:  12  03:04:42  -5.05  -4.11  -621.451889    3      1      
iter:  13  03:06:35  -5.25  -4.21  -621.451217    3      1      
iter:  14  03:08:27  -5.16  -4.22  -621.451774    3      1      
iter:  15  03:10:19  -5.79  -4.49  -621.451784    2      1      
iter:  16  03:12:12  -6.01  -4.54  -621.451901    3      1      
iter:  17  03:14:04  -5.90  -4.70  -621.451828    2      1      
iter:  18  03:15:56  -6.19  -4.85  -621.451798    2      1      
iter:  19  03:17:49  -6.88  -4.91  -621.451835    2      1      
iter:  20  03:19:41  -6.95  -5.02  -621.451721    2      1      
iter:  21  03:21:33  -7.44  -5.16  -621.451769    2      1      

Converged after 21 iterations.

Dipole moment: (-53.258587, -47.534888, -0.641267) |e|*Ang

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

Kinetic:       +673.127215
Potential:     -831.316346
External:        +0.000000
XC:            -495.154883
Entropy (-ST):   -0.516117
Local:          +32.150303
--------------------------
Free energy:   -621.709828
Extrapolated:  -621.451769

Fermi level: -7.34569

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.52053    0.18928
  0   298     -7.40687    0.14408
  0   299     -7.21715    0.04814
  0   300     -6.19494    0.00000

  1   297     -7.51118    0.37313
  1   298     -7.47458    0.34843
  1   299     -7.27470    0.14650
  1   300     -5.96714    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97261
  1 Ti   -0.00000    0.00069   -3.00880
  2 Ti    0.00000   -0.00088    3.24917
  3 O    -2.34102   -0.00016   -1.02124
  4 O     2.34102   -0.00016   -1.02124
  5 O     0.00000   -0.00709    0.67172
  6 O    -0.00000    0.00263   -1.95046
  7 Ti    0.00000   -0.00169    2.35804
  8 Ti   -0.00000    0.09753   -0.24906
  9 O    -0.65158    0.00934   -0.08742
 10 O     0.65158    0.00934   -0.08742
 11 O    -0.00000    0.01662   -1.23260
 12 O    -0.00000    0.00552   -0.00121
 13 Ti   -0.00000    0.01636    0.02091
 14 Ti    0.00000   -0.04795    0.00187
 15 O     0.02202    0.01248   -0.01082
 16 O    -0.02202    0.01248   -0.01082
 17 O    -0.00000    0.01026   -0.07767
 18 O    -0.00000    0.02321    0.00114
 19 Ti    0.00000   -0.01170   -0.03641
 20 Ti   -0.00000    0.11833    0.08911
 21 O     0.00221   -0.00243    0.07384
 22 O    -0.00221   -0.00243    0.07384
 23 O     0.00000   -0.02510    0.04746
 24 O    -0.00000    0.00095    1.97013
 25 Ti   -0.00000    0.00098   -2.99203
 26 Ti    0.00000   -0.00003    3.24784
 27 O    -2.34064    0.00040   -1.02096
 28 O     2.34064    0.00040   -1.02096
 29 O    -0.00000    0.00567    0.64963
 30 O    -0.00000    0.00280   -1.94887
 31 Ti   -0.00000    0.01132    2.37384
 32 Ti    0.00000   -0.03513   -0.23636
 33 O    -0.68647    0.00340   -0.06516
 34 O     0.68647    0.00340   -0.06516
 35 O    -0.00000    0.02469   -1.22781
 36 O     0.00000   -0.01747    0.00202
 37 Ti    0.00000   -0.00875    0.02687
 38 Ti   -0.00000    0.01352    0.01675
 39 O    -0.00550   -0.00180   -0.00635
 40 O     0.00550   -0.00180   -0.00635
 41 O     0.00000   -0.01363   -0.01437
 42 O     0.00000   -0.01239   -0.00782
 43 Ti   -0.00000    0.03563   -0.05194
 44 Ti   -0.00000    0.01385   -0.16459
 45 O     0.10401    0.09598   -0.13776
 46 O    -0.10401    0.09598   -0.13776
 47 O    -0.00000    0.00348    0.00298
 48 O    -0.00000    0.00087    1.97317
 49 Ti    0.00000   -0.00324   -2.99505
 50 Ti   -0.00000    0.00149    3.24837
 51 O    -2.34063   -0.00013   -1.02085
 52 O     2.34063   -0.00013   -1.02085
 53 O    -0.00000    0.01520    0.67565
 54 O    -0.00000    0.00039   -1.94962
 55 Ti    0.00000   -0.00481    2.37541
 56 Ti    0.00000   -0.05891   -0.31372
 57 O    -0.68944    0.02768   -0.05698
 58 O     0.68944    0.02768   -0.05698
 59 O    -0.00000    0.04106   -1.25166
 60 O    -0.00000    0.02205   -0.00557
 61 Ti   -0.00000    0.00128    0.01205
 62 Ti   -0.00000    0.02137   -0.02692
 63 O     0.01517    0.01546   -0.00399
 64 O    -0.01517    0.01546   -0.00399
 65 O     0.00000   -0.00927    0.02946
 66 O     0.00000   -0.01711   -0.00775
 67 Ti    0.00000   -0.00730   -0.01669
 68 Ti    0.00000   -0.02341   -0.04398
 69 O     0.00246   -0.00888    0.00404
 70 O    -0.00246   -0.00888    0.00404
 71 O    -0.00000    0.02570   -0.00355
 72 O    -0.00000    0.10940   -0.46835
 73 N    -0.00000    0.36481   -0.70205
 74 O    -0.00000    0.15891    0.08020
 75 N     0.00000   -0.91615    1.41997

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                N O               
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O     Ti                
       Ti   Oi    O               
        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    1.080916   26.054716    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.423326   24.911912    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.538686   23.624613    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.767923   23.817392    ( 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  03:41:36  -2.76   +inf  -621.554022    4      1      
iter:   2  03:43:26  -2.92  -2.75  -621.563337    4      1      
iter:   3  03:45:16  -3.43  -2.63  -621.485623    4      1      
iter:   4  03:47:06  -3.95  -3.13  -621.460981    4      1      
iter:   5  03:48:56  -3.91  -3.48  -621.452838    3      1      
iter:   6  03:50:46  -4.39  -3.68  -621.457649    3      1      
iter:   7  03:52:37  -4.08  -3.72  -621.462044    4      1      
iter:   8  03:54:28  -4.05  -3.53  -621.455253    3      1      
iter:   9  03:56:18  -4.37  -4.12  -621.454688    3      1      
iter:  10  03:58:09  -4.60  -4.17  -621.455346    3      1      
iter:  11  04:00:01  -5.40  -4.25  -621.454777    3      1      
iter:  12  04:01:52  -4.82  -4.28  -621.455044    3      1      
iter:  13  04:03:43  -5.50  -4.39  -621.454915    3      1      
iter:  14  04:05:34  -5.77  -4.51  -621.455134    3      1      
iter:  15  04:07:24  -5.53  -4.65  -621.455096    3      1      
iter:  16  04:09:15  -6.07  -4.77  -621.455201    2      1      
iter:  17  04:11:05  -5.69  -4.84  -621.455150    2      1      
iter:  18  04:12:55  -6.76  -4.92  -621.455128    2      1      
iter:  19  04:14:45  -6.99  -5.08  -621.455074    2      1      
iter:  20  04:16:35  -6.41  -5.21  -621.455134    2      1      
iter:  21  04:18:25  -7.02  -5.17  -621.455092    2      1      
iter:  22  04:20:16  -6.80  -5.36  -621.455102    2      1      
iter:  23  04:22:06  -7.56  -5.38  -621.455079    2      1      

Converged after 23 iterations.

Dipole moment: (-53.258158, -47.527268, -0.643113) |e|*Ang

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

Kinetic:       +674.344944
Potential:     -832.270285
External:        +0.000000
XC:            -495.418538
Entropy (-ST):   -0.515113
Local:          +32.146357
--------------------------
Free energy:   -621.712635
Extrapolated:  -621.455079

Fermi level: -7.34747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.52213    0.18923
  0   298     -7.40592    0.14269
  0   299     -7.21748    0.04760
  0   300     -6.19656    0.00000

  1   297     -7.51145    0.37223
  1   298     -7.47501    0.34741
  1   299     -7.27491    0.14496
  1   300     -5.96876    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97270
  1 Ti   -0.00000    0.00069   -3.00836
  2 Ti    0.00000   -0.00088    3.24940
  3 O    -2.34098   -0.00016   -1.02120
  4 O     2.34098   -0.00016   -1.02120
  5 O     0.00000   -0.00709    0.67122
  6 O    -0.00000    0.00263   -1.95073
  7 Ti    0.00000   -0.00171    2.35773
  8 Ti   -0.00000    0.09755   -0.24836
  9 O    -0.65136    0.00934   -0.08756
 10 O     0.65136    0.00934   -0.08756
 11 O    -0.00000    0.01660   -1.23274
 12 O    -0.00000    0.00555   -0.00272
 13 Ti   -0.00000    0.01634    0.02334
 14 Ti    0.00000   -0.04805    0.00345
 15 O     0.02166    0.01239   -0.01107
 16 O    -0.02166    0.01239   -0.01107
 17 O    -0.00000    0.00896   -0.08372
 18 O    -0.00000    0.02188   -0.00201
 19 Ti    0.00000   -0.01104   -0.03844
 20 Ti   -0.00000    0.13803    0.09633
 21 O     0.00698   -0.00230    0.07454
 22 O    -0.00698   -0.00230    0.07454
 23 O     0.00000   -0.02861    0.05011
 24 O    -0.00000    0.00095    1.97022
 25 Ti   -0.00000    0.00098   -2.99158
 26 Ti    0.00000   -0.00003    3.24807
 27 O    -2.34059    0.00040   -1.02092
 28 O     2.34059    0.00040   -1.02092
 29 O    -0.00000    0.00567    0.64902
 30 O    -0.00000    0.00280   -1.94914
 31 Ti   -0.00000    0.01132    2.37350
 32 Ti    0.00000   -0.03512   -0.23539
 33 O    -0.68625    0.00337   -0.06532
 34 O     0.68625    0.00337   -0.06532
 35 O    -0.00000    0.02469   -1.22793
 36 O     0.00000   -0.01748   -0.00036
 37 Ti    0.00000   -0.00781    0.03084
 38 Ti   -0.00000    0.01338    0.01691
 39 O    -0.00627   -0.00159   -0.00658
 40 O     0.00627   -0.00159   -0.00658
 41 O     0.00000   -0.01357   -0.02143
 42 O     0.00000   -0.01215   -0.01069
 43 Ti   -0.00000    0.03911   -0.05374
 44 Ti   -0.00000    0.01609   -0.42057
 45 O     0.12210    0.07177   -0.14737
 46 O    -0.12210    0.07177   -0.14737
 47 O    -0.00000    0.00363    0.00300
 48 O    -0.00000    0.00088    1.97326
 49 Ti    0.00000   -0.00324   -2.99459
 50 Ti   -0.00000    0.00150    3.24860
 51 O    -2.34058   -0.00013   -1.02081
 52 O     2.34058   -0.00013   -1.02081
 53 O    -0.00000    0.01520    0.67515
 54 O    -0.00000    0.00039   -1.94988
 55 Ti    0.00000   -0.00479    2.37507
 56 Ti    0.00000   -0.05894   -0.31299
 57 O    -0.68923    0.02771   -0.05714
 58 O     0.68923    0.02771   -0.05714
 59 O    -0.00000    0.04105   -1.25177
 60 O    -0.00000    0.02205   -0.00712
 61 Ti    0.00000    0.00040    0.01583
 62 Ti   -0.00000    0.02156   -0.02598
 63 O     0.01442    0.01537   -0.00426
 64 O    -0.01442    0.01537   -0.00426
 65 O     0.00000   -0.00848    0.02305
 66 O     0.00000   -0.01573   -0.01069
 67 Ti    0.00000   -0.01223   -0.01768
 68 Ti    0.00000   -0.04122   -0.03610
 69 O     0.02172    0.01766   -0.00911
 70 O    -0.02172    0.01766   -0.00911
 71 O    -0.00000    0.02903   -0.00138
 72 O    -0.00000    0.15823   -0.38898
 73 N    -0.00000    0.17320   -0.56862
 74 O    -0.00000    0.17774    0.34777
 75 N     0.00000   -0.75936    1.22150

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                N O               
          OTi   N   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    1.081420   26.046739    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.434452   24.910955    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.543744   23.620097    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.766045   23.818097    ( 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  04:32:42  -2.73   +inf  -621.606681    4      1      
iter:   2  04:34:33  -2.83  -2.67  -621.595871    4      1      
iter:   3  04:36:23  -3.35  -2.59  -621.499914    4      1      
iter:   4  04:38:13  -3.90  -3.05  -621.470587    4      1      
iter:   5  04:40:03  -3.68  -3.36  -621.457105    3      1      
iter:   6  04:41:53  -3.79  -3.39  -621.460725    4      1      
iter:   7  04:43:43  -3.81  -3.80  -621.467042    4      1      
iter:   8  04:45:33  -3.75  -3.48  -621.460317    3      1      
iter:   9  04:47:23  -4.34  -4.01  -621.459182    2      1      
iter:  10  04:49:13  -4.50  -4.01  -621.460096    3      1      
iter:  11  04:51:04  -4.73  -4.10  -621.460086    2      1      
iter:  12  04:52:55  -4.05  -4.11  -621.460541    4      1      
iter:  13  04:54:45  -4.17  -4.03  -621.460695    3      1      
iter:  14  04:56:37  -5.07  -3.97  -621.459987    3      1      
iter:  15  04:58:29  -4.63  -4.11  -621.459386    3      1      
iter:  16  05:00:20  -4.45  -4.21  -621.459962    2      1      
iter:  17  05:02:12  -4.43  -4.32  -621.459681    3      1      
iter:  18  05:04:03  -5.51  -4.50  -621.459892    3      1      
iter:  19  05:05:55  -5.27  -4.48  -621.459871    3      1      
iter:  20  05:07:47  -5.61  -4.53  -621.459753    3      1      
iter:  21  05:09:38  -4.72  -4.69  -621.459688    3      1      
iter:  22  05:11:29  -4.83  -4.64  -621.459782    3      1      
iter:  23  05:13:37  -5.23  -4.79  -621.459706    2      1      
iter:  24  05:15:27  -5.49  -4.86  -621.459838    2      1      
iter:  25  05:17:17  -5.45  -4.84  -621.459693    3      1      
iter:  26  05:19:06  -6.17  -4.90  -621.459689    3      1      
iter:  27  05:20:57  -4.92  -5.08  -621.459724    3      1      
iter:  28  05:22:47  -5.71  -4.96  -621.459735    2      1      
iter:  29  05:24:35  -5.80  -4.93  -621.459737    2      1      
iter:  30  05:26:18  -5.96  -4.89  -621.459732    2      1      
iter:  31  05:28:01  -6.86  -4.87  -621.459739    2      1      
iter:  32  05:29:43  -5.96  -4.94  -621.459628    3      1      
iter:  33  05:31:26  -5.51  -5.11  -621.459668    2      1      
iter:  34  05:33:08  -5.43  -5.29  -621.459655    2      1      
iter:  35  05:34:51  -6.56  -5.20  -621.459682    2      1      
iter:  36  05:36:34  -6.75  -5.48  -621.459675    2      1      
iter:  37  05:38:17  -7.32  -5.55  -621.459679    2      1      
iter:  38  05:40:00  -7.56  -5.68  -621.459678    2      1      

Converged after 38 iterations.

Dipole moment: (-53.257970, -47.518463, -0.643228) |e|*Ang

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

Kinetic:       +675.783074
Potential:     -833.389904
External:        +0.000000
XC:            -495.741395
Entropy (-ST):   -0.514573
Local:          +32.145833
--------------------------
Free energy:   -621.716965
Extrapolated:  -621.459678

Fermi level: -7.34756

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.52217    0.18921
  0   298     -7.40472    0.14203
  0   299     -7.21686    0.04733
  0   300     -6.19662    0.00000

  1   297     -7.51082    0.37179
  1   298     -7.47439    0.34687
  1   299     -7.27422    0.14420
  1   300     -5.96883    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00030    1.97262
  1 Ti   -0.00000    0.00070   -3.00825
  2 Ti    0.00000   -0.00088    3.24954
  3 O    -2.34102   -0.00016   -1.02116
  4 O     2.34102   -0.00016   -1.02116
  5 O     0.00000   -0.00710    0.67100
  6 O    -0.00000    0.00263   -1.95080
  7 Ti    0.00000   -0.00172    2.35748
  8 Ti   -0.00000    0.09758   -0.24829
  9 O    -0.65135    0.00935   -0.08758
 10 O     0.65135    0.00935   -0.08758
 11 O    -0.00000    0.01660   -1.23277
 12 O    -0.00000    0.00556   -0.00338
 13 Ti   -0.00000    0.01639    0.02483
 14 Ti    0.00000   -0.04806    0.00468
 15 O     0.02142    0.01223   -0.01106
 16 O    -0.02142    0.01223   -0.01106
 17 O    -0.00000    0.00829   -0.08647
 18 O    -0.00000    0.02120   -0.00331
 19 Ti    0.00000   -0.01066   -0.03982
 20 Ti   -0.00000    0.14949    0.10395
 21 O     0.00900   -0.00242    0.07544
 22 O    -0.00900   -0.00242    0.07544
 23 O     0.00000   -0.03037    0.05183
 24 O    -0.00000    0.00095    1.97013
 25 Ti   -0.00000    0.00098   -2.99145
 26 Ti    0.00000   -0.00003    3.24822
 27 O    -2.34064    0.00040   -1.02088
 28 O     2.34064    0.00040   -1.02088
 29 O    -0.00000    0.00567    0.64875
 30 O    -0.00000    0.00280   -1.94921
 31 Ti   -0.00000    0.01137    2.37325
 32 Ti    0.00000   -0.03511   -0.23522
 33 O    -0.68623    0.00335   -0.06535
 34 O     0.68623    0.00335   -0.06535
 35 O    -0.00000    0.02470   -1.22793
 36 O     0.00000   -0.01744   -0.00132
 37 Ti    0.00000   -0.00732    0.03328
 38 Ti   -0.00000    0.01324    0.01706
 39 O    -0.00666   -0.00139   -0.00653
 40 O     0.00666   -0.00139   -0.00653
 41 O     0.00000   -0.01339   -0.02451
 42 O     0.00000   -0.01177   -0.01172
 43 Ti   -0.00000    0.03987   -0.05581
 44 Ti   -0.00000    0.01941   -0.53691
 45 O     0.13049    0.06105   -0.15020
 46 O    -0.13049    0.06105   -0.15020
 47 O    -0.00000    0.00378    0.00273
 48 O    -0.00000    0.00088    1.97317
 49 Ti    0.00000   -0.00325   -2.99447
 50 Ti   -0.00000    0.00149    3.24874
 51 O    -2.34063   -0.00013   -1.02077
 52 O     2.34063   -0.00013   -1.02077
 53 O    -0.00000    0.01521    0.67493
 54 O    -0.00000    0.00040   -1.94996
 55 Ti    0.00000   -0.00483    2.37483
 56 Ti    0.00000   -0.05898   -0.31292
 57 O    -0.68922    0.02772   -0.05716
 58 O     0.68922    0.02772   -0.05716
 59 O    -0.00000    0.04104   -1.25179
 60 O    -0.00000    0.02203   -0.00776
 61 Ti    0.00000   -0.00019    0.01797
 62 Ti   -0.00000    0.02167   -0.02554
 63 O     0.01399    0.01536   -0.00418
 64 O    -0.01399    0.01536   -0.00418
 65 O     0.00000   -0.00817    0.02023
 66 O     0.00000   -0.01528   -0.01155
 67 Ti    0.00000   -0.01394   -0.01875
 68 Ti    0.00000   -0.04945   -0.03186
 69 O     0.03143    0.02974   -0.01709
 70 O    -0.03143    0.02974   -0.01709
 71 O    -0.00000    0.03055   -0.00046
 72 O    -0.00000    0.14132   -0.06679
 73 N     0.00000   -0.00988   -0.37972
 74 O    -0.00000    0.17673    0.47362
 75 N     0.00000   -0.51333    0.67809

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                N O               
          OTi   N   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    1.083621   26.038946    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.445154   24.909029    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.550724   23.620735    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.764497   23.818328    ( 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  05:44:11  -2.83   +inf  -621.545731    5      1      
iter:   2  05:46:02  -2.99  -2.79  -621.544991    4      1      
iter:   3  05:47:53  -3.55  -2.65  -621.482271    3      1      
iter:   4  05:49:43  -4.03  -3.22  -621.467364    3      1      
iter:   5  05:51:34  -3.82  -3.47  -621.457960    3      1      
iter:   6  05:53:24  -3.63  -3.43  -621.464110    4      1      
iter:   7  05:55:14  -4.15  -3.70  -621.463293    2      1      
iter:   8  05:57:03  -4.13  -3.80  -621.460894    3      1      
iter:   9  05:58:53  -4.05  -4.11  -621.461779    3      1      
iter:  10  06:00:43  -4.45  -4.02  -621.461531    2      1      
iter:  11  06:02:34  -4.87  -4.05  -621.461070    3      1      
iter:  12  06:04:24  -4.79  -4.09  -621.461289    3      1      
iter:  13  06:06:15  -5.23  -4.09  -621.460914    3      1      
iter:  14  06:08:06  -4.68  -4.19  -621.460489    3      1      
iter:  15  06:09:58  -5.57  -4.32  -621.460951    3      1      
iter:  16  06:11:49  -5.17  -4.44  -621.460618    3      1      
iter:  17  06:13:41  -5.94  -4.57  -621.460767    2      1      
iter:  18  06:15:33  -5.57  -4.70  -621.460557    2      1      
iter:  19  06:17:24  -6.43  -4.68  -621.460684    2      1      
iter:  20  06:19:17  -5.86  -4.82  -621.460732    3      1      
iter:  21  06:21:09  -6.15  -4.86  -621.460717    2      1      
iter:  22  06:23:01  -6.06  -5.20  -621.460686    2      1      
iter:  23  06:24:52  -6.65  -5.24  -621.460742    3      1      
iter:  24  06:26:44  -7.41  -5.39  -621.460724    2      1      

Converged after 24 iterations.

Dipole moment: (-53.257996, -47.508441, -0.643206) |e|*Ang

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

Kinetic:       +676.786036
Potential:     -834.165148
External:        +0.000000
XC:            -495.971308
Entropy (-ST):   -0.514574
Local:          +32.146982
--------------------------
Free energy:   -621.718011
Extrapolated:  -621.460724

Fermi level: -7.34752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.52215    0.18922
  0   298     -7.40489    0.14213
  0   299     -7.21688    0.04735
  0   300     -6.19654    0.00000

  1   297     -7.51093    0.37188
  1   298     -7.47435    0.34686
  1   299     -7.27423    0.14424
  1   300     -5.96875    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00030    1.97265
  1 Ti   -0.00000    0.00070   -3.00810
  2 Ti    0.00000   -0.00087    3.24960
  3 O    -2.34094   -0.00016   -1.02113
  4 O     2.34094   -0.00016   -1.02113
  5 O     0.00000   -0.00709    0.67090
  6 O    -0.00000    0.00263   -1.95082
  7 Ti    0.00000   -0.00175    2.35714
  8 Ti   -0.00000    0.09757   -0.24857
  9 O    -0.65141    0.00934   -0.08760
 10 O     0.65141    0.00934   -0.08760
 11 O    -0.00000    0.01659   -1.23279
 12 O    -0.00000    0.00548   -0.00324
 13 Ti   -0.00000    0.01680    0.02495
 14 Ti    0.00000   -0.04811    0.00566
 15 O     0.02142    0.01199   -0.01082
 16 O    -0.02142    0.01199   -0.01082
 17 O    -0.00000    0.00802   -0.08627
 18 O    -0.00000    0.02104   -0.00314
 19 Ti    0.00000   -0.01040   -0.04085
 20 Ti   -0.00000    0.15176    0.10549
 21 O     0.00876   -0.00283    0.07568
 22 O    -0.00876   -0.00283    0.07568
 23 O     0.00000   -0.03054    0.05271
 24 O    -0.00000    0.00095    1.97016
 25 Ti   -0.00000    0.00099   -2.99129
 26 Ti    0.00000   -0.00003    3.24830
 27 O    -2.34056    0.00040   -1.02085
 28 O     2.34056    0.00040   -1.02085
 29 O    -0.00000    0.00567    0.64868
 30 O    -0.00000    0.00280   -1.94921
 31 Ti   -0.00000    0.01142    2.37289
 32 Ti    0.00000   -0.03510   -0.23558
 33 O    -0.68629    0.00335   -0.06538
 34 O     0.68629    0.00335   -0.06538
 35 O    -0.00000    0.02470   -1.22794
 36 O     0.00000   -0.01735   -0.00110
 37 Ti    0.00000   -0.00789    0.03350
 38 Ti   -0.00000    0.01298    0.01712
 39 O    -0.00666   -0.00129   -0.00630
 40 O     0.00666   -0.00129   -0.00630
 41 O     0.00000   -0.01301   -0.02371
 42 O     0.00000   -0.01125   -0.01123
 43 Ti   -0.00000    0.03919   -0.05785
 44 Ti   -0.00000    0.02832   -0.51258
 45 O     0.13002    0.06395   -0.14755
 46 O    -0.13002    0.06395   -0.14755
 47 O    -0.00000    0.00369    0.00356
 48 O    -0.00000    0.00088    1.97320
 49 Ti    0.00000   -0.00325   -2.99431
 50 Ti   -0.00000    0.00149    3.24881
 51 O    -2.34055   -0.00013   -1.02073
 52 O     2.34055   -0.00013   -1.02073
 53 O    -0.00000    0.01521    0.67485
 54 O    -0.00000    0.00040   -1.94997
 55 Ti    0.00000   -0.00485    2.37446
 56 Ti    0.00000   -0.05897   -0.31322
 57 O    -0.68928    0.02772   -0.05719
 58 O     0.68928    0.02772   -0.05719
 59 O    -0.00000    0.04105   -1.25178
 60 O    -0.00000    0.02203   -0.00755
 61 Ti    0.00000   -0.00019    0.01763
 62 Ti   -0.00000    0.02198   -0.02590
 63 O     0.01396    0.01552   -0.00387
 64 O    -0.01396    0.01552   -0.00387
 65 O     0.00000   -0.00833    0.02088
 66 O     0.00000   -0.01566   -0.01059
 67 Ti    0.00000   -0.01366   -0.01890
 68 Ti    0.00000   -0.04796   -0.03160
 69 O     0.03175    0.02797   -0.02077
 70 O    -0.03175    0.02797   -0.02077
 71 O    -0.00000    0.03031   -0.00084
 72 O    -0.00000    0.13230    0.21780
 73 N     0.00000   -0.21536   -0.09459
 74 O    -0.00000    0.10008    0.45604
 75 N     0.00000   -0.27226    0.08617

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O                 
                N O               
          OTi   N   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    1.088112   26.034654    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.452291   24.905813    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.557524   23.627837    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.763784   23.816974    ( 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  06:34:21  -3.14   +inf  -621.464240    4      1      
iter:   2  06:36:11  -3.82  -3.61  -621.460709    3      1      
iter:   3  06:38:03  -4.19  -3.63  -621.461670    3      1      
iter:   4  06:39:53  -4.51  -3.73  -621.460489    3      1      
iter:   5  06:41:44  -4.48  -3.72  -621.461137    3      1      
iter:   6  06:43:35  -4.39  -4.05  -621.461057    3      1      
iter:   7  06:45:24  -4.25  -4.16  -621.460750    3      1      
iter:   8  06:47:14  -4.98  -4.19  -621.460816    3      1      
iter:   9  06:49:04  -5.25  -4.25  -621.460965    3      1      
iter:  10  06:50:55  -5.40  -4.22  -621.461451    2      1      
iter:  11  06:52:46  -5.62  -4.15  -621.460612    3      1      
iter:  12  06:54:37  -5.51  -4.35  -621.460773    3      1      
iter:  13  06:56:29  -5.67  -4.41  -621.460748    3      1      
iter:  14  06:58:21  -5.55  -4.50  -621.461140    3      1      
iter:  15  07:00:13  -5.33  -4.32  -621.460670    3      1      
iter:  16  07:02:04  -5.43  -4.60  -621.460691    3      1      
iter:  17  07:03:58  -5.20  -4.67  -621.460523    3      1      
iter:  18  07:05:51  -5.38  -4.76  -621.460681    2      1      
iter:  19  07:07:45  -5.76  -4.98  -621.460662    2      1      
iter:  20  07:09:38  -6.06  -5.02  -621.460679    2      1      
iter:  21  07:11:32  -5.88  -5.02  -621.460696    2      1      
iter:  22  07:13:25  -6.82  -4.94  -621.460708    3      1      
iter:  23  07:15:18  -7.20  -5.00  -621.460728    2      1      
iter:  24  07:17:12  -7.47  -4.98  -621.460668    2      1      

Converged after 24 iterations.

Dipole moment: (-53.258313, -47.497700, -0.645568) |e|*Ang

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

Kinetic:       +676.755348
Potential:     -834.128960
External:        +0.000000
XC:            -495.978485
Entropy (-ST):   -0.515331
Local:          +32.149094
--------------------------
Free energy:   -621.718333
Extrapolated:  -621.460668

Fermi level: -7.34973

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.52433    0.18921
  0   298     -7.40917    0.14319
  0   299     -7.22012    0.04774
  0   300     -6.19878    0.00000

  1   297     -7.51433    0.37260
  1   298     -7.47744    0.34753
  1   299     -7.27754    0.14532
  1   300     -5.97098    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00031    1.97248
  1 Ti   -0.00000    0.00071   -3.00881
  2 Ti    0.00000   -0.00087    3.24964
  3 O    -2.34096   -0.00016   -1.02117
  4 O     2.34096   -0.00016   -1.02117
  5 O     0.00000   -0.00708    0.67097
  6 O    -0.00000    0.00263   -1.95074
  7 Ti    0.00000   -0.00175    2.35704
  8 Ti   -0.00000    0.09755   -0.24919
  9 O    -0.65155    0.00934   -0.08765
 10 O     0.65155    0.00934   -0.08765
 11 O    -0.00000    0.01660   -1.23290
 12 O    -0.00000    0.00544   -0.00251
 13 Ti   -0.00000    0.01736    0.02294
 14 Ti    0.00000   -0.04805    0.00510
 15 O     0.02172    0.01168   -0.01073
 16 O    -0.02172    0.01168   -0.01073
 17 O    -0.00000    0.00858   -0.08029
 18 O    -0.00000    0.02159   -0.00099
 19 Ti    0.00000   -0.01013   -0.03951
 20 Ti   -0.00000    0.14169    0.09844
 21 O     0.00565   -0.00341    0.07393
 22 O    -0.00565   -0.00341    0.07393
 23 O     0.00000   -0.02840    0.04982
 24 O    -0.00000    0.00096    1.96999
 25 Ti   -0.00000    0.00098   -2.99203
 26 Ti    0.00000   -0.00003    3.24835
 27 O    -2.34058    0.00040   -1.02088
 28 O     2.34058    0.00040   -1.02088
 29 O    -0.00000    0.00568    0.64884
 30 O    -0.00000    0.00280   -1.94911
 31 Ti   -0.00000    0.01142    2.37279
 32 Ti    0.00000   -0.03511   -0.23648
 33 O    -0.68643    0.00339   -0.06542
 34 O     0.68643    0.00339   -0.06542
 35 O    -0.00000    0.02470   -1.22804
 36 O     0.00000   -0.01724    0.00044
 37 Ti    0.00000   -0.00901    0.03092
 38 Ti   -0.00000    0.01287    0.01647
 39 O    -0.00602   -0.00120   -0.00639
 40 O     0.00602   -0.00120   -0.00639
 41 O     0.00000   -0.01259   -0.01660
 42 O     0.00000   -0.01087   -0.00870
 43 Ti   -0.00000    0.03673   -0.05837
 44 Ti   -0.00000    0.04380   -0.30212
 45 O     0.11624    0.08595   -0.13959
 46 O    -0.11624    0.08595   -0.13959
 47 O    -0.00000    0.00347    0.00294
 48 O    -0.00000    0.00089    1.97305
 49 Ti    0.00000   -0.00325   -2.99505
 50 Ti   -0.00000    0.00148    3.24885
 51 O    -2.34057   -0.00013   -1.02077
 52 O     2.34057   -0.00013   -1.02077
 53 O    -0.00000    0.01519    0.67493
 54 O    -0.00000    0.00040   -1.94989
 55 Ti    0.00000   -0.00485    2.37435
 56 Ti    0.00000   -0.05895   -0.31389
 57 O    -0.68943    0.02768   -0.05723
 58 O     0.68943    0.02768   -0.05723
 59 O    -0.00000    0.04105   -1.25188
 60 O    -0.00000    0.02195   -0.00667
 61 Ti    0.00000    0.00020    0.01440
 62 Ti   -0.00000    0.02209   -0.02762
 63 O     0.01460    0.01572   -0.00377
 64 O    -0.01460    0.01572   -0.00377
 65 O     0.00000   -0.00915    0.02694
 66 O     0.00000   -0.01691   -0.00748
 67 Ti    0.00000   -0.01088   -0.01704
 68 Ti    0.00000   -0.03495   -0.03736
 69 O     0.01776    0.00622   -0.01816
 70 O    -0.01776    0.00622   -0.01816
 71 O    -0.00000    0.02741   -0.00487
 72 O    -0.00000    0.14676    0.24520
 73 N     0.00000   -0.40246    0.28094
 74 O    -0.00000    0.02230    0.21209
 75 N     0.00000   -0.11692   -0.30797

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   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    1.096218   26.029568    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.455485   24.903093    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.563586   23.638142    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.762555   23.816800    ( 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  07:24:45  -2.98   +inf  -621.469767    5      1      
iter:   2  07:26:35  -3.58  -3.36  -621.460114    3      1      
iter:   3  07:28:26  -3.95  -3.26  -621.461805    3      1      
iter:   4  07:30:17  -4.22  -3.52  -621.460237    3      1      
iter:   5  07:32:08  -4.21  -3.51  -621.458767    4      1      
iter:   6  07:33:58  -4.01  -3.84  -621.459105    3      1      
iter:   7  07:35:48  -3.62  -3.95  -621.458411    4      1      
iter:   8  07:37:38  -4.42  -4.03  -621.458497    3      1      
iter:   9  07:39:29  -4.28  -4.07  -621.458659    3      1      
iter:  10  07:41:19  -4.82  -4.00  -621.457099    3      1      
iter:  11  07:43:10  -4.90  -4.04  -621.458270    3      1      
iter:  12  07:45:02  -5.02  -4.29  -621.458024    3      1      
iter:  13  07:46:53  -5.35  -4.39  -621.458118    3      1      
iter:  14  07:48:45  -5.41  -4.45  -621.457847    2      1      
iter:  15  07:50:37  -5.73  -4.55  -621.457863    2      1      
iter:  16  07:52:30  -6.15  -4.61  -621.457876    2      1      
iter:  17  07:54:22  -6.07  -4.72  -621.458066    3      1      
iter:  18  07:56:15  -6.58  -4.82  -621.457972    2      1      
iter:  19  07:58:08  -6.94  -4.95  -621.457988    2      1      
iter:  20  08:00:00  -7.04  -5.03  -621.457936    2      1      
iter:  21  08:01:54  -6.91  -5.15  -621.457996    2      1      
iter:  22  08:03:48  -7.12  -5.28  -621.457995    2      1      
iter:  23  08:05:31  -7.47  -5.35  -621.457962    2      1      

Converged after 23 iterations.

Dipole moment: (-53.258731, -47.485423, -0.642217) |e|*Ang

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

Kinetic:       +676.821155
Potential:     -834.163754
External:        +0.000000
XC:            -496.010612
Entropy (-ST):   -0.516326
Local:          +32.153413
--------------------------
Free energy:   -621.716125
Extrapolated:  -621.457962

Fermi level: -7.34660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.52137    0.18926
  0   298     -7.40897    0.14468
  0   299     -7.21847    0.04830
  0   300     -6.19576    0.00000

  1   297     -7.51284    0.37358
  1   298     -7.47560    0.34851
  1   299     -7.27602    0.14690
  1   300     -5.96796    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97274
  1 Ti   -0.00000    0.00071   -3.00887
  2 Ti    0.00000   -0.00088    3.24941
  3 O    -2.34105   -0.00016   -1.02117
  4 O     2.34105   -0.00016   -1.02117
  5 O     0.00000   -0.00708    0.67150
  6 O    -0.00000    0.00265   -1.95070
  7 Ti    0.00000   -0.00175    2.35744
  8 Ti   -0.00000    0.09745   -0.24986
  9 O    -0.65169    0.00934   -0.08748
 10 O     0.65169    0.00934   -0.08748
 11 O    -0.00000    0.01661   -1.23298
 12 O    -0.00000    0.00535   -0.00094
 13 Ti   -0.00000    0.01806    0.02027
 14 Ti    0.00000   -0.04780    0.00407
 15 O     0.02216    0.01145   -0.01064
 16 O    -0.02216    0.01145   -0.01064
 17 O    -0.00000    0.00930   -0.07641
 18 O    -0.00000    0.02288    0.00209
 19 Ti    0.00000   -0.01032   -0.03874
 20 Ti   -0.00000    0.12474    0.10099
 21 O     0.00080   -0.00452    0.07250
 22 O    -0.00080   -0.00452    0.07250
 23 O     0.00000   -0.02508    0.05071
 24 O    -0.00000    0.00096    1.97025
 25 Ti   -0.00000    0.00097   -2.99213
 26 Ti    0.00000   -0.00003    3.24809
 27 O    -2.34067    0.00040   -1.02089
 28 O     2.34067    0.00040   -1.02089
 29 O    -0.00000    0.00568    0.64951
 30 O    -0.00000    0.00280   -1.94910
 31 Ti   -0.00000    0.01132    2.37317
 32 Ti    0.00000   -0.03511   -0.23744
 33 O    -0.68657    0.00342   -0.06527
 34 O     0.68657    0.00342   -0.06527
 35 O    -0.00000    0.02472   -1.22811
 36 O     0.00000   -0.01705    0.00287
 37 Ti    0.00000   -0.01107    0.02658
 38 Ti   -0.00000    0.01267    0.01587
 39 O    -0.00525   -0.00128   -0.00634
 40 O     0.00525   -0.00128   -0.00634
 41 O     0.00000   -0.01212   -0.00907
 42 O     0.00000   -0.01051   -0.00551
 43 Ti   -0.00000    0.03274   -0.05917
 44 Ti   -0.00000    0.05852   -0.03511
 45 O     0.09866    0.11452   -0.12918
 46 O    -0.09866    0.11452   -0.12918
 47 O    -0.00000    0.00366    0.00462
 48 O    -0.00000    0.00088    1.97331
 49 Ti    0.00000   -0.00325   -2.99516
 50 Ti   -0.00000    0.00150    3.24862
 51 O    -2.34066   -0.00014   -1.02077
 52 O     2.34066   -0.00014   -1.02077
 53 O    -0.00000    0.01519    0.67548
 54 O    -0.00000    0.00038   -1.94986
 55 Ti    0.00000   -0.00475    2.37474
 56 Ti    0.00000   -0.05884   -0.31457
 57 O    -0.68957    0.02765   -0.05707
 58 O     0.68957    0.02765   -0.05707
 59 O    -0.00000    0.04105   -1.25191
 60 O    -0.00000    0.02179   -0.00496
 61 Ti   -0.00000    0.00127    0.00930
 62 Ti   -0.00000    0.02211   -0.02999
 63 O     0.01536    0.01598   -0.00369
 64 O    -0.01536    0.01598   -0.00369
 65 O     0.00000   -0.01004    0.03356
 66 O     0.00000   -0.01881   -0.00352
 67 Ti    0.00000   -0.00630   -0.01674
 68 Ti    0.00000   -0.01475   -0.04403
 69 O    -0.00063   -0.02264   -0.01136
 70 O     0.00063   -0.02264   -0.01136
 71 O    -0.00000    0.02355   -0.00657
 72 O    -0.00000    0.01243    0.56427
 73 N     0.00000   -0.41888    0.43415
 74 O    -0.00000    0.05874   -0.03942
 75 N    -0.00000    0.00494   -0.78036

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   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    1.105891   26.028022    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.457803   24.899740    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.571391   23.648503    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.761683   23.812835    ( 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  08:10:13  -2.96   +inf  -621.470232    3      1      
iter:   2  08:12:04  -3.42  -3.02  -621.528780    4      1      
iter:   3  08:13:56  -3.85  -2.89  -621.460536    4      1      
iter:   4  08:15:47  -3.65  -3.64  -621.478585    3      1      
iter:   5  08:17:37  -4.26  -3.20  -621.458267    3      1      
iter:   6  08:19:28  -4.79  -3.82  -621.458501    3      1      
iter:   7  08:21:18  -4.62  -3.82  -621.457383    3      1      
iter:   8  08:23:08  -3.60  -3.94  -621.455938    3      1      
iter:   9  08:24:59  -4.41  -4.17  -621.456002    3      1      
iter:  10  08:26:48  -4.71  -4.22  -621.455934    2      1      
iter:  11  08:28:38  -5.03  -4.21  -621.455902    3      1      
iter:  12  08:30:28  -4.39  -4.21  -621.455878    3      1      
iter:  13  08:32:19  -4.87  -4.10  -621.455647    3      1      
iter:  14  08:34:10  -4.66  -4.18  -621.455663    3      1      
iter:  15  08:36:02  -4.95  -4.48  -621.455883    2      1      
iter:  16  08:37:53  -4.92  -4.60  -621.455568    2      1      
iter:  17  08:39:45  -4.98  -4.58  -621.455867    2      1      
iter:  18  08:41:37  -5.57  -4.80  -621.455900    2      1      
iter:  19  08:43:30  -6.02  -4.91  -621.455971    2      1      
iter:  20  08:45:23  -6.35  -4.91  -621.455869    2      1      
iter:  21  08:47:15  -6.69  -5.09  -621.455879    2      1      
iter:  22  08:49:08  -6.61  -5.15  -621.455861    2      1      
iter:  23  08:50:52  -7.18  -5.24  -621.455872    1      1      
iter:  24  08:52:34  -7.29  -5.34  -621.455900    2      1      
iter:  25  08:54:17  -7.09  -5.43  -621.455873    2      1      
iter:  26  08:56:00  -7.72  -5.47  -621.455900    2      1      

Converged after 26 iterations.

Dipole moment: (-53.259118, -47.472162, -0.640537) |e|*Ang

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

Kinetic:       +676.096940
Potential:     -833.583265
External:        +0.000000
XC:            -495.865468
Entropy (-ST):   -0.517263
Local:          +32.154525
--------------------------
Free energy:   -621.714532
Extrapolated:  -621.455900

Fermi level: -7.34489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51983    0.18931
  0   298     -7.41015    0.14613
  0   299     -7.21826    0.04887
  0   300     -6.19418    0.00000

  1   297     -7.51275    0.37455
  1   298     -7.47509    0.34941
  1   299     -7.27594    0.14851
  1   300     -5.96639    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00028    1.97342
  1 Ti   -0.00000    0.00072   -3.00875
  2 Ti    0.00000   -0.00088    3.24974
  3 O    -2.34115   -0.00016   -1.02104
  4 O     2.34115   -0.00016   -1.02104
  5 O     0.00000   -0.00708    0.67191
  6 O    -0.00000    0.00266   -1.95075
  7 Ti    0.00000   -0.00177    2.35743
  8 Ti   -0.00000    0.09740   -0.25047
  9 O    -0.65186    0.00934   -0.08753
 10 O     0.65186    0.00934   -0.08753
 11 O    -0.00000    0.01663   -1.23315
 12 O    -0.00000    0.00529    0.00034
 13 Ti   -0.00000    0.01884    0.01765
 14 Ti    0.00000   -0.04758    0.00300
 15 O     0.02250    0.01114   -0.01064
 16 O    -0.02250    0.01114   -0.01064
 17 O    -0.00000    0.00994   -0.07148
 18 O    -0.00000    0.02397    0.00527
 19 Ti    0.00000   -0.01019   -0.03819
 20 Ti   -0.00000    0.10640    0.09715
 21 O    -0.00344   -0.00604    0.06916
 22 O     0.00344   -0.00604    0.06916
 23 O     0.00000   -0.02144    0.04737
 24 O    -0.00000    0.00096    1.97094
 25 Ti   -0.00000    0.00096   -2.99203
 26 Ti    0.00000   -0.00003    3.24841
 27 O    -2.34077    0.00040   -1.02076
 28 O     2.34077    0.00040   -1.02076
 29 O    -0.00000    0.00568    0.65006
 30 O    -0.00000    0.00279   -1.94914
 31 Ti   -0.00000    0.01132    2.37319
 32 Ti    0.00000   -0.03511   -0.23836
 33 O    -0.68673    0.00347   -0.06527
 34 O     0.68673    0.00347   -0.06527
 35 O    -0.00000    0.02473   -1.22823
 36 O     0.00000   -0.01685    0.00517
 37 Ti    0.00000   -0.01297    0.02233
 38 Ti   -0.00000    0.01243    0.01493
 39 O    -0.00451   -0.00126   -0.00652
 40 O     0.00451   -0.00126   -0.00652
 41 O     0.00000   -0.01167   -0.00136
 42 O     0.00000   -0.01016   -0.00212
 43 Ti   -0.00000    0.02765   -0.06062
 44 Ti   -0.00000    0.07936    0.22056
 45 O     0.08163    0.14386   -0.11917
 46 O    -0.08163    0.14386   -0.11917
 47 O    -0.00000    0.00387    0.00471
 48 O    -0.00000    0.00087    1.97399
 49 Ti    0.00000   -0.00325   -2.99507
 50 Ti   -0.00000    0.00149    3.24895
 51 O    -2.34076   -0.00014   -1.02065
 52 O     2.34076   -0.00014   -1.02065
 53 O    -0.00000    0.01517    0.67591
 54 O    -0.00000    0.00038   -1.94990
 55 Ti    0.00000   -0.00473    2.37475
 56 Ti    0.00000   -0.05879   -0.31524
 57 O    -0.68973    0.02761   -0.05708
 58 O     0.68973    0.02761   -0.05708
 59 O    -0.00000    0.04103   -1.25206
 60 O    -0.00000    0.02161   -0.00350
 61 Ti   -0.00000    0.00211    0.00418
 62 Ti   -0.00000    0.02222   -0.03249
 63 O     0.01608    0.01625   -0.00377
 64 O    -0.01608    0.01625   -0.00377
 65 O     0.00000   -0.01090    0.04080
 66 O     0.00000   -0.02058    0.00062
 67 Ti    0.00000   -0.00081   -0.01609
 68 Ti   -0.00000    0.00553   -0.05149
 69 O    -0.01863   -0.05155   -0.00558
 70 O     0.01863   -0.05155   -0.00558
 71 O    -0.00000    0.01899   -0.01092
 72 O    -0.00000    0.03092    0.58732
 73 N     0.00000   -0.40862    0.46977
 74 O    -0.00000    0.04925   -0.33527
 75 N     0.00000   -0.02445   -0.80221

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   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    1.116923   26.029566    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.458816   24.896418    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.579415   23.654608    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.761040   23.806653    ( 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  -2.96   +inf  -621.491905    4      1      
iter:   2  09:02:07  -3.22  -2.86  -621.573673    4      1      
iter:   3  09:03:59  -3.82  -2.78  -621.470948    4      1      
iter:   4  09:05:51  -4.17  -3.35  -621.476008    3      1      
iter:   5  09:07:42  -4.24  -3.27  -621.458439    4      1      
iter:   6  09:09:33  -4.60  -3.82  -621.458088    2      1      
iter:   7  09:11:23  -4.89  -3.86  -621.458385    3      1      
iter:   8  09:13:13  -4.55  -3.89  -621.458716    3      1      
iter:   9  09:15:03  -4.09  -3.88  -621.457309    3      1      
iter:  10  09:16:53  -4.87  -4.08  -621.457516    2      1      
iter:  11  09:18:43  -4.97  -4.11  -621.456682    3      1      
iter:  12  09:20:34  -5.22  -4.30  -621.456823    3      1      
iter:  13  09:22:25  -4.92  -4.38  -621.456797    3      1      
iter:  14  09:24:16  -5.53  -4.44  -621.456859    2      1      
iter:  15  09:26:07  -5.71  -4.44  -621.456776    2      1      
iter:  16  09:27:59  -6.00  -4.43  -621.456684    2      1      
iter:  17  09:29:50  -5.60  -4.40  -621.456463    3      1      
iter:  18  09:31:41  -6.14  -4.32  -621.456664    2      1      
iter:  19  09:33:32  -5.77  -4.42  -621.456511    3      1      
iter:  20  09:35:23  -5.94  -4.33  -621.456572    3      1      
iter:  21  09:37:13  -5.35  -4.48  -621.456988    3      1      
iter:  22  09:39:03  -5.75  -4.64  -621.456916    3      1      
iter:  23  09:40:53  -6.38  -4.86  -621.456803    2      1      
iter:  24  09:42:42  -6.49  -4.91  -621.457003    2      1      
iter:  25  09:44:25  -5.83  -4.82  -621.456838    2      1      
iter:  26  09:46:08  -6.49  -5.02  -621.456838    2      1      
iter:  27  09:47:51  -6.29  -5.01  -621.456869    2      1      
iter:  28  09:49:34  -6.73  -5.03  -621.456862    2      1      
iter:  29  09:51:17  -7.27  -5.04  -621.456860    2      1      
iter:  30  09:53:00  -6.88  -5.07  -621.456841    2      1      
iter:  31  09:54:43  -6.47  -5.08  -621.456853    2      1      
iter:  32  09:56:26  -7.07  -5.11  -621.456851    2      1      
iter:  33  09:58:10  -7.07  -5.24  -621.456875    2      1      
iter:  34  09:59:52  -6.94  -5.26  -621.456822    2      1      
iter:  35  10:01:35  -7.04  -5.30  -621.456836    2      1      
iter:  36  10:03:19  -6.77  -5.34  -621.456867    2      1      
iter:  37  10:05:02  -7.61  -5.41  -621.456843    2      1      

Converged after 37 iterations.

Dipole moment: (-53.259391, -47.458468, -0.638828) |e|*Ang

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

Kinetic:       +675.113125
Potential:     -832.811579
External:        +0.000000
XC:            -495.654011
Entropy (-ST):   -0.517839
Local:          +32.154541
--------------------------
Free energy:   -621.715762
Extrapolated:  -621.456843

Fermi level: -7.34343

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51838    0.18931
  0   298     -7.41049    0.14703
  0   299     -7.21770    0.04921
  0   300     -6.19274    0.00000

  1   297     -7.51230    0.37514
  1   298     -7.47430    0.34991
  1   299     -7.27547    0.14949
  1   300     -5.96494    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97315
  1 Ti   -0.00000    0.00072   -3.00880
  2 Ti    0.00000   -0.00088    3.24944
  3 O    -2.34120   -0.00017   -1.02115
  4 O     2.34120   -0.00017   -1.02115
  5 O     0.00000   -0.00708    0.67230
  6 O    -0.00000    0.00266   -1.95056
  7 Ti    0.00000   -0.00180    2.35779
  8 Ti   -0.00000    0.09736   -0.25090
  9 O    -0.65199    0.00933   -0.08725
 10 O     0.65199    0.00933   -0.08725
 11 O    -0.00000    0.01663   -1.23305
 12 O    -0.00000    0.00520    0.00116
 13 Ti   -0.00000    0.01962    0.01639
 14 Ti    0.00000   -0.04748    0.00282
 15 O     0.02260    0.01082   -0.01051
 16 O    -0.02260    0.01082   -0.01051
 17 O    -0.00000    0.01025   -0.06887
 18 O    -0.00000    0.02462    0.00731
 19 Ti    0.00000   -0.00985   -0.03808
 20 Ti   -0.00000    0.09469    0.09369
 21 O    -0.00544   -0.00765    0.06662
 22 O     0.00544   -0.00765    0.06662
 23 O     0.00000   -0.01948    0.04548
 24 O    -0.00000    0.00096    1.97066
 25 Ti   -0.00000    0.00095   -2.99210
 26 Ti    0.00000   -0.00003    3.24811
 27 O    -2.34082    0.00041   -1.02087
 28 O     2.34082    0.00041   -1.02087
 29 O    -0.00000    0.00569    0.65054
 30 O    -0.00000    0.00279   -1.94895
 31 Ti   -0.00000    0.01133    2.37354
 32 Ti    0.00000   -0.03510   -0.23901
 33 O    -0.68685    0.00350   -0.06501
 34 O     0.68685    0.00350   -0.06501
 35 O    -0.00000    0.02475   -1.22810
 36 O     0.00000   -0.01667    0.00666
 37 Ti    0.00000   -0.01452    0.02048
 38 Ti   -0.00000    0.01219    0.01443
 39 O    -0.00413   -0.00120   -0.00647
 40 O     0.00413   -0.00120   -0.00647
 41 O     0.00000   -0.01128    0.00378
 42 O     0.00000   -0.00981    0.00015
 43 Ti   -0.00000    0.02443   -0.06252
 44 Ti   -0.00000    0.10179    0.37370
 45 O     0.07151    0.16323   -0.11310
 46 O    -0.07151    0.16323   -0.11310
 47 O    -0.00000    0.00415    0.00469
 48 O    -0.00000    0.00086    1.97372
 49 Ti    0.00000   -0.00324   -2.99514
 50 Ti   -0.00000    0.00149    3.24865
 51 O    -2.34081   -0.00014   -1.02076
 52 O     2.34081   -0.00014   -1.02076
 53 O    -0.00000    0.01516    0.67632
 54 O    -0.00000    0.00037   -1.94972
 55 Ti    0.00000   -0.00471    2.37511
 56 Ti    0.00000   -0.05876   -0.31572
 57 O    -0.68986    0.02759   -0.05681
 58 O     0.68986    0.02759   -0.05681
 59 O    -0.00000    0.04103   -1.25190
 60 O    -0.00000    0.02146   -0.00248
 61 Ti   -0.00000    0.00264    0.00141
 62 Ti   -0.00000    0.02241   -0.03412
 63 O     0.01646    0.01649   -0.00367
 64 O    -0.01646    0.01649   -0.00367
 65 O     0.00000   -0.01152    0.04515
 66 O     0.00000   -0.02180    0.00361
 67 Ti   -0.00000    0.00235   -0.01589
 68 Ti   -0.00000    0.01791   -0.05535
 69 O    -0.02942   -0.06901   -0.00400
 70 O     0.02942   -0.06901   -0.00400
 71 O    -0.00000    0.01615   -0.01314
 72 O    -0.00000    0.07358    0.38984
 73 N     0.00000   -0.33627    0.36276
 74 O    -0.00000    0.01455   -0.54927
 75 N     0.00000   -0.15889   -0.52131

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   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    1.129980   26.030991    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.459407   24.893230    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.587393   23.654962    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.759830   23.800163    ( 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  10:09:16  -2.99   +inf  -621.465155    4      1      
iter:   2  10:11:10  -3.43  -3.13  -621.509735    3      1      
iter:   3  10:13:04  -3.88  -2.97  -621.464775    4      1      
iter:   4  10:14:57  -4.17  -3.67  -621.465693    3      1      
iter:   5  10:16:50  -4.32  -3.63  -621.461716    3      1      
iter:   6  10:18:43  -4.67  -3.88  -621.461764    2      1      
iter:   7  10:20:36  -4.90  -3.88  -621.462012    3      1      
iter:   8  10:22:29  -5.16  -3.89  -621.462466    3      1      
iter:   9  10:24:22  -4.91  -3.83  -621.461427    3      1      
iter:  10  10:26:15  -3.92  -3.95  -621.460306    3      1      
iter:  11  10:28:08  -4.66  -4.23  -621.460097    3      1      
iter:  12  10:30:01  -5.06  -4.34  -621.460203    3      1      
iter:  13  10:31:54  -4.72  -4.41  -621.459828    3      1      
iter:  14  10:33:47  -4.53  -4.40  -621.460182    3      1      
iter:  15  10:35:40  -5.31  -4.53  -621.460163    2      1      
iter:  16  10:37:33  -5.50  -4.55  -621.460171    3      1      
iter:  17  10:39:26  -5.70  -4.58  -621.460135    2      1      
iter:  18  10:41:20  -6.57  -4.61  -621.460133    2      1      
iter:  19  10:43:13  -5.25  -4.71  -621.459888    3      1      
iter:  20  10:45:06  -5.93  -4.67  -621.460039    3      1      
iter:  21  10:46:59  -5.67  -4.93  -621.459993    2      1      
iter:  22  10:48:51  -5.32  -4.95  -621.460070    2      1      
iter:  23  10:50:43  -5.90  -5.01  -621.460033    3      1      
iter:  24  10:52:26  -6.57  -5.12  -621.460035    2      1      
iter:  25  10:54:09  -5.71  -5.14  -621.460063    3      1      
iter:  26  10:55:52  -6.75  -5.29  -621.460100    2      1      
iter:  27  10:57:35  -6.79  -5.32  -621.460057    2      1      
iter:  28  10:59:18  -6.49  -5.45  -621.460077    2      1      
iter:  29  11:01:01  -6.46  -5.44  -621.460084    2      1      
iter:  30  11:02:44  -6.92  -5.49  -621.460073    2      1      
iter:  31  11:04:27  -6.96  -5.71  -621.460071    2      1      
iter:  32  11:06:10  -7.77  -5.79  -621.460071    1      1      

Converged after 32 iterations.

Dipole moment: (-53.259391, -47.443019, -0.636879) |e|*Ang

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

Kinetic:       +674.577777
Potential:     -832.390284
External:        +0.000000
XC:            -495.541785
Entropy (-ST):   -0.517783
Local:          +32.153112
--------------------------
Free energy:   -621.718962
Extrapolated:  -621.460071

Fermi level: -7.34160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51657    0.18932
  0   298     -7.40878    0.14709
  0   299     -7.21590    0.04922
  0   300     -6.19092    0.00000

  1   297     -7.51059    0.37521
  1   298     -7.47237    0.34984
  1   299     -7.27366    0.14951
  1   300     -5.96312    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00028    1.97325
  1 Ti   -0.00000    0.00073   -3.00902
  2 Ti    0.00000   -0.00088    3.24964
  3 O    -2.34120   -0.00016   -1.02104
  4 O     2.34120   -0.00016   -1.02104
  5 O     0.00000   -0.00707    0.67217
  6 O    -0.00000    0.00267   -1.95061
  7 Ti    0.00000   -0.00181    2.35759
  8 Ti   -0.00000    0.09735   -0.25107
  9 O    -0.65198    0.00933   -0.08731
 10 O     0.65198    0.00933   -0.08731
 11 O    -0.00000    0.01663   -1.23311
 12 O    -0.00000    0.00522    0.00101
 13 Ti   -0.00000    0.02032    0.01637
 14 Ti    0.00000   -0.04730    0.00304
 15 O     0.02256    0.01054   -0.01031
 16 O    -0.02256    0.01054   -0.01031
 17 O    -0.00000    0.01009   -0.07018
 18 O    -0.00000    0.02461    0.00737
 19 Ti    0.00000   -0.00900   -0.03855
 20 Ti   -0.00000    0.09237    0.09630
 21 O    -0.00436   -0.00937    0.06399
 22 O     0.00436   -0.00937    0.06399
 23 O     0.00000   -0.01915    0.04472
 24 O    -0.00000    0.00096    1.97076
 25 Ti   -0.00000    0.00094   -2.99232
 26 Ti    0.00000   -0.00003    3.24830
 27 O    -2.34082    0.00040   -1.02076
 28 O     2.34082    0.00040   -1.02076
 29 O    -0.00000    0.00569    0.65043
 30 O    -0.00000    0.00279   -1.94900
 31 Ti   -0.00000    0.01132    2.37334
 32 Ti    0.00000   -0.03511   -0.23925
 33 O    -0.68684    0.00350   -0.06506
 34 O     0.68684    0.00350   -0.06506
 35 O    -0.00000    0.02474   -1.22817
 36 O     0.00000   -0.01655    0.00670
 37 Ti    0.00000   -0.01525    0.02064
 38 Ti   -0.00000    0.01194    0.01420
 39 O    -0.00414   -0.00104   -0.00625
 40 O     0.00414   -0.00104   -0.00625
 41 O     0.00000   -0.01088    0.00470
 42 O     0.00000   -0.00941    0.00073
 43 Ti   -0.00000    0.02376   -0.06362
 44 Ti   -0.00000    0.11836    0.38879
 45 O     0.07206    0.16780   -0.11146
 46 O    -0.07206    0.16780   -0.11146
 47 O    -0.00000    0.00431    0.00462
 48 O    -0.00000    0.00086    1.97382
 49 Ti    0.00000   -0.00324   -2.99538
 50 Ti   -0.00000    0.00150    3.24885
 51 O    -2.34081   -0.00014   -1.02065
 52 O     2.34081   -0.00014   -1.02065
 53 O    -0.00000    0.01516    0.67621
 54 O    -0.00000    0.00038   -1.94977
 55 Ti    0.00000   -0.00469    2.37491
 56 Ti    0.00000   -0.05875   -0.31595
 57 O    -0.68986    0.02758   -0.05686
 58 O     0.68986    0.02758   -0.05686
 59 O    -0.00000    0.04103   -1.25197
 60 O    -0.00000    0.02129   -0.00245
 61 Ti   -0.00000    0.00245    0.00086
 62 Ti   -0.00000    0.02250   -0.03510
 63 O     0.01649    0.01662   -0.00337
 64 O    -0.01649    0.01662   -0.00337
 65 O     0.00000   -0.01182    0.04584
 66 O     0.00000   -0.02222    0.00436
 67 Ti   -0.00000    0.00208   -0.01558
 68 Ti   -0.00000    0.02021   -0.05487
 69 O    -0.02878   -0.07124   -0.00845
 70 O     0.02878   -0.07124   -0.00845
 71 O    -0.00000    0.01525   -0.01387
 72 O    -0.00000    0.10058    0.30835
 73 N     0.00000   -0.21949    0.15738
 74 O    -0.00000    0.02101   -0.56420
 75 N     0.00000   -0.26553   -0.20532

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   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    1.142026   26.031742    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.461249   24.890101    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.595200   23.654327    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.758789   23.794282    ( 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  11:10:23  -3.07   +inf  -621.462407    3      1      
iter:   2  11:12:15  -3.60  -3.30  -621.490125    3      1      
iter:   3  11:14:07  -4.03  -3.12  -621.464851    3      1      
iter:   4  11:15:58  -4.32  -3.84  -621.464214    3      1      
iter:   5  11:17:50  -4.52  -3.91  -621.465935    3      1      
iter:   6  11:19:41  -4.76  -3.77  -621.465919    2      1      
iter:   7  11:21:31  -4.15  -3.78  -621.462660    3      1      
iter:   8  11:23:21  -4.38  -4.32  -621.462373    3      1      
iter:   9  11:25:12  -5.14  -4.40  -621.462477    3      1      
iter:  10  11:27:01  -4.53  -4.50  -621.462666    3      1      
iter:  11  11:28:52  -4.48  -4.43  -621.462366    3      1      
iter:  12  11:30:43  -5.34  -4.54  -621.462208    3      1      
iter:  13  11:32:34  -5.80  -4.58  -621.462487    2      1      
iter:  14  11:34:25  -4.79  -4.65  -621.462466    3      1      
iter:  15  11:36:17  -4.61  -4.63  -621.462295    3      1      
iter:  16  11:38:08  -4.51  -4.75  -621.462423    3      1      
iter:  17  11:39:59  -5.56  -4.70  -621.462419    3      1      
iter:  18  11:41:50  -5.57  -5.03  -621.462434    2      1      
iter:  19  11:43:41  -5.66  -5.11  -621.462380    2      1      
iter:  20  11:45:31  -5.90  -5.30  -621.462415    2      1      
iter:  21  11:47:21  -6.94  -5.27  -621.462383    2      1      
iter:  22  11:49:12  -7.37  -5.45  -621.462385    2      1      
iter:  23  11:51:02  -7.31  -5.46  -621.462371    2      1      
iter:  24  11:53:06  -7.59  -5.49  -621.462373    2      1      

Converged after 24 iterations.

Dipole moment: (-53.259367, -47.428094, -0.636262) |e|*Ang

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

Kinetic:       +674.241516
Potential:     -832.128938
External:        +0.000000
XC:            -495.468617
Entropy (-ST):   -0.517683
Local:          +32.152508
--------------------------
Free energy:   -621.721214
Extrapolated:  -621.462373

Fermi level: -7.34106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51601    0.18931
  0   298     -7.40812    0.14703
  0   299     -7.21527    0.04919
  0   300     -6.19040    0.00000

  1   297     -7.51003    0.37519
  1   298     -7.47166    0.34971
  1   299     -7.27302    0.14941
  1   300     -5.96261    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97313
  1 Ti   -0.00000    0.00074   -3.00900
  2 Ti    0.00000   -0.00088    3.24969
  3 O    -2.34123   -0.00016   -1.02105
  4 O     2.34123   -0.00016   -1.02105
  5 O     0.00000   -0.00707    0.67221
  6 O    -0.00000    0.00267   -1.95064
  7 Ti    0.00000   -0.00185    2.35776
  8 Ti   -0.00000    0.09735   -0.25073
  9 O    -0.65193    0.00932   -0.08728
 10 O     0.65193    0.00932   -0.08728
 11 O    -0.00000    0.01663   -1.23302
 12 O    -0.00000    0.00523    0.00087
 13 Ti   -0.00000    0.02103    0.01658
 14 Ti    0.00000   -0.04716    0.00333
 15 O     0.02241    0.01026   -0.01038
 16 O    -0.02241    0.01026   -0.01038
 17 O    -0.00000    0.00974   -0.07232
 18 O    -0.00000    0.02443    0.00691
 19 Ti    0.00000   -0.00822   -0.03826
 20 Ti   -0.00000    0.09178    0.10010
 21 O    -0.00304   -0.01091    0.06221
 22 O     0.00304   -0.01091    0.06221
 23 O     0.00000   -0.01922    0.04516
 24 O    -0.00000    0.00096    1.97064
 25 Ti   -0.00000    0.00094   -2.99230
 26 Ti    0.00000   -0.00003    3.24836
 27 O    -2.34085    0.00041   -1.02077
 28 O     2.34085    0.00041   -1.02077
 29 O    -0.00000    0.00569    0.65049
 30 O    -0.00000    0.00279   -1.94903
 31 Ti   -0.00000    0.01134    2.37351
 32 Ti    0.00000   -0.03510   -0.23895
 33 O    -0.68678    0.00350   -0.06503
 34 O     0.68678    0.00350   -0.06503
 35 O    -0.00000    0.02475   -1.22806
 36 O     0.00000   -0.01644    0.00668
 37 Ti    0.00000   -0.01602    0.02091
 38 Ti   -0.00000    0.01168    0.01377
 39 O    -0.00427   -0.00087   -0.00637
 40 O     0.00427   -0.00087   -0.00637
 41 O     0.00000   -0.01047    0.00449
 42 O     0.00000   -0.00903    0.00071
 43 Ti   -0.00000    0.02308   -0.06400
 44 Ti   -0.00000    0.13356    0.38276
 45 O     0.07417    0.16949   -0.11028
 46 O    -0.07417    0.16949   -0.11028
 47 O    -0.00000    0.00438    0.00511
 48 O    -0.00000    0.00086    1.97371
 49 Ti    0.00000   -0.00324   -2.99536
 50 Ti   -0.00000    0.00149    3.24891
 51 O    -2.34084   -0.00014   -1.02065
 52 O     2.34084   -0.00014   -1.02065
 53 O    -0.00000    0.01515    0.67627
 54 O    -0.00000    0.00037   -1.94980
 55 Ti    0.00000   -0.00467    2.37508
 56 Ti    0.00000   -0.05875   -0.31568
 57 O    -0.68981    0.02758   -0.05683
 58 O     0.68981    0.02758   -0.05683
 59 O    -0.00000    0.04104   -1.25188
 60 O    -0.00000    0.02113   -0.00244
 61 Ti   -0.00000    0.00230    0.00049
 62 Ti   -0.00000    0.02263   -0.03610
 63 O     0.01637    0.01675   -0.00341
 64 O    -0.01637    0.01675   -0.00341
 65 O     0.00000   -0.01197    0.04564
 66 O     0.00000   -0.02246    0.00466
 67 Ti    0.00000    0.00178   -0.01504
 68 Ti   -0.00000    0.02121   -0.05314
 69 O    -0.02615   -0.07032   -0.01411
 70 O     0.02615   -0.07032   -0.01411
 71 O    -0.00000    0.01485   -0.01368
 72 O    -0.00000    0.13109    0.20909
 73 N     0.00000   -0.15329    0.03360
 74 O     0.00000   -0.04995   -0.53852
 75 N     0.00000   -0.30297    0.04095

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   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    1.155255   26.033300    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.462918   24.887023    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.601658   23.649313    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.758175   23.788689    ( 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  12:00:39  -3.03   +inf  -621.465882    4      1      
iter:   2  12:02:31  -3.71  -3.81  -621.465617    3      1      
iter:   3  12:04:23  -4.08  -3.89  -621.467736    3      1      
iter:   4  12:06:15  -4.34  -3.81  -621.466209    3      1      
iter:   5  12:08:05  -4.37  -4.02  -621.465962    3      1      
iter:   6  12:09:56  -4.23  -4.15  -621.465408    3      1      
iter:   7  12:11:46  -4.54  -4.27  -621.465510    3      1      
iter:   8  12:13:36  -5.28  -4.33  -621.465315    2      1      
iter:   9  12:15:26  -5.48  -4.49  -621.465707    2      1      
iter:  10  12:17:16  -5.71  -4.41  -621.465319    3      1      
iter:  11  12:19:07  -5.73  -4.54  -621.465569    3      1      
iter:  12  12:20:57  -5.91  -4.64  -621.465413    3      1      
iter:  13  12:22:48  -6.36  -4.87  -621.465289    2      1      
iter:  14  12:24:39  -6.55  -4.93  -621.465331    2      1      
iter:  15  12:26:30  -6.75  -5.04  -621.465292    2      1      
iter:  16  12:28:22  -6.67  -5.14  -621.465383    2      1      
iter:  17  12:30:13  -6.99  -5.40  -621.465347    2      1      
iter:  18  12:32:04  -7.51  -5.45  -621.465355    2      1      

Converged after 18 iterations.

Dipole moment: (-53.259149, -47.412350, -0.636879) |e|*Ang

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

Kinetic:       +674.217224
Potential:     -832.118204
External:        +0.000000
XC:            -495.456057
Entropy (-ST):   -0.517134
Local:          +32.150250
--------------------------
Free energy:   -621.723922
Extrapolated:  -621.465355

Fermi level: -7.34163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51653    0.18929
  0   298     -7.40735    0.14636
  0   299     -7.21510    0.04890
  0   300     -6.19090    0.00000

  1   297     -7.50993    0.37480
  1   298     -7.47152    0.34918
  1   299     -7.27277    0.14860
  1   300     -5.96310    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97318
  1 Ti   -0.00000    0.00075   -3.00881
  2 Ti    0.00000   -0.00088    3.24974
  3 O    -2.34116   -0.00017   -1.02098
  4 O     2.34116   -0.00017   -1.02098
  5 O     0.00000   -0.00708    0.67194
  6 O    -0.00000    0.00267   -1.95063
  7 Ti    0.00000   -0.00183    2.35760
  8 Ti   -0.00000    0.09737   -0.25042
  9 O    -0.65187    0.00932   -0.08739
 10 O     0.65187    0.00932   -0.08739
 11 O    -0.00000    0.01661   -1.23299
 12 O    -0.00000    0.00526   -0.00004
 13 Ti   -0.00000    0.02143    0.01798
 14 Ti    0.00000   -0.04713    0.00414
 15 O     0.02211    0.01005   -0.01038
 16 O    -0.02211    0.01005   -0.01038
 17 O    -0.00000    0.00905   -0.07705
 18 O    -0.00000    0.02375    0.00528
 19 Ti    0.00000   -0.00743   -0.03966
 20 Ti   -0.00000    0.09865    0.10621
 21 O     0.00037   -0.01204    0.06065
 22 O    -0.00037   -0.01204    0.06065
 23 O     0.00000   -0.02064    0.04630
 24 O    -0.00000    0.00096    1.97070
 25 Ti   -0.00000    0.00093   -2.99209
 26 Ti    0.00000   -0.00004    3.24841
 27 O    -2.34078    0.00041   -1.02070
 28 O     2.34078    0.00041   -1.02070
 29 O    -0.00000    0.00569    0.65019
 30 O    -0.00000    0.00279   -1.94903
 31 Ti   -0.00000    0.01132    2.37333
 32 Ti    0.00000   -0.03511   -0.23858
 33 O    -0.68671    0.00350   -0.06514
 34 O     0.68671    0.00350   -0.06514
 35 O    -0.00000    0.02476   -1.22805
 36 O     0.00000   -0.01637    0.00550
 37 Ti    0.00000   -0.01592    0.02314
 38 Ti   -0.00000    0.01148    0.01381
 39 O    -0.00472   -0.00066   -0.00633
 40 O     0.00472   -0.00066   -0.00633
 41 O     0.00000   -0.01025    0.00083
 42 O     0.00000   -0.00874   -0.00055
 43 Ti   -0.00000    0.02438   -0.06529
 44 Ti   -0.00000    0.14251    0.27076
 45 O     0.08439    0.15880   -0.11357
 46 O    -0.08439    0.15880   -0.11357
 47 O    -0.00000    0.00442    0.00490
 48 O    -0.00000    0.00086    1.97376
 49 Ti    0.00000   -0.00325   -2.99517
 50 Ti   -0.00000    0.00150    3.24895
 51 O    -2.34076   -0.00014   -1.02058
 52 O     2.34076   -0.00014   -1.02058
 53 O    -0.00000    0.01516    0.67602
 54 O    -0.00000    0.00037   -1.94980
 55 Ti    0.00000   -0.00467    2.37489
 56 Ti    0.00000   -0.05876   -0.31541
 57 O    -0.68975    0.02759   -0.05694
 58 O     0.68975    0.02759   -0.05694
 59 O    -0.00000    0.04102   -1.25188
 60 O    -0.00000    0.02102   -0.00323
 61 Ti   -0.00000    0.00168    0.00227
 62 Ti   -0.00000    0.02277   -0.03608
 63 O     0.01593    0.01678   -0.00333
 64 O    -0.01593    0.01678   -0.00333
 65 O     0.00000   -0.01174    0.04233
 66 O     0.00000   -0.02193    0.00340
 67 Ti    0.00000   -0.00081   -0.01513
 68 Ti   -0.00000    0.01353   -0.04857
 69 O    -0.01515   -0.05693   -0.02329
 70 O     0.01515   -0.05693   -0.02329
 71 O    -0.00000    0.01604   -0.01242
 72 O    -0.00000    0.07086    0.10167
 73 N     0.00000   -0.08331   -0.02422
 74 O     0.00000   -0.09997   -0.40665
 75 N     0.00000   -0.35885    0.26091

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   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    1.167201   26.034001    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.465345   24.884315    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.607696   23.645680    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.757608   23.783962    ( 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  -3.14   +inf  -621.466802    3      1      
iter:   2  12:54:18  -3.80  -3.86  -621.464595    3      1      
iter:   3  12:56:11  -4.16  -3.78  -621.468203    3      1      
iter:   4  12:58:05  -4.44  -3.87  -621.467043    3      1      
iter:   5  12:59:58  -4.52  -4.04  -621.466444    3      1      
iter:   6  13:01:51  -4.37  -4.23  -621.466014    2      1      
iter:   7  13:03:44  -4.48  -4.42  -621.466134    2      1      
iter:   8  13:05:37  -5.36  -4.46  -621.466039    3      1      
iter:   9  13:07:30  -5.42  -4.59  -621.466174    3      1      
iter:  10  13:09:24  -5.73  -4.59  -621.466055    3      1      
iter:  11  13:11:17  -5.68  -4.71  -621.466271    2      1      
iter:  12  13:13:11  -6.09  -4.72  -621.466078    2      1      
iter:  13  13:15:03  -6.09  -4.91  -621.466031    2      1      
iter:  14  13:16:55  -6.51  -5.01  -621.466072    2      1      
iter:  15  13:18:47  -6.92  -5.14  -621.466099    2      1      
iter:  16  13:20:39  -6.76  -5.18  -621.466077    2      1      
iter:  17  13:22:31  -7.19  -5.42  -621.466092    2      1      
iter:  18  13:24:21  -6.83  -5.45  -621.466073    2      1      
iter:  19  13:26:11  -7.55  -5.53  -621.466087    2      1      

Converged after 19 iterations.

Dipole moment: (-53.259014, -47.398617, -0.636835) |e|*Ang

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

Kinetic:       +674.210351
Potential:     -832.114916
External:        +0.000000
XC:            -495.453052
Entropy (-ST):   -0.516679
Local:          +32.149869
--------------------------
Free energy:   -621.724426
Extrapolated:  -621.466087

Fermi level: -7.34152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51645    0.18930
  0   298     -7.40628    0.14588
  0   299     -7.21445    0.04870
  0   300     -6.19082    0.00000

  1   297     -7.50937    0.37454
  1   298     -7.47086    0.34876
  1   299     -7.27206    0.14801
  1   300     -5.96302    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97323
  1 Ti   -0.00000    0.00075   -3.00874
  2 Ti    0.00000   -0.00088    3.24976
  3 O    -2.34118   -0.00016   -1.02104
  4 O     2.34118   -0.00016   -1.02104
  5 O     0.00000   -0.00708    0.67176
  6 O    -0.00000    0.00266   -1.95068
  7 Ti    0.00000   -0.00187    2.35759
  8 Ti   -0.00000    0.09739   -0.25007
  9 O    -0.65182    0.00933   -0.08741
 10 O     0.65182    0.00933   -0.08741
 11 O    -0.00000    0.01660   -1.23292
 12 O    -0.00000    0.00527   -0.00056
 13 Ti   -0.00000    0.02196    0.01915
 14 Ti    0.00000   -0.04703    0.00506
 15 O     0.02190    0.00983   -0.01032
 16 O    -0.02190    0.00983   -0.01032
 17 O    -0.00000    0.00850   -0.08079
 18 O    -0.00000    0.02327    0.00411
 19 Ti    0.00000   -0.00685   -0.04009
 20 Ti   -0.00000    0.10348    0.11160
 21 O     0.00275   -0.01309    0.06032
 22 O    -0.00275   -0.01309    0.06032
 23 O     0.00000   -0.02174    0.04727
 24 O    -0.00000    0.00096    1.97076
 25 Ti   -0.00000    0.00093   -2.99202
 26 Ti    0.00000   -0.00003    3.24843
 27 O    -2.34080    0.00041   -1.02075
 28 O     2.34080    0.00041   -1.02075
 29 O    -0.00000    0.00569    0.64998
 30 O    -0.00000    0.00278   -1.94908
 31 Ti   -0.00000    0.01136    2.37333
 32 Ti    0.00000   -0.03511   -0.23819
 33 O    -0.68665    0.00347   -0.06516
 34 O     0.68665    0.00347   -0.06516
 35 O    -0.00000    0.02476   -1.22798
 36 O     0.00000   -0.01631    0.00481
 37 Ti    0.00000   -0.01625    0.02487
 38 Ti   -0.00000    0.01122    0.01384
 39 O    -0.00505   -0.00050   -0.00629
 40 O     0.00505   -0.00050   -0.00629
 41 O     0.00000   -0.00993   -0.00132
 42 O     0.00000   -0.00834   -0.00140
 43 Ti   -0.00000    0.02502   -0.06603
 44 Ti   -0.00000    0.15071    0.19609
 45 O     0.09148    0.15216   -0.11489
 46 O    -0.09148    0.15216   -0.11489
 47 O    -0.00000    0.00432    0.00525
 48 O    -0.00000    0.00086    1.97382
 49 Ti    0.00000   -0.00325   -2.99509
 50 Ti   -0.00000    0.00150    3.24897
 51 O    -2.34078   -0.00014   -1.02064
 52 O     2.34078   -0.00014   -1.02064
 53 O    -0.00000    0.01516    0.67584
 54 O    -0.00000    0.00038   -1.94985
 55 Ti    0.00000   -0.00467    2.37488
 56 Ti    0.00000   -0.05878   -0.31513
 57 O    -0.68971    0.02761   -0.05697
 58 O     0.68971    0.02761   -0.05697
 59 O    -0.00000    0.04103   -1.25180
 60 O    -0.00000    0.02094   -0.00365
 61 Ti   -0.00000    0.00133    0.00355
 62 Ti   -0.00000    0.02292   -0.03617
 63 O     0.01560    0.01686   -0.00318
 64 O    -0.01560    0.01686   -0.00318
 65 O     0.00000   -0.01164    0.04000
 66 O     0.00000   -0.02177    0.00267
 67 Ti    0.00000   -0.00240   -0.01502
 68 Ti   -0.00000    0.00853   -0.04441
 69 O    -0.00730   -0.04785   -0.03033
 70 O     0.00730   -0.04785   -0.03033
 71 O    -0.00000    0.01702   -0.01133
 72 O    -0.00000    0.10477    0.04404
 73 N     0.00000   -0.03247   -0.05408
 74 O     0.00000   -0.10544   -0.33513
 75 N     0.00000   -0.41726    0.36734

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   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    1.179344   26.034721    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.468001   24.881988    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.613378   23.641854    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.756831   23.779607    ( 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  13:43:59  -3.14   +inf  -621.467561    3      1      
iter:   2  13:45:51  -3.79  -3.81  -621.465329    2      1      
iter:   3  13:47:43  -4.15  -3.72  -621.469367    3      1      
iter:   4  13:49:35  -4.44  -3.86  -621.467996    3      1      
iter:   5  13:51:26  -4.56  -4.06  -621.467487    2      1      
iter:   6  13:53:18  -4.42  -4.21  -621.467044    2      1      
iter:   7  13:55:08  -4.38  -4.43  -621.467138    2      1      
iter:   8  13:56:58  -5.28  -4.48  -621.467047    3      1      
iter:   9  13:58:48  -5.33  -4.60  -621.467111    3      1      
iter:  10  14:00:37  -5.64  -4.59  -621.467134    2      1      
iter:  11  14:02:27  -5.57  -4.76  -621.467277    2      1      
iter:  12  14:04:17  -5.81  -4.77  -621.466929    3      1      
iter:  13  14:06:07  -6.41  -4.79  -621.467079    2      1      
iter:  14  14:07:57  -6.59  -5.13  -621.467044    2      1      
iter:  15  14:09:47  -6.25  -5.13  -621.467117    2      1      
iter:  16  14:11:38  -6.77  -5.18  -621.467078    2      1      
iter:  17  14:13:29  -7.25  -5.37  -621.467079    2      1      
iter:  18  14:15:20  -7.39  -5.41  -621.467094    2      1      
iter:  19  14:17:12  -7.63  -5.57  -621.467106    2      1      

Converged after 19 iterations.

Dipole moment: (-53.258863, -47.384955, -0.636778) |e|*Ang

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

Kinetic:       +674.269872
Potential:     -832.164888
External:        +0.000000
XC:            -495.463531
Entropy (-ST):   -0.516230
Local:          +32.149555
--------------------------
Free energy:   -621.725221
Extrapolated:  -621.467106

Fermi level: -7.34145

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51638    0.18930
  0   298     -7.40523    0.14539
  0   299     -7.21383    0.04849
  0   300     -6.19075    0.00000

  1   297     -7.50882    0.37425
  1   298     -7.47024    0.34835
  1   299     -7.27139    0.14741
  1   300     -5.96295    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00028    1.97319
  1 Ti   -0.00000    0.00075   -3.00863
  2 Ti    0.00000   -0.00088    3.24979
  3 O    -2.34119   -0.00017   -1.02104
  4 O     2.34119   -0.00017   -1.02104
  5 O     0.00000   -0.00708    0.67164
  6 O    -0.00000    0.00266   -1.95071
  7 Ti    0.00000   -0.00192    2.35756
  8 Ti   -0.00000    0.09742   -0.24973
  9 O    -0.65176    0.00932   -0.08745
 10 O     0.65176    0.00932   -0.08745
 11 O    -0.00000    0.01659   -1.23290
 12 O    -0.00000    0.00531   -0.00115
 13 Ti   -0.00000    0.02247    0.02029
 14 Ti    0.00000   -0.04692    0.00593
 15 O     0.02166    0.00965   -0.01032
 16 O    -0.02166    0.00965   -0.01032
 17 O    -0.00000    0.00795   -0.08436
 18 O    -0.00000    0.02280    0.00285
 19 Ti    0.00000   -0.00618   -0.04061
 20 Ti   -0.00000    0.10843    0.11665
 21 O     0.00530   -0.01409    0.05968
 22 O    -0.00530   -0.01409    0.05968
 23 O     0.00000   -0.02287    0.04834
 24 O    -0.00000    0.00096    1.97073
 25 Ti   -0.00000    0.00092   -2.99189
 26 Ti    0.00000   -0.00003    3.24847
 27 O    -2.34080    0.00041   -1.02076
 28 O     2.34080    0.00041   -1.02076
 29 O    -0.00000    0.00570    0.64984
 30 O    -0.00000    0.00278   -1.94910
 31 Ti   -0.00000    0.01141    2.37331
 32 Ti    0.00000   -0.03510   -0.23779
 33 O    -0.68658    0.00347   -0.06520
 34 O     0.68658    0.00347   -0.06520
 35 O    -0.00000    0.02476   -1.22792
 36 O     0.00000   -0.01624    0.00402
 37 Ti    0.00000   -0.01648    0.02659
 38 Ti   -0.00000    0.01096    0.01379
 39 O    -0.00540   -0.00034   -0.00628
 40 O     0.00540   -0.00034   -0.00628
 41 O     0.00000   -0.00968   -0.00380
 42 O     0.00000   -0.00809   -0.00229
 43 Ti   -0.00000    0.02564   -0.06685
 44 Ti   -0.00000    0.15741    0.11259
 45 O     0.09904    0.14477   -0.11664
 46 O    -0.09904    0.14477   -0.11664
 47 O    -0.00000    0.00428    0.00568
 48 O    -0.00000    0.00086    1.97378
 49 Ti    0.00000   -0.00325   -2.99496
 50 Ti   -0.00000    0.00149    3.24901
 51 O    -2.34079   -0.00014   -1.02064
 52 O     2.34079   -0.00014   -1.02064
 53 O    -0.00000    0.01516    0.67573
 54 O    -0.00000    0.00038   -1.94988
 55 Ti    0.00000   -0.00467    2.37487
 56 Ti    0.00000   -0.05882   -0.31483
 57 O    -0.68964    0.02762   -0.05701
 58 O     0.68964    0.02762   -0.05701
 59 O    -0.00000    0.04103   -1.25177
 60 O    -0.00000    0.02082   -0.00417
 61 Ti   -0.00000    0.00090    0.00478
 62 Ti   -0.00000    0.02304   -0.03633
 63 O     0.01526    0.01690   -0.00318
 64 O    -0.01526    0.01690   -0.00318
 65 O     0.00000   -0.01151    0.03756
 66 O     0.00000   -0.02146    0.00188
 67 Ti    0.00000   -0.00405   -0.01490
 68 Ti    0.00000    0.00340   -0.04040
 69 O     0.00101   -0.03815   -0.03760
 70 O    -0.00101   -0.03815   -0.03760
 71 O    -0.00000    0.01799   -0.00999
 72 O    -0.00000    0.11977   -0.07724
 73 N    -0.00000    0.01329   -0.09702
 74 O     0.00000   -0.08538   -0.24875
 75 N     0.00000   -0.48972    0.45745

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   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    1.191894   26.036213    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.470337   24.879761    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.618762   23.637101    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.756446   23.775152    ( 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  14:37:21  -3.13   +inf  -621.466651    3      1      
iter:   2  14:39:14  -3.82  -3.87  -621.467684    2      1      
iter:   3  14:41:06  -4.20  -3.98  -621.467617    3      1      
iter:   4  14:42:59  -4.37  -4.11  -621.466836    3      1      
iter:   5  14:44:50  -4.59  -4.13  -621.468525    2      1      
iter:   6  14:46:42  -4.54  -4.00  -621.467217    3      1      
iter:   7  14:48:33  -4.69  -4.33  -621.467277    3      1      
iter:   8  14:50:24  -5.36  -4.39  -621.467081    2      1      
iter:   9  14:52:15  -5.53  -4.55  -621.467132    2      1      
iter:  10  14:54:05  -5.73  -4.59  -621.467082    3      1      
iter:  11  14:55:55  -5.91  -4.73  -621.467391    3      1      
iter:  12  14:57:45  -6.10  -4.70  -621.467111    2      1      
iter:  13  14:59:35  -6.71  -5.06  -621.467131    2      1      
iter:  14  15:01:26  -6.88  -5.16  -621.467157    2      1      
iter:  15  15:03:17  -7.01  -5.20  -621.467113    2      1      
iter:  16  15:05:08  -7.22  -5.41  -621.467149    2      1      
iter:  17  15:06:59  -7.57  -5.48  -621.467131    2      1      

Converged after 17 iterations.

Dipole moment: (-53.258671, -47.371547, -0.637051) |e|*Ang

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

Kinetic:       +674.310623
Potential:     -832.202466
External:        +0.000000
XC:            -495.464749
Entropy (-ST):   -0.515760
Local:          +32.147341
--------------------------
Free energy:   -621.725011
Extrapolated:  -621.467131

Fermi level: -7.34181

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51659    0.18926
  0   298     -7.40443    0.14481
  0   299     -7.21353    0.04824
  0   300     -6.19101    0.00000

  1   297     -7.50859    0.37390
  1   298     -7.46999    0.34789
  1   299     -7.27103    0.14670
  1   300     -5.96321    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97288
  1 Ti   -0.00000    0.00077   -3.00870
  2 Ti    0.00000   -0.00088    3.24969
  3 O    -2.34111   -0.00017   -1.02111
  4 O     2.34111   -0.00017   -1.02111
  5 O     0.00000   -0.00708    0.67136
  6 O    -0.00000    0.00266   -1.95071
  7 Ti    0.00000   -0.00184    2.35759
  8 Ti   -0.00000    0.09741   -0.24926
  9 O    -0.65168    0.00933   -0.08749
 10 O     0.65168    0.00933   -0.08749
 11 O    -0.00000    0.01657   -1.23282
 12 O    -0.00000    0.00534   -0.00200
 13 Ti   -0.00000    0.02270    0.02143
 14 Ti    0.00000   -0.04696    0.00627
 15 O     0.02135    0.00945   -0.01046
 16 O    -0.02135    0.00945   -0.01046
 17 O    -0.00000    0.00736   -0.08844
 18 O    -0.00000    0.02217    0.00122
 19 Ti    0.00000   -0.00554   -0.04147
 20 Ti   -0.00000    0.11495    0.12205
 21 O     0.00822   -0.01493    0.05843
 22 O    -0.00822   -0.01493    0.05843
 23 O     0.00000   -0.02417    0.04945
 24 O    -0.00000    0.00097    1.97040
 25 Ti   -0.00000    0.00092   -2.99195
 26 Ti    0.00000   -0.00004    3.24836
 27 O    -2.34073    0.00041   -1.02083
 28 O     2.34073    0.00041   -1.02083
 29 O    -0.00000    0.00570    0.64953
 30 O    -0.00000    0.00279   -1.94911
 31 Ti   -0.00000    0.01132    2.37329
 32 Ti    0.00000   -0.03513   -0.23728
 33 O    -0.68650    0.00345   -0.06527
 34 O     0.68650    0.00345   -0.06527
 35 O    -0.00000    0.02476   -1.22791
 36 O     0.00000   -0.01619    0.00297
 37 Ti    0.00000   -0.01627    0.02848
 38 Ti   -0.00000    0.01092    0.01369
 39 O    -0.00583   -0.00014   -0.00638
 40 O     0.00583   -0.00014   -0.00638
 41 O     0.00000   -0.00945   -0.00712
 42 O     0.00000   -0.00782   -0.00354
 43 Ti   -0.00000    0.02696   -0.06750
 44 Ti   -0.00000    0.16183    0.00229
 45 O     0.10804    0.13473   -0.11945
 46 O    -0.10804    0.13473   -0.11945
 47 O    -0.00000    0.00423    0.00570
 48 O    -0.00000    0.00086    1.97346
 49 Ti    0.00000   -0.00325   -2.99505
 50 Ti   -0.00000    0.00151    3.24890
 51 O    -2.34071   -0.00014   -1.02072
 52 O     2.34071   -0.00014   -1.02072
 53 O    -0.00000    0.01516    0.67547
 54 O    -0.00000    0.00037   -1.94988
 55 Ti    0.00000   -0.00465    2.37483
 56 Ti    0.00000   -0.05878   -0.31440
 57 O    -0.68957    0.02763   -0.05710
 58 O     0.68957    0.02763   -0.05710
 59 O    -0.00000    0.04104   -1.25174
 60 O    -0.00000    0.02074   -0.00487
 61 Ti    0.00000    0.00039    0.00646
 62 Ti   -0.00000    0.02311   -0.03640
 63 O     0.01485    0.01692   -0.00321
 64 O    -0.01485    0.01692   -0.00321
 65 O     0.00000   -0.01131    0.03451
 66 O     0.00000   -0.02097    0.00060
 67 Ti    0.00000   -0.00647   -0.01510
 68 Ti    0.00000   -0.00395   -0.03622
 69 O     0.01090   -0.02586   -0.04622
 70 O    -0.01090   -0.02586   -0.04622
 71 O    -0.00000    0.01913   -0.00896
 72 O    -0.00000    0.11086   -0.17140
 73 N    -0.00000    0.05654   -0.13914
 74 O     0.00000   -0.09337   -0.10709
 75 N     0.00000   -0.56352    0.62269

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   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    1.204493   26.037815    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.472907   24.878116    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.623206   23.631095    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.756058   23.771900    ( 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  15:30:35  -3.14   +inf  -621.475517    3      1      
iter:   2  15:32:27  -3.72  -3.35  -621.466052    3      1      
iter:   3  15:34:18  -4.13  -3.13  -621.471340    3      1      
iter:   4  15:36:09  -4.49  -3.67  -621.467907    3      1      
iter:   5  15:37:59  -4.65  -3.99  -621.466752    3      1      
iter:   6  15:39:50  -4.60  -4.18  -621.468165    3      1      
iter:   7  15:41:40  -4.51  -4.07  -621.465749    3      1      
iter:   8  15:43:31  -5.10  -4.16  -621.466731    3      1      
iter:   9  15:45:22  -5.49  -4.50  -621.466660    2      1      
iter:  10  15:47:13  -5.69  -4.60  -621.466908    2      1      
iter:  11  15:49:04  -5.84  -4.61  -621.466749    2      1      
iter:  12  15:50:55  -5.97  -4.70  -621.466804    2      1      
iter:  13  15:52:46  -5.89  -4.84  -621.466722    2      1      
iter:  14  15:54:37  -6.62  -4.97  -621.466824    2      1      
iter:  15  15:56:27  -5.96  -4.94  -621.466700    2      1      
iter:  16  15:58:17  -6.72  -5.11  -621.466745    2      1      
iter:  17  16:00:07  -6.89  -5.25  -621.466710    2      1      
iter:  18  16:01:57  -7.50  -5.42  -621.466737    2      1      

Converged after 18 iterations.

Dipole moment: (-53.258437, -47.358085, -0.638185) |e|*Ang

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

Kinetic:       +674.572812
Potential:     -832.412337
External:        +0.000000
XC:            -495.514183
Entropy (-ST):   -0.515067
Local:          +32.144505
--------------------------
Free energy:   -621.724270
Extrapolated:  -621.466737

Fermi level: -7.34281

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51760    0.18926
  0   298     -7.40378    0.14397
  0   299     -7.21367    0.04791
  0   300     -6.19201    0.00000

  1   297     -7.50871    0.37338
  1   298     -7.47018    0.34728
  1   299     -7.27109    0.14578
  1   300     -5.96421    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97299
  1 Ti   -0.00000    0.00077   -3.00839
  2 Ti    0.00000   -0.00088    3.24980
  3 O    -2.34112   -0.00016   -1.02102
  4 O     2.34112   -0.00016   -1.02102
  5 O     0.00000   -0.00709    0.67127
  6 O    -0.00000    0.00267   -1.95069
  7 Ti    0.00000   -0.00191    2.35764
  8 Ti   -0.00000    0.09744   -0.24875
  9 O    -0.65157    0.00932   -0.08743
 10 O     0.65157    0.00932   -0.08743
 11 O    -0.00000    0.01656   -1.23269
 12 O    -0.00000    0.00537   -0.00287
 13 Ti   -0.00000    0.02289    0.02285
 14 Ti    0.00000   -0.04697    0.00687
 15 O     0.02096    0.00930   -0.01060
 16 O    -0.02096    0.00930   -0.01060
 17 O    -0.00000    0.00665   -0.09311
 18 O    -0.00000    0.02140   -0.00077
 19 Ti    0.00000   -0.00462   -0.04155
 20 Ti   -0.00000    0.12388    0.12909
 21 O     0.01159   -0.01553    0.05871
 22 O    -0.01159   -0.01553    0.05871
 23 O     0.00000   -0.02597    0.05154
 24 O    -0.00000    0.00097    1.97053
 25 Ti   -0.00000    0.00091   -2.99163
 26 Ti    0.00000   -0.00004    3.24848
 27 O    -2.34074    0.00040   -1.02073
 28 O     2.34074    0.00040   -1.02073
 29 O    -0.00000    0.00570    0.64938
 30 O    -0.00000    0.00278   -1.94909
 31 Ti   -0.00000    0.01137    2.37332
 32 Ti    0.00000   -0.03509   -0.23661
 33 O    -0.68638    0.00343   -0.06522
 34 O     0.68638    0.00343   -0.06522
 35 O    -0.00000    0.02477   -1.22776
 36 O     0.00000   -0.01617    0.00171
 37 Ti    0.00000   -0.01593    0.03086
 38 Ti   -0.00000    0.01082    0.01329
 39 O    -0.00637    0.00005   -0.00645
 40 O     0.00637    0.00005   -0.00645
 41 O     0.00000   -0.00928   -0.01143
 42 O     0.00000   -0.00757   -0.00521
 43 Ti   -0.00000    0.02815   -0.06741
 44 Ti   -0.00000    0.16121   -0.14533
 45 O     0.11924    0.12063   -0.12246
 46 O    -0.11924    0.12063   -0.12246
 47 O    -0.00000    0.00407    0.00623
 48 O    -0.00000    0.00086    1.97358
 49 Ti    0.00000   -0.00325   -2.99471
 50 Ti   -0.00000    0.00150    3.24902
 51 O    -2.34072   -0.00014   -1.02062
 52 O     2.34072   -0.00014   -1.02062
 53 O    -0.00000    0.01516    0.67537
 54 O    -0.00000    0.00038   -1.94986
 55 Ti    0.00000   -0.00464    2.37491
 56 Ti    0.00000   -0.05884   -0.31388
 57 O    -0.68946    0.02765   -0.05703
 58 O     0.68946    0.02765   -0.05703
 59 O    -0.00000    0.04103   -1.25161
 60 O    -0.00000    0.02068   -0.00566
 61 Ti    0.00000   -0.00021    0.00856
 62 Ti   -0.00000    0.02318   -0.03650
 63 O     0.01430    0.01691   -0.00328
 64 O    -0.01430    0.01691   -0.00328
 65 O     0.00000   -0.01096    0.03047
 66 O     0.00000   -0.02032   -0.00117
 67 Ti    0.00000   -0.00911   -0.01488
 68 Ti    0.00000   -0.01353   -0.03032
 69 O     0.02341   -0.00960   -0.05516
 70 O    -0.02341   -0.00960   -0.05516
 71 O    -0.00000    0.02098   -0.00669
 72 O    -0.00000    0.10661   -0.23870
 73 N    -0.00000    0.08342   -0.14825
 74 O     0.00000   -0.08746    0.07238
 75 N     0.00000   -0.61309    0.73382

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   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    1.217426   26.039837    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.475371   24.877070    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.627179   23.625349    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.755794   23.769623    ( 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  -3.16   +inf  -621.473689    3      1      
iter:   2  16:23:59  -3.74  -3.35  -621.464257    3      1      
iter:   3  16:25:52  -4.14  -3.14  -621.469751    3      1      
iter:   4  16:27:45  -4.51  -3.69  -621.466348    3      1      
iter:   5  16:29:38  -4.68  -4.03  -621.465242    3      1      
iter:   6  16:31:32  -4.69  -4.20  -621.466843    3      1      
iter:   7  16:33:25  -4.72  -4.07  -621.464566    3      1      
iter:   8  16:35:18  -5.00  -4.21  -621.465338    3      1      
iter:   9  16:37:11  -5.27  -4.52  -621.465378    2      1      
iter:  10  16:39:04  -5.68  -4.69  -621.465460    2      1      
iter:  11  16:40:58  -5.95  -4.72  -621.465330    2      1      
iter:  12  16:42:51  -5.81  -4.77  -621.465509    2      1      
iter:  13  16:44:44  -6.27  -4.82  -621.465387    2      1      
iter:  14  16:46:38  -6.37  -5.00  -621.465471    2      1      
iter:  15  16:48:31  -6.79  -5.05  -621.465366    2      1      
iter:  16  16:50:24  -6.83  -5.32  -621.465365    2      1      
iter:  17  16:52:17  -7.29  -5.35  -621.465362    2      1      
iter:  18  16:54:10  -6.95  -5.37  -621.465370    2      1      
iter:  19  16:56:03  -7.38  -5.44  -621.465372    2      1      
iter:  20  16:57:56  -7.64  -5.74  -621.465373    2      1      

Converged after 20 iterations.

Dipole moment: (-53.258200, -47.344920, -0.639299) |e|*Ang

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

Kinetic:       +674.876696
Potential:     -832.652843
External:        +0.000000
XC:            -495.574177
Entropy (-ST):   -0.514421
Local:          +32.142162
--------------------------
Free energy:   -621.722583
Extrapolated:  -621.465373

Fermi level: -7.34385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51858    0.18925
  0   298     -7.40330    0.14320
  0   299     -7.21388    0.04760
  0   300     -6.19300    0.00000

  1   297     -7.50894    0.37289
  1   298     -7.47044    0.34668
  1   299     -7.27123    0.14490
  1   300     -5.96520    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97293
  1 Ti   -0.00000    0.00077   -3.00821
  2 Ti    0.00000   -0.00088    3.24982
  3 O    -2.34107   -0.00016   -1.02106
  4 O     2.34107   -0.00016   -1.02106
  5 O     0.00000   -0.00709    0.67098
  6 O    -0.00000    0.00266   -1.95079
  7 Ti    0.00000   -0.00196    2.35739
  8 Ti   -0.00000    0.09750   -0.24848
  9 O    -0.65148    0.00932   -0.08763
 10 O     0.65148    0.00932   -0.08763
 11 O    -0.00000    0.01655   -1.23277
 12 O    -0.00000    0.00544   -0.00373
 13 Ti   -0.00000    0.02317    0.02460
 14 Ti    0.00000   -0.04682    0.00829
 15 O     0.02070    0.00918   -0.01052
 16 O    -0.02070    0.00918   -0.01052
 17 O    -0.00000    0.00602   -0.09721
 18 O    -0.00000    0.02077   -0.00254
 19 Ti    0.00000   -0.00408   -0.04252
 20 Ti   -0.00000    0.13186    0.13425
 21 O     0.01472   -0.01601    0.05868
 22 O    -0.01472   -0.01601    0.05868
 23 O     0.00000   -0.02767    0.05279
 24 O    -0.00000    0.00097    1.97048
 25 Ti   -0.00000    0.00091   -2.99143
 26 Ti    0.00000   -0.00003    3.24851
 27 O    -2.34068    0.00040   -1.02078
 28 O     2.34068    0.00040   -1.02078
 29 O    -0.00000    0.00570    0.64903
 30 O    -0.00000    0.00278   -1.94918
 31 Ti   -0.00000    0.01147    2.37311
 32 Ti    0.00000   -0.03508   -0.23618
 33 O    -0.68629    0.00342   -0.06539
 34 O     0.68629    0.00342   -0.06539
 35 O    -0.00000    0.02477   -1.22780
 36 O     0.00000   -0.01614    0.00043
 37 Ti    0.00000   -0.01565    0.03341
 38 Ti   -0.00000    0.01056    0.01363
 39 O    -0.00684    0.00022   -0.00639
 40 O     0.00684    0.00022   -0.00639
 41 O     0.00000   -0.00915   -0.01543
 42 O     0.00000   -0.00744   -0.00670
 43 Ti   -0.00000    0.02940   -0.06838
 44 Ti   -0.00000    0.16029   -0.28707
 45 O     0.12969    0.10723   -0.12544
 46 O    -0.12969    0.10723   -0.12544
 47 O    -0.00000    0.00406    0.00649
 48 O    -0.00000    0.00087    1.97353
 49 Ti    0.00000   -0.00325   -2.99451
 50 Ti   -0.00000    0.00150    3.24905
 51 O    -2.34067   -0.00014   -1.02066
 52 O     2.34067   -0.00014   -1.02066
 53 O    -0.00000    0.01516    0.67510
 54 O    -0.00000    0.00039   -1.94996
 55 Ti    0.00000   -0.00468    2.37472
 56 Ti    0.00000   -0.05891   -0.31364
 57 O    -0.68938    0.02766   -0.05719
 58 O     0.68938    0.02766   -0.05719
 59 O    -0.00000    0.04102   -1.25167
 60 O    -0.00000    0.02058   -0.00651
 61 Ti    0.00000   -0.00086    0.01082
 62 Ti   -0.00000    0.02326   -0.03593
 63 O     0.01385    0.01689   -0.00327
 64 O    -0.01385    0.01689   -0.00327
 65 O     0.00000   -0.01060    0.02669
 66 O     0.00000   -0.01963   -0.00272
 67 Ti    0.00000   -0.01143   -0.01516
 68 Ti    0.00000   -0.02232   -0.02504
 69 O     0.03514    0.00555   -0.06352
 70 O    -0.03514    0.00555   -0.06352
 71 O    -0.00000    0.02270   -0.00493
 72 O    -0.00000    0.08487   -0.29782
 73 N    -0.00000    0.11746   -0.14827
 74 O     0.00000   -0.04902    0.22866
 75 N     0.00000   -0.64713    0.80716

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   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    1.232233   26.039773    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.478684   24.877364    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.630950   23.619311    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.753280   23.770416    ( 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  -2.95   +inf  -621.536463    4      1      
iter:   2  17:32:45  -3.13  -2.83  -621.539843    4      1      
iter:   3  17:34:38  -3.69  -2.68  -621.486158    3      1      
iter:   4  17:36:30  -4.23  -3.26  -621.470557    3      1      
iter:   5  17:38:23  -4.11  -3.60  -621.464486    3      1      
iter:   6  17:40:14  -4.11  -3.69  -621.471487    4      1      
iter:   7  17:42:04  -4.39  -3.67  -621.469936    3      1      
iter:   8  17:43:55  -4.35  -3.81  -621.466716    3      1      
iter:   9  17:45:45  -4.62  -4.25  -621.467238    3      1      
iter:  10  17:47:35  -5.31  -4.24  -621.466914    3      1      
iter:  11  17:49:26  -5.21  -4.36  -621.466807    2      1      
iter:  12  17:51:16  -5.70  -4.52  -621.466507    2      1      
iter:  13  17:53:06  -5.77  -4.44  -621.466731    3      1      
iter:  14  17:54:57  -5.96  -4.67  -621.466873    3      1      
iter:  15  17:56:49  -6.27  -4.74  -621.466749    2      1      
iter:  16  17:58:40  -6.45  -4.93  -621.466913    2      1      
iter:  17  18:00:31  -6.29  -4.91  -621.466821    3      1      
iter:  18  18:02:23  -6.82  -5.10  -621.466850    2      1      
iter:  19  18:04:13  -6.96  -5.14  -621.466788    2      1      
iter:  20  18:06:04  -7.22  -5.33  -621.466787    2      1      
iter:  21  18:07:54  -6.97  -5.48  -621.466775    2      1      
iter:  22  18:09:45  -7.71  -5.55  -621.466814    2      1      

Converged after 22 iterations.

Dipole moment: (-53.257957, -47.331217, -0.637374) |e|*Ang

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

Kinetic:       +675.875119
Potential:     -833.432036
External:        +0.000000
XC:            -495.793254
Entropy (-ST):   -0.513654
Local:          +32.140183
--------------------------
Free energy:   -621.723641
Extrapolated:  -621.466814

Fermi level: -7.34202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51678    0.18925
  0   298     -7.39979    0.14234
  0   299     -7.21114    0.04726
  0   300     -6.19117    0.00000

  1   297     -7.50620    0.37234
  1   298     -7.46773    0.34601
  1   299     -7.26841    0.14393
  1   300     -5.96337    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97285
  1 Ti   -0.00000    0.00078   -3.00787
  2 Ti    0.00000   -0.00088    3.24989
  3 O    -2.34112   -0.00016   -1.02105
  4 O     2.34112   -0.00016   -1.02105
  5 O     0.00000   -0.00710    0.67089
  6 O    -0.00000    0.00265   -1.95078
  7 Ti    0.00000   -0.00196    2.35754
  8 Ti   -0.00000    0.09751   -0.24774
  9 O    -0.65137    0.00932   -0.08763
 10 O     0.65137    0.00932   -0.08763
 11 O    -0.00000    0.01653   -1.23260
 12 O    -0.00000    0.00548   -0.00451
 13 Ti   -0.00000    0.02323    0.02612
 14 Ti    0.00000   -0.04680    0.00887
 15 O     0.02037    0.00905   -0.01062
 16 O    -0.02037    0.00905   -0.01062
 17 O    -0.00000    0.00554   -0.10139
 18 O    -0.00000    0.02008   -0.00455
 19 Ti    0.00000   -0.00317   -0.04255
 20 Ti   -0.00000    0.14084    0.14408
 21 O     0.01796   -0.01653    0.05937
 22 O    -0.01796   -0.01653    0.05937
 23 O     0.00000   -0.02960    0.05652
 24 O    -0.00000    0.00097    1.97041
 25 Ti   -0.00000    0.00091   -2.99108
 26 Ti    0.00000   -0.00004    3.24858
 27 O    -2.34073    0.00040   -1.02077
 28 O     2.34073    0.00040   -1.02077
 29 O    -0.00000    0.00570    0.64889
 30 O    -0.00000    0.00277   -1.94918
 31 Ti   -0.00000    0.01143    2.37323
 32 Ti    0.00000   -0.03508   -0.23531
 33 O    -0.68618    0.00339   -0.06541
 34 O     0.68618    0.00339   -0.06541
 35 O    -0.00000    0.02478   -1.22763
 36 O     0.00000   -0.01614   -0.00078
 37 Ti    0.00000   -0.01515    0.03590
 38 Ti   -0.00000    0.01048    0.01354
 39 O    -0.00735    0.00038   -0.00642
 40 O     0.00735    0.00038   -0.00642
 41 O     0.00000   -0.00894   -0.01961
 42 O     0.00000   -0.00717   -0.00833
 43 Ti   -0.00000    0.03073   -0.06820
 44 Ti   -0.00000    0.15483   -0.44796
 45 O     0.13985    0.09180   -0.12708
 46 O    -0.13985    0.09180   -0.12708
 47 O    -0.00000    0.00370    0.00833
 48 O    -0.00000    0.00086    1.97345
 49 Ti    0.00000   -0.00325   -2.99417
 50 Ti   -0.00000    0.00150    3.24912
 51 O    -2.34072   -0.00014   -1.02066
 52 O     2.34072   -0.00014   -1.02066
 53 O    -0.00000    0.01517    0.67501
 54 O    -0.00000    0.00040   -1.94995
 55 Ti    0.00000   -0.00465    2.37483
 56 Ti    0.00000   -0.05892   -0.31291
 57 O    -0.68928    0.02769   -0.05721
 58 O     0.68928    0.02769   -0.05721
 59 O    -0.00000    0.04103   -1.25150
 60 O    -0.00000    0.02056   -0.00726
 61 Ti    0.00000   -0.00147    0.01330
 62 Ti   -0.00000    0.02330   -0.03581
 63 O     0.01332    0.01689   -0.00327
 64 O    -0.01332    0.01689   -0.00327
 65 O     0.00000   -0.01037    0.02245
 66 O     0.00000   -0.01907   -0.00461
 67 Ti    0.00000   -0.01422   -0.01557
 68 Ti    0.00000   -0.03165   -0.01937
 69 O     0.04788    0.02207   -0.07268
 70 O    -0.04788    0.02207   -0.07268
 71 O    -0.00000    0.02494   -0.00134
 72 O     0.00000   -0.00431   -0.09705
 73 N    -0.00000    0.11830   -0.16909
 74 O     0.00000   -0.01848    0.40180
 75 N     0.00000   -0.61149    0.57623

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   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    1.247502   26.039876    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.483212   24.877695    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.635387   23.614860    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.749473   23.770841    ( 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  18:24:46  -2.94   +inf  -621.516699    4      1      
iter:   2  18:26:39  -3.23  -2.91  -621.514364    4      1      
iter:   3  18:28:32  -3.76  -2.74  -621.480370    3      1      
iter:   4  18:30:26  -4.24  -3.38  -621.469745    3      1      
iter:   5  18:32:19  -4.16  -3.70  -621.465067    2      1      
iter:   6  18:34:13  -4.00  -3.71  -621.471484    4      1      
iter:   7  18:36:06  -4.51  -3.76  -621.469540    3      1      
iter:   8  18:37:59  -4.72  -3.95  -621.467503    3      1      
iter:   9  18:39:52  -4.76  -4.29  -621.467957    3      1      
iter:  10  18:41:46  -5.22  -4.29  -621.467632    2      1      
iter:  11  18:43:40  -5.26  -4.45  -621.467347    3      1      
iter:  12  18:45:33  -5.72  -4.53  -621.467558    3      1      
iter:  13  18:47:27  -5.92  -4.70  -621.467504    3      1      
iter:  14  18:49:20  -6.23  -4.78  -621.467685    2      1      
iter:  15  18:51:13  -6.20  -4.73  -621.467508    3      1      
iter:  16  18:53:07  -6.76  -5.05  -621.467516    2      1      
iter:  17  18:55:00  -7.08  -5.03  -621.467519    2      1      
iter:  18  18:56:53  -6.99  -5.02  -621.467515    3      1      
iter:  19  18:58:46  -7.33  -4.98  -621.467508    2      1      
iter:  20  19:00:40  -6.73  -4.99  -621.467525    2      1      
iter:  21  19:02:33  -6.82  -4.91  -621.467546    3      1      
iter:  22  19:04:26  -6.60  -4.96  -621.467582    2      1      
iter:  23  19:06:20  -5.89  -4.93  -621.467474    2      1      
iter:  24  19:08:02  -6.84  -5.15  -621.467513    2      1      
iter:  25  19:09:46  -6.63  -5.25  -621.467495    2      1      
iter:  26  19:11:29  -7.04  -5.31  -621.467538    2      1      
iter:  27  19:13:12  -7.43  -5.38  -621.467523    2      1      

Converged after 27 iterations.

Dipole moment: (-53.257787, -47.316901, -0.636561) |e|*Ang

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

Kinetic:       +676.728208
Potential:     -834.095164
External:        +0.000000
XC:            -495.981457
Entropy (-ST):   -0.513112
Local:          +32.137446
--------------------------
Free energy:   -621.724079
Extrapolated:  -621.467523

Fermi level: -7.34133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51601    0.18923
  0   298     -7.39798    0.14177
  0   299     -7.20979    0.04702
  0   300     -6.19041    0.00000

  1   297     -7.50490    0.37198
  1   298     -7.46639    0.34551
  1   299     -7.26700    0.14324
  1   300     -5.96262    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00030    1.97272
  1 Ti   -0.00000    0.00078   -3.00773
  2 Ti    0.00000   -0.00089    3.24991
  3 O    -2.34105   -0.00016   -1.02113
  4 O     2.34105   -0.00016   -1.02113
  5 O     0.00000   -0.00710    0.67058
  6 O    -0.00000    0.00265   -1.95092
  7 Ti    0.00000   -0.00194    2.35725
  8 Ti   -0.00000    0.09752   -0.24758
  9 O    -0.65129    0.00933   -0.08777
 10 O     0.65129    0.00933   -0.08777
 11 O    -0.00000    0.01652   -1.23274
 12 O    -0.00000    0.00549   -0.00517
 13 Ti   -0.00000    0.02334    0.02739
 14 Ti    0.00000   -0.04672    0.00977
 15 O     0.02016    0.00891   -0.01058
 16 O    -0.02016    0.00891   -0.01058
 17 O    -0.00000    0.00511   -0.10461
 18 O    -0.00000    0.01961   -0.00577
 19 Ti    0.00000   -0.00272   -0.04380
 20 Ti   -0.00000    0.14672    0.15265
 21 O     0.02078   -0.01734    0.05856
 22 O    -0.02078   -0.01734    0.05856
 23 O     0.00000   -0.03076    0.05794
 24 O    -0.00000    0.00097    1.97026
 25 Ti   -0.00000    0.00090   -2.99093
 26 Ti    0.00000   -0.00004    3.24858
 27 O    -2.34066    0.00040   -1.02086
 28 O     2.34066    0.00040   -1.02086
 29 O    -0.00000    0.00570    0.64852
 30 O    -0.00000    0.00277   -1.94933
 31 Ti   -0.00000    0.01139    2.37294
 32 Ti    0.00000   -0.03509   -0.23505
 33 O    -0.68610    0.00336   -0.06556
 34 O     0.68610    0.00336   -0.06556
 35 O    -0.00000    0.02477   -1.22776
 36 O     0.00000   -0.01614   -0.00172
 37 Ti    0.00000   -0.01483    0.03789
 38 Ti   -0.00000    0.01036    0.01391
 39 O    -0.00771    0.00053   -0.00633
 40 O     0.00771    0.00053   -0.00633
 41 O     0.00000   -0.00875   -0.02253
 42 O     0.00000   -0.00693   -0.00914
 43 Ti   -0.00000    0.03157   -0.06949
 44 Ti   -0.00000    0.15304   -0.56121
 45 O     0.14727    0.08116   -0.12758
 46 O    -0.14727    0.08116   -0.12758
 47 O    -0.00000    0.00377    0.00869
 48 O    -0.00000    0.00087    1.97332
 49 Ti    0.00000   -0.00325   -2.99403
 50 Ti   -0.00000    0.00151    3.24913
 51 O    -2.34064   -0.00014   -1.02074
 52 O     2.34064   -0.00014   -1.02074
 53 O    -0.00000    0.01518    0.67469
 54 O    -0.00000    0.00041   -1.95010
 55 Ti    0.00000   -0.00462    2.37453
 56 Ti    0.00000   -0.05891   -0.31279
 57 O    -0.68922    0.02771   -0.05737
 58 O     0.68922    0.02771   -0.05737
 59 O    -0.00000    0.04104   -1.25166
 60 O    -0.00000    0.02057   -0.00787
 61 Ti    0.00000   -0.00195    0.01519
 62 Ti   -0.00000    0.02331   -0.03545
 63 O     0.01294    0.01689   -0.00310
 64 O    -0.01294    0.01689   -0.00310
 65 O     0.00000   -0.01018    0.01938
 66 O     0.00000   -0.01876   -0.00552
 67 Ti    0.00000   -0.01600   -0.01671
 68 Ti    0.00000   -0.03813   -0.01500
 69 O     0.05747    0.03352   -0.08055
 70 O    -0.05747    0.03352   -0.08055
 71 O    -0.00000    0.02614    0.00010
 72 O     0.00000   -0.02278    0.08825
 73 N    -0.00000    0.10923   -0.16626
 74 O     0.00000   -0.00646    0.55429
 75 N     0.00000   -0.54857    0.33280

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   O O               
                N                 
          OTi   N   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    1.263160   26.040731    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.487857   24.877637    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.640247   23.612610    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.745647   23.770423    ( 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  19:19:49  -2.99   +inf  -621.488238    4      1      
iter:   2  19:21:41  -3.46  -3.12  -621.477816    3      1      
iter:   3  19:23:32  -3.95  -2.93  -621.472930    2      1      
iter:   4  19:25:23  -4.32  -3.68  -621.468727    3      1      
iter:   5  19:27:13  -4.33  -3.91  -621.466675    3      1      
iter:   6  19:29:04  -4.17  -3.92  -621.469997    4      1      
iter:   7  19:30:54  -4.57  -4.04  -621.469016    2      1      
iter:   8  19:32:44  -5.03  -4.19  -621.468330    3      1      
iter:   9  19:34:34  -5.21  -4.42  -621.468389    3      1      
iter:  10  19:36:24  -5.33  -4.55  -621.468372    3      1      
iter:  11  19:38:14  -5.52  -4.63  -621.468170    3      1      
iter:  12  19:40:04  -6.02  -4.63  -621.468350    2      1      
iter:  13  19:41:54  -6.07  -4.83  -621.468261    2      1      
iter:  14  19:43:44  -6.35  -4.88  -621.468475    3      1      
iter:  15  19:45:34  -6.38  -4.87  -621.468362    2      1      
iter:  16  19:47:25  -6.83  -5.13  -621.468292    2      1      
iter:  17  19:49:15  -7.19  -5.29  -621.468297    2      1      
iter:  18  19:51:06  -7.26  -5.31  -621.468315    2      1      
iter:  19  19:52:57  -7.29  -5.40  -621.468312    2      1      
iter:  20  19:54:47  -7.59  -5.57  -621.468361    2      1      

Converged after 20 iterations.

Dipole moment: (-53.257688, -47.303274, -0.636308) |e|*Ang

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

Kinetic:       +677.224823
Potential:     -834.478522
External:        +0.000000
XC:            -496.091803
Entropy (-ST):   -0.512766
Local:          +32.133524
--------------------------
Free energy:   -621.724744
Extrapolated:  -621.468361

Fermi level: -7.34102

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51576    0.18925
  0   298     -7.39708    0.14146
  0   299     -7.20915    0.04690
  0   300     -6.19016    0.00000

  1   297     -7.50429    0.37180
  1   298     -7.46571    0.34522
  1   299     -7.26633    0.14288
  1   300     -5.96236    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97288
  1 Ti   -0.00000    0.00079   -3.00765
  2 Ti    0.00000   -0.00089    3.24999
  3 O    -2.34111   -0.00016   -1.02107
  4 O     2.34111   -0.00016   -1.02107
  5 O     0.00000   -0.00710    0.67055
  6 O    -0.00000    0.00265   -1.95096
  7 Ti    0.00000   -0.00198    2.35735
  8 Ti   -0.00000    0.09752   -0.24734
  9 O    -0.65130    0.00933   -0.08771
 10 O     0.65130    0.00933   -0.08771
 11 O    -0.00000    0.01651   -1.23263
 12 O    -0.00000    0.00551   -0.00544
 13 Ti   -0.00000    0.02356    0.02789
 14 Ti    0.00000   -0.04661    0.01003
 15 O     0.02000    0.00874   -0.01067
 16 O    -0.02000    0.00874   -0.01067
 17 O    -0.00000    0.00493   -0.10610
 18 O    -0.00000    0.01939   -0.00647
 19 Ti    0.00000   -0.00210   -0.04378
 20 Ti   -0.00000    0.14846    0.15798
 21 O     0.02226   -0.01831    0.05737
 22 O    -0.02226   -0.01831    0.05737
 23 O     0.00000   -0.03107    0.05884
 24 O    -0.00000    0.00097    1.97044
 25 Ti   -0.00000    0.00090   -2.99085
 26 Ti    0.00000   -0.00004    3.24867
 27 O    -2.34072    0.00040   -1.02079
 28 O     2.34072    0.00040   -1.02079
 29 O    -0.00000    0.00570    0.64848
 30 O    -0.00000    0.00277   -1.94937
 31 Ti   -0.00000    0.01141    2.37304
 32 Ti    0.00000   -0.03508   -0.23478
 33 O    -0.68610    0.00336   -0.06551
 34 O     0.68610    0.00336   -0.06551
 35 O    -0.00000    0.02478   -1.22764
 36 O     0.00000   -0.01609   -0.00205
 37 Ti    0.00000   -0.01489    0.03867
 38 Ti   -0.00000    0.01023    0.01357
 39 O    -0.00791    0.00064   -0.00643
 40 O     0.00791    0.00064   -0.00643
 41 O     0.00000   -0.00856   -0.02376
 42 O     0.00000   -0.00669   -0.00947
 43 Ti   -0.00000    0.03142   -0.06978
 44 Ti   -0.00000    0.15638   -0.61524
 45 O     0.15029    0.07673   -0.12596
 46 O    -0.15029    0.07673   -0.12596
 47 O    -0.00000    0.00371    0.00957
 48 O    -0.00000    0.00086    1.97348
 49 Ti    0.00000   -0.00325   -2.99395
 50 Ti   -0.00000    0.00151    3.24921
 51 O    -2.34070   -0.00014   -1.02068
 52 O     2.34070   -0.00014   -1.02068
 53 O    -0.00000    0.01518    0.67467
 54 O    -0.00000    0.00040   -1.95014
 55 Ti    0.00000   -0.00461    2.37464
 56 Ti    0.00000   -0.05893   -0.31257
 57 O    -0.68923    0.02772   -0.05731
 58 O     0.68923    0.02772   -0.05731
 59 O    -0.00000    0.04104   -1.25153
 60 O    -0.00000    0.02051   -0.00807
 61 Ti    0.00000   -0.00220    0.01570
 62 Ti   -0.00000    0.02335   -0.03598
 63 O     0.01272    0.01697   -0.00321
 64 O    -0.01272    0.01697   -0.00321
 65 O     0.00000   -0.01014    0.01804
 66 O     0.00000   -0.01874   -0.00583
 67 Ti    0.00000   -0.01676   -0.01634
 68 Ti    0.00000   -0.04019   -0.01222
 69 O     0.06250    0.03873   -0.08583
 70 O    -0.06250    0.03873   -0.08583
 71 O    -0.00000    0.02625    0.00088
 72 O     0.00000   -0.06669    0.22604
 73 N    -0.00000    0.12220   -0.12352
 74 O     0.00000   -0.03238    0.64702
 75 N     0.00000   -0.49855    0.15370

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O     O               
                N                 
          OTi   N   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    1.278763   26.042533    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.493523   24.877849    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.644903   23.612940    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.741066   23.769564    ( 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  -2.99   +inf  -621.471279    4      1      
iter:   2  20:12:15  -3.67  -3.69  -621.467289    3      1      
iter:   3  20:14:08  -4.06  -3.58  -621.470432    3      1      
iter:   4  20:16:01  -4.34  -4.12  -621.469867    2      1      
iter:   5  20:17:54  -4.38  -4.06  -621.470308    3      1      
iter:   6  20:19:47  -4.45  -4.35  -621.470902    3      1      
iter:   7  20:21:40  -4.64  -4.30  -621.470586    3      1      
iter:   8  20:23:34  -5.11  -4.41  -621.470346    3      1      
iter:   9  20:25:27  -5.36  -4.59  -621.470278    3      1      
iter:  10  20:27:21  -5.53  -4.74  -621.470262    2      1      
iter:  11  20:29:14  -5.69  -4.78  -621.470395    3      1      
iter:  12  20:31:07  -5.85  -4.97  -621.470216    3      1      
iter:  13  20:33:01  -6.46  -4.94  -621.470304    2      1      
iter:  14  20:34:54  -6.69  -5.10  -621.470374    2      1      
iter:  15  20:36:47  -6.62  -5.09  -621.470406    2      1      
iter:  16  20:38:40  -7.00  -4.97  -621.470366    2      1      
iter:  17  20:40:33  -7.02  -5.15  -621.470328    2      1      
iter:  18  20:42:26  -7.38  -5.05  -621.470388    2      1      
iter:  19  20:44:19  -7.14  -5.12  -621.470308    2      1      
iter:  20  20:46:12  -7.45  -5.17  -621.470333    2      1      

Converged after 20 iterations.

Dipole moment: (-53.257703, -47.289268, -0.637151) |e|*Ang

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

Kinetic:       +677.343360
Potential:     -834.566509
External:        +0.000000
XC:            -496.123108
Entropy (-ST):   -0.512823
Local:          +32.132335
--------------------------
Free energy:   -621.726744
Extrapolated:  -621.470333

Fermi level: -7.34188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51650    0.18921
  0   298     -7.39810    0.14155
  0   299     -7.21009    0.04692
  0   300     -6.19095    0.00000

  1   297     -7.50524    0.37185
  1   298     -7.46657    0.34522
  1   299     -7.26727    0.14296
  1   300     -5.96315    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00030    1.97236
  1 Ti   -0.00000    0.00079   -3.00814
  2 Ti    0.00000   -0.00088    3.24975
  3 O    -2.34104   -0.00016   -1.02134
  4 O     2.34104   -0.00016   -1.02134
  5 O     0.00000   -0.00710    0.67040
  6 O    -0.00000    0.00266   -1.95082
  7 Ti    0.00000   -0.00202    2.35732
  8 Ti   -0.00000    0.09752   -0.24756
  9 O    -0.65131    0.00932   -0.08772
 10 O     0.65131    0.00932   -0.08772
 11 O    -0.00000    0.01652   -1.23264
 12 O    -0.00000    0.00552   -0.00553
 13 Ti   -0.00000    0.02384    0.02785
 14 Ti    0.00000   -0.04666    0.01020
 15 O     0.01987    0.00855   -0.01066
 16 O    -0.01987    0.00855   -0.01066
 17 O    -0.00000    0.00496   -0.10565
 18 O    -0.00000    0.01938   -0.00609
 19 Ti    0.00000   -0.00147   -0.04374
 20 Ti   -0.00000    0.14549    0.15890
 21 O     0.02307   -0.01951    0.05540
 22 O    -0.02307   -0.01951    0.05540
 23 O     0.00000   -0.03053    0.05768
 24 O    -0.00000    0.00097    1.96991
 25 Ti   -0.00000    0.00090   -2.99133
 26 Ti    0.00000   -0.00004    3.24845
 27 O    -2.34066    0.00040   -1.02106
 28 O     2.34066    0.00040   -1.02106
 29 O    -0.00000    0.00570    0.64836
 30 O    -0.00000    0.00277   -1.94923
 31 Ti   -0.00000    0.01148    2.37299
 32 Ti    0.00000   -0.03506   -0.23506
 33 O    -0.68608    0.00339   -0.06551
 34 O     0.68608    0.00339   -0.06551
 35 O    -0.00000    0.02479   -1.22761
 36 O     0.00000   -0.01600   -0.00203
 37 Ti    0.00000   -0.01545    0.03841
 38 Ti   -0.00000    0.01006    0.01304
 39 O    -0.00797    0.00074   -0.00649
 40 O     0.00797    0.00074   -0.00649
 41 O     0.00000   -0.00837   -0.02294
 42 O     0.00000   -0.00647   -0.00915
 43 Ti   -0.00000    0.02992   -0.07038
 44 Ti   -0.00000    0.16268   -0.59299
 45 O     0.14879    0.07924   -0.12225
 46 O    -0.14879    0.07924   -0.12225
 47 O    -0.00000    0.00352    0.00957
 48 O    -0.00000    0.00087    1.97296
 49 Ti    0.00000   -0.00325   -2.99443
 50 Ti   -0.00000    0.00150    3.24898
 51 O    -2.34064   -0.00014   -1.02094
 52 O     2.34064   -0.00014   -1.02094
 53 O    -0.00000    0.01517    0.67454
 54 O    -0.00000    0.00040   -1.95000
 55 Ti    0.00000   -0.00463    2.37462
 56 Ti    0.00000   -0.05895   -0.31282
 57 O    -0.68921    0.02770   -0.05731
 58 O     0.68921    0.02770   -0.05731
 59 O    -0.00000    0.04102   -1.25152
 60 O    -0.00000    0.02041   -0.00807
 61 Ti    0.00000   -0.00201    0.01500
 62 Ti   -0.00000    0.02359   -0.03669
 63 O     0.01265    0.01707   -0.00325
 64 O    -0.01265    0.01707   -0.00325
 65 O     0.00000   -0.01027    0.01834
 66 O     0.00000   -0.01903   -0.00516
 67 Ti    0.00000   -0.01588   -0.01586
 68 Ti    0.00000   -0.03710   -0.01150
 69 O     0.06269    0.03673   -0.08834
 70 O    -0.06269    0.03673   -0.08834
 71 O    -0.00000    0.02558    0.00004
 72 O     0.00000   -0.12550    0.20692
 73 N    -0.00000    0.12132   -0.02224
 74 O     0.00000   -0.07831    0.64333
 75 N     0.00000   -0.44514    0.03142

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O     O               
                N                 
          OTi   N   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    1.290938   26.043168    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.501385   24.880114    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.647671   23.620768    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.733685   23.769442    ( 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  -2.88   +inf  -621.477864    4      1      
iter:   2  21:14:16  -3.51  -3.41  -621.494660    3      1      
iter:   3  21:16:11  -3.87  -3.26  -621.476459    3      1      
iter:   4  21:18:02  -4.17  -3.68  -621.477037    3      1      
iter:   5  21:19:52  -4.30  -3.96  -621.477486    3      1      
iter:   6  21:21:42  -4.05  -4.10  -621.476685    3      1      
iter:   7  21:23:32  -4.66  -4.17  -621.477139    3      1      
iter:   8  21:25:22  -5.01  -4.25  -621.477121    3      1      
iter:   9  21:27:12  -5.29  -4.34  -621.477083    2      1      
iter:  10  21:29:02  -5.24  -4.42  -621.477704    3      1      
iter:  11  21:30:52  -5.52  -4.40  -621.477108    3      1      
iter:  12  21:32:43  -5.62  -4.64  -621.477147    2      1      
iter:  13  21:34:32  -5.99  -4.71  -621.477113    3      1      
iter:  14  21:36:23  -6.10  -4.77  -621.477197    3      1      
iter:  15  21:38:12  -6.23  -4.94  -621.477162    3      1      
iter:  16  21:40:02  -6.29  -5.06  -621.477150    2      1      
iter:  17  21:41:52  -6.81  -5.20  -621.477164    2      1      
iter:  18  21:43:42  -6.89  -5.29  -621.477141    2      1      
iter:  19  21:45:32  -7.23  -5.38  -621.477187    2      1      
iter:  20  21:47:22  -7.45  -5.41  -621.477134    2      1      

Converged after 20 iterations.

Dipole moment: (-53.258031, -47.278481, -0.633433) |e|*Ang

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

Kinetic:       +677.012096
Potential:     -834.296703
External:        +0.000000
XC:            -496.070795
Entropy (-ST):   -0.513681
Local:          +32.135108
--------------------------
Free energy:   -621.733975
Extrapolated:  -621.477134

Fermi level: -7.33851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51314    0.18922
  0   298     -7.39691    0.14266
  0   299     -7.20783    0.04734
  0   300     -6.18762    0.00000

  1   297     -7.50309    0.37259
  1   298     -7.46414    0.34595
  1   299     -7.26510    0.14412
  1   300     -5.95982    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00030    1.97226
  1 Ti   -0.00000    0.00079   -3.00834
  2 Ti    0.00000   -0.00090    3.24976
  3 O    -2.34108   -0.00016   -1.02126
  4 O     2.34108   -0.00016   -1.02126
  5 O     0.00000   -0.00710    0.67068
  6 O    -0.00000    0.00267   -1.95085
  7 Ti    0.00000   -0.00199    2.35772
  8 Ti   -0.00000    0.09744   -0.24798
  9 O    -0.65145    0.00932   -0.08763
 10 O     0.65145    0.00932   -0.08763
 11 O    -0.00000    0.01652   -1.23259
 12 O    -0.00000    0.00547   -0.00431
 13 Ti   -0.00000    0.02425    0.02565
 14 Ti    0.00000   -0.04651    0.00894
 15 O     0.02021    0.00845   -0.01076
 16 O    -0.02021    0.00845   -0.01076
 17 O    -0.00000    0.00590   -0.10132
 18 O    -0.00000    0.02050   -0.00388
 19 Ti    0.00000   -0.00148   -0.04185
 20 Ti   -0.00000    0.13011    0.15882
 21 O     0.01968   -0.02062    0.05235
 22 O    -0.01968   -0.02062    0.05235
 23 O     0.00000   -0.02753    0.05722
 24 O    -0.00000    0.00097    1.96979
 25 Ti   -0.00000    0.00089   -2.99158
 26 Ti    0.00000   -0.00004    3.24842
 27 O    -2.34069    0.00040   -1.02099
 28 O     2.34069    0.00040   -1.02099
 29 O    -0.00000    0.00570    0.64874
 30 O    -0.00000    0.00277   -1.94926
 31 Ti   -0.00000    0.01132    2.37334
 32 Ti    0.00000   -0.03509   -0.23574
 33 O    -0.68623    0.00341   -0.06543
 34 O     0.68623    0.00341   -0.06543
 35 O    -0.00000    0.02479   -1.22760
 36 O     0.00000   -0.01594   -0.00011
 37 Ti    0.00000   -0.01671    0.03518
 38 Ti   -0.00000    0.00997    0.01251
 39 O    -0.00728    0.00062   -0.00656
 40 O     0.00728    0.00062   -0.00656
 41 O     0.00000   -0.00812   -0.01589
 42 O     0.00000   -0.00640   -0.00670
 43 Ti   -0.00000    0.02690   -0.07003
 44 Ti   -0.00000    0.18286   -0.36893
 45 O     0.13295    0.10091   -0.11379
 46 O    -0.13295    0.10091   -0.11379
 47 O    -0.00000    0.00342    0.01031
 48 O    -0.00000    0.00087    1.97287
 49 Ti    0.00000   -0.00324   -2.99469
 50 Ti   -0.00000    0.00152    3.24899
 51 O    -2.34067   -0.00014   -1.02087
 52 O     2.34067   -0.00014   -1.02087
 53 O    -0.00000    0.01516    0.67483
 54 O    -0.00000    0.00038   -1.95003
 55 Ti    0.00000   -0.00450    2.37493
 56 Ti    0.00000   -0.05883   -0.31329
 57 O    -0.68936    0.02768   -0.05724
 58 O     0.68936    0.02768   -0.05724
 59 O    -0.00000    0.04103   -1.25147
 60 O    -0.00000    0.02039   -0.00682
 61 Ti    0.00000   -0.00132    0.01155
 62 Ti   -0.00000    0.02359   -0.03853
 63 O     0.01333    0.01726   -0.00323
 64 O    -0.01333    0.01726   -0.00323
 65 O     0.00000   -0.01109    0.02376
 66 O     0.00000   -0.02053   -0.00240
 67 Ti    0.00000   -0.01227   -0.01530
 68 Ti    0.00000   -0.02137   -0.01668
 69 O     0.04720    0.01322   -0.08194
 70 O    -0.04720    0.01322   -0.08194
 71 O    -0.00000    0.02228   -0.00188
 72 O     0.00000   -0.11779    0.41916
 73 N    -0.00000    0.14827   -0.06310
 74 O     0.00000   -0.11418    0.35112
 75 N     0.00000   -0.44840   -0.09042

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O     O               
                N                 
          OTi   N   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    1.296333   26.045976    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.511663   24.883801    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.647604   23.632099    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.724714   23.770045    ( 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  22:14:46  -2.75   +inf  -621.499823    4      1      
iter:   2  22:16:38  -3.21  -3.00  -621.550471    3      1      
iter:   3  22:18:31  -3.64  -2.91  -621.485619    4      1      
iter:   4  22:20:25  -3.72  -3.66  -621.476707    3      1      
iter:   5  22:22:18  -3.98  -3.38  -621.490162    4      1      
iter:   6  22:24:11  -4.47  -3.53  -621.485070    3      1      
iter:   7  22:26:04  -4.24  -3.83  -621.482578    3      1      
iter:   8  22:27:58  -4.49  -4.18  -621.482269    2      1      
iter:   9  22:29:51  -4.77  -4.21  -621.482579    2      1      
iter:  10  22:31:43  -5.29  -4.28  -621.482757    3      1      
iter:  11  22:33:36  -5.38  -4.43  -621.482849    3      1      
iter:  12  22:35:29  -5.76  -4.51  -621.482146    2      1      
iter:  13  22:37:22  -5.72  -4.50  -621.482773    3      1      
iter:  14  22:39:16  -5.90  -4.71  -621.482496    2      1      
iter:  15  22:41:08  -6.01  -4.81  -621.482619    2      1      
iter:  16  22:43:01  -6.14  -5.06  -621.482630    2      1      
iter:  17  22:44:54  -6.66  -5.10  -621.482616    2      1      
iter:  18  22:46:46  -7.14  -5.23  -621.482584    2      1      
iter:  19  22:48:39  -7.02  -5.44  -621.482613    2      1      
iter:  20  22:50:33  -7.43  -5.57  -621.482599    2      1      

Converged after 20 iterations.

Dipole moment: (-53.258489, -47.269302, -0.633571) |e|*Ang

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

Kinetic:       +676.171345
Potential:     -833.630685
External:        +0.000000
XC:            -495.904662
Entropy (-ST):   -0.514809
Local:          +32.138807
--------------------------
Free energy:   -621.740004
Extrapolated:  -621.482599

Fermi level: -7.33856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51340    0.18928
  0   298     -7.39987    0.14414
  0   299     -7.20944    0.04792
  0   300     -6.18782    0.00000

  1   297     -7.50473    0.37354
  1   298     -7.46547    0.34692
  1   299     -7.26683    0.14576
  1   300     -5.96002    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97278
  1 Ti   -0.00000    0.00079   -3.00829
  2 Ti    0.00000   -0.00089    3.24982
  3 O    -2.34122   -0.00016   -1.02116
  4 O     2.34122   -0.00016   -1.02116
  5 O     0.00000   -0.00709    0.67129
  6 O    -0.00000    0.00268   -1.95074
  7 Ti    0.00000   -0.00200    2.35773
  8 Ti   -0.00000    0.09738   -0.24892
  9 O    -0.65165    0.00932   -0.08746
 10 O     0.65165    0.00932   -0.08746
 11 O    -0.00000    0.01652   -1.23268
 12 O    -0.00000    0.00539   -0.00264
 13 Ti   -0.00000    0.02418    0.02291
 14 Ti    0.00000   -0.04651    0.00789
 15 O     0.02072    0.00841   -0.01049
 16 O    -0.02072    0.00841   -0.01049
 17 O    -0.00000    0.00718   -0.09341
 18 O    -0.00000    0.02200   -0.00032
 19 Ti    0.00000   -0.00199   -0.04031
 20 Ti   -0.00000    0.10887    0.14928
 21 O     0.01486   -0.02152    0.04876
 22 O    -0.01486   -0.02152    0.04876
 23 O     0.00000   -0.02318    0.05282
 24 O    -0.00000    0.00097    1.97031
 25 Ti   -0.00000    0.00090   -2.99155
 26 Ti    0.00000   -0.00004    3.24849
 27 O    -2.34084    0.00041   -1.02089
 28 O     2.34084    0.00041   -1.02089
 29 O    -0.00000    0.00570    0.64948
 30 O    -0.00000    0.00277   -1.94914
 31 Ti   -0.00000    0.01132    2.37334
 32 Ti    0.00000   -0.03507   -0.23696
 33 O    -0.68642    0.00344   -0.06526
 34 O     0.68642    0.00344   -0.06526
 35 O    -0.00000    0.02480   -1.22767
 36 O     0.00000   -0.01586    0.00250
 37 Ti    0.00000   -0.01807    0.03061
 38 Ti   -0.00000    0.01008    0.01234
 39 O    -0.00637    0.00040   -0.00638
 40 O     0.00637    0.00040   -0.00638
 41 O     0.00000   -0.00814   -0.00713
 42 O     0.00000   -0.00656   -0.00339
 43 Ti   -0.00000    0.02241   -0.07049
 44 Ti   -0.00000    0.20435   -0.06917
 45 O     0.11177    0.12998   -0.10398
 46 O    -0.11177    0.12998   -0.10398
 47 O    -0.00000    0.00328    0.00971
 48 O    -0.00000    0.00086    1.97338
 49 Ti    0.00000   -0.00325   -2.99466
 50 Ti   -0.00000    0.00151    3.24905
 51 O    -2.34082   -0.00014   -1.02077
 52 O     2.34082   -0.00014   -1.02077
 53 O    -0.00000    0.01515    0.67545
 54 O    -0.00000    0.00038   -1.94992
 55 Ti    0.00000   -0.00449    2.37495
 56 Ti    0.00000   -0.05879   -0.31418
 57 O    -0.68955    0.02764   -0.05705
 58 O     0.68955    0.02764   -0.05705
 59 O    -0.00000    0.04105   -1.25154
 60 O    -0.00000    0.02036   -0.00506
 61 Ti    0.00000    0.00007    0.00675
 62 Ti   -0.00000    0.02358   -0.03973
 63 O     0.01421    0.01746   -0.00309
 64 O    -0.01421    0.01746   -0.00309
 65 O     0.00000   -0.01193    0.03116
 66 O     0.00000   -0.02225    0.00145
 67 Ti    0.00000   -0.00627   -0.01471
 68 Ti    0.00000    0.00052   -0.02473
 69 O     0.02550   -0.01858   -0.06975
 70 O    -0.02550   -0.01858   -0.06975
 71 O    -0.00000    0.01768   -0.00708
 72 O     0.00000   -0.05524    0.41248
 73 N     0.00000   -0.08896    0.00839
 74 O     0.00000   -0.13408   -0.07779
 75 N     0.00000   -0.34931   -0.15722

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O     O               
                N                 
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O     Ti                
       Ti   Oi    O               
        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    1.296684   26.050936    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.521541   24.889704    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.644371   23.643864    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.714588   23.772052    ( 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  -2.64   +inf  -621.520539    4      1      
iter:   2  23:13:22  -3.01  -2.86  -621.590649    4      1      
iter:   3  23:15:15  -3.50  -2.80  -621.492519    4      1      
iter:   4  23:17:08  -3.49  -3.40  -621.520523    4      1      
iter:   5  23:19:01  -3.94  -3.06  -621.489263    4      1      
iter:   6  23:20:54  -4.38  -3.52  -621.489005    2      1      
iter:   7  23:22:47  -4.34  -3.54  -621.484209    3      1      
iter:   8  23:24:40  -3.91  -3.80  -621.485512    3      1      
iter:   9  23:26:34  -3.95  -3.78  -621.484354    3      1      
iter:  10  23:28:27  -3.99  -3.89  -621.483169    3      1      
iter:  11  23:30:20  -4.76  -4.02  -621.482244    3      1      
iter:  12  23:32:13  -5.01  -4.17  -621.482436    3      1      
iter:  13  23:34:07  -5.11  -4.25  -621.482453    3      1      
iter:  14  23:36:00  -5.33  -4.43  -621.482269    3      1      
iter:  15  23:37:53  -5.90  -4.61  -621.482309    2      1      
iter:  16  23:39:46  -5.87  -4.69  -621.482417    3      1      
iter:  17  23:41:35  -6.09  -4.90  -621.482289    2      1      
iter:  18  23:43:20  -6.48  -4.89  -621.482427    2      1      
iter:  19  23:45:04  -6.85  -5.01  -621.482269    2      1      
iter:  20  23:46:49  -6.83  -4.90  -621.482363    2      1      
iter:  21  23:48:33  -6.67  -5.13  -621.482464    2      1      
iter:  22  23:50:17  -7.06  -5.17  -621.482468    2      1      
iter:  23  23:52:00  -7.14  -5.20  -621.482457    2      1      
iter:  24  23:53:43  -6.93  -5.33  -621.482408    2      1      
iter:  25  23:55:25  -7.50  -5.61  -621.482399    2      1      

Converged after 25 iterations.

Dipole moment: (-53.258953, -47.262752, -0.634290) |e|*Ang

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

Kinetic:       +675.099483
Potential:     -832.780835
External:        +0.000000
XC:            -495.686483
Entropy (-ST):   -0.516029
Local:          +32.143452
--------------------------
Free energy:   -621.740413
Extrapolated:  -621.482399

Fermi level: -7.33924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51414    0.18929
  0   298     -7.40351    0.14564
  0   299     -7.21174    0.04853
  0   300     -6.18849    0.00000

  1   297     -7.50697    0.37446
  1   298     -7.46745    0.34792
  1   299     -7.26926    0.14749
  1   300     -5.96069    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97306
  1 Ti   -0.00000    0.00078   -3.00843
  2 Ti    0.00000   -0.00088    3.24972
  3 O    -2.34122   -0.00016   -1.02126
  4 O     2.34122   -0.00016   -1.02126
  5 O     0.00000   -0.00708    0.67161
  6 O    -0.00000    0.00267   -1.95075
  7 Ti    0.00000   -0.00199    2.35763
  8 Ti   -0.00000    0.09736   -0.24997
  9 O    -0.65189    0.00931   -0.08752
 10 O     0.65189    0.00931   -0.08752
 11 O    -0.00000    0.01656   -1.23299
 12 O    -0.00000    0.00535   -0.00103
 13 Ti   -0.00000    0.02399    0.01996
 14 Ti    0.00000   -0.04642    0.00668
 15 O     0.02136    0.00851   -0.01038
 16 O    -0.02136    0.00851   -0.01038
 17 O    -0.00000    0.00856   -0.08480
 18 O    -0.00000    0.02355    0.00324
 19 Ti    0.00000   -0.00296   -0.03844
 20 Ti   -0.00000    0.08726    0.13818
 21 O     0.00967   -0.02192    0.04535
 22 O    -0.00967   -0.02192    0.04535
 23 O     0.00000   -0.01845    0.04863
 24 O    -0.00000    0.00097    1.97060
 25 Ti   -0.00000    0.00090   -2.99171
 26 Ti    0.00000   -0.00004    3.24839
 27 O    -2.34084    0.00041   -1.02098
 28 O     2.34084    0.00041   -1.02098
 29 O    -0.00000    0.00570    0.64991
 30 O    -0.00000    0.00277   -1.94914
 31 Ti   -0.00000    0.01137    2.37332
 32 Ti    0.00000   -0.03508   -0.23825
 33 O    -0.68666    0.00349   -0.06528
 34 O     0.68666    0.00349   -0.06528
 35 O    -0.00000    0.02479   -1.22792
 36 O     0.00000   -0.01587    0.00495
 37 Ti    0.00000   -0.01909    0.02561
 38 Ti   -0.00000    0.01027    0.01234
 39 O    -0.00533    0.00015   -0.00641
 40 O     0.00533    0.00015   -0.00641
 41 O     0.00000   -0.00831    0.00120
 42 O     0.00000   -0.00689   -0.00004
 43 Ti   -0.00000    0.01843   -0.06964
 44 Ti   -0.00000    0.21841    0.22239
 45 O     0.08910    0.15815   -0.09263
 46 O    -0.08910    0.15815   -0.09263
 47 O    -0.00000    0.00305    0.00991
 48 O    -0.00000    0.00086    1.97366
 49 Ti    0.00000   -0.00325   -2.99481
 50 Ti   -0.00000    0.00150    3.24894
 51 O    -2.34082   -0.00014   -1.02086
 52 O     2.34082   -0.00014   -1.02086
 53 O    -0.00000    0.01515    0.67576
 54 O    -0.00000    0.00038   -1.94993
 55 Ti    0.00000   -0.00456    2.37492
 56 Ti    0.00000   -0.05876   -0.31522
 57 O    -0.68978    0.02759   -0.05707
 58 O     0.68978    0.02759   -0.05707
 59 O    -0.00000    0.04103   -1.25184
 60 O    -0.00000    0.02040   -0.00349
 61 Ti   -0.00000    0.00132    0.00197
 62 Ti   -0.00000    0.02339   -0.04044
 63 O     0.01522    0.01753   -0.00310
 64 O    -0.01522    0.01753   -0.00310
 65 O     0.00000   -0.01276    0.03858
 66 O     0.00000   -0.02381    0.00495
 67 Ti    0.00000   -0.00024   -0.01367
 68 Ti   -0.00000    0.02204   -0.03295
 69 O     0.00241   -0.05067   -0.05433
 70 O    -0.00241   -0.05067   -0.05433
 71 O    -0.00000    0.01293   -0.01153
 72 O    -0.00000    0.01680    0.36546
 73 N     0.00000   -0.28748   -0.02960
 74 O     0.00000   -0.16122   -0.38714
 75 N     0.00000   -0.26283   -0.04978

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O     O               
                N                 
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O     Ti                
       Ti   Oi    O               
        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    1.301611   26.057311    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.526525   24.892838    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.643181   23.645587    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.709930   23.773156    ( 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  00:07:03  -3.09   +inf  -621.492497    4      1      
iter:   2  00:08:47  -3.45  -3.10  -621.533243    3      1      
iter:   3  00:10:31  -3.88  -2.97  -621.487560    4      1      
iter:   4  00:12:14  -4.17  -3.76  -621.486085    3      1      
iter:   5  00:13:57  -4.35  -3.86  -621.490083    3      1      
iter:   6  00:15:45  -3.75  -3.62  -621.492422    3      1      
iter:   7  00:17:38  -3.48  -3.54  -621.483337    4      1      
iter:   8  00:19:31  -4.22  -4.23  -621.483191    3      1      
iter:   9  00:21:23  -4.34  -4.37  -621.483315    3      1      
iter:  10  00:23:17  -4.61  -4.42  -621.483058    3      1      
iter:  11  00:25:15  -4.64  -4.43  -621.483429    3      1      
iter:  12  00:27:12  -5.26  -4.53  -621.483606    3      1      
iter:  13  00:29:08  -5.27  -4.53  -621.483353    3      1      
iter:  14  00:31:05  -6.26  -4.78  -621.483387    3      1      
iter:  15  00:33:02  -5.76  -4.81  -621.483338    3      1      
iter:  16  00:34:54  -5.82  -4.83  -621.483393    3      1      
iter:  17  00:36:49  -6.30  -4.94  -621.483355    2      1      
iter:  18  00:38:45  -6.26  -5.04  -621.483532    3      1      
iter:  19  00:40:41  -6.18  -4.90  -621.483384    2      1      
iter:  20  00:42:37  -7.11  -5.22  -621.483407    2      1      
iter:  21  00:44:33  -6.95  -5.22  -621.483409    2      1      
iter:  22  00:46:30  -6.20  -5.29  -621.483394    2      1      
iter:  23  00:48:26  -6.93  -5.20  -621.483389    2      1      
iter:  24  00:50:21  -7.46  -5.37  -621.483396    2      1      

Converged after 24 iterations.

Dipole moment: (-53.259002, -47.255485, -0.639544) |e|*Ang

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

Kinetic:       +674.582741
Potential:     -832.383074
External:        +0.000000
XC:            -495.567730
Entropy (-ST):   -0.516172
Local:          +32.142753
--------------------------
Free energy:   -621.741482
Extrapolated:  -621.483396

Fermi level: -7.34409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.51902    0.18930
  0   298     -7.40864    0.14578
  0   299     -7.21679    0.04861
  0   300     -6.19341    0.00000

  1   297     -7.51194    0.37454
  1   298     -7.47242    0.34800
  1   299     -7.27432    0.14770
  1   300     -5.96561    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00028    1.97325
  1 Ti   -0.00000    0.00078   -3.00863
  2 Ti    0.00000   -0.00088    3.24949
  3 O    -2.34122   -0.00016   -1.02102
  4 O     2.34122   -0.00016   -1.02102
  5 O     0.00000   -0.00708    0.67195
  6 O    -0.00000    0.00268   -1.95060
  7 Ti    0.00000   -0.00200    2.35773
  8 Ti   -0.00000    0.09735   -0.24994
  9 O    -0.65188    0.00932   -0.08732
 10 O     0.65188    0.00932   -0.08732
 11 O    -0.00000    0.01656   -1.23283
 12 O    -0.00000    0.00531   -0.00063
 13 Ti   -0.00000    0.02367    0.01953
 14 Ti    0.00000   -0.04639    0.00657
 15 O     0.02147    0.00855   -0.01014
 16 O    -0.02147    0.00855   -0.01014
 17 O    -0.00000    0.00894   -0.08230
 18 O    -0.00000    0.02381    0.00356
 19 Ti    0.00000   -0.00325   -0.03773
 20 Ti   -0.00000    0.08329    0.13207
 21 O     0.00896   -0.02158    0.04424
 22 O    -0.00896   -0.02158    0.04424
 23 O     0.00000   -0.01740    0.04671
 24 O    -0.00000    0.00097    1.97080
 25 Ti   -0.00000    0.00090   -2.99191
 26 Ti    0.00000   -0.00004    3.24816
 27 O    -2.34084    0.00041   -1.02074
 28 O     2.34084    0.00041   -1.02074
 29 O    -0.00000    0.00570    0.65025
 30 O    -0.00000    0.00277   -1.94898
 31 Ti   -0.00000    0.01137    2.37341
 32 Ti    0.00000   -0.03507   -0.23824
 33 O    -0.68665    0.00349   -0.06508
 34 O     0.68665    0.00349   -0.06508
 35 O    -0.00000    0.02479   -1.22778
 36 O     0.00000   -0.01590    0.00540
 37 Ti    0.00000   -0.01886    0.02502
 38 Ti   -0.00000    0.01030    0.01248
 39 O    -0.00515    0.00007   -0.00607
 40 O     0.00515    0.00007   -0.00607
 41 O     0.00000   -0.00846    0.00241
 42 O     0.00000   -0.00709    0.00039
 43 Ti   -0.00000    0.01807   -0.06946
 44 Ti   -0.00000    0.22033    0.25967
 45 O     0.08456    0.16097   -0.08948
 46 O    -0.08456    0.16097   -0.08948
 47 O    -0.00000    0.00278    0.00835
 48 O    -0.00000    0.00085    1.97385
 49 Ti    0.00000   -0.00324   -2.99501
 50 Ti   -0.00000    0.00150    3.24872
 51 O    -2.34082   -0.00014   -1.02063
 52 O     2.34082   -0.00014   -1.02063
 53 O    -0.00000    0.01515    0.67609
 54 O    -0.00000    0.00038   -1.94977
 55 Ti    0.00000   -0.00454    2.37503
 56 Ti    0.00000   -0.05876   -0.31518
 57 O    -0.68977    0.02759   -0.05687
 58 O     0.68977    0.02759   -0.05687
 59 O    -0.00000    0.04104   -1.25168
 60 O    -0.00000    0.02048   -0.00313
 61 Ti   -0.00000    0.00149    0.00157
 62 Ti   -0.00000    0.02334   -0.04044
 63 O     0.01536    0.01757   -0.00284
 64 O    -0.01536    0.01757   -0.00284
 65 O     0.00000   -0.01282    0.03966
 66 O     0.00000   -0.02394    0.00521
 67 Ti    0.00000    0.00061   -0.01341
 68 Ti   -0.00000    0.02416   -0.03371
 69 O    -0.00103   -0.05534   -0.05191
 70 O     0.00103   -0.05534   -0.05191
 71 O    -0.00000    0.01210   -0.01359
 72 O    -0.00000    0.12316    0.12211
 73 N     0.00000   -0.37135    0.13473
 74 O     0.00000   -0.17278   -0.42000
 75 N     0.00000   -0.25465    0.03159

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O     O               
                N                 
          OTi   N   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    1.318679   26.070517    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.533985   24.899815    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.641316   23.642734    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.702548   23.776331    ( 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  01:08:12  -2.55   +inf  -621.498338    5      1      
iter:   2  01:10:10  -3.07  -3.12  -621.533837    3      1      
iter:   3  01:12:05  -3.44  -2.99  -621.497283    4      1      
iter:   4  01:14:01  -3.65  -3.57  -621.498023    3      1      
iter:   5  01:15:57  -3.88  -3.55  -621.493627    4      1      
iter:   6  01:17:51  -4.13  -3.69  -621.496143    3      1      
iter:   7  01:19:46  -3.91  -3.58  -621.488251    4      1      
iter:   8  01:21:44  -4.30  -3.81  -621.489090    3      1      
iter:   9  01:23:41  -3.77  -3.90  -621.489602    3      1      
iter:  10  01:25:39  -3.32  -3.97  -621.489268    4      1      
iter:  11  01:27:35  -4.31  -4.09  -621.488959    3      1      
iter:  12  01:29:31  -4.67  -4.26  -621.489241    3      1      
iter:  13  01:31:27  -4.44  -4.35  -621.489114    3      1      
iter:  14  01:33:23  -4.68  -4.47  -621.489331    3      1      
iter:  15  01:35:20  -5.21  -4.58  -621.488707    2      1      
iter:  16  01:37:16  -5.62  -4.44  -621.488979    3      1      
iter:  17  01:39:13  -5.96  -4.63  -621.489016    3      1      
iter:  18  01:41:09  -5.91  -4.70  -621.489191    3      1      
iter:  19  01:43:05  -6.37  -4.93  -621.489266    2      1      
iter:  20  01:45:01  -6.66  -4.89  -621.489105    3      1      
iter:  21  01:46:57  -6.70  -5.19  -621.489141    2      1      
iter:  22  01:48:52  -6.43  -5.22  -621.489126    2      1      
iter:  23  01:50:47  -7.33  -5.40  -621.489134    2      1      
iter:  24  01:52:42  -6.73  -5.38  -621.489108    2      1      
iter:  25  01:54:37  -6.55  -5.32  -621.489134    2      1      
iter:  26  01:56:32  -5.87  -5.53  -621.489130    2      1      
iter:  27  01:58:25  -6.94  -5.35  -621.489119    2      1      
iter:  28  02:00:19  -6.57  -5.45  -621.489128    2      1      
iter:  29  02:02:14  -6.49  -5.38  -621.489103    2      1      
iter:  30  02:04:07  -7.68  -5.44  -621.489126    2      1      

Converged after 30 iterations.

Dipole moment: (-53.258906, -47.238316, -0.647253) |e|*Ang

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

Kinetic:       +674.121137
Potential:     -832.035467
External:        +0.000000
XC:            -495.457465
Entropy (-ST):   -0.515915
Local:          +32.140627
--------------------------
Free energy:   -621.747083
Extrapolated:  -621.489126

Fermi level: -7.35128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.52608    0.18927
  0   298     -7.41484    0.14528
  0   299     -7.22353    0.04844
  0   300     -6.20048    0.00000

  1   297     -7.51854    0.37419
  1   298     -7.47918    0.34769
  1   299     -7.28101    0.14721
  1   300     -5.97269    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97325
  1 Ti   -0.00000    0.00078   -3.00885
  2 Ti    0.00000   -0.00088    3.24932
  3 O    -2.34114   -0.00016   -1.02095
  4 O     2.34114   -0.00016   -1.02095
  5 O     0.00000   -0.00708    0.67190
  6 O    -0.00000    0.00268   -1.95054
  7 Ti    0.00000   -0.00200    2.35760
  8 Ti   -0.00000    0.09736   -0.24995
  9 O    -0.65185    0.00932   -0.08732
 10 O     0.65185    0.00932   -0.08732
 11 O    -0.00000    0.01654   -1.23272
 12 O    -0.00000    0.00536   -0.00080
 13 Ti   -0.00000    0.02312    0.01991
 14 Ti    0.00000   -0.04634    0.00670
 15 O     0.02151    0.00862   -0.01024
 16 O    -0.02151    0.00862   -0.01024
 17 O    -0.00000    0.00898   -0.08272
 18 O    -0.00000    0.02365    0.00215
 19 Ti    0.00000   -0.00313   -0.03567
 20 Ti   -0.00000    0.08420    0.13051
 21 O     0.01015   -0.02078    0.04386
 22 O    -0.01015   -0.02078    0.04386
 23 O     0.00000   -0.01741    0.04664
 24 O    -0.00000    0.00097    1.97079
 25 Ti   -0.00000    0.00090   -2.99213
 26 Ti    0.00000   -0.00004    3.24799
 27 O    -2.34076    0.00041   -1.02067
 28 O     2.34076    0.00041   -1.02067
 29 O    -0.00000    0.00570    0.65016
 30 O    -0.00000    0.00277   -1.94893
 31 Ti   -0.00000    0.01136    2.37328
 32 Ti    0.00000   -0.03507   -0.23811
 33 O    -0.68661    0.00348   -0.06508
 34 O     0.68661    0.00348   -0.06508
 35 O    -0.00000    0.02479   -1.22768
 36 O     0.00000   -0.01601    0.00481
 37 Ti    0.00000   -0.01802    0.02541
 38 Ti   -0.00000    0.01039    0.01264
 39 O    -0.00519    0.00005   -0.00618
 40 O     0.00519    0.00005   -0.00618
 41 O     0.00000   -0.00864   -0.00018
 42 O     0.00000   -0.00732   -0.00095
 43 Ti   -0.00000    0.01885   -0.06694
 44 Ti   -0.00000    0.21268    0.19224
 45 O     0.08654    0.14945   -0.08698
 46 O    -0.08654    0.14945   -0.08698
 47 O    -0.00000    0.00223    0.00824
 48 O    -0.00000    0.00086    1.97385
 49 Ti    0.00000   -0.00324   -2.99522
 50 Ti   -0.00000    0.00150    3.24855
 51 O    -2.34074   -0.00014   -1.02055
 52 O     2.34074   -0.00014   -1.02055
 53 O    -0.00000    0.01515    0.67602
 54 O    -0.00000    0.00038   -1.94972
 55 Ti    0.00000   -0.00453    2.37490
 56 Ti    0.00000   -0.05877   -0.31518
 57 O    -0.68973    0.02760   -0.05687
 58 O     0.68973    0.02760   -0.05687
 59 O    -0.00000    0.04104   -1.25160
 60 O    -0.00000    0.02059   -0.00347
 61 Ti   -0.00000    0.00134    0.00265
 62 Ti   -0.00000    0.02320   -0.04003
 63 O     0.01523    0.01752   -0.00300
 64 O    -0.01523    0.01752   -0.00300
 65 O     0.00000   -0.01261    0.03719
 66 O     0.00000   -0.02347    0.00357
 67 Ti    0.00000   -0.00033   -0.01228
 68 Ti   -0.00000    0.01949   -0.02960
 69 O     0.00448   -0.04684   -0.05427
 70 O    -0.00448   -0.04684   -0.05427
 71 O    -0.00000    0.01270   -0.01314
 72 O    -0.00000    0.29935   -0.22890
 73 N     0.00000   -0.47034    0.27140
 74 O     0.00000   -0.15605   -0.34525
 75 N     0.00000   -0.25623    0.18197

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O     O               
                N                 
          OTi   N   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    1.338676   26.081836    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.540059   24.906403    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.640426   23.638958    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.695909   23.779601    ( 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  -2.64   +inf  -621.495012    4      1      
iter:   2  02:20:25  -3.27  -3.51  -621.504284    3      1      
iter:   3  02:22:24  -3.62  -3.40  -621.497737    3      1      
iter:   4  02:24:24  -3.86  -3.74  -621.498027    2      1      
iter:   5  02:26:24  -4.01  -3.73  -621.497677    3      1      
iter:   6  02:28:24  -4.06  -3.75  -621.495018    4      1      
iter:   7  02:30:24  -3.99  -3.89  -621.495901    3      1      
iter:   8  02:32:23  -4.17  -3.89  -621.495826    3      1      
iter:   9  02:34:23  -4.65  -3.86  -621.497608    3      1      
iter:  10  02:36:22  -4.63  -3.72  -621.495222    3      1      
iter:  11  02:38:22  -5.05  -3.80  -621.494490    3      1      
iter:  12  02:40:20  -4.22  -3.81  -621.493872    3      1      
iter:  13  02:42:19  -3.92  -3.78  -621.494509    3      1      
iter:  14  02:44:19  -3.86  -3.75  -621.494443    3      1      
iter:  15  02:46:19  -4.15  -3.78  -621.494264    3      1      
iter:  16  02:48:18  -3.99  -4.19  -621.494301    3      1      
iter:  17  02:50:18  -3.88  -4.25  -621.494712    3      1      
iter:  18  02:52:18  -4.38  -4.27  -621.494085    2      1      
iter:  19  02:54:18  -5.22  -4.27  -621.494589    3      1      
iter:  20  02:56:17  -4.96  -4.40  -621.494313    2      1      
iter:  21  02:58:16  -5.72  -4.54  -621.494344    3      1      
iter:  22  03:00:13  -5.50  -4.60  -621.494294    3      1      
iter:  23  03:02:12  -6.07  -4.65  -621.494408    2      1      
iter:  24  03:04:11  -5.97  -4.75  -621.494303    2      1      
iter:  25  03:06:08  -5.82  -4.76  -621.494579    3      1      
iter:  26  03:08:06  -6.21  -4.75  -621.494301    3      1      
iter:  27  03:10:05  -5.92  -5.00  -621.494332    3      1      
iter:  28  03:11:52  -6.76  -5.08  -621.494299    2      1      
iter:  29  03:13:38  -7.08  -5.10  -621.494320    2      1      
iter:  30  03:15:25  -6.97  -5.24  -621.494353    2      1      
iter:  31  03:17:13  -7.13  -5.43  -621.494358    2      1      
iter:  32  03:19:01  -7.27  -5.70  -621.494366    2      1      
iter:  33  03:20:48  -7.76  -5.74  -621.494362    2      1      

Converged after 33 iterations.

Dipole moment: (-53.258744, -47.222629, -0.651057) |e|*Ang

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

Kinetic:       +673.957710
Potential:     -831.921223
External:        +0.000000
XC:            -495.413261
Entropy (-ST):   -0.515512
Local:          +32.140169
--------------------------
Free energy:   -621.752118
Extrapolated:  -621.494362

Fermi level: -7.35483

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.52955    0.18924
  0   298     -7.41718    0.14467
  0   299     -7.22649    0.04822
  0   300     -6.20395    0.00000

  1   297     -7.52140    0.37378
  1   298     -7.48219    0.34727
  1   299     -7.28391    0.14657
  1   300     -5.97615    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97321
  1 Ti   -0.00000    0.00077   -3.00882
  2 Ti    0.00000   -0.00088    3.24918
  3 O    -2.34106   -0.00016   -1.02099
  4 O     2.34106   -0.00016   -1.02099
  5 O     0.00000   -0.00708    0.67170
  6 O    -0.00000    0.00267   -1.95052
  7 Ti    0.00000   -0.00202    2.35753
  8 Ti   -0.00000    0.09738   -0.24983
  9 O    -0.65179    0.00932   -0.08739
 10 O     0.65179    0.00932   -0.08739
 11 O    -0.00000    0.01654   -1.23279
 12 O    -0.00000    0.00539   -0.00133
 13 Ti   -0.00000    0.02257    0.02075
 14 Ti    0.00000   -0.04636    0.00732
 15 O     0.02140    0.00867   -0.01034
 16 O    -0.02140    0.00867   -0.01034
 17 O    -0.00000    0.00900   -0.08366
 18 O    -0.00000    0.02335    0.00074
 19 Ti    0.00000   -0.00251   -0.03500
 20 Ti   -0.00000    0.08617    0.12938
 21 O     0.01210   -0.02030    0.04325
 22 O    -0.01210   -0.02030    0.04325
 23 O     0.00000   -0.01805    0.04612
 24 O    -0.00000    0.00097    1.97074
 25 Ti   -0.00000    0.00090   -2.99208
 26 Ti    0.00000   -0.00004    3.24785
 27 O    -2.34068    0.00041   -1.02071
 28 O     2.34068    0.00041   -1.02071
 29 O    -0.00000    0.00569    0.64990
 30 O    -0.00000    0.00277   -1.94891
 31 Ti   -0.00000    0.01137    2.37321
 32 Ti    0.00000   -0.03506   -0.23784
 33 O    -0.68654    0.00346   -0.06515
 34 O     0.68654    0.00346   -0.06515
 35 O    -0.00000    0.02479   -1.22772
 36 O     0.00000   -0.01612    0.00388
 37 Ti    0.00000   -0.01716    0.02656
 38 Ti   -0.00000    0.01045    0.01304
 39 O    -0.00538    0.00006   -0.00618
 40 O     0.00538    0.00006   -0.00618
 41 O     0.00000   -0.00877   -0.00323
 42 O     0.00000   -0.00746   -0.00234
 43 Ti   -0.00000    0.01942   -0.06592
 44 Ti   -0.00000    0.20615    0.10133
 45 O     0.09063    0.13652   -0.08586
 46 O    -0.09063    0.13652   -0.08586
 47 O    -0.00000    0.00185    0.00763
 48 O    -0.00000    0.00086    1.97380
 49 Ti    0.00000   -0.00324   -2.99517
 50 Ti   -0.00000    0.00150    3.24841
 51 O    -2.34066   -0.00014   -1.02059
 52 O     2.34066   -0.00014   -1.02059
 53 O    -0.00000    0.01515    0.67581
 54 O    -0.00000    0.00038   -1.94970
 55 Ti    0.00000   -0.00453    2.37483
 56 Ti    0.00000   -0.05880   -0.31504
 57 O    -0.68967    0.02762   -0.05694
 58 O     0.68967    0.02762   -0.05694
 59 O    -0.00000    0.04103   -1.25168
 60 O    -0.00000    0.02072   -0.00408
 61 Ti   -0.00000    0.00114    0.00434
 62 Ti   -0.00000    0.02316   -0.03925
 63 O     0.01498    0.01747   -0.00302
 64 O    -0.01498    0.01747   -0.00302
 65 O     0.00000   -0.01235    0.03402
 66 O     0.00000   -0.02297    0.00188
 67 Ti    0.00000   -0.00167   -0.01219
 68 Ti   -0.00000    0.01373   -0.02540
 69 O     0.01195   -0.03617   -0.05806
 70 O    -0.01195   -0.03617   -0.05806
 71 O    -0.00000    0.01379   -0.01237
 72 O    -0.00000    0.25977   -0.40354
 73 N     0.00000   -0.45253    0.27136
 74 O     0.00000   -0.12787   -0.24655
 75 N     0.00000   -0.25228    0.33571

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O                     
                N O               
          OTi   N   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    1.358894   26.092662    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.544490   24.913382    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.639409   23.633515    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.690470   23.784227    ( 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  03:25:10  -2.68   +inf  -621.503847    4      1      
iter:   2  03:27:08  -3.32  -3.53  -621.496760    3      1      
iter:   3  03:29:06  -3.65  -3.33  -621.503102    2      1      
iter:   4  03:31:04  -3.93  -3.71  -621.501720    3      1      
iter:   5  03:32:59  -4.11  -3.82  -621.500758    3      1      
iter:   6  03:34:56  -3.64  -3.92  -621.499397    4      1      
iter:   7  03:36:52  -4.09  -4.20  -621.499257    3      1      
iter:   8  03:38:47  -4.57  -4.24  -621.499275    3      1      
iter:   9  03:40:43  -3.86  -4.26  -621.499396    3      1      
iter:  10  03:42:40  -4.58  -4.09  -621.498720    3      1      
iter:  11  03:44:35  -4.75  -4.38  -621.499618    3      1      
iter:  12  03:46:33  -5.50  -4.35  -621.499192    3      1      
iter:  13  03:48:30  -4.64  -4.49  -621.499169    3      1      
iter:  14  03:50:27  -5.31  -4.76  -621.499173    1      1      
iter:  15  03:52:23  -5.60  -4.81  -621.499210    3      1      
iter:  16  03:54:29  -5.89  -4.85  -621.499179    3      1      
iter:  17  03:56:26  -5.11  -4.98  -621.499283    3      1      
iter:  18  03:58:22  -5.87  -4.89  -621.499176    2      1      
iter:  19  04:00:17  -5.41  -5.02  -621.499196    2      1      
iter:  20  04:02:13  -6.52  -4.90  -621.499169    2      1      
iter:  21  04:04:09  -5.60  -5.04  -621.499137    3      1      
iter:  22  04:06:04  -6.30  -5.23  -621.499143    2      1      
iter:  23  04:07:59  -6.32  -5.32  -621.499177    2      1      
iter:  24  04:09:56  -6.20  -5.48  -621.499138    2      1      
iter:  25  04:11:52  -6.85  -5.36  -621.499190    2      1      
iter:  26  04:13:47  -6.88  -5.43  -621.499167    2      1      
iter:  27  04:15:44  -6.90  -5.44  -621.499149    2      1      
iter:  28  04:17:39  -7.76  -5.37  -621.499163    2      1      

Converged after 28 iterations.

Dipole moment: (-53.258524, -47.208882, -0.653928) |e|*Ang

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

Kinetic:       +674.106660
Potential:     -832.055129
External:        +0.000000
XC:            -495.433471
Entropy (-ST):   -0.514938
Local:          +32.140247
--------------------------
Free energy:   -621.756632
Extrapolated:  -621.499163

Fermi level: -7.35755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.53217    0.18922
  0   298     -7.41827    0.14384
  0   299     -7.22838    0.04790
  0   300     -6.20659    0.00000

  1   297     -7.52318    0.37322
  1   298     -7.48418    0.34671
  1   299     -7.28574    0.14569
  1   300     -5.97879    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97311
  1 Ti   -0.00000    0.00077   -3.00856
  2 Ti    0.00000   -0.00088    3.24917
  3 O    -2.34099   -0.00016   -1.02097
  4 O     2.34099   -0.00016   -1.02097
  5 O     0.00000   -0.00708    0.67147
  6 O    -0.00000    0.00267   -1.95060
  7 Ti    0.00000   -0.00202    2.35739
  8 Ti   -0.00000    0.09742   -0.24951
  9 O    -0.65172    0.00933   -0.08748
 10 O     0.65172    0.00933   -0.08748
 11 O    -0.00000    0.01653   -1.23283
 12 O    -0.00000    0.00545   -0.00198
 13 Ti   -0.00000    0.02187    0.02210
 14 Ti    0.00000   -0.04639    0.00811
 15 O     0.02125    0.00872   -0.01050
 16 O    -0.02125    0.00872   -0.01050
 17 O    -0.00000    0.00882   -0.08534
 18 O    -0.00000    0.02284   -0.00127
 19 Ti    0.00000   -0.00193   -0.03541
 20 Ti   -0.00000    0.09162    0.12929
 21 O     0.01452   -0.01974    0.04267
 22 O    -0.01452   -0.01974    0.04267
 23 O     0.00000   -0.01914    0.04635
 24 O    -0.00000    0.00097    1.97064
 25 Ti   -0.00000    0.00091   -2.99180
 26 Ti    0.00000   -0.00004    3.24785
 27 O    -2.34061    0.00041   -1.02069
 28 O     2.34061    0.00041   -1.02069
 29 O    -0.00000    0.00569    0.64959
 30 O    -0.00000    0.00277   -1.94899
 31 Ti   -0.00000    0.01139    2.37307
 32 Ti    0.00000   -0.03506   -0.23733
 33 O    -0.68647    0.00344   -0.06524
 34 O     0.68647    0.00344   -0.06524
 35 O    -0.00000    0.02479   -1.22776
 36 O     0.00000   -0.01625    0.00268
 37 Ti    0.00000   -0.01588    0.02850
 38 Ti   -0.00000    0.01051    0.01353
 39 O    -0.00571    0.00009   -0.00631
 40 O     0.00571    0.00009   -0.00631
 41 O     0.00000   -0.00894   -0.00763
 42 O     0.00000   -0.00758   -0.00429
 43 Ti   -0.00000    0.02102   -0.06543
 44 Ti   -0.00000    0.19596   -0.03514
 45 O     0.09733    0.11898   -0.08611
 46 O    -0.09733    0.11898   -0.08611
 47 O    -0.00000    0.00173    0.00698
 48 O    -0.00000    0.00087    1.97370
 49 Ti    0.00000   -0.00324   -2.99489
 50 Ti   -0.00000    0.00150    3.24840
 51 O    -2.34059   -0.00014   -1.02057
 52 O     2.34059   -0.00014   -1.02057
 53 O    -0.00000    0.01516    0.67556
 54 O    -0.00000    0.00039   -1.94979
 55 Ti    0.00000   -0.00454    2.37470
 56 Ti    0.00000   -0.05883   -0.31470
 57 O    -0.68961    0.02764   -0.05703
 58 O     0.68961    0.02764   -0.05703
 59 O    -0.00000    0.04104   -1.25176
 60 O    -0.00000    0.02085   -0.00484
 61 Ti   -0.00000    0.00072    0.00690
 62 Ti   -0.00000    0.02310   -0.03820
 63 O     0.01455    0.01740   -0.00321
 64 O    -0.01455    0.01740   -0.00321
 65 O     0.00000   -0.01184    0.02994
 66 O     0.00000   -0.02219   -0.00041
 67 Ti    0.00000   -0.00423   -0.01285
 68 Ti   -0.00000    0.00431   -0.02023
 69 O     0.02251   -0.02093   -0.06387
 70 O    -0.02251   -0.02093   -0.06387
 71 O    -0.00000    0.01521   -0.01099
 72 O    -0.00000    0.31000   -0.47757
 73 N     0.00000   -0.39745    0.25216
 74 O     0.00000   -0.08236   -0.09114
 75 N     0.00000   -0.27009    0.47090

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O                     
                N O               
          OTi   N   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    1.380012   26.103075    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.548740   24.921472    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.638115   23.629037    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.684391   23.790789    ( 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  04:26:32  -2.64   +inf  -621.516969    4      1      
iter:   2  04:28:28  -3.26  -3.25  -621.507145    3      1      
iter:   3  04:30:25  -3.60  -3.03  -621.509143    2      1      
iter:   4  04:32:22  -3.92  -3.68  -621.506314    3      1      
iter:   5  04:34:20  -4.11  -3.92  -621.506688    3      1      
iter:   6  04:36:17  -3.91  -3.89  -621.503005    4      1      
iter:   7  04:38:14  -3.91  -3.93  -621.505284    2      1      
iter:   8  04:40:11  -3.94  -4.19  -621.504933    3      1      
iter:   9  04:42:08  -4.46  -4.30  -621.504624    3      1      
iter:  10  04:44:05  -4.70  -4.35  -621.504738    2      1      
iter:  11  04:46:00  -4.59  -4.37  -621.504828    2      1      
iter:  12  04:47:56  -5.38  -4.34  -621.504638    3      1      
iter:  13  04:49:51  -4.50  -4.47  -621.504698    3      1      
iter:  14  04:51:49  -5.29  -4.48  -621.504675    3      1      
iter:  15  04:53:45  -5.30  -4.56  -621.504737    3      1      
iter:  16  04:55:42  -4.99  -4.74  -621.504790    3      1      
iter:  17  04:57:39  -5.89  -4.85  -621.504736    2      1      
iter:  18  04:59:34  -5.68  -5.06  -621.504696    2      1      
iter:  19  05:01:31  -5.67  -5.15  -621.504733    2      1      
iter:  20  05:03:27  -6.29  -5.17  -621.504710    2      1      
iter:  21  05:05:22  -6.45  -5.23  -621.504715    2      1      
iter:  22  05:07:19  -6.01  -5.23  -621.504770    2      1      
iter:  23  05:09:16  -6.08  -5.04  -621.504765    2      1      
iter:  24  05:11:12  -6.54  -4.98  -621.504765    2      1      
iter:  25  05:13:08  -6.89  -5.00  -621.504766    2      1      
iter:  26  05:15:01  -6.79  -4.99  -621.504704    2      1      
iter:  27  05:16:49  -7.00  -5.24  -621.504679    2      1      
iter:  28  05:18:38  -6.25  -5.21  -621.504700    2      1      
iter:  29  05:20:26  -6.93  -5.19  -621.504663    2      1      
iter:  30  05:22:13  -6.92  -5.09  -621.504625    2      1      
iter:  31  05:24:00  -6.33  -5.03  -621.504665    2      1      
iter:  32  05:25:47  -7.14  -5.13  -621.504720    1      1      
iter:  33  05:27:33  -6.80  -5.35  -621.504710    2      1      
iter:  34  05:29:20  -7.49  -5.42  -621.504736    2      1      

Converged after 34 iterations.

Dipole moment: (-53.258327, -47.195934, -0.655672) |e|*Ang

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

Kinetic:       +674.411073
Potential:     -832.304237
External:        +0.000000
XC:            -495.495415
Entropy (-ST):   -0.514353
Local:          +32.141019
--------------------------
Free energy:   -621.761913
Extrapolated:  -621.504736

Fermi level: -7.35897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.53368    0.18924
  0   298     -7.41818    0.14308
  0   299     -7.22906    0.04763
  0   300     -6.20810    0.00000

  1   297     -7.52374    0.37270
  1   298     -7.48490    0.34618
  1   299     -7.28635    0.14490
  1   300     -5.98030    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97353
  1 Ti   -0.00000    0.00076   -3.00839
  2 Ti    0.00000   -0.00089    3.24929
  3 O    -2.34100   -0.00016   -1.02087
  4 O     2.34100   -0.00016   -1.02087
  5 O     0.00000   -0.00709    0.67139
  6 O    -0.00000    0.00267   -1.95063
  7 Ti    0.00000   -0.00207    2.35754
  8 Ti   -0.00000    0.09742   -0.24901
  9 O    -0.65167    0.00933   -0.08744
 10 O     0.65167    0.00933   -0.08744
 11 O    -0.00000    0.01652   -1.23276
 12 O    -0.00000    0.00546   -0.00238
 13 Ti   -0.00000    0.02131    0.02323
 14 Ti    0.00000   -0.04636    0.00890
 15 O     0.02114    0.00881   -0.01055
 16 O    -0.02114    0.00881   -0.01055
 17 O    -0.00000    0.00880   -0.08637
 18 O    -0.00000    0.02241   -0.00295
 19 Ti    0.00000   -0.00098   -0.03445
 20 Ti   -0.00000    0.09510    0.13089
 21 O     0.01662   -0.01890    0.04254
 22 O    -0.01662   -0.01890    0.04254
 23 O     0.00000   -0.01999    0.04702
 24 O    -0.00000    0.00096    1.97108
 25 Ti   -0.00000    0.00091   -2.99163
 26 Ti    0.00000   -0.00003    3.24797
 27 O    -2.34062    0.00041   -1.02059
 28 O     2.34062    0.00041   -1.02059
 29 O    -0.00000    0.00569    0.64945
 30 O    -0.00000    0.00277   -1.94903
 31 Ti   -0.00000    0.01141    2.37320
 32 Ti    0.00000   -0.03504   -0.23666
 33 O    -0.68641    0.00342   -0.06522
 34 O     0.68641    0.00342   -0.06522
 35 O    -0.00000    0.02479   -1.22768
 36 O     0.00000   -0.01636    0.00174
 37 Ti    0.00000   -0.01484    0.03006
 38 Ti   -0.00000    0.01048    0.01402
 39 O    -0.00595    0.00005   -0.00628
 40 O     0.00595    0.00005   -0.00628
 41 O     0.00000   -0.00913   -0.01118
 42 O     0.00000   -0.00780   -0.00590
 43 Ti   -0.00000    0.02197   -0.06360
 44 Ti   -0.00000    0.18575   -0.14935
 45 O     0.10223    0.10289   -0.08479
 46 O    -0.10223    0.10289   -0.08479
 47 O    -0.00000    0.00145    0.00712
 48 O    -0.00000    0.00086    1.97412
 49 Ti    0.00000   -0.00324   -2.99470
 50 Ti   -0.00000    0.00150    3.24853
 51 O    -2.34060   -0.00014   -1.02047
 52 O     2.34060   -0.00014   -1.02047
 53 O    -0.00000    0.01516    0.67547
 54 O    -0.00000    0.00039   -1.94982
 55 Ti    0.00000   -0.00451    2.37484
 56 Ti    0.00000   -0.05886   -0.31419
 57 O    -0.68955    0.02766   -0.05700
 58 O     0.68955    0.02766   -0.05700
 59 O    -0.00000    0.04104   -1.25168
 60 O    -0.00000    0.02104   -0.00540
 61 Ti    0.00000    0.00035    0.00902
 62 Ti   -0.00000    0.02307   -0.03738
 63 O     0.01420    0.01736   -0.00330
 64 O    -0.01420    0.01736   -0.00330
 65 O     0.00000   -0.01145    0.02620
 66 O     0.00000   -0.02147   -0.00253
 67 Ti    0.00000   -0.00638   -0.01249
 68 Ti    0.00000   -0.00293   -0.01525
 69 O     0.03142   -0.00796   -0.06805
 70 O    -0.03142   -0.00796   -0.06805
 71 O    -0.00000    0.01653   -0.00896
 72 O    -0.00000    0.21255   -0.48139
 73 N     0.00000   -0.36468    0.22778
 74 O     0.00000   -0.04722    0.05457
 75 N     0.00000   -0.24574    0.44778

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O                     
                N O               
          OTi   N   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    1.401693   26.113373    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.551845   24.929980    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.637363   23.624359    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.679496   23.798237    ( 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  05:33:43  -2.62   +inf  -621.520570    3      1      
iter:   2  05:35:40  -3.26  -3.24  -621.511242    3      1      
iter:   3  05:37:37  -3.61  -3.04  -621.513968    3      1      
iter:   4  05:39:33  -3.93  -3.66  -621.510599    3      1      
iter:   5  05:41:28  -4.14  -3.93  -621.510437    3      1      
iter:   6  05:43:22  -4.35  -3.96  -621.510469    2      1      
iter:   7  05:45:16  -3.55  -3.96  -621.510471    4      1      
iter:   8  05:47:09  -4.18  -4.08  -621.509606    3      1      
iter:   9  05:49:05  -4.21  -4.21  -621.509973    3      1      
iter:  10  05:50:59  -4.88  -4.14  -621.510140    3      1      
iter:  11  05:52:56  -4.59  -4.10  -621.509223    3      1      
iter:  12  05:54:52  -5.01  -4.47  -621.509234    2      1      
iter:  13  05:56:46  -5.36  -4.58  -621.509145    2      1      
iter:  14  05:58:42  -4.64  -4.69  -621.509372    3      1      
iter:  15  06:00:37  -5.51  -4.80  -621.509228    3      1      
iter:  16  06:02:31  -5.83  -4.87  -621.509321    2      1      
iter:  17  06:04:26  -6.42  -4.89  -621.509271    3      1      
iter:  18  06:06:20  -6.66  -4.96  -621.509254    2      1      
iter:  19  06:08:14  -6.19  -5.06  -621.509306    2      1      
iter:  20  06:10:09  -5.82  -5.10  -621.509225    3      1      
iter:  21  06:12:04  -6.52  -5.12  -621.509240    2      1      
iter:  22  06:13:58  -6.14  -5.40  -621.509275    2      1      
iter:  23  06:15:53  -7.37  -5.52  -621.509254    2      1      
iter:  24  06:17:47  -7.37  -5.70  -621.509287    2      1      
iter:  25  06:19:42  -7.76  -5.62  -621.509266    2      1      

Converged after 25 iterations.

Dipole moment: (-53.258122, -47.184567, -0.656290) |e|*Ang

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

Kinetic:       +674.796294
Potential:     -832.615364
External:        +0.000000
XC:            -495.574623
Entropy (-ST):   -0.513871
Local:          +32.141363
--------------------------
Free energy:   -621.766202
Extrapolated:  -621.509266

Fermi level: -7.35970

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.53426    0.18920
  0   298     -7.41750    0.14236
  0   299     -7.22908    0.04736
  0   300     -6.20868    0.00000

  1   297     -7.52364    0.37221
  1   298     -7.48498    0.34569
  1   299     -7.28632    0.14416
  1   300     -5.98088    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00030    1.97310
  1 Ti   -0.00000    0.00077   -3.00839
  2 Ti    0.00000   -0.00088    3.24913
  3 O    -2.34094   -0.00016   -1.02101
  4 O     2.34094   -0.00016   -1.02101
  5 O     0.00000   -0.00708    0.67121
  6 O    -0.00000    0.00267   -1.95064
  7 Ti    0.00000   -0.00201    2.35742
  8 Ti   -0.00000    0.09747   -0.24889
  9 O    -0.65160    0.00934   -0.08755
 10 O     0.65160    0.00934   -0.08755
 11 O    -0.00000    0.01651   -1.23280
 12 O    -0.00000    0.00549   -0.00289
 13 Ti   -0.00000    0.02041    0.02408
 14 Ti    0.00000   -0.04644    0.00930
 15 O     0.02103    0.00884   -0.01068
 16 O    -0.02103    0.00884   -0.01068
 17 O    -0.00000    0.00887   -0.08667
 18 O    -0.00000    0.02199   -0.00480
 19 Ti    0.00000   -0.00064   -0.03455
 20 Ti   -0.00000    0.09897    0.13087
 21 O     0.01854   -0.01812    0.04234
 22 O    -0.01854   -0.01812    0.04234
 23 O     0.00000   -0.02101    0.04686
 24 O    -0.00000    0.00096    1.97064
 25 Ti   -0.00000    0.00092   -2.99160
 26 Ti    0.00000   -0.00004    3.24781
 27 O    -2.34056    0.00040   -1.02072
 28 O     2.34056    0.00040   -1.02072
 29 O    -0.00000    0.00569    0.64919
 30 O    -0.00000    0.00276   -1.94903
 31 Ti   -0.00000    0.01139    2.37308
 32 Ti    0.00000   -0.03505   -0.23634
 33 O    -0.68633    0.00339   -0.06533
 34 O     0.68633    0.00339   -0.06533
 35 O    -0.00000    0.02478   -1.22772
 36 O     0.00000   -0.01648    0.00071
 37 Ti    0.00000   -0.01342    0.03157
 38 Ti   -0.00000    0.01074    0.01443
 39 O    -0.00619    0.00009   -0.00632
 40 O     0.00619    0.00009   -0.00632
 41 O     0.00000   -0.00927   -0.01460
 42 O     0.00000   -0.00787   -0.00740
 43 Ti   -0.00000    0.02371   -0.06254
 44 Ti   -0.00000    0.17667   -0.27136
 45 O     0.10695    0.08768   -0.08381
 46 O    -0.10695    0.08768   -0.08381
 47 O    -0.00000    0.00152    0.00700
 48 O    -0.00000    0.00087    1.97369
 49 Ti    0.00000   -0.00325   -2.99468
 50 Ti   -0.00000    0.00150    3.24836
 51 O    -2.34055   -0.00014   -1.02061
 52 O     2.34055   -0.00014   -1.02061
 53 O    -0.00000    0.01517    0.67527
 54 O    -0.00000    0.00039   -1.94982
 55 Ti    0.00000   -0.00456    2.37473
 56 Ti    0.00000   -0.05889   -0.31403
 57 O    -0.68948    0.02767   -0.05711
 58 O     0.68948    0.02767   -0.05711
 59 O    -0.00000    0.04105   -1.25175
 60 O    -0.00000    0.02119   -0.00603
 61 Ti    0.00000    0.00002    0.01132
 62 Ti   -0.00000    0.02288   -0.03645
 63 O     0.01390    0.01731   -0.00332
 64 O    -0.01390    0.01731   -0.00332
 65 O     0.00000   -0.01117    0.02266
 66 O     0.00000   -0.02089   -0.00437
 67 Ti    0.00000   -0.00879   -0.01274
 68 Ti    0.00000   -0.01102   -0.01048
 69 O     0.04008    0.00450   -0.07247
 70 O    -0.04008    0.00450   -0.07247
 71 O    -0.00000    0.01767   -0.00792
 72 O    -0.00000    0.16568   -0.44442
 73 N     0.00000   -0.28133    0.14731
 74 O     0.00000   -0.02356    0.21553
 75 N     0.00000   -0.24293    0.40760

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O                     
                N O               
          OTi   N   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     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    1.423467   26.124287    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.555089   24.939498    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.635746   23.621040    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.674422   23.807088    ( 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  06:37:23  -2.57   +inf  -621.525618    3      1      
iter:   2  06:39:19  -3.21  -3.24  -621.515493    2      1      
iter:   3  06:41:16  -3.56  -3.03  -621.517361    2      1      
iter:   4  06:43:11  -3.86  -3.72  -621.514866    3      1      
iter:   5  06:45:07  -3.93  -3.92  -621.515663    3      1      
iter:   6  06:47:04  -3.74  -3.86  -621.512090    4      1      
iter:   7  06:49:00  -4.19  -4.00  -621.513824    3      1      
iter:   8  06:50:57  -4.30  -4.22  -621.513659    3      1      
iter:   9  06:52:51  -4.86  -4.28  -621.512957    3      1      
iter:  10  06:54:45  -5.06  -4.33  -621.513600    2      1      
iter:  11  06:56:40  -5.27  -4.41  -621.513029    3      1      
iter:  12  06:58:36  -5.12  -4.37  -621.513290    3      1      
iter:  13  07:00:33  -5.43  -4.77  -621.513316    2      1      
iter:  14  07:02:29  -5.61  -4.83  -621.513422    3      1      
iter:  15  07:04:24  -6.32  -4.98  -621.513315    2      1      
iter:  16  07:06:19  -5.81  -5.01  -621.513354    2      1      
iter:  17  07:08:13  -6.62  -5.05  -621.513371    2      1      
iter:  18  07:10:06  -6.40  -5.22  -621.513421    2      1      
iter:  19  07:12:01  -6.23  -5.15  -621.513397    2      1      
iter:  20  07:13:55  -7.05  -5.26  -621.513426    2      1      
iter:  21  07:15:48  -6.45  -5.25  -621.513272    2      1      
iter:  22  07:17:43  -6.76  -5.16  -621.513380    2      1      
iter:  23  07:19:38  -7.31  -5.48  -621.513361    2      1      
iter:  24  07:21:31  -7.95  -5.50  -621.513361    2      1      

Converged after 24 iterations.

Dipole moment: (-53.257987, -47.173474, -0.657713) |e|*Ang

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

Kinetic:       +675.147771
Potential:     -832.898429
External:        +0.000000
XC:            -495.646971
Entropy (-ST):   -0.513514
Local:          +32.141026
--------------------------
Free energy:   -621.770118
Extrapolated:  -621.513361

Fermi level: -7.36106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.53553    0.18918
  0   298     -7.41775    0.14179
  0   299     -7.22992    0.04717
  0   300     -6.20999    0.00000

  1   297     -7.52432    0.37179
  1   298     -7.48585    0.34531
  1   299     -7.28711    0.14361
  1   300     -5.98220    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00030    1.97285
  1 Ti   -0.00000    0.00077   -3.00839
  2 Ti    0.00000   -0.00088    3.24914
  3 O    -2.34095   -0.00016   -1.02106
  4 O     2.34095   -0.00016   -1.02106
  5 O     0.00000   -0.00708    0.67109
  6 O    -0.00000    0.00266   -1.95069
  7 Ti    0.00000   -0.00196    2.35731
  8 Ti   -0.00000    0.09749   -0.24875
  9 O    -0.65155    0.00934   -0.08757
 10 O     0.65155    0.00934   -0.08757
 11 O    -0.00000    0.01649   -1.23279
 12 O    -0.00000    0.00554   -0.00316
 13 Ti   -0.00000    0.01947    0.02458
 14 Ti    0.00000   -0.04649    0.00956
 15 O     0.02101    0.00894   -0.01079
 16 O    -0.02101    0.00894   -0.01079
 17 O    -0.00000    0.00905   -0.08616
 18 O    -0.00000    0.02174   -0.00599
 19 Ti   -0.00000    0.00027   -0.03377
 20 Ti   -0.00000    0.10050    0.12963
 21 O     0.01965   -0.01692    0.04250
 22 O    -0.01965   -0.01692    0.04250
 23 O     0.00000   -0.02156    0.04663
 24 O    -0.00000    0.00097    1.97037
 25 Ti   -0.00000    0.00092   -2.99160
 26 Ti    0.00000   -0.00005    3.24781
 27 O    -2.34057    0.00040   -1.02077
 28 O     2.34057    0.00040   -1.02077
 29 O    -0.00000    0.00568    0.64900
 30 O    -0.00000    0.00277   -1.94909
 31 Ti   -0.00000    0.01136    2.37297
 32 Ti    0.00000   -0.03506   -0.23604
 33 O    -0.68627    0.00337   -0.06535
 34 O     0.68627    0.00337   -0.06535
 35 O    -0.00000    0.02478   -1.22773
 36 O     0.00000   -0.01666   -0.00001
 37 Ti    0.00000   -0.01216    0.03241
 38 Ti   -0.00000    0.01089    0.01469
 39 O    -0.00631    0.00004   -0.00640
 40 O     0.00631    0.00004   -0.00640
 41 O     0.00000   -0.00950   -0.01715
 42 O     0.00000   -0.00805   -0.00855
 43 Ti   -0.00000    0.02442   -0.06097
 44 Ti   -0.00000    0.16784   -0.36340
 45 O     0.10910    0.07464   -0.08161
 46 O    -0.10910    0.07464   -0.08161
 47 O    -0.00000    0.00141    0.00676
 48 O    -0.00000    0.00087    1.97343
 49 Ti    0.00000   -0.00325   -2.99468
 50 Ti   -0.00000    0.00151    3.24835
 51 O    -2.34055   -0.00014   -1.02067
 52 O     2.34055   -0.00014   -1.02067
 53 O    -0.00000    0.01518    0.67512
 54 O    -0.00000    0.00039   -1.94988
 55 Ti    0.00000   -0.00457    2.37462
 56 Ti    0.00000   -0.05890   -0.31386
 57 O    -0.68944    0.02769   -0.05713
 58 O     0.68944    0.02769   -0.05713
 59 O    -0.00000    0.04105   -1.25178
 60 O    -0.00000    0.02140   -0.00643
 61 Ti    0.00000   -0.00012    0.01292
 62 Ti   -0.00000    0.02276   -0.03575
 63 O     0.01365    0.01727   -0.00343
 64 O    -0.01365    0.01727   -0.00343
 65 O     0.00000   -0.01084    0.01992
 66 O     0.00000   -0.02039   -0.00589
 67 Ti    0.00000   -0.01057   -0.01283
 68 Ti    0.00000   -0.01642   -0.00655
 69 O     0.04636    0.01393   -0.07533
 70 O    -0.04636    0.01393   -0.07533
 71 O    -0.00000    0.01852   -0.00680
 72 O    -0.00000    0.13889   -0.38998
 73 N     0.00000   -0.17153    0.12358
 74 O     0.00000   -0.02161    0.33067
 75 N     0.00000   -0.32638    0.48113

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O                     
                N O               
          OTi   N   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    1.445150   26.135255    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.558202   24.951676    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.632701   23.619776    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.667836   23.819652    ( 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  07:59:04  -2.49   +inf  -621.549660    3      1      
iter:   2  08:00:56  -3.09  -3.01  -621.541990    3      1      
iter:   3  08:02:48  -3.48  -2.83  -621.526511    3      1      
iter:   4  08:04:36  -3.82  -3.52  -621.521423    3      1      
iter:   5  08:06:25  -4.03  -3.72  -621.520940    3      1      
iter:   6  08:08:14  -4.21  -3.75  -621.526580    3      1      
iter:   7  08:10:02  -3.68  -3.47  -621.514717    4      1      
iter:   8  08:11:53  -3.29  -3.50  -621.520295    3      1      
iter:   9  08:13:42  -4.02  -4.14  -621.520042    3      1      
iter:  10  08:15:33  -3.54  -4.15  -621.521480    3      1      
iter:  11  08:17:23  -4.20  -3.99  -621.521130    3      1      
iter:  12  08:19:13  -4.53  -3.98  -621.520885    3      1      
iter:  13  08:21:02  -4.81  -3.98  -621.521026    2      1      
iter:  14  08:22:53  -4.37  -3.96  -621.521603    3      1      
iter:  15  08:24:43  -3.83  -3.82  -621.519581    3      1      
iter:  16  08:26:32  -4.60  -4.15  -621.519629    3      1      
iter:  17  08:28:21  -5.29  -4.20  -621.519724    3      1      
iter:  18  08:30:10  -5.14  -4.24  -621.519712    3      1      
iter:  19  08:31:58  -4.04  -4.34  -621.519212    3      1      
iter:  20  08:33:47  -4.75  -4.32  -621.519334    3      1      
iter:  21  08:35:37  -4.96  -4.46  -621.518944    3      1      
iter:  22  08:37:26  -4.91  -4.46  -621.519301    3      1      
iter:  23  08:39:13  -5.52  -4.71  -621.519154    3      1      
iter:  24  08:41:03  -5.58  -4.70  -621.519297    3      1      
iter:  25  08:42:50  -5.81  -4.94  -621.519359    3      1      
iter:  26  08:44:38  -6.10  -5.06  -621.519375    2      1      
iter:  27  08:46:27  -6.49  -5.07  -621.519287    2      1      
iter:  28  08:48:14  -7.27  -5.19  -621.519324    2      1      
iter:  29  08:50:02  -7.25  -5.33  -621.519310    2      1      
iter:  30  08:51:51  -7.33  -5.42  -621.519367    2      1      
iter:  31  08:53:41  -6.98  -5.31  -621.519344    2      1      
iter:  32  08:55:30  -7.77  -5.46  -621.519350    2      1      

Converged after 32 iterations.

Dipole moment: (-53.257920, -47.163527, -0.656901) |e|*Ang

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

Kinetic:       +675.698252
Potential:     -833.329813
External:        +0.000000
XC:            -495.773204
Entropy (-ST):   -0.513278
Local:          +32.142055
--------------------------
Free energy:   -621.775989
Extrapolated:  -621.519350

Fermi level: -7.36019

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.53474    0.18920
  0   298     -7.41625    0.14147
  0   299     -7.22875    0.04706
  0   300     -6.20917    0.00000

  1   297     -7.52306    0.37155
  1   298     -7.48466    0.34506
  1   299     -7.28591    0.14329
  1   300     -5.98137    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97315
  1 Ti   -0.00000    0.00075   -3.00834
  2 Ti    0.00000   -0.00088    3.24930
  3 O    -2.34097   -0.00016   -1.02098
  4 O     2.34097   -0.00016   -1.02098
  5 O     0.00000   -0.00708    0.67102
  6 O    -0.00000    0.00266   -1.95075
  7 Ti    0.00000   -0.00201    2.35738
  8 Ti   -0.00000    0.09749   -0.24877
  9 O    -0.65158    0.00935   -0.08771
 10 O     0.65158    0.00935   -0.08771
 11 O    -0.00000    0.01649   -1.23288
 12 O    -0.00000    0.00554   -0.00296
 13 Ti   -0.00000    0.01877    0.02513
 14 Ti    0.00000   -0.04649    0.01044
 15 O     0.02112    0.00910   -0.01065
 16 O    -0.02112    0.00910   -0.01065
 17 O    -0.00000    0.00951   -0.08392
 18 O    -0.00000    0.02179   -0.00661
 19 Ti   -0.00000    0.00097   -0.03301
 20 Ti   -0.00000    0.09827    0.12726
 21 O     0.01980   -0.01545    0.04233
 22 O    -0.01980   -0.01545    0.04233
 23 O     0.00000   -0.02130    0.04615
 24 O    -0.00000    0.00096    1.97069
 25 Ti   -0.00000    0.00093   -2.99154
 26 Ti    0.00000   -0.00004    3.24798
 27 O    -2.34059    0.00040   -1.02070
 28 O     2.34059    0.00040   -1.02070
 29 O    -0.00000    0.00568    0.64890
 30 O    -0.00000    0.00277   -1.94914
 31 Ti   -0.00000    0.01138    2.37302
 32 Ti    0.00000   -0.03506   -0.23599
 33 O    -0.68629    0.00336   -0.06551
 34 O     0.68629    0.00336   -0.06551
 35 O    -0.00000    0.02477   -1.22780
 36 O     0.00000   -0.01680   -0.00018
 37 Ti    0.00000   -0.01122    0.03292
 38 Ti   -0.00000    0.01082    0.01564
 39 O    -0.00623   -0.00008   -0.00619
 40 O     0.00623   -0.00008   -0.00619
 41 O     0.00000   -0.00972   -0.01849
 42 O     0.00000   -0.00842   -0.00921
 43 Ti   -0.00000    0.02401   -0.05962
 44 Ti   -0.00000    0.15920   -0.40146
 45 O     0.10726    0.06562   -0.07736
 46 O    -0.10726    0.06562   -0.07736
 47 O    -0.00000    0.00144    0.00674
 48 O    -0.00000    0.00087    1.97374
 49 Ti    0.00000   -0.00325   -2.99461
 50 Ti   -0.00000    0.00150    3.24853
 51 O    -2.34057   -0.00014   -1.02059
 52 O     2.34057   -0.00014   -1.02059
 53 O    -0.00000    0.01518    0.67503
 54 O    -0.00000    0.00039   -1.94993
 55 Ti    0.00000   -0.00454    2.37464
 56 Ti    0.00000   -0.05889   -0.31387
 57 O    -0.68945    0.02770   -0.05729
 58 O     0.68945    0.02770   -0.05729
 59 O    -0.00000    0.04106   -1.25186
 60 O    -0.00000    0.02164   -0.00651
 61 Ti    0.00000   -0.00019    0.01421
 62 Ti   -0.00000    0.02282   -0.03468
 63 O     0.01367    0.01723   -0.00333
 64 O    -0.01367    0.01723   -0.00333
 65 O     0.00000   -0.01072    0.01837
 66 O     0.00000   -0.02010   -0.00687
 67 Ti    0.00000   -0.01085   -0.01316
 68 Ti    0.00000   -0.01792   -0.00453
 69 O     0.04868    0.01792   -0.07506
 70 O    -0.04868    0.01792   -0.07506
 71 O    -0.00000    0.01852   -0.00582
 72 O    -0.00000    0.05762   -0.12933
 73 N     0.00000   -0.13450    0.05743
 74 O     0.00000   -0.03841    0.37332
 75 N     0.00000   -0.25988    0.25566

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O                     
                N O               
          OTi   N   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    1.466433   26.147509    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.561704   24.963935    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.629139   23.618849    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.661150   23.831787    ( 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  09:00:54  -2.49   +inf  -621.534917    3      1      
iter:   2  09:02:45  -3.13  -3.28  -621.524901    2      1      
iter:   3  09:04:35  -3.48  -3.08  -621.527677    3      1      
iter:   4  09:06:24  -3.76  -3.79  -621.526529    3      1      
iter:   5  09:08:15  -3.46  -3.84  -621.528543    3      1      
iter:   6  09:10:05  -3.47  -3.73  -621.524109    4      1      
iter:   7  09:11:56  -3.85  -4.06  -621.525077    3      1      
iter:   8  09:13:46  -4.09  -4.15  -621.524904    2      1      
iter:   9  09:15:37  -4.56  -4.26  -621.524389    3      1      
iter:  10  09:17:27  -4.36  -4.38  -621.525563    2      1      
iter:  11  09:19:16  -4.73  -4.17  -621.524178    3      1      
iter:  12  09:21:03  -5.26  -4.34  -621.524607    2      1      
iter:  13  09:22:53  -4.92  -4.61  -621.524172    3      1      
iter:  14  09:24:41  -5.04  -4.50  -621.524495    2      1      
iter:  15  09:26:29  -5.89  -4.75  -621.524556    3      1      
iter:  16  09:28:19  -5.12  -4.83  -621.524537    3      1      
iter:  17  09:30:08  -5.72  -4.63  -621.524628    2      1      
iter:  18  09:31:57  -5.88  -4.72  -621.524656    3      1      
iter:  19  09:33:46  -6.09  -4.85  -621.524650    2      1      
iter:  20  09:35:36  -5.31  -4.88  -621.524580    3      1      
iter:  21  09:37:25  -5.80  -5.06  -621.524663    2      1      
iter:  22  09:39:15  -5.71  -4.94  -621.524679    2      1      
iter:  23  09:41:05  -6.63  -4.89  -621.524694    2      1      
iter:  24  09:42:54  -6.73  -4.95  -621.524686    2      1      
iter:  25  09:44:44  -6.25  -5.04  -621.524607    2      1      
iter:  26  09:46:34  -6.93  -5.15  -621.524651    2      1      
iter:  27  09:48:24  -6.71  -5.10  -621.524639    2      1      
iter:  28  09:50:14  -6.79  -5.23  -621.524648    2      1      
iter:  29  09:52:02  -6.99  -5.16  -621.524639    2      1      
iter:  30  09:53:50  -7.59  -5.13  -621.524634    2      1      

Converged after 30 iterations.

Dipole moment: (-53.257839, -47.153700, -0.657989) |e|*Ang

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

Kinetic:       +676.036288
Potential:     -833.600844
External:        +0.000000
XC:            -495.844224
Entropy (-ST):   -0.513166
Local:          +32.140728
--------------------------
Free energy:   -621.781217
Extrapolated:  -621.524634

Fermi level: -7.36116

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.53569    0.18919
  0   298     -7.41671    0.14120
  0   299     -7.22952    0.04698
  0   300     -6.20999    0.00000

  1   297     -7.52368    0.37134
  1   298     -7.48540    0.34488
  1   299     -7.28666    0.14308
  1   300     -5.98219    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97367
  1 Ti   -0.00000    0.00074   -3.00801
  2 Ti    0.00000   -0.00089    3.24926
  3 O    -2.34087   -0.00016   -1.02098
  4 O     2.34087   -0.00016   -1.02098
  5 O     0.00000   -0.00708    0.67100
  6 O    -0.00000    0.00266   -1.95067
  7 Ti    0.00000   -0.00209    2.35703
  8 Ti   -0.00000    0.09747   -0.24894
  9 O    -0.65160    0.00934   -0.08773
 10 O     0.65160    0.00934   -0.08773
 11 O    -0.00000    0.01648   -1.23294
 12 O    -0.00000    0.00549   -0.00287
 13 Ti   -0.00000    0.01804    0.02512
 14 Ti    0.00000   -0.04649    0.01064
 15 O     0.02127    0.00925   -0.01078
 16 O    -0.02127    0.00925   -0.01078
 17 O    -0.00000    0.00981   -0.08256
 18 O    -0.00000    0.02179   -0.00699
 19 Ti   -0.00000    0.00118   -0.03216
 20 Ti   -0.00000    0.09555    0.12357
 21 O     0.01955   -0.01382    0.04224
 22 O    -0.01955   -0.01382    0.04224
 23 O     0.00000   -0.02087    0.04433
 24 O    -0.00000    0.00096    1.97121
 25 Ti   -0.00000    0.00095   -2.99122
 26 Ti    0.00000   -0.00002    3.24797
 27 O    -2.34049    0.00040   -1.02070
 28 O     2.34049    0.00040   -1.02070
 29 O    -0.00000    0.00568    0.64886
 30 O    -0.00000    0.00277   -1.94905
 31 Ti   -0.00000    0.01144    2.37267
 32 Ti    0.00000   -0.03503   -0.23612
 33 O    -0.68630    0.00336   -0.06554
 34 O     0.68630    0.00336   -0.06554
 35 O    -0.00000    0.02478   -1.22786
 36 O     0.00000   -0.01698   -0.00045
 37 Ti    0.00000   -0.01037    0.03255
 38 Ti   -0.00000    0.01066    0.01592
 39 O    -0.00613   -0.00022   -0.00633
 40 O     0.00613   -0.00022   -0.00633
 41 O     0.00000   -0.00992   -0.02010
 42 O     0.00000   -0.00870   -0.01018
 43 Ti   -0.00000    0.02395   -0.05808
 44 Ti   -0.00000    0.15147   -0.43251
 45 O     0.10511    0.05631   -0.07293
 46 O    -0.10511    0.05631   -0.07293
 47 O    -0.00000    0.00110    0.00604
 48 O    -0.00000    0.00087    1.97426
 49 Ti    0.00000   -0.00325   -2.99425
 50 Ti   -0.00000    0.00149    3.24852
 51 O    -2.34047   -0.00014   -1.02058
 52 O     2.34047   -0.00014   -1.02058
 53 O    -0.00000    0.01518    0.67500
 54 O    -0.00000    0.00039   -1.94984
 55 Ti    0.00000   -0.00453    2.37425
 56 Ti    0.00000   -0.05891   -0.31408
 57 O    -0.68946    0.02771   -0.05734
 58 O     0.68946    0.02771   -0.05734
 59 O    -0.00000    0.04104   -1.25191
 60 O    -0.00000    0.02200   -0.00670
 61 Ti    0.00000   -0.00015    0.01477
 62 Ti   -0.00000    0.02299   -0.03417
 63 O     0.01358    0.01720   -0.00350
 64 O    -0.01358    0.01720   -0.00350
 65 O     0.00000   -0.01050    0.01658
 66 O     0.00000   -0.01986   -0.00803
 67 Ti    0.00000   -0.01089   -0.01302
 68 Ti    0.00000   -0.01990   -0.00207
 69 O     0.05068    0.02214   -0.07389
 70 O    -0.05068    0.02214   -0.07389
 71 O    -0.00000    0.01865   -0.00581
 72 O    -0.00000    0.11708    0.00032
 73 N     0.00000   -0.08257    0.11490
 74 O     0.00000   -0.06217    0.39851
 75 N     0.00000   -0.24300    0.13859

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O                     
                N O               
          OTi   N   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    1.491642   26.162406    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.561622   24.981009    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.622408   23.618741    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.654806   23.850538    ( 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  10:02:25  -2.27   +inf  -621.569212    3      1      
iter:   2  10:04:16  -2.86  -2.94  -621.563918    4      1      
iter:   3  10:06:04  -3.25  -2.77  -621.539960    3      1      
iter:   4  10:07:51  -3.57  -3.41  -621.533721    3      1      
iter:   5  10:09:41  -3.78  -3.55  -621.533617    2      1      
iter:   6  10:11:29  -3.74  -3.56  -621.526218    3      1      
iter:   7  10:13:19  -3.39  -3.31  -621.545332    4      1      
iter:   8  10:15:10  -3.49  -3.29  -621.537072    3      1      
iter:   9  10:17:00  -3.25  -3.59  -621.538032    3      1      
iter:  10  10:18:50  -3.27  -3.54  -621.527188    4      1      
iter:  11  10:20:40  -2.57  -3.58  -621.529561    4      1      
iter:  12  10:22:29  -3.48  -3.87  -621.529450    4      1      
iter:  13  10:24:19  -3.96  -4.05  -621.529089    3      1      
iter:  14  10:26:07  -4.47  -4.11  -621.529605    2      1      
iter:  15  10:27:56  -4.84  -4.16  -621.528295    2      1      
iter:  16  10:29:45  -4.67  -4.07  -621.529396    3      1      
iter:  17  10:31:35  -5.09  -4.34  -621.529111    3      1      
iter:  18  10:33:24  -5.75  -4.41  -621.529021    2      1      
iter:  19  10:35:12  -4.84  -4.45  -621.529285    3      1      
iter:  20  10:37:00  -5.78  -4.69  -621.529371    3      1      
iter:  21  10:38:49  -6.05  -4.71  -621.529265    2      1      
iter:  22  10:40:35  -6.17  -4.79  -621.529272    2      1      
iter:  23  10:42:24  -6.09  -4.80  -621.529328    3      1      
iter:  24  10:44:11  -5.52  -4.74  -621.529325    3      1      
iter:  25  10:45:58  -5.91  -4.92  -621.529263    2      1      
iter:  26  10:47:48  -6.55  -5.10  -621.529188    2      1      
iter:  27  10:49:36  -6.73  -5.16  -621.529266    2      1      
iter:  28  10:51:25  -6.48  -5.22  -621.529237    2      1      
iter:  29  10:53:14  -7.18  -5.33  -621.529229    2      1      
iter:  30  10:55:04  -6.97  -5.44  -621.529195    2      1      
iter:  31  10:56:55  -7.66  -5.43  -621.529211    2      1      

Converged after 31 iterations.

Dipole moment: (-53.257823, -47.144586, -0.658055) |e|*Ang

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

Kinetic:       +676.726085
Potential:     -834.145156
External:        +0.000000
XC:            -495.996664
Entropy (-ST):   -0.513202
Local:          +32.143125
--------------------------
Free energy:   -621.785812
Extrapolated:  -621.529211

Fermi level: -7.36135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.53579    0.18917
  0   298     -7.41641    0.14095
  0   299     -7.22959    0.04694
  0   300     -6.21027    0.00000

  1   297     -7.52341    0.37106
  1   298     -7.48552    0.34482
  1   299     -7.28674    0.14296
  1   300     -5.98247    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00030    1.97296
  1 Ti   -0.00000    0.00073   -3.00827
  2 Ti    0.00000   -0.00089    3.24915
  3 O    -2.34088   -0.00016   -1.02098
  4 O     2.34088   -0.00016   -1.02098
  5 O     0.00000   -0.00708    0.67107
  6 O    -0.00000    0.00266   -1.95074
  7 Ti    0.00000   -0.00201    2.35730
  8 Ti   -0.00000    0.09749   -0.24899
  9 O    -0.65161    0.00935   -0.08758
 10 O     0.65161    0.00935   -0.08758
 11 O    -0.00000    0.01649   -1.23293
 12 O    -0.00000    0.00555   -0.00250
 13 Ti   -0.00000    0.01629    0.02452
 14 Ti    0.00000   -0.04651    0.01019
 15 O     0.02146    0.00958   -0.01086
 16 O    -0.02146    0.00958   -0.01086
 17 O    -0.00000    0.01079   -0.07765
 18 O    -0.00000    0.02203   -0.00765
 19 Ti   -0.00000    0.00261   -0.02991
 20 Ti   -0.00000    0.09052    0.11707
 21 O     0.01809   -0.01123    0.04285
 22 O    -0.01809   -0.01123    0.04285
 23 O     0.00000   -0.02019    0.04342
 24 O    -0.00000    0.00096    1.97049
 25 Ti   -0.00000    0.00096   -2.99147
 26 Ti    0.00000   -0.00003    3.24783
 27 O    -2.34049    0.00040   -1.02070
 28 O     2.34049    0.00040   -1.02070
 29 O    -0.00000    0.00567    0.64886
 30 O    -0.00000    0.00277   -1.94914
 31 Ti   -0.00000    0.01137    2.37295
 32 Ti    0.00000   -0.03505   -0.23595
 33 O    -0.68630    0.00334   -0.06537
 34 O     0.68630    0.00334   -0.06537
 35 O    -0.00000    0.02477   -1.22783
 36 O     0.00000   -0.01721   -0.00045
 37 Ti    0.00000   -0.00846    0.03197
 38 Ti   -0.00000    0.01125    0.01647
 39 O    -0.00589   -0.00045   -0.00628
 40 O     0.00589   -0.00045   -0.00628
 41 O     0.00000   -0.01061   -0.02017
 42 O     0.00000   -0.00917   -0.01070
 43 Ti   -0.00000    0.02357   -0.05442
 44 Ti   -0.00000    0.13863   -0.44288
 45 O     0.09975    0.04883   -0.06791
 46 O    -0.09975    0.04883   -0.06791
 47 O    -0.00000    0.00114    0.00590
 48 O    -0.00000    0.00088    1.97355
 49 Ti    0.00000   -0.00325   -2.99451
 50 Ti   -0.00000    0.00150    3.24838
 51 O    -2.34048   -0.00014   -1.02059
 52 O     2.34048   -0.00014   -1.02059
 53 O    -0.00000    0.01519    0.67502
 54 O    -0.00000    0.00040   -1.94993
 55 Ti    0.00000   -0.00453    2.37458
 56 Ti    0.00000   -0.05891   -0.31399
 57 O    -0.68946    0.02771   -0.05715
 58 O     0.68946    0.02771   -0.05715
 59 O    -0.00000    0.04106   -1.25192
 60 O    -0.00000    0.02221   -0.00659
 61 Ti    0.00000    0.00008    0.01536
 62 Ti   -0.00000    0.02243   -0.03328
 63 O     0.01372    0.01709   -0.00370
 64 O    -0.01372    0.01709   -0.00370
 65 O     0.00000   -0.01022    0.01594
 66 O     0.00000   -0.01965   -0.00917
 67 Ti    0.00000   -0.01189   -0.01305
 68 Ti    0.00000   -0.01968   -0.00097
 69 O     0.04965    0.02259   -0.07029
 70 O    -0.04965    0.02259   -0.07029
 71 O    -0.00000    0.01846   -0.00543
 72 O     0.00000   -0.03295    0.26285
 73 N    -0.00000    0.07673   -0.00235
 74 O     0.00000   -0.11591    0.40389
 75 N     0.00000   -0.28016   -0.18553

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O                     
                N O               
          OTi   N   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    1.516796   26.178864    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.564487   24.999224    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.613994   23.620783    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.646209   23.869266    ( 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  11:18:36  -2.23   +inf  -621.551506    3      1      
iter:   2  11:20:26  -2.86  -3.16  -621.541005    2      1      
iter:   3  11:22:15  -3.22  -2.96  -621.539426    2      1      
iter:   4  11:24:04  -3.48  -3.63  -621.538781    3      1      
iter:   5  11:25:53  -3.10  -3.63  -621.543420    3      1      
iter:   6  11:27:43  -3.19  -3.52  -621.532905    4      1      
iter:   7  11:29:33  -3.29  -3.91  -621.534474    2      1      
iter:   8  11:31:24  -3.32  -4.00  -621.534429    3      1      
iter:   9  11:33:15  -4.08  -4.08  -621.533604    3      1      
iter:  10  11:35:05  -4.29  -4.21  -621.534876    3      1      
iter:  11  11:36:56  -4.39  -4.09  -621.533595    3      1      
iter:  12  11:38:45  -5.17  -4.23  -621.533958    3      1      
iter:  13  11:40:35  -4.11  -4.40  -621.533941    3      1      
iter:  14  11:42:26  -4.89  -4.42  -621.533761    3      1      
iter:  15  11:44:15  -4.92  -4.46  -621.533961    3      1      
iter:  16  11:46:06  -5.25  -4.44  -621.533857    3      1      
iter:  17  11:47:55  -5.16  -4.58  -621.533851    2      1      
iter:  18  11:49:44  -4.73  -4.73  -621.533872    3      1      
iter:  19  11:51:32  -5.44  -4.81  -621.533972    3      1      
iter:  20  11:53:21  -6.30  -4.82  -621.533882    2      1      
iter:  21  11:55:09  -5.88  -4.94  -621.534004    2      1      
iter:  22  11:56:56  -4.93  -4.87  -621.533811    3      1      
iter:  23  11:58:45  -5.63  -4.78  -621.533879    3      1      
iter:  24  12:00:32  -5.41  -4.90  -621.533906    3      1      
iter:  25  12:02:21  -6.20  -4.79  -621.533852    3      1      
iter:  26  12:04:10  -6.80  -4.96  -621.533836    2      1      
iter:  27  12:05:58  -5.78  -4.89  -621.533932    3      1      
iter:  28  12:07:47  -6.36  -5.02  -621.533817    2      1      
iter:  29  12:09:37  -6.38  -5.05  -621.533839    2      1      
iter:  30  12:11:27  -6.81  -5.25  -621.533844    2      1      
iter:  31  12:13:16  -7.27  -5.31  -621.533839    2      1      
iter:  32  12:15:06  -7.56  -5.32  -621.533820    2      1      

Converged after 32 iterations.

Dipole moment: (-53.257877, -47.134727, -0.658553) |e|*Ang

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

Kinetic:       +677.066027
Potential:     -834.424208
External:        +0.000000
XC:            -496.067555
Entropy (-ST):   -0.513483
Local:          +32.148659
--------------------------
Free energy:   -621.790561
Extrapolated:  -621.533820

Fermi level: -7.36196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.53634    0.18915
  0   298     -7.41718    0.14103
  0   299     -7.23040    0.04701
  0   300     -6.21083    0.00000

  1   297     -7.52398    0.37103
  1   298     -7.48630    0.34496
  1   299     -7.28756    0.14317
  1   300     -5.98304    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00031    1.97262
  1 Ti   -0.00000    0.00073   -3.00861
  2 Ti    0.00000   -0.00088    3.24900
  3 O    -2.34091   -0.00016   -1.02104
  4 O     2.34091   -0.00016   -1.02104
  5 O     0.00000   -0.00708    0.67120
  6 O    -0.00000    0.00266   -1.95068
  7 Ti    0.00000   -0.00198    2.35733
  8 Ti   -0.00000    0.09748   -0.24937
  9 O    -0.65166    0.00935   -0.08754
 10 O     0.65166    0.00935   -0.08754
 11 O    -0.00000    0.01649   -1.23294
 12 O    -0.00000    0.00555   -0.00181
 13 Ti   -0.00000    0.01475    0.02342
 14 Ti    0.00000   -0.04663    0.00931
 15 O     0.02175    0.00990   -0.01105
 16 O    -0.02175    0.00990   -0.01105
 17 O    -0.00000    0.01181   -0.07173
 18 O    -0.00000    0.02253   -0.00751
 19 Ti   -0.00000    0.00241   -0.02752
 20 Ti   -0.00000    0.08137    0.10649
 21 O     0.01608   -0.00889    0.04224
 22 O    -0.01608   -0.00889    0.04224
 23 O     0.00000   -0.01874    0.04099
 24 O    -0.00000    0.00096    1.97013
 25 Ti   -0.00000    0.00096   -2.99182
 26 Ti    0.00000   -0.00003    3.24768
 27 O    -2.34053    0.00040   -1.02076
 28 O     2.34053    0.00040   -1.02076
 29 O    -0.00000    0.00567    0.64897
 30 O    -0.00000    0.00278   -1.94907
 31 Ti   -0.00000    0.01133    2.37297
 32 Ti    0.00000   -0.03506   -0.23624
 33 O    -0.68635    0.00335   -0.06534
 34 O     0.68635    0.00335   -0.06534
 35 O    -0.00000    0.02476   -1.22788
 36 O     0.00000   -0.01748    0.00001
 37 Ti    0.00000   -0.00716    0.03003
 38 Ti   -0.00000    0.01178    0.01677
 39 O    -0.00553   -0.00074   -0.00645
 40 O     0.00553   -0.00074   -0.00645
 41 O     0.00000   -0.01110   -0.01915
 42 O     0.00000   -0.00975   -0.01083
 43 Ti   -0.00000    0.02317   -0.05130
 44 Ti   -0.00000    0.12828   -0.39758
 45 O     0.09131    0.04661   -0.06292
 46 O    -0.09131    0.04661   -0.06292
 47 O    -0.00000    0.00127    0.00495
 48 O    -0.00000    0.00089    1.97320
 49 Ti    0.00000   -0.00325   -2.99484
 50 Ti   -0.00000    0.00150    3.24823
 51 O    -2.34051   -0.00014   -1.02065
 52 O     2.34051   -0.00014   -1.02065
 53 O    -0.00000    0.01519    0.67512
 54 O    -0.00000    0.00038   -1.94987
 55 Ti    0.00000   -0.00453    2.37461
 56 Ti    0.00000   -0.05889   -0.31429
 57 O    -0.68949    0.02771   -0.05713
 58 O     0.68949    0.02771   -0.05713
 59 O    -0.00000    0.04106   -1.25200
 60 O    -0.00000    0.02257   -0.00620
 61 Ti   -0.00000    0.00071    0.01506
 62 Ti   -0.00000    0.02205   -0.03253
 63 O     0.01392    0.01704   -0.00385
 64 O    -0.01392    0.01704   -0.00385
 65 O     0.00000   -0.01026    0.01634
 66 O     0.00000   -0.01967   -0.00970
 67 Ti    0.00000   -0.01086   -0.01264
 68 Ti    0.00000   -0.01642   -0.00145
 69 O     0.04415    0.01761   -0.06316
 70 O    -0.04415    0.01761   -0.06316
 71 O    -0.00000    0.01725   -0.00596
 72 O     0.00000   -0.02120    0.57977
 73 N    -0.00000    0.11362    0.01368
 74 O     0.00000   -0.10984    0.36439
 75 N     0.00000   -0.27626   -0.37416

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O                     
                N O               
          OTi   N   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    1.543241   26.196203    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.568216   25.017030    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.606823   23.623130    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.636639   23.886425    ( 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  12:42:11  -2.20   +inf  -621.545287    4      1      
iter:   2  12:43:51  -2.85  -3.54  -621.540053    3      1      
iter:   3  12:45:31  -3.17  -3.44  -621.543518    2      1      
iter:   4  12:47:10  -3.18  -3.68  -621.546660    3      1      
iter:   5  12:48:50  -3.40  -3.66  -621.539909    4      1      
iter:   6  12:50:29  -3.05  -3.90  -621.539781    3      1      
iter:   7  12:52:08  -3.41  -4.00  -621.539585    3      1      
iter:   8  12:53:48  -3.88  -4.20  -621.539807    3      1      
iter:   9  12:55:28  -4.59  -4.28  -621.539336    3      1      
iter:  10  12:57:08  -4.49  -4.25  -621.540051    3      1      
iter:  11  12:58:49  -4.22  -4.40  -621.539856    3      1      
iter:  12  13:00:30  -4.84  -4.56  -621.539867    3      1      
iter:  13  13:02:11  -5.21  -4.55  -621.539778    2      1      
iter:  14  13:03:52  -5.20  -4.50  -621.539613    2      1      
iter:  15  13:05:33  -4.76  -4.44  -621.539425    3      1      
iter:  16  13:07:13  -5.26  -4.22  -621.539354    2      1      
iter:  17  13:08:54  -4.73  -4.21  -621.539153    3      1      
iter:  18  13:10:35  -5.53  -4.38  -621.539806    3      1      
iter:  19  13:12:15  -6.01  -4.69  -621.539750    2      1      
iter:  20  13:13:55  -4.66  -4.76  -621.539938    3      1      
iter:  21  13:15:35  -5.35  -4.65  -621.539765    3      1      
iter:  22  13:17:15  -5.24  -4.95  -621.539777    3      1      
iter:  23  13:18:56  -5.75  -5.12  -621.539781    3      1      
iter:  24  13:20:36  -6.46  -5.05  -621.539766    2      1      
iter:  25  13:22:17  -5.57  -5.24  -621.539753    3      1      
iter:  26  13:23:58  -6.03  -5.27  -621.539745    3      1      
iter:  27  13:25:39  -7.25  -5.63  -621.539729    2      1      
iter:  28  13:27:19  -8.09  -5.71  -621.539745    2      1      

Converged after 28 iterations.

Dipole moment: (-53.257951, -47.124817, -0.660797) |e|*Ang

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

Kinetic:       +676.982783
Potential:     -834.363304
External:        +0.000000
XC:            -496.053135
Entropy (-ST):   -0.513674
Local:          +32.150749
--------------------------
Free energy:   -621.796582
Extrapolated:  -621.539745

Fermi level: -7.36386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.53836    0.18918
  0   298     -7.41923    0.14111
  0   299     -7.23250    0.04709
  0   300     -6.21282    0.00000

  1   297     -7.52585    0.37101
  1   298     -7.48833    0.34506
  1   299     -7.28967    0.14337
  1   300     -5.98502    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00030    1.97320
  1 Ti   -0.00000    0.00071   -3.00852
  2 Ti    0.00000   -0.00089    3.24895
  3 O    -2.34094   -0.00016   -1.02103
  4 O     2.34094   -0.00016   -1.02103
  5 O     0.00000   -0.00708    0.67144
  6 O    -0.00000    0.00266   -1.95068
  7 Ti    0.00000   -0.00203    2.35744
  8 Ti   -0.00000    0.09747   -0.24958
  9 O    -0.65173    0.00934   -0.08750
 10 O     0.65173    0.00934   -0.08750
 11 O    -0.00000    0.01649   -1.23310
 12 O    -0.00000    0.00551   -0.00111
 13 Ti   -0.00000    0.01347    0.02269
 14 Ti    0.00000   -0.04667    0.00938
 15 O     0.02208    0.01015   -0.01092
 16 O    -0.02208    0.01015   -0.01092
 17 O    -0.00000    0.01279   -0.06651
 18 O    -0.00000    0.02311   -0.00715
 19 Ti   -0.00000    0.00276   -0.02523
 20 Ti   -0.00000    0.07185    0.09505
 21 O     0.01373   -0.00634    0.04228
 22 O    -0.01373   -0.00634    0.04228
 23 O     0.00000   -0.01677    0.03749
 24 O    -0.00000    0.00095    1.97072
 25 Ti   -0.00000    0.00098   -2.99174
 26 Ti    0.00000   -0.00003    3.24764
 27 O    -2.34056    0.00040   -1.02075
 28 O     2.34056    0.00040   -1.02075
 29 O    -0.00000    0.00567    0.64922
 30 O    -0.00000    0.00278   -1.94907
 31 Ti   -0.00000    0.01136    2.37308
 32 Ti    0.00000   -0.03503   -0.23639
 33 O    -0.68642    0.00335   -0.06530
 34 O     0.68642    0.00335   -0.06530
 35 O    -0.00000    0.02477   -1.22798
 36 O     0.00000   -0.01761    0.00060
 37 Ti    0.00000   -0.00601    0.02868
 38 Ti   -0.00000    0.01197    0.01758
 39 O    -0.00511   -0.00099   -0.00624
 40 O     0.00511   -0.00099   -0.00624
 41 O     0.00000   -0.01167   -0.01794
 42 O     0.00000   -0.01033   -0.01087
 43 Ti   -0.00000    0.02196   -0.04825
 44 Ti   -0.00000    0.11936   -0.33660
 45 O     0.08233    0.04476   -0.05566
 46 O    -0.08233    0.04476   -0.05566
 47 O    -0.00000    0.00115    0.00421
 48 O    -0.00000    0.00088    1.97377
 49 Ti    0.00000   -0.00325   -2.99474
 50 Ti   -0.00000    0.00149    3.24819
 51 O    -2.34055   -0.00014   -1.02063
 52 O     2.34055   -0.00014   -1.02063
 53 O    -0.00000    0.01519    0.67534
 54 O    -0.00000    0.00038   -1.94986
 55 Ti    0.00000   -0.00451    2.37473
 56 Ti    0.00000   -0.05891   -0.31443
 57 O    -0.68956    0.02772   -0.05706
 58 O     0.68956    0.02772   -0.05706
 59 O    -0.00000    0.04106   -1.25209
 60 O    -0.00000    0.02284   -0.00578
 61 Ti   -0.00000    0.00112    0.01474
 62 Ti   -0.00000    0.02190   -0.03157
 63 O     0.01425    0.01700   -0.00389
 64 O    -0.01425    0.01700   -0.00389
 65 O     0.00000   -0.01021    0.01685
 66 O     0.00000   -0.01976   -0.01014
 67 Ti    0.00000   -0.00954   -0.01198
 68 Ti    0.00000   -0.01245   -0.00141
 69 O     0.03889    0.01208   -0.05592
 70 O    -0.03889    0.01208   -0.05592
 71 O    -0.00000    0.01584   -0.00735
 72 O     0.00000   -0.04840    0.66733
 73 N    -0.00000    0.16495   -0.08229
 74 O     0.00000   -0.05984    0.30525
 75 N     0.00000   -0.29152   -0.42538

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O                     
                N O               
          OTi   N   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    1.569659   26.213390    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.572164   25.034127    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.600527   23.625023    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.627411   23.902987    ( 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  13:39:52  -2.21   +inf  -621.548575    4      1      
iter:   2  13:41:33  -2.82  -3.58  -621.551872    3      1      
iter:   3  13:43:13  -3.16  -3.62  -621.549764    3      1      
iter:   4  13:44:53  -3.28  -3.72  -621.550427    3      1      
iter:   5  13:46:34  -3.09  -3.58  -621.544724    4      1      
iter:   6  13:48:15  -3.48  -3.90  -621.544938    3      1      
iter:   7  13:49:56  -3.89  -4.05  -621.545125    3      1      
iter:   8  13:51:37  -4.24  -4.17  -621.545162    3      1      
iter:   9  13:53:18  -4.37  -4.30  -621.545386    3      1      
iter:  10  13:54:58  -4.58  -4.34  -621.545187    2      1      
iter:  11  13:56:39  -4.69  -4.43  -621.545639    2      1      
iter:  12  13:58:19  -4.95  -4.40  -621.545588    2      1      
iter:  13  13:59:59  -5.35  -4.42  -621.545290    3      1      
iter:  14  14:01:39  -5.58  -4.54  -621.545439    3      1      
iter:  15  14:03:19  -5.58  -4.51  -621.545396    3      1      
iter:  16  14:05:00  -5.65  -4.58  -621.545245    2      1      
iter:  17  14:06:40  -5.31  -4.71  -621.545214    3      1      
iter:  18  14:08:20  -5.70  -4.83  -621.545246    3      1      
iter:  19  14:10:01  -6.46  -4.98  -621.545174    2      1      
iter:  20  14:11:42  -6.62  -4.95  -621.545244    2      1      
iter:  21  14:13:23  -6.02  -5.07  -621.545201    3      1      
iter:  22  14:15:03  -6.66  -5.10  -621.545249    2      1      
iter:  23  14:16:44  -7.08  -5.23  -621.545273    2      1      
iter:  24  14:18:25  -6.99  -5.24  -621.545222    3      1      
iter:  25  14:20:05  -7.37  -5.41  -621.545242    2      1      
iter:  26  14:21:46  -6.97  -5.49  -621.545214    2      1      
iter:  27  14:23:27  -7.60  -5.57  -621.545248    2      1      

Converged after 27 iterations.

Dipole moment: (-53.258018, -47.115592, -0.664063) |e|*Ang

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

Kinetic:       +676.859383
Potential:     -834.276736
External:        +0.000000
XC:            -496.022529
Entropy (-ST):   -0.513891
Local:          +32.151579
--------------------------
Free energy:   -621.802193
Extrapolated:  -621.545248

Fermi level: -7.36690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.54140    0.18918
  0   298     -7.42239    0.14117
  0   299     -7.23573    0.04716
  0   300     -6.21586    0.00000

  1   297     -7.52883    0.37098
  1   298     -7.49150    0.34516
  1   299     -7.29290    0.14356
  1   300     -5.98807    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00030    1.97338
  1 Ti   -0.00000    0.00070   -3.00853
  2 Ti    0.00000   -0.00089    3.24888
  3 O    -2.34092   -0.00016   -1.02091
  4 O     2.34092   -0.00016   -1.02091
  5 O     0.00000   -0.00707    0.67166
  6 O    -0.00000    0.00266   -1.95064
  7 Ti    0.00000   -0.00201    2.35739
  8 Ti   -0.00000    0.09745   -0.24997
  9 O    -0.65181    0.00936   -0.08750
 10 O     0.65181    0.00936   -0.08750
 11 O    -0.00000    0.01649   -1.23315
 12 O    -0.00000    0.00550   -0.00043
 13 Ti   -0.00000    0.01202    0.02191
 14 Ti    0.00000   -0.04675    0.00918
 15 O     0.02243    0.01042   -0.01086
 16 O    -0.02243    0.01042   -0.01086
 17 O    -0.00000    0.01372   -0.06137
 18 O    -0.00000    0.02361   -0.00689
 19 Ti   -0.00000    0.00319   -0.02287
 20 Ti   -0.00000    0.06312    0.08199
 21 O     0.01147   -0.00377    0.04209
 22 O    -0.01147   -0.00377    0.04209
 23 O     0.00000   -0.01514    0.03464
 24 O    -0.00000    0.00095    1.97089
 25 Ti   -0.00000    0.00098   -2.99175
 26 Ti    0.00000   -0.00003    3.24756
 27 O    -2.34054    0.00040   -1.02063
 28 O     2.34054    0.00040   -1.02063
 29 O    -0.00000    0.00566    0.64940
 30 O    -0.00000    0.00277   -1.94902
 31 Ti   -0.00000    0.01133    2.37301
 32 Ti    0.00000   -0.03501   -0.23669
 33 O    -0.68649    0.00334   -0.06531
 34 O     0.68649    0.00334   -0.06531
 35 O    -0.00000    0.02477   -1.22802
 36 O     0.00000   -0.01782    0.00113
 37 Ti    0.00000   -0.00468    0.02730
 38 Ti   -0.00000    0.01238    0.01827
 39 O    -0.00467   -0.00123   -0.00613
 40 O     0.00467   -0.00123   -0.00613
 41 O     0.00000   -0.01214   -0.01678
 42 O     0.00000   -0.01078   -0.01093
 43 Ti   -0.00000    0.02080   -0.04550
 44 Ti   -0.00000    0.11199   -0.29012
 45 O     0.07422    0.04261   -0.04947
 46 O    -0.07422    0.04261   -0.04947
 47 O    -0.00000    0.00092    0.00304
 48 O    -0.00000    0.00088    1.97394
 49 Ti    0.00000   -0.00325   -2.99474
 50 Ti   -0.00000    0.00150    3.24811
 51 O    -2.34053   -0.00014   -1.02051
 52 O     2.34053   -0.00014   -1.02051
 53 O    -0.00000    0.01520    0.67551
 54 O    -0.00000    0.00039   -1.94981
 55 Ti    0.00000   -0.00451    2.37471
 56 Ti    0.00000   -0.05891   -0.31471
 57 O    -0.68963    0.02771   -0.05705
 58 O     0.68963    0.02771   -0.05705
 59 O    -0.00000    0.04106   -1.25214
 60 O    -0.00000    0.02313   -0.00534
 61 Ti   -0.00000    0.00159    0.01457
 62 Ti   -0.00000    0.02159   -0.03063
 63 O     0.01453    0.01696   -0.00390
 64 O    -0.01453    0.01696   -0.00390
 65 O     0.00000   -0.01016    0.01739
 66 O     0.00000   -0.01990   -0.01054
 67 Ti    0.00000   -0.00846   -0.01158
 68 Ti    0.00000   -0.00932   -0.00141
 69 O     0.03425    0.00748   -0.05032
 70 O    -0.03425    0.00748   -0.05032
 71 O    -0.00000    0.01480   -0.00874
 72 O     0.00000   -0.10661    0.70254
 73 N    -0.00000    0.23381   -0.07612
 74 O     0.00000   -0.08320    0.26254
 75 N     0.00000   -0.29612   -0.45295

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O                     
                N O               
          OTi   N   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    1.595468   26.231426    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.576852   25.053054    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.592719   23.627834    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.616634   23.921022    ( 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  14:32:51  -2.18   +inf  -621.554237    4      1      
iter:   2  14:34:32  -2.78  -3.48  -621.561432    3      1      
iter:   3  14:36:11  -3.12  -3.44  -621.555332    3      1      
iter:   4  14:37:51  -3.32  -3.65  -621.556239    2      1      
iter:   5  14:39:32  -3.66  -3.60  -621.555382    3      1      
iter:   6  14:41:13  -3.30  -3.77  -621.550369    4      1      
iter:   7  14:42:54  -3.97  -3.91  -621.550848    3      1      
iter:   8  14:44:35  -4.12  -4.00  -621.550501    2      1      
iter:   9  14:46:16  -3.41  -4.13  -621.550860    3      1      
iter:  10  14:47:56  -3.87  -4.35  -621.550922    2      1      
iter:  11  14:49:37  -4.64  -4.37  -621.551317    3      1      
iter:  12  14:51:17  -5.01  -4.35  -621.550904    2      1      
iter:  13  14:52:58  -5.23  -4.51  -621.551008    2      1      
iter:  14  14:54:38  -5.52  -4.52  -621.550715    2      1      
iter:  15  14:56:17  -4.79  -4.52  -621.550829    3      1      
iter:  16  14:57:57  -5.39  -4.51  -621.550730    3      1      
iter:  17  14:59:37  -5.09  -4.54  -621.550748    3      1      
iter:  18  15:01:17  -5.02  -4.62  -621.551043    3      1      
iter:  19  15:02:56  -4.48  -4.61  -621.550863    3      1      
iter:  20  15:04:36  -5.12  -4.78  -621.551036    2      1      
iter:  21  15:06:16  -6.03  -4.76  -621.550808    3      1      
iter:  22  15:07:56  -5.25  -4.93  -621.550932    3      1      
iter:  23  15:09:37  -6.33  -5.42  -621.550927    2      1      
iter:  24  15:11:17  -6.61  -5.48  -621.550928    2      1      
iter:  25  15:12:57  -6.95  -5.46  -621.550928    2      1      
iter:  26  15:14:37  -6.19  -5.55  -621.550933    2      1      
iter:  27  15:16:17  -6.71  -5.36  -621.550939    2      1      
iter:  28  15:17:58  -7.09  -5.31  -621.550938    2      1      
iter:  29  15:19:38  -7.23  -5.31  -621.550932    2      1      
iter:  30  15:21:19  -7.54  -5.46  -621.550931    2      1      

Converged after 30 iterations.

Dipole moment: (-53.258112, -47.106941, -0.665757) |e|*Ang

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

Kinetic:       +676.642187
Potential:     -834.110653
External:        +0.000000
XC:            -495.977417
Entropy (-ST):   -0.514236
Local:          +32.152069
--------------------------
Free energy:   -621.808049
Extrapolated:  -621.550931

Fermi level: -7.36848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.54296    0.18918
  0   298     -7.42435    0.14137
  0   299     -7.23764    0.04728
  0   300     -6.21743    0.00000

  1   297     -7.53050    0.37104
  1   298     -7.49335    0.34537
  1   299     -7.29483    0.14390
  1   300     -5.98963    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00030    1.97344
  1 Ti   -0.00000    0.00069   -3.00865
  2 Ti    0.00000   -0.00089    3.24880
  3 O    -2.34094   -0.00016   -1.02090
  4 O     2.34094   -0.00016   -1.02090
  5 O     0.00000   -0.00707    0.67183
  6 O    -0.00000    0.00267   -1.95056
  7 Ti    0.00000   -0.00198    2.35749
  8 Ti   -0.00000    0.09744   -0.25034
  9 O    -0.65186    0.00937   -0.08741
 10 O     0.65186    0.00937   -0.08741
 11 O    -0.00000    0.01649   -1.23316
 12 O    -0.00000    0.00551    0.00036
 13 Ti   -0.00000    0.01075    0.02068
 14 Ti    0.00000   -0.04677    0.00860
 15 O     0.02281    0.01073   -0.01091
 16 O    -0.02281    0.01073   -0.01091
 17 O    -0.00000    0.01471   -0.05579
 18 O    -0.00000    0.02430   -0.00641
 19 Ti   -0.00000    0.00322   -0.01997
 20 Ti   -0.00000    0.05272    0.06862
 21 O     0.00862   -0.00089    0.04208
 22 O    -0.00862   -0.00089    0.04208
 23 O     0.00000   -0.01294    0.03129
 24 O    -0.00000    0.00095    1.97095
 25 Ti   -0.00000    0.00099   -2.99187
 26 Ti    0.00000   -0.00003    3.24748
 27 O    -2.34055    0.00040   -1.02062
 28 O     2.34055    0.00040   -1.02062
 29 O    -0.00000    0.00565    0.64956
 30 O    -0.00000    0.00277   -1.94894
 31 Ti   -0.00000    0.01130    2.37312
 32 Ti    0.00000   -0.03503   -0.23704
 33 O    -0.68653    0.00334   -0.06522
 34 O     0.68653    0.00334   -0.06522
 35 O    -0.00000    0.02476   -1.22805
 36 O     0.00000   -0.01809    0.00181
 37 Ti    0.00000   -0.00364    0.02524
 38 Ti   -0.00000    0.01259    0.01867
 39 O    -0.00416   -0.00151   -0.00616
 40 O     0.00416   -0.00151   -0.00616
 41 O     0.00000   -0.01266   -0.01498
 42 O     0.00000   -0.01145   -0.01069
 43 Ti   -0.00000    0.01978   -0.04210
 44 Ti   -0.00000    0.10255   -0.21788
 45 O     0.06438    0.04245   -0.04264
 46 O    -0.06438    0.04245   -0.04264
 47 O    -0.00000    0.00061    0.00212
 48 O    -0.00000    0.00088    1.97401
 49 Ti    0.00000   -0.00325   -2.99486
 50 Ti   -0.00000    0.00149    3.24803
 51 O    -2.34055   -0.00014   -1.02050
 52 O     2.34055   -0.00014   -1.02050
 53 O    -0.00000    0.01520    0.67564
 54 O    -0.00000    0.00038   -1.94974
 55 Ti    0.00000   -0.00451    2.37479
 56 Ti    0.00000   -0.05889   -0.31505
 57 O    -0.68967    0.02771   -0.05696
 58 O     0.68967    0.02771   -0.05696
 59 O    -0.00000    0.04106   -1.25221
 60 O    -0.00000    0.02348   -0.00484
 61 Ti   -0.00000    0.00211    0.01385
 62 Ti   -0.00000    0.02143   -0.03006
 63 O     0.01486    0.01689   -0.00396
 64 O    -0.01486    0.01689   -0.00396
 65 O     0.00000   -0.01024    0.01845
 66 O     0.00000   -0.02003   -0.01073
 67 Ti    0.00000   -0.00692   -0.01082
 68 Ti    0.00000   -0.00450   -0.00194
 69 O     0.02738    0.00006   -0.04274
 70 O    -0.02738    0.00006   -0.04274
 71 O    -0.00000    0.01323   -0.01039
 72 O     0.00000   -0.12534    0.77077
 73 N    -0.00000    0.30232   -0.15450
 74 O     0.00000   -0.09927    0.18541
 75 N     0.00000   -0.32573   -0.43450

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O                     
                N O               
          OTi   N   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    1.620931   26.248910    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.582535   25.071114    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.585377   23.630683    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.605273   23.938075    ( 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  15:39:54  -2.21   +inf  -621.559322    4      1      
iter:   2  15:41:34  -2.79  -3.32  -621.574578    3      1      
iter:   3  15:43:14  -3.14  -3.23  -621.559794    3      1      
iter:   4  15:44:54  -3.38  -3.66  -621.560638    3      1      
iter:   5  15:46:34  -3.15  -3.67  -621.565368    3      1      
iter:   6  15:48:14  -2.50  -3.66  -621.559992    5      1      
iter:   7  15:49:55  -3.04  -3.73  -621.559733    3      1      
iter:   8  15:51:37  -3.11  -3.79  -621.561512    3      1      
iter:   9  15:53:17  -3.16  -3.72  -621.561931    3      1      
iter:  10  15:54:58  -3.82  -3.76  -621.559746    3      1      
iter:  11  15:56:38  -4.11  -3.84  -621.556742    3      1      
iter:  12  15:58:19  -4.06  -3.89  -621.556035    3      1      
iter:  13  15:59:59  -3.38  -3.93  -621.555238    4      1      
iter:  14  16:01:40  -4.03  -4.20  -621.555651    3      1      
iter:  15  16:03:19  -4.26  -4.29  -621.555725    3      1      
iter:  16  16:04:59  -5.18  -4.39  -621.556175    3      1      
iter:  17  16:06:39  -5.27  -4.26  -621.556058    3      1      
iter:  18  16:08:19  -4.67  -4.29  -621.556000    3      1      
iter:  19  16:09:58  -5.26  -4.39  -621.555727    2      1      
iter:  20  16:11:39  -4.88  -4.71  -621.555693    3      1      
iter:  21  16:13:19  -5.07  -4.81  -621.555693    2      1      
iter:  22  16:14:58  -5.65  -4.94  -621.555768    2      1      
iter:  23  16:16:39  -6.21  -4.96  -621.555641    3      1      
iter:  24  16:18:19  -6.47  -5.06  -621.555683    2      1      
iter:  25  16:20:00  -6.44  -5.16  -621.555677    2      1      
iter:  26  16:21:40  -6.60  -5.21  -621.555684    2      1      
iter:  27  16:23:20  -6.72  -5.31  -621.555693    2      1      
iter:  28  16:25:02  -6.56  -5.44  -621.555685    2      1      
iter:  29  16:26:42  -7.45  -5.42  -621.555736    2      1      

Converged after 29 iterations.

Dipole moment: (-53.258214, -47.098829, -0.668524) |e|*Ang

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

Kinetic:       +676.319337
Potential:     -833.861155
External:        +0.000000
XC:            -495.907635
Entropy (-ST):   -0.514500
Local:          +32.150966
--------------------------
Free energy:   -621.812986
Extrapolated:  -621.555736

Fermi level: -7.37089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.54550    0.18921
  0   298     -7.42711    0.14155
  0   299     -7.24036    0.04740
  0   300     -6.22001    0.00000

  1   297     -7.53301    0.37110
  1   298     -7.49598    0.34554
  1   299     -7.29757    0.14422
  1   300     -5.99221    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00029    1.97377
  1 Ti   -0.00000    0.00068   -3.00877
  2 Ti    0.00000   -0.00089    3.24881
  3 O    -2.34096   -0.00016   -1.02072
  4 O     2.34096   -0.00016   -1.02072
  5 O     0.00000   -0.00707    0.67208
  6 O    -0.00000    0.00266   -1.95066
  7 Ti    0.00000   -0.00199    2.35759
  8 Ti   -0.00000    0.09743   -0.25057
  9 O    -0.65196    0.00937   -0.08736
 10 O     0.65196    0.00937   -0.08736
 11 O    -0.00000    0.01649   -1.23328
 12 O    -0.00000    0.00548    0.00120
 13 Ti   -0.00000    0.00953    0.01971
 14 Ti    0.00000   -0.04679    0.00832
 15 O     0.02317    0.01103   -0.01084
 16 O    -0.02317    0.01103   -0.01084
 17 O    -0.00000    0.01569   -0.05010
 18 O    -0.00000    0.02497   -0.00587
 19 Ti   -0.00000    0.00322   -0.01709
 20 Ti   -0.00000    0.04236    0.05311
 21 O     0.00602    0.00174    0.04173
 22 O    -0.00602    0.00174    0.04173
 23 O     0.00000   -0.01088    0.02838
 24 O    -0.00000    0.00095    1.97129
 25 Ti   -0.00000    0.00100   -2.99201
 26 Ti    0.00000   -0.00002    3.24749
 27 O    -2.34057    0.00040   -1.02044
 28 O     2.34057    0.00040   -1.02044
 29 O    -0.00000    0.00565    0.64982
 30 O    -0.00000    0.00277   -1.94903
 31 Ti   -0.00000    0.01128    2.37321
 32 Ti    0.00000   -0.03502   -0.23723
 33 O    -0.68663    0.00334   -0.06516
 34 O     0.68663    0.00334   -0.06516
 35 O    -0.00000    0.02474   -1.22816
 36 O     0.00000   -0.01826    0.00255
 37 Ti    0.00000   -0.00260    0.02347
 38 Ti   -0.00000    0.01295    0.01939
 39 O    -0.00370   -0.00181   -0.00603
 40 O     0.00370   -0.00181   -0.00603
 41 O     0.00000   -0.01312   -0.01318
 42 O     0.00000   -0.01196   -0.01040
 43 Ti   -0.00000    0.01831   -0.03928
 44 Ti   -0.00000    0.09361   -0.14739
 45 O     0.05534    0.04301   -0.03662
 46 O    -0.05534    0.04301   -0.03662
 47 O    -0.00000    0.00044    0.00145
 48 O    -0.00000    0.00088    1.97433
 49 Ti    0.00000   -0.00324   -2.99497
 50 Ti   -0.00000    0.00150    3.24805
 51 O    -2.34057   -0.00014   -1.02033
 52 O     2.34057   -0.00014   -1.02033
 53 O    -0.00000    0.01520    0.67586
 54 O    -0.00000    0.00039   -1.94982
 55 Ti    0.00000   -0.00447    2.37489
 56 Ti    0.00000   -0.05888   -0.31522
 57 O    -0.68976    0.02771   -0.05690
 58 O     0.68976    0.02771   -0.05690
 59 O    -0.00000    0.04109   -1.25230
 60 O    -0.00000    0.02375   -0.00433
 61 Ti   -0.00000    0.00261    0.01338
 62 Ti   -0.00000    0.02112   -0.02917
 63 O     0.01524    0.01686   -0.00396
 64 O    -0.01524    0.01686   -0.00396
 65 O     0.00000   -0.01030    0.01962
 66 O     0.00000   -0.02028   -0.01090
 67 Ti    0.00000   -0.00494   -0.01021
 68 Ti    0.00000    0.00032   -0.00267
 69 O     0.02103   -0.00712   -0.03545
 70 O    -0.02103   -0.00712   -0.03545
 71 O    -0.00000    0.01166   -0.01161
 72 O     0.00000   -0.08850    0.77837
 73 N    -0.00000    0.29084   -0.23017
 74 O     0.00000   -0.05294    0.09089
 75 N     0.00000   -0.30926   -0.37875

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O                     
                N O               
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O     O    Ti   O         
          TiO   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    1.646216   26.268347    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.587944   25.091305    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.576485   23.634596    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.592470   23.957891    ( 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  16:49:54  -2.11   +inf  -621.566547    4      1      
iter:   2  16:51:34  -2.68  -3.22  -621.590116    3      1      
iter:   3  16:53:14  -3.01  -3.11  -621.567418    3      1      
iter:   4  16:54:54  -3.22  -3.60  -621.568792    2      1      
iter:   5  16:56:34  -3.50  -3.57  -621.568317    3      1      
iter:   6  16:58:15  -3.49  -3.68  -621.560581    4      1      
iter:   7  16:59:56  -3.76  -3.79  -621.560813    3      1      
iter:   8  17:01:37  -3.57  -3.87  -621.559555    3      1      
iter:   9  17:03:17  -3.15  -3.91  -621.560166    3      1      
iter:  10  17:04:58  -3.66  -4.12  -621.560009    3      1      
iter:  11  17:06:39  -3.98  -4.18  -621.560749    3      1      
iter:  12  17:08:19  -4.38  -4.23  -621.560629    2      1      
iter:  13  17:09:59  -4.44  -4.30  -621.560512    2      1      
iter:  14  17:11:40  -4.74  -4.40  -621.560459    2      1      
iter:  15  17:13:20  -5.12  -4.39  -621.560416    2      1      
iter:  16  17:15:13  -5.45  -4.39  -621.560328    3      1      
iter:  17  17:16:54  -5.16  -4.43  -621.560543    3      1      
iter:  18  17:18:34  -5.08  -4.51  -621.560342    2      1      
iter:  19  17:20:14  -5.80  -4.48  -621.560166    3      1      
iter:  20  17:21:54  -5.18  -4.48  -621.560560    3      1      
iter:  21  17:23:35  -6.12  -4.68  -621.560516    3      1      
iter:  22  17:25:16  -5.86  -4.80  -621.560480    3      1      
iter:  23  17:26:57  -6.66  -4.92  -621.560453    2      1      
iter:  24  17:28:38  -6.37  -4.94  -621.560663    2      1      
iter:  25  17:30:16  -6.57  -4.93  -621.560539    2      1      
iter:  26  17:31:49  -6.58  -5.23  -621.560525    2      1      
iter:  27  17:33:23  -7.29  -5.33  -621.560527    2      1      
iter:  28  17:34:57  -7.25  -5.37  -621.560501    2      1      
iter:  29  17:36:32  -6.79  -5.52  -621.560511    2      1      
iter:  30  17:38:06  -7.51  -5.52  -621.560489    2      1      

Converged after 30 iterations.

Dipole moment: (-53.258363, -47.091046, -0.671878) |e|*Ang

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

Kinetic:       +675.931462
Potential:     -833.560079
External:        +0.000000
XC:            -495.826351
Entropy (-ST):   -0.515109
Local:          +32.152034
--------------------------
Free energy:   -621.818043
Extrapolated:  -621.560489

Fermi level: -7.37427

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -7.54865    0.18915
  0   298     -7.43129    0.14196
  0   299     -7.24431    0.04760
  0   300     -6.22316    0.00000

  1   297     -7.53668    0.37127
  1   298     -7.49986    0.34592
  1   299     -7.30155    0.14480
  1   300     -5.99536    0.00000



Forces in eV/Ang:
  0 O     0.00000   -0.00030    1.97330
  1 Ti   -0.00000    0.00067   -3.00919
  2 Ti    0.00000   -0.00089    3.24853
  3 O    -2.34088   -0.00016   -1.02082
  4 O     2.34088   -0.00016   -1.02082
  5 O     0.00000   -0.00706    0.67214
  6 O    -0.00000    0.00267   -1.95047
  7 Ti    0.00000   -0.00194    2.35758
  8 Ti   -0.00000    0.09741   -0.25116
  9 O    -0.65202    0.00937   -0.08727
 10 O     0.65202    0.00937   -0.08727
 11 O    -0.00000    0.01651   -1.23325
 12 O    -0.00000    0.00545    0.00217
 13 Ti   -0.00000    0.00816    0.01784
 14 Ti    0.00000   -0.04692    0.00712
 15 O     0.02362    0.01141   -0.01095
 16 O    -0.02362    0.01141   -0.01095
 17 O    -0.00000    0.01681   -0.04331
 18 O    -0.00000    0.02580   -0.00502
 19 Ti   -0.00000    0.00275   -0.01392
 20 Ti   -0.00000    0.02984    0.03502
 21 O     0.00221    0.00518    0.04188
 22 O    -0.00221    0.00518    0.04188
 23 O     0.00000   -0.00827    0.02441
 24 O    -0.00000    0.00095    1.97079
 25 Ti   -0.00000    0.00101   -2.99244
 26 Ti    0.00000   -0.00003    3.24720
 27 O    -2.34049    0.00040   -1.02054
 28 O     2.34049    0.00040   -1.02054
 29 O    -0.00000    0.00564    0.64987
 30 O    -0.00000    0.00279   -1.94884
 31 Ti   -0.00000    0.01124    2.37320
 32 Ti    0.00000   -0.03506   -0.23783
 33 O    -0.68668    0.00335   -0.06507
 34 O     0.68668    0.00335   -0.06507
 35 O    -0.00000    0.02473   -1.22818
 36 O     0.00000   -0.01854    0.00345
 37 Ti    0.00000   -0.00164    0.02045
 38 Ti   -0.00000    0.01329    0.01943
 39 O    -0.00310   -0.00215   -0.00611
 40 O     0.00310   -0.00215   -0.00611
 41 O     0.00000   -0.01376   -0.01052
 42 O     0.00000   -0.01272   -0.00992
 43 Ti   -0.00000    0.01736   -0.03555
 44 Ti   -0.00000    0.08284   -0.04972
 45 O     0.04343    0.04549   -0.02920
 46 O    -0.04343    0.04549   -0.02920
 47 O     0.00000   -0.00024    0.00073
 48 O    -0.00000    0.00089    1.97386
 49 Ti    0.00000   -0.00324   -2.99541
 50 Ti   -0.00000    0.00149    3.24776
 51 O    -2.34049   -0.00014   -1.02042
 52 O     2.34049   -0.00014   -1.02042
 53 O    -0.00000    0.01520    0.67589
 54 O    -0.00000    0.00037   -1.94964
 55 Ti    0.00000   -0.00449    2.37484
 56 Ti    0.00000   -0.05883   -0.31577
 57 O    -0.68980    0.02769   -0.05683
 58 O     0.68980    0.02769   -0.05683
 59 O    -0.00000    0.04109   -1.25236
 60 O    -0.00000    0.02411   -0.00369
 61 Ti   -0.00000    0.00336    0.01185
 62 Ti   -0.00000    0.02095   -0.02881
 63 O     0.01568    0.01678   -0.00416
 64 O    -0.01568    0.01678   -0.00416
 65 O     0.00000   -0.01036    0.02164
 66 O     0.00000   -0.02052   -0.01079
 67 Ti    0.00000   -0.00281   -0.00916
 68 Ti   -0.00000    0.00670   -0.00443
 69 O     0.01184   -0.01756   -0.02667
 70 O    -0.01184   -0.01756   -0.02667
 71 O    -0.00000    0.00991   -0.01393
 72 O     0.00000   -0.11040    0.76418
 73 N    -0.00000    0.30709   -0.30619
 74 O    -0.00000    0.00158   -0.00020
 75 N     0.00000   -0.37750   -0.39548

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                O                 
            O                     
                N O               
          OTi   N   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    1.669090   26.288547    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    1.594366   25.111686    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.567839   23.639104    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    1.578418   23.977128    ( 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  17:41:54  -2.12   +inf  -621.578208    5      1      
iter:   2  17:43:35  -2.66  -3.10  -621.606702    3      1      
iter:   3  17:45:15  -3.01  -3.01  -621.572432    4      1      
iter:   4  17:46:54  -3.27  -3.57  -621.573036    3      1      
iter:   5  17:48:35  -2.85  -3.60  -621.581127    3      1      
iter:   6  17:50:15  -2.58  -3.51  -621.563770    5      1      
iter:   7  17:51:56  -2.98  -3.84  -621.564009    3      1      
iter:   8  17:53:37  -3.38  -4.01  -621.565041    3      1      
iter:   9  17:55:18  -3.77  -4.01  -621.564816    3      1      
iter:  10  17:56:58  -3.70  -4.06  -621.565023    3      1      
iter:  11  17:58:39  -3.18  -4.01  -621.567425    3      1      
iter:  12  18:00:19  -2.85  -3.84  -621.569935    4      1      
iter:  13  18:01:59  -3.73  -3.77  -621.564389    4      1      
iter:  14  18:03:40  -3.33  -3.95  -621.563692    3      1      
iter:  15  18:05:20  -3.47  -4.04  -621.565002    3      1      
iter:  16  18:07:00  -4.48  -4.23  -621.564289    3      1      
iter:  17  18:08:41  -4.32  -4.35  -621.564600    3      1      
iter:  18  18:10:20  -3.90  -4.50  -621.564588    3      1      
iter:  19  18:12:00  -4.45  -4.53  -621.564683    2      1      
iter:  20  18:13:40  -4.00  -4.53  -621.564976    3      1      
iter:  21  18:15:20  -4.64  -4.38  -621.564967    3      1      
iter:  22  18:17:00  -5.17  -4.37  -621.564855    3      1      
iter:  23  18:18:41  -5.26  -4.46  -621.564782    3      1      
iter:  24  18:20:21  -4.76  -4.54  -621.564670    3      1      
iter:  25  18:22:01  -4.79  -4.73  -621.564619    2      1      
iter:  26  18:23:42  -5.45  -4.73  -621.564789    3      1      
iter:  27  18:25:22  -5.45  -4.74  -621.564483    2      1      
iter:  28  18:27:02  -6.19  -4.74  -621.564698    3      1      
iter:  29  18:28:43  -6.17  -4.90  -621.564663    3      1      
iter:  30  18:30:23  -6.38  -5.08  -621.564736    3      1      
iter:  31  18:32:02  -6.74  -5.00  -621.564747    2      1      
iter:  32  18:33:36  -6.40  -5.08  -621.564691    2      1      
iter:  33  18:35:10  -6.77  -5.29  -621.564667    3      1      
