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

User:   hao@node429.cluster
Date:   Thu May  6 10:31:20 2021
Arch:   x86_64
Pid:    8814
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: 136.60 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

                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.475381   16.691175    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.014278   17.880079    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.465236   18.141836    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303444   -0.012490   17.993516    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253905   -0.012490   17.993516    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.477084   19.298423    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.480482   20.012908    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.029063   21.544127    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.465665   21.123038    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506732   -0.024069   21.480202    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050617   -0.024069   21.480202    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.467904   22.624634    ( 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    4.459721   16.692435    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.970867   17.882767    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.448658   18.143280    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303354    2.968841   17.994850    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253995    2.968841   17.994850    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.457282   19.302690    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.459964   20.012939    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.953116   21.535469    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.451598   21.134936    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507027    2.955059   21.495929    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050322    2.955059   21.495929    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.447337   22.620967    ( 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    7.438221   16.692519    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.949817   17.886529    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.430539   18.146229    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302736    5.950977   17.996322    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254614    5.950977   17.996322    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.440965   19.300289    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.444251   20.012860    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.933843   21.544822    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.430663   21.127852    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509023    5.939344   21.477041    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048326    5.939344   21.477041    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.431717   22.622261    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.049433   25.810141    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.103606   25.215624    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.370208   24.765595    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.319065   25.376687    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:34:50  +0.74   +inf  -738.993632    4      1      
iter:   2  10:37:26  -0.12  -0.89  -699.507195    4      1      
iter:   3  10:40:02  +0.85  -0.94  -625.920302    34     1      
iter:   4  10:42:37  +0.26  -1.22  -621.136657    35     1      
iter:   5  10:45:13  -0.22  -1.35  -625.973582    7      1      
iter:   6  10:47:47  -0.13  -1.28  -643.985168    4      1      
iter:   7  10:50:22  -0.34  -1.20  -634.585781    35     1      
iter:   8  10:52:56  -0.43  -1.43  -625.821318    33     1      
iter:   9  10:55:31  -0.86  -1.47  -622.653185    28     1      
iter:  10  10:58:05  -0.88  -1.46  -622.921670    4      1      
iter:  11  11:00:40  -1.02  -1.56  -624.928371    34     1      
iter:  12  11:03:16  -1.21  -1.82  -624.872902    5      1      
iter:  13  11:05:51  -1.07  -1.96  -622.509564    31     1      
iter:  14  11:08:26  -1.35  -2.10  -622.464625    4      1      
iter:  15  11:11:01  -1.56  -2.11  -622.238386    5      1      
iter:  16  11:13:37  -1.91  -2.20  -622.302766    4      1      
iter:  17  11:16:12  -2.18  -2.30  -622.301828    2      1      
iter:  18  11:18:47  -2.55  -2.38  -622.307818    2      1      
iter:  19  11:21:22  -2.87  -2.40  -622.295225    2      1      
iter:  20  11:23:57  -2.16  -2.43  -622.262084    6      1      
iter:  21  11:26:31  -2.69  -2.76  -622.241111    3      1      
iter:  22  11:29:06  -2.97  -2.83  -622.220303    2      1      
iter:  23  11:31:41  -3.23  -2.96  -622.216669    3      1      
iter:  24  11:34:15  -3.24  -3.05  -622.214691    2      1      
iter:  25  11:36:51  -3.51  -3.20  -622.214642    2      1      
iter:  26  11:39:26  -3.89  -3.33  -622.214461    2      1      
iter:  27  11:42:03  -4.13  -3.60  -622.214726    2      1      
iter:  28  11:44:39  -4.54  -3.70  -622.214662    2      1      
iter:  29  11:47:15  -4.70  -3.74  -622.214458    2      1      
iter:  30  11:49:51  -4.92  -3.98  -622.214533    2      1      
iter:  31  11:52:26  -5.30  -4.07  -622.214496    1      1      
iter:  32  11:55:01  -5.23  -4.12  -622.214418    2      1      
iter:  33  11:57:35  -5.58  -4.21  -622.214486    2      1      
iter:  34  12:00:10  -5.84  -4.30  -622.214480    1      1      
iter:  35  12:02:45  -5.85  -4.33  -622.214460    2      1      
iter:  36  12:05:20  -6.18  -4.36  -622.214470    2      1      
iter:  37  12:07:55  -6.33  -4.39  -622.214461    2      1      
iter:  38  12:10:31  -6.37  -4.53  -622.214446    2      1      
iter:  39  12:13:06  -6.43  -4.71  -622.214478    2      1      
iter:  40  12:15:42  -6.91  -5.04  -622.214472    1      1      
iter:  41  12:18:18  -7.00  -5.13  -622.214466    1      1      
iter:  42  12:20:54  -7.21  -5.19  -622.214474    2      1      
iter:  43  12:23:30  -7.13  -5.28  -622.214468    1      1      
iter:  44  12:26:05  -7.57  -5.53  -622.214469    1      1      

Converged after 44 iterations.

Dipole moment: (-53.310048, -32.005294, 0.229603) |e|*Ang

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

Kinetic:       +666.633348
Potential:     -823.184424
External:        +0.000000
XC:            -497.879857
Entropy (-ST):   -0.007337
Local:          +32.220132
--------------------------
Free energy:   -622.218138
Extrapolated:  -622.214469

Fermi level: -6.03930

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.74805    0.22204
  0   298     -6.72307    0.22198
  0   299     -5.53439    0.00142
  0   300     -5.31249    0.00015

  1   297     -6.74842    0.44407
  1   298     -6.74728    0.44407
  1   299     -5.30777    0.00030
  1   300     -5.30407    0.00028



Forces in eV/Ang:
  0 O     0.00000   -0.00028    2.34670
  1 Ti   -0.00000    0.00109   -3.82884
  2 Ti    0.00000   -0.00018    2.91162
  3 O    -2.48715    0.00016   -0.91288
  4 O     2.48715    0.00016   -0.91288
  5 O     0.00000   -0.00268    1.60177
  6 O     0.00000   -0.00020   -1.46837
  7 Ti    0.00000   -0.01420    1.98978
  8 Ti    0.00000   -0.00405   -1.58628
  9 O    -0.97591   -0.01156    0.25292
 10 O     0.97591   -0.01156    0.25292
 11 O     0.00000   -0.01868   -0.84914
 12 O     0.00000   -0.00732   -0.00747
 13 Ti    0.00000   -0.01270    0.01565
 14 Ti   -0.00000    0.00638    0.00941
 15 O     0.01270   -0.00168   -0.00094
 16 O    -0.01270   -0.00168   -0.00094
 17 O    -0.00000    0.01286    0.00083
 18 O     0.00000   -0.02490    0.02023
 19 Ti    0.00000   -0.04763   -0.00705
 20 Ti   -0.00000    0.00644    0.01428
 21 O     0.00292   -0.01164    0.02408
 22 O    -0.00292   -0.01164    0.02408
 23 O     0.00000   -0.00989   -0.00296
 24 O     0.00000   -0.00029    2.34694
 25 Ti    0.00000   -0.00075   -3.82912
 26 Ti   -0.00000    0.00000    2.91203
 27 O    -2.48713   -0.00011   -0.91290
 28 O     2.48713   -0.00011   -0.91290
 29 O     0.00000   -0.00274    1.60529
 30 O     0.00000   -0.00388   -1.46930
 31 Ti   -0.00000    0.00236    1.98328
 32 Ti   -0.00000    0.00213   -1.59267
 33 O    -0.97455   -0.00863    0.25370
 34 O     0.97455   -0.00863    0.25370
 35 O     0.00000   -0.02451   -0.85085
 36 O     0.00000   -0.03184   -0.00375
 37 Ti    0.00000   -0.02804    0.01968
 38 Ti    0.00000   -0.01396    0.00333
 39 O     0.01464    0.00154   -0.01214
 40 O    -0.01464    0.00154   -0.01214
 41 O    -0.00000    0.00535    0.02589
 42 O     0.00000   -0.01295    0.02866
 43 Ti    0.00000   -0.05105    0.01498
 44 Ti    0.00000   -0.01796    0.02885
 45 O    -0.01246   -0.00385   -0.00795
 46 O     0.01246   -0.00385   -0.00795
 47 O     0.00000   -0.03016   -0.00137
 48 O     0.00000   -0.00054    2.34685
 49 Ti   -0.00000    0.00086   -3.82932
 50 Ti    0.00000   -0.00010    2.91245
 51 O    -2.48703   -0.00022   -0.91285
 52 O     2.48703   -0.00022   -0.91285
 53 O     0.00000   -0.00317    1.60418
 54 O     0.00000   -0.00108   -1.47062
 55 Ti   -0.00000    0.00908    1.99236
 56 Ti    0.00000   -0.00712   -1.58741
 57 O    -0.97629   -0.01200    0.25090
 58 O     0.97629   -0.01200    0.25090
 59 O     0.00000   -0.02258   -0.86650
 60 O     0.00000   -0.00315   -0.01010
 61 Ti    0.00000   -0.00243    0.00665
 62 Ti    0.00000   -0.00563    0.00970
 63 O     0.01897   -0.00533   -0.00836
 64 O    -0.01897   -0.00533   -0.00836
 65 O    -0.00000    0.01859    0.00018
 66 O     0.00000   -0.00962    0.02046
 67 Ti    0.00000   -0.03612   -0.00564
 68 Ti    0.00000   -0.00922    0.01529
 69 O    -0.02384   -0.01046    0.00520
 70 O     0.02384   -0.01046    0.00520
 71 O     0.00000   -0.00497    0.00397
 72 O     0.00000   -0.42126    0.19265
 73 N    -0.00000    0.37884   -0.04189
 74 O    -0.00000    0.28069   -0.10772
 75 N     0.00000   -0.26347    0.04404

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.475280   16.691067    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.014451   17.880305    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.465327   18.141970    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303626   -0.012508   17.993501    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253724   -0.012508   17.993501    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.477269   19.298436    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.480127   20.013197    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.029734   21.544025    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.465765   21.123245    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506773   -0.024229   21.480542    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050576   -0.024229   21.480542    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.467769   22.624591    ( 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    4.459270   16.692378    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.970473   17.883045    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.448462   18.143326    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303564    2.968868   17.994676    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253786    2.968868   17.994676    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.457366   19.303054    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.459781   20.013349    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.952396   21.535683    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.451350   21.135341    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506849    2.955013   21.495822    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050500    2.955013   21.495822    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.446915   22.620946    ( 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    7.438181   16.692375    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.949789   17.886619    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.430462   18.146367    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303007    5.950907   17.996202    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254343    5.950907   17.996202    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.441237   19.300289    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.444115   20.013149    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.933335   21.544740    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.430539   21.128069    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508682    5.939201   21.477115    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048668    5.939201   21.477115    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.431651   22.622315    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.043420   25.812943    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.108961   25.214926    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.374272   24.764275    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.315432   25.377728    ( 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  14:32:38  -2.85   +inf  -622.225141    4      1      
iter:   2  14:35:15  -3.46  -3.40  -622.222800    2      1      
iter:   3  14:37:52  -3.43  -3.46  -622.216869    3      1      
iter:   4  14:40:28  -4.14  -3.69  -622.217309    2      1      
iter:   5  14:43:03  -4.02  -3.76  -622.215632    3      1      
iter:   6  14:45:39  -4.01  -3.89  -622.215033    2      1      
iter:   7  14:48:14  -4.52  -3.94  -622.214664    1      1      
iter:   8  14:50:49  -4.54  -4.12  -622.214585    2      1      
iter:   9  14:53:25  -5.23  -4.21  -622.214621    2      1      
iter:  10  14:56:02  -5.37  -4.38  -622.214603    1      1      
iter:  11  14:58:39  -5.91  -4.53  -622.214591    2      1      
iter:  12  15:01:15  -6.05  -4.57  -622.214587    1      1      
iter:  13  15:03:52  -6.33  -4.65  -622.214590    2      1      
iter:  14  15:06:29  -6.51  -4.85  -622.214583    1      1      
iter:  15  15:09:06  -6.90  -4.91  -622.214582    1      1      
iter:  16  15:11:42  -7.00  -4.98  -622.214582    2      1      
iter:  17  15:14:17  -7.27  -5.40  -622.214579    1      1      
iter:  18  15:16:53  -7.66  -5.48  -622.214579    1      1      

Converged after 18 iterations.

Dipole moment: (-53.310231, -31.938521, 0.225476) |e|*Ang

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

Kinetic:       +665.529334
Potential:     -822.345366
External:        +0.000000
XC:            -497.616582
Entropy (-ST):   -0.006724
Local:          +32.221397
--------------------------
Free energy:   -622.217941
Extrapolated:  -622.214579

Fermi level: -6.05379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.82083    0.22212
  0   298     -6.72699    0.22196
  0   299     -5.53838    0.00128
  0   300     -5.31703    0.00014

  1   297     -6.80047    0.44419
  1   298     -6.75231    0.44403
  1   299     -5.31160    0.00027
  1   300     -5.30806    0.00026



Forces in eV/Ang:
  0 O     0.00000   -0.00030    2.34687
  1 Ti   -0.00000    0.00114   -3.82746
  2 Ti    0.00000   -0.00017    2.91182
  3 O    -2.48706    0.00014   -0.91290
  4 O     2.48706    0.00014   -0.91290
  5 O     0.00000   -0.00273    1.60069
  6 O     0.00000   -0.00023   -1.46923
  7 Ti    0.00000   -0.01409    1.99001
  8 Ti    0.00000   -0.00376   -1.58413
  9 O    -0.97525   -0.01168    0.25235
 10 O     0.97525   -0.01168    0.25235
 11 O     0.00000   -0.01874   -0.84798
 12 O     0.00000   -0.00705   -0.00544
 13 Ti    0.00000   -0.01304    0.01130
 14 Ti   -0.00000    0.00276    0.00928
 15 O     0.00584   -0.00149    0.00023
 16 O    -0.00584   -0.00149    0.00023
 17 O    -0.00000    0.00856    0.00299
 18 O     0.00000   -0.01981    0.01035
 19 Ti    0.00000   -0.04362   -0.00433
 20 Ti    0.00000   -0.00098    0.01186
 21 O     0.00241   -0.01022    0.02137
 22 O    -0.00241   -0.01022    0.02137
 23 O     0.00000   -0.01215   -0.00280
 24 O     0.00000   -0.00028    2.34710
 25 Ti    0.00000   -0.00071   -3.82768
 26 Ti    0.00000   -0.00001    2.91221
 27 O    -2.48705   -0.00010   -0.91292
 28 O     2.48705   -0.00010   -0.91292
 29 O     0.00000   -0.00279    1.60413
 30 O     0.00000   -0.00382   -1.47010
 31 Ti   -0.00000    0.00214    1.98328
 32 Ti   -0.00000    0.00163   -1.58913
 33 O    -0.97371   -0.00887    0.25289
 34 O     0.97371   -0.00887    0.25289
 35 O     0.00000   -0.02450   -0.84938
 36 O     0.00000   -0.02651   -0.00166
 37 Ti    0.00000   -0.02285    0.01425
 38 Ti    0.00000   -0.01134    0.00527
 39 O     0.00645    0.00136   -0.00964
 40 O    -0.00645    0.00136   -0.00964
 41 O    -0.00000    0.00246    0.02116
 42 O     0.00000   -0.00846    0.01503
 43 Ti    0.00000   -0.04645    0.01222
 44 Ti    0.00000   -0.01278    0.02107
 45 O    -0.00594   -0.00739   -0.00588
 46 O     0.00594   -0.00739   -0.00588
 47 O     0.00000   -0.02773   -0.00338
 48 O     0.00000   -0.00054    2.34702
 49 Ti   -0.00000    0.00080   -3.82794
 50 Ti    0.00000   -0.00010    2.91261
 51 O    -2.48695   -0.00021   -0.91286
 52 O     2.48695   -0.00021   -0.91286
 53 O     0.00000   -0.00318    1.60317
 54 O     0.00000   -0.00113   -1.47142
 55 Ti   -0.00000    0.00917    1.99244
 56 Ti    0.00000   -0.00699   -1.58576
 57 O    -0.97567   -0.01202    0.25051
 58 O     0.97567   -0.01202    0.25051
 59 O     0.00000   -0.02269   -0.86507
 60 O     0.00000   -0.00280   -0.00792
 61 Ti    0.00000   -0.00782    0.00313
 62 Ti    0.00000   -0.00525    0.00707
 63 O     0.01086   -0.00428   -0.00648
 64 O    -0.01086   -0.00428   -0.00648
 65 O    -0.00000    0.01320   -0.00027
 66 O     0.00000   -0.00880    0.01313
 67 Ti    0.00000   -0.03479   -0.00155
 68 Ti    0.00000   -0.00649    0.01440
 69 O    -0.01483   -0.00921    0.00559
 70 O     0.01483   -0.00921    0.00559
 71 O     0.00000   -0.01172   -0.00012
 72 O    -0.00000    0.21591   -0.22278
 73 N     0.00000   -0.61743    0.42775
 74 O     0.00000   -0.10902    0.18193
 75 N    -0.00000    0.50085   -0.32045

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.475086   16.690877    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.014791   17.880699    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.465461   18.142232    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303896   -0.012534   17.993484    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253453   -0.012534   17.993484    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.477584   19.298490    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.479493   20.013644    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.031001   21.543858    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.465876   21.123626    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506847   -0.024520   21.481176    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050503   -0.024520   21.481176    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.467480   22.624507    ( 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    4.458452   16.692289    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.969767   17.883522    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.448109   18.143443    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303873    2.968925   17.994366    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253476    2.968925   17.994366    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.457503   19.303704    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.459478   20.013986    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.951039   21.536072    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.450935   21.136034    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506580    2.954887   21.495644    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050770    2.954887   21.495644    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.446123   22.620878    ( 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    7.438111   16.692116    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.949673   17.886748    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.430316   18.146605    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303438    5.950786   17.995985    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253911    5.950786   17.995985    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.441712   19.300283    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443858   20.013625    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.932354   21.544628    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.430337   21.128485    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508122    5.938938   21.477266    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049228    5.938938   21.477266    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.431443   22.622368    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.039652   25.813243    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.106808   25.219425    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.377393   24.765562    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.318107   25.375541    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:07:47  -3.45   +inf  -622.219112    3      1      
iter:   2  16:10:23  -4.11  -3.81  -622.218870    2      1      
iter:   3  16:12:59  -4.34  -3.86  -622.218146    2      1      
iter:   4  16:15:33  -4.74  -4.07  -622.218127    2      1      
iter:   5  16:18:09  -4.76  -4.12  -622.217940    2      1      
iter:   6  16:20:44  -4.81  -4.24  -622.217789    2      1      
iter:   7  16:23:19  -5.35  -4.34  -622.217736    2      1      
iter:   8  16:25:56  -5.31  -4.47  -622.217691    2      1      
iter:   9  16:28:32  -5.88  -4.54  -622.217709    2      1      
iter:  10  16:31:08  -6.22  -4.76  -622.217698    1      1      
iter:  11  16:33:44  -6.58  -4.91  -622.217694    1      1      
iter:  12  16:36:21  -6.68  -4.95  -622.217693    1      1      
iter:  13  16:38:57  -7.00  -5.06  -622.217698    2      1      
iter:  14  16:41:34  -7.13  -5.28  -622.217698    1      1      
iter:  15  16:44:09  -7.29  -5.32  -622.217697    1      1      
iter:  16  16:46:44  -7.49  -5.36  -622.217696    1      1      

Converged after 16 iterations.

Dipole moment: (-53.310445, -31.811720, 0.228686) |e|*Ang

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

Kinetic:       +665.064227
Potential:     -821.967340
External:        +0.000000
XC:            -497.534041
Entropy (-ST):   -0.006745
Local:          +32.222831
--------------------------
Free energy:   -622.221068
Extrapolated:  -622.217696

Fermi level: -6.05101

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.81769    0.22212
  0   298     -6.72393    0.22196
  0   299     -5.53540    0.00127
  0   300     -5.31809    0.00015

  1   297     -6.79742    0.44419
  1   298     -6.74924    0.44403
  1   299     -5.30879    0.00027
  1   300     -5.30507    0.00026



Forces in eV/Ang:
  0 O     0.00000   -0.00033    2.34653
  1 Ti   -0.00000    0.00120   -3.82711
  2 Ti    0.00000   -0.00015    2.91193
  3 O    -2.48714    0.00012   -0.91284
  4 O     2.48714    0.00012   -0.91284
  5 O     0.00000   -0.00281    1.59997
  6 O     0.00000   -0.00030   -1.46880
  7 Ti    0.00000   -0.01373    1.98867
  8 Ti    0.00000   -0.00328   -1.58333
  9 O    -0.97448   -0.01190    0.25189
 10 O     0.97448   -0.01190    0.25189
 11 O     0.00000   -0.01892   -0.84504
 12 O     0.00000   -0.00629    0.00092
 13 Ti    0.00000   -0.01329    0.00114
 14 Ti    0.00000   -0.00305    0.00474
 15 O    -0.00485   -0.00141    0.00288
 16 O     0.00485   -0.00141    0.00288
 17 O    -0.00000    0.00086    0.00904
 18 O     0.00000   -0.01038   -0.00228
 19 Ti    0.00000   -0.03363   -0.00262
 20 Ti    0.00000   -0.00725    0.00772
 21 O     0.00184   -0.00902    0.02051
 22 O    -0.00184   -0.00902    0.02051
 23 O     0.00000   -0.01897    0.00149
 24 O     0.00000   -0.00027    2.34677
 25 Ti    0.00000   -0.00068   -3.82725
 26 Ti    0.00000   -0.00003    2.91227
 27 O    -2.48714   -0.00009   -0.91287
 28 O     2.48714   -0.00009   -0.91287
 29 O     0.00000   -0.00287    1.60337
 30 O     0.00000   -0.00369   -1.46957
 31 Ti   -0.00000    0.00178    1.98169
 32 Ti   -0.00000    0.00067   -1.58631
 33 O    -0.97268   -0.00926    0.25205
 34 O     0.97268   -0.00926    0.25205
 35 O     0.00000   -0.02440   -0.84605
 36 O     0.00000   -0.01657    0.00459
 37 Ti    0.00000   -0.01477    0.00265
 38 Ti    0.00000   -0.00706    0.00438
 39 O    -0.00624    0.00087   -0.00470
 40 O     0.00624    0.00087   -0.00470
 41 O     0.00000   -0.00207    0.01582
 42 O     0.00000   -0.00027   -0.00384
 43 Ti    0.00000   -0.03752    0.00686
 44 Ti    0.00000   -0.00718    0.00503
 45 O     0.00385   -0.01243   -0.00192
 46 O    -0.00385   -0.01243   -0.00192
 47 O     0.00000   -0.02231   -0.00210
 48 O     0.00000   -0.00056    2.34670
 49 Ti   -0.00000    0.00072   -3.82760
 50 Ti    0.00000   -0.00009    2.91264
 51 O    -2.48703   -0.00020   -0.91280
 52 O     2.48703   -0.00020   -0.91280
 53 O     0.00000   -0.00322    1.60258
 54 O     0.00000   -0.00122   -1.47089
 55 Ti   -0.00000    0.00915    1.99085
 56 Ti    0.00000   -0.00668   -1.58587
 57 O    -0.97500   -0.01212    0.25041
 58 O     0.97500   -0.01212    0.25041
 59 O     0.00000   -0.02288   -0.86144
 60 O     0.00000   -0.00241   -0.00140
 61 Ti    0.00000   -0.01639   -0.00501
 62 Ti    0.00000   -0.00463   -0.00133
 63 O    -0.00176   -0.00238   -0.00269
 64 O     0.00176   -0.00238   -0.00269
 65 O    -0.00000    0.00410    0.00403
 66 O     0.00000   -0.00635    0.00418
 67 Ti    0.00000   -0.03459    0.00189
 68 Ti    0.00000   -0.00424    0.00710
 69 O     0.00007   -0.00634    0.00810
 70 O    -0.00007   -0.00634    0.00810
 71 O     0.00000   -0.02178    0.00028
 72 O    -0.00000    0.23100   -0.15849
 73 N     0.00000   -0.25282    0.28685
 74 O     0.00000   -0.10143    0.09518
 75 N    -0.00000    0.10380   -0.15879

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474237   16.690300    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.016365   17.882037    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.465805   18.143240    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304619   -0.012642   17.993529    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252730   -0.012642   17.993529    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.478670   19.299025    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.477027   20.015068    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.036368   21.543186    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.466068   21.125193    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507158   -0.025790   21.484042    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050191   -0.025790   21.484042    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.465834   22.624311    ( 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    4.455160   16.692166    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.966910   17.885167    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.446692   18.143955    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304680    2.969171   17.993169    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252670    2.969171   17.993169    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.457920   19.306426    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.458476   20.015984    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.945216   21.537613    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.449315   21.138456    ( 0.0000,  0.0000,  0.0000)
  45 O      4.505814    2.954070   21.495027    ( 0.0000,  0.0000,  0.0000)
  46 O      2.051535    2.954070   21.495027    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.442725   22.620607    ( 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    7.437820   16.691225    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.948730   17.886952    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.429671   18.147308    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304812    5.950327   17.995165    ( 0.0000,  0.0000,  0.0000)
  64 O      5.252538    5.950327   17.995165    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.443464   19.300435    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442787   20.015373    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.927859   21.544290    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.429539   21.130075    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506260    5.937864   21.478079    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051089    5.937864   21.478079    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.429998   22.622592    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.028179   25.814109    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.104540   25.237730    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.389016   24.770444    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.319544   25.370162    ( 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  17:13:05  -2.42   +inf  -622.217451    4      1      
iter:   2  17:15:42  -3.07  -3.43  -622.217872    2      1      
iter:   3  17:18:17  -3.29  -3.46  -622.215492    3      1      
iter:   4  17:20:52  -3.51  -3.64  -622.215199    2      1      
iter:   5  17:23:26  -3.70  -3.74  -622.214920    2      1      
iter:   6  17:26:01  -3.83  -3.87  -622.214792    3      1      
iter:   7  17:28:35  -4.47  -3.90  -622.214600    2      1      
iter:   8  17:31:10  -4.71  -4.03  -622.214555    2      1      
iter:   9  17:33:45  -5.09  -4.16  -622.214569    2      1      
iter:  10  17:36:21  -5.39  -4.26  -622.214554    2      1      
iter:  11  17:38:57  -5.08  -4.35  -622.214561    2      1      
iter:  12  17:41:33  -5.62  -4.47  -622.214533    2      1      
iter:  13  17:44:07  -6.25  -4.77  -622.214535    2      1      
iter:  14  17:46:42  -6.37  -4.89  -622.214541    2      1      
iter:  15  17:49:18  -6.31  -5.02  -622.214538    2      1      
iter:  16  17:51:52  -6.93  -5.00  -622.214537    2      1      
iter:  17  17:54:27  -7.01  -5.19  -622.214536    1      1      
iter:  18  17:57:02  -7.43  -5.23  -622.214536    2      1      

Converged after 18 iterations.

Dipole moment: (-53.310913, -31.263205, 0.236621) |e|*Ang

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

Kinetic:       +663.692865
Potential:     -820.820524
External:        +0.000000
XC:            -497.306740
Entropy (-ST):   -0.006541
Local:          +32.223133
--------------------------
Free energy:   -622.217807
Extrapolated:  -622.214536

Fermi level: -6.04853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.81306    0.22212
  0   298     -6.71675    0.22194
  0   299     -5.52836    0.00122
  0   300     -5.32105    0.00015

  1   297     -6.79023    0.44418
  1   298     -6.74206    0.44401
  1   299     -5.30193    0.00025
  1   300     -5.29802    0.00024



Forces in eV/Ang:
  0 O     0.00000   -0.00040    2.34532
  1 Ti   -0.00000    0.00145   -3.82594
  2 Ti    0.00000   -0.00010    2.91201
  3 O    -2.48755    0.00002   -0.91343
  4 O     2.48755    0.00002   -0.91343
  5 O     0.00000   -0.00310    1.59688
  6 O     0.00000   -0.00069   -1.46835
  7 Ti    0.00000   -0.01172    1.98789
  8 Ti    0.00000   -0.00180   -1.57844
  9 O    -0.97190   -0.01276    0.25077
 10 O     0.97190   -0.01276    0.25077
 11 O     0.00000   -0.01998   -0.83745
 12 O     0.00000   -0.00061    0.02262
 13 Ti    0.00000   -0.01545   -0.02510
 14 Ti    0.00000   -0.02362   -0.00807
 15 O    -0.03617   -0.00254    0.01147
 16 O     0.03617   -0.00254    0.01147
 17 O     0.00000   -0.02555    0.02141
 18 O    -0.00000    0.03374   -0.04451
 19 Ti    0.00000   -0.00144    0.00944
 20 Ti    0.00000   -0.03008   -0.00297
 21 O    -0.00128   -0.00425    0.01975
 22 O     0.00128   -0.00425    0.01975
 23 O     0.00000   -0.04184    0.01829
 24 O     0.00000   -0.00024    2.34560
 25 Ti    0.00000   -0.00074   -3.82600
 26 Ti    0.00000   -0.00014    2.91215
 27 O    -2.48756   -0.00004   -0.91348
 28 O     2.48756   -0.00004   -0.91348
 29 O     0.00000   -0.00320    1.60063
 30 O     0.00000   -0.00309   -1.46880
 31 Ti   -0.00000    0.00068    1.98067
 32 Ti    0.00000   -0.00302   -1.57560
 33 O    -0.96960   -0.01051    0.24961
 34 O     0.96960   -0.01051    0.24961
 35 O     0.00000   -0.02366   -0.83782
 36 O    -0.00000    0.02641    0.02823
 37 Ti   -0.00000    0.01065   -0.02805
 38 Ti   -0.00000    0.00953    0.00517
 39 O    -0.04283   -0.00235    0.01390
 40 O     0.04283   -0.00235    0.01390
 41 O     0.00000   -0.01752   -0.01191
 42 O    -0.00000    0.02754   -0.06532
 43 Ti   -0.00000    0.00869   -0.00993
 44 Ti   -0.00000    0.01564   -0.03050
 45 O     0.03353   -0.03088    0.01173
 46 O    -0.03353   -0.03088    0.01173
 47 O     0.00000   -0.00886    0.00470
 48 O     0.00000   -0.00064    2.34556
 49 Ti   -0.00000    0.00067   -3.82665
 50 Ti    0.00000   -0.00002    2.91239
 51 O    -2.48743   -0.00016   -0.91337
 52 O     2.48743   -0.00016   -0.91337
 53 O     0.00000   -0.00343    1.59982
 54 O     0.00000   -0.00159   -1.46995
 55 Ti   -0.00000    0.00809    1.98948
 56 Ti    0.00000   -0.00519   -1.58410
 57 O    -0.97319   -0.01288    0.25103
 58 O     0.97319   -0.01288    0.25103
 59 O     0.00000   -0.02358   -0.84969
 60 O     0.00000   -0.00246    0.02118
 61 Ti    0.00000   -0.04100   -0.02188
 62 Ti    0.00000   -0.00238   -0.02266
 63 O    -0.03820    0.00383    0.01024
 64 O     0.03820    0.00383    0.01024
 65 O     0.00000   -0.02829    0.01360
 66 O    -0.00000    0.00788   -0.03372
 67 Ti    0.00000   -0.02601    0.01976
 68 Ti    0.00000   -0.00027   -0.00972
 69 O     0.05015    0.00355    0.01425
 70 O    -0.05015    0.00355    0.01425
 71 O     0.00000   -0.05387   -0.00293
 72 O    -0.00000    0.31700   -0.02757
 73 N    -0.00000    0.25247   -0.03127
 74 O     0.00000   -0.41193    0.10377
 75 N     0.00000   -0.24569    0.02683

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474332   16.690593    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.016337   17.881637    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.465532   18.143048    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304173   -0.012650   17.993638    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253177   -0.012650   17.993638    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.478292   19.299178    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.477654   20.014453    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.035770   21.543362    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.465745   21.124990    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507110   -0.025682   21.483912    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050240   -0.025682   21.483912    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.465606   22.624516    ( 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    4.455807   16.692462    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.967347   17.884699    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.446951   18.143953    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304157    2.969124   17.993445    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253193    2.969124   17.993445    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.457701   19.305985    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.458867   20.015091    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.945975   21.537342    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.449666   21.137874    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506237    2.953859   21.495222    ( 0.0000,  0.0000,  0.0000)
  46 O      2.051112    2.953859   21.495222    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.443024   22.620684    ( 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    7.437833   16.691536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.948432   17.886709    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.429720   18.147002    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304271    5.950422   17.995360    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253079    5.950422   17.995360    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.442981   19.300547    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442991   20.014831    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.928118   21.544532    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.429636   21.129802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506978    5.938025   21.478128    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050372    5.938025   21.478128    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.429625   22.622529    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.033504   25.813180    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.105517   25.235996    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.382980   24.771679    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.318603   25.370725    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:34:06  -3.23   +inf  -622.223298    3      1      
iter:   2  18:36:42  -4.02  -3.46  -622.221727    2      1      
iter:   3  18:39:17  -3.89  -3.54  -622.219053    3      1      
iter:   4  18:41:52  -4.63  -3.82  -622.218905    2      1      
iter:   5  18:44:27  -4.34  -3.95  -622.218338    2      1      
iter:   6  18:47:02  -4.23  -4.08  -622.218570    3      1      
iter:   7  18:49:37  -4.89  -3.97  -622.218421    2      1      
iter:   8  18:52:12  -5.18  -4.09  -622.218330    2      1      
iter:   9  18:54:46  -5.59  -4.27  -622.218293    2      1      
iter:  10  18:57:22  -5.50  -4.41  -622.218270    2      1      
iter:  11  18:59:58  -6.17  -4.60  -622.218275    2      1      
iter:  12  19:02:34  -6.41  -4.60  -622.218271    2      1      
iter:  13  19:05:10  -6.37  -4.57  -622.218297    2      1      
iter:  14  19:07:45  -6.65  -4.62  -622.218300    1      1      
iter:  15  19:10:22  -6.77  -4.62  -622.218291    2      1      
iter:  16  19:12:57  -6.88  -4.65  -622.218290    2      1      
iter:  17  19:15:33  -6.04  -4.61  -622.218310    2      1      
iter:  18  19:18:08  -6.43  -4.69  -622.218309    1      1      
iter:  19  19:20:44  -6.85  -4.69  -622.218291    2      1      
iter:  20  19:23:18  -6.46  -4.79  -622.218301    2      1      
iter:  21  19:25:53  -6.66  -4.83  -622.218306    2      1      
iter:  22  19:28:28  -7.09  -4.95  -622.218304    1      1      
iter:  23  19:31:02  -6.97  -5.07  -622.218299    1      1      
iter:  24  19:33:30  -7.57  -5.27  -622.218305    2      1      

Converged after 24 iterations.

Dipole moment: (-53.310603, -31.300345, 0.234852) |e|*Ang

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

Kinetic:       +664.766697
Potential:     -821.646993
External:        +0.000000
XC:            -497.560102
Entropy (-ST):   -0.006689
Local:          +32.225438
--------------------------
Free energy:   -622.221649
Extrapolated:  -622.218305

Fermi level: -6.04704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.81457    0.22212
  0   298     -6.71824    0.22195
  0   299     -5.52973    0.00125
  0   300     -5.31874    0.00015

  1   297     -6.79172    0.44419
  1   298     -6.74355    0.44403
  1   299     -5.30330    0.00026
  1   300     -5.29940    0.00025



Forces in eV/Ang:
  0 O     0.00000   -0.00034    2.34543
  1 Ti   -0.00000    0.00136   -3.82660
  2 Ti    0.00000   -0.00013    2.91211
  3 O    -2.48729    0.00004   -0.91314
  4 O     2.48729    0.00004   -0.91314
  5 O     0.00000   -0.00300    1.59844
  6 O     0.00000   -0.00069   -1.46881
  7 Ti    0.00000   -0.01146    1.98870
  8 Ti    0.00000   -0.00241   -1.58087
  9 O    -0.97322   -0.01257    0.25119
 10 O     0.97322   -0.01257    0.25119
 11 O     0.00000   -0.02015   -0.84156
 12 O     0.00000   -0.00121    0.01667
 13 Ti    0.00000   -0.01461   -0.01353
 14 Ti    0.00000   -0.01632   -0.00613
 15 O    -0.02018   -0.00303    0.00744
 16 O     0.02018   -0.00303    0.00744
 17 O     0.00000   -0.01888    0.01152
 18 O    -0.00000    0.02118   -0.02344
 19 Ti    0.00000   -0.01029    0.00848
 20 Ti    0.00000   -0.02241    0.00230
 21 O    -0.00081   -0.00594    0.01931
 22 O     0.00081   -0.00594    0.01931
 23 O     0.00000   -0.03186    0.01236
 24 O     0.00000   -0.00025    2.34575
 25 Ti    0.00000   -0.00091   -3.82683
 26 Ti    0.00000   -0.00012    2.91229
 27 O    -2.48727   -0.00005   -0.91317
 28 O     2.48727   -0.00005   -0.91317
 29 O     0.00000   -0.00316    1.60265
 30 O     0.00000   -0.00314   -1.46937
 31 Ti   -0.00000    0.00120    1.98234
 32 Ti    0.00000   -0.00233   -1.58130
 33 O    -0.97145   -0.00996    0.25052
 34 O     0.97145   -0.00996    0.25052
 35 O     0.00000   -0.02347   -0.84305
 36 O    -0.00000    0.01641    0.01805
 37 Ti    0.00000   -0.00051   -0.01449
 38 Ti   -0.00000    0.00471    0.00220
 39 O    -0.02319   -0.00232    0.00869
 40 O     0.02319   -0.00232    0.00869
 41 O     0.00000   -0.01323   -0.00965
 42 O    -0.00000    0.01665   -0.03631
 43 Ti    0.00000   -0.00656   -0.00519
 44 Ti   -0.00000    0.00746   -0.01579
 45 O     0.01984   -0.02138    0.00962
 46 O    -0.01984   -0.02138    0.00962
 47 O     0.00000   -0.01416    0.00808
 48 O     0.00000   -0.00067    2.34564
 49 Ti   -0.00000    0.00090   -3.82741
 50 Ti    0.00000   -0.00002    2.91252
 51 O    -2.48715   -0.00018   -0.91309
 52 O     2.48715   -0.00018   -0.91309
 53 O     0.00000   -0.00345    1.60116
 54 O     0.00000   -0.00151   -1.47043
 55 Ti   -0.00000    0.00733    1.99065
 56 Ti    0.00000   -0.00519   -1.58571
 57 O    -0.97462   -0.01311    0.25128
 58 O     0.97462   -0.01311    0.25128
 59 O     0.00000   -0.02334   -0.85368
 60 O     0.00000   -0.00377    0.01518
 61 Ti    0.00000   -0.02846   -0.01113
 62 Ti    0.00000   -0.00322   -0.01434
 63 O    -0.02152    0.00251    0.00600
 64 O     0.02152    0.00251    0.00600
 65 O     0.00000   -0.02097    0.00975
 66 O    -0.00000    0.00568   -0.02108
 67 Ti    0.00000   -0.01966    0.01261
 68 Ti    0.00000   -0.00173   -0.00376
 69 O     0.03169   -0.00214    0.01265
 70 O    -0.03169   -0.00214    0.01265
 71 O     0.00000   -0.04237   -0.00160
 72 O    -0.00000    0.07758    0.05703
 73 N    -0.00000    0.26891   -0.11385
 74 O     0.00000   -0.10101   -0.03944
 75 N     0.00000   -0.32394    0.13211

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474262   16.691109    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.016874   17.881231    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.464994   18.142916    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303482   -0.012750   17.993897    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253867   -0.012750   17.993897    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.477726   19.299609    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478298   20.013641    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.036303   21.543611    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.465001   21.125105    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507094   -0.025913   21.484651    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050255   -0.025913   21.484651    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.464479   22.624928    ( 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    4.456232   16.693089    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.967267   17.884266    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.447063   18.144089    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303353    2.969060   17.993691    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253996    2.969060   17.993691    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.457286   19.305795    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.459405   20.013862    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.945640   21.537232    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.449885   21.137468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506901    2.953083   21.495491    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050448    2.953083   21.495491    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.442443   22.620882    ( 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    7.437710   16.691993    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.947429   17.886331    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.429596   18.146566    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303573    5.950480   17.995532    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253776    5.950480   17.995532    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.442378   19.300860    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443138   20.014157    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.927254   21.544977    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.429542   21.129755    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507986    5.937950   21.478555    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049364    5.937950   21.478555    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.428180   22.622459    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.038792   25.812897    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.108446   25.236059    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.375960   24.773555    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.314810   25.371140    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:13:15  -2.99   +inf  -622.229111    3      1      
iter:   2  20:15:51  -3.78  -3.31  -622.226054    2      1      
iter:   3  20:18:28  -3.61  -3.40  -622.220841    3      1      
iter:   4  20:21:03  -4.16  -3.69  -622.220431    1      1      
iter:   5  20:23:39  -4.03  -3.78  -622.219518    2      1      
iter:   6  20:26:13  -4.18  -4.01  -622.219670    2      1      
iter:   7  20:28:48  -4.72  -3.97  -622.219658    2      1      
iter:   8  20:31:24  -5.01  -3.99  -622.219463    2      1      
iter:   9  20:33:58  -5.09  -4.26  -622.219491    2      1      
iter:  10  20:36:33  -5.55  -4.28  -622.219421    2      1      
iter:  11  20:39:09  -5.80  -4.43  -622.219441    2      1      
iter:  12  20:41:45  -6.06  -4.59  -622.219458    2      1      
iter:  13  20:44:21  -6.22  -4.59  -622.219463    2      1      
iter:  14  20:46:57  -6.51  -4.68  -622.219465    1      1      
iter:  15  20:49:32  -6.29  -4.82  -622.219483    2      1      
iter:  16  20:52:08  -6.62  -5.06  -622.219488    2      1      
iter:  17  20:54:44  -6.91  -5.23  -622.219489    1      1      
iter:  18  20:57:13  -7.15  -5.32  -622.219493    2      1      
iter:  19  20:59:38  -7.33  -5.42  -622.219493    1      1      
iter:  20  21:02:03  -7.60  -5.52  -622.219493    1      1      

Converged after 20 iterations.

Dipole moment: (-53.310085, -31.183338, 0.231721) |e|*Ang

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

Kinetic:       +666.064001
Potential:     -822.637046
External:        +0.000000
XC:            -497.869325
Entropy (-ST):   -0.006759
Local:          +32.226257
--------------------------
Free energy:   -622.222872
Extrapolated:  -622.219493

Fermi level: -6.04771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.81158    0.22212
  0   298     -6.72110    0.22196
  0   299     -5.53238    0.00128
  0   300     -5.31508    0.00015

  1   297     -6.79459    0.44419
  1   298     -6.74645    0.44403
  1   299     -5.30580    0.00027
  1   300     -5.30206    0.00026



Forces in eV/Ang:
  0 O     0.00000   -0.00025    2.34596
  1 Ti   -0.00000    0.00123   -3.82713
  2 Ti    0.00000   -0.00017    2.91254
  3 O    -2.48702    0.00005   -0.91307
  4 O     2.48702    0.00005   -0.91307
  5 O     0.00000   -0.00292    1.60009
  6 O     0.00000   -0.00081   -1.47014
  7 Ti    0.00000   -0.01061    1.99078
  8 Ti    0.00000   -0.00318   -1.58301
  9 O    -0.97514   -0.01249    0.25192
 10 O     0.97514   -0.01249    0.25192
 11 O     0.00000   -0.02075   -0.84830
 12 O     0.00000   -0.00146    0.00807
 13 Ti    0.00000   -0.01311    0.00296
 14 Ti    0.00000   -0.00643   -0.00459
 15 O     0.00341   -0.00460    0.00220
 16 O    -0.00341   -0.00460    0.00220
 17 O     0.00000   -0.01008   -0.00204
 18 O    -0.00000    0.00704    0.00565
 19 Ti    0.00000   -0.01666    0.00630
 20 Ti    0.00000   -0.01230    0.00405
 21 O     0.00036   -0.00964    0.01796
 22 O    -0.00036   -0.00964    0.01796
 23 O     0.00000   -0.02076   -0.00167
 24 O     0.00000   -0.00028    2.34635
 25 Ti    0.00000   -0.00123   -3.82771
 26 Ti    0.00000   -0.00009    2.91276
 27 O    -2.48695   -0.00005   -0.91306
 28 O     2.48695   -0.00005   -0.91306
 29 O     0.00000   -0.00315    1.60521
 30 O     0.00000   -0.00309   -1.47088
 31 Ti   -0.00000    0.00212    1.98616
 32 Ti    0.00000   -0.00190   -1.58801
 33 O    -0.97432   -0.00931    0.25191
 34 O     0.97432   -0.00931    0.25191
 35 O     0.00000   -0.02309   -0.85192
 36 O    -0.00000    0.00583    0.00288
 37 Ti    0.00000   -0.01431    0.00445
 38 Ti    0.00000   -0.00068   -0.00236
 39 O     0.00539   -0.00350    0.00313
 40 O    -0.00539   -0.00350    0.00313
 41 O     0.00000   -0.00710   -0.00637
 42 O    -0.00000    0.00236    0.00459
 43 Ti    0.00000   -0.01966   -0.00329
 44 Ti    0.00000   -0.00330    0.00045
 45 O    -0.00147   -0.00792    0.00316
 46 O     0.00147   -0.00792    0.00316
 47 O     0.00000   -0.02154    0.00773
 48 O     0.00000   -0.00072    2.34613
 49 Ti   -0.00000    0.00136   -3.82817
 50 Ti    0.00000   -0.00000    2.91299
 51 O    -2.48685   -0.00019   -0.91300
 52 O     2.48685   -0.00019   -0.91300
 53 O     0.00000   -0.00355    1.60246
 54 O     0.00000   -0.00143   -1.47172
 55 Ti   -0.00000    0.00551    1.99348
 56 Ti    0.00000   -0.00500   -1.58702
 57 O    -0.97689   -0.01366    0.25206
 58 O     0.97689   -0.01366    0.25206
 59 O     0.00000   -0.02304   -0.85920
 60 O     0.00000   -0.00575    0.00692
 61 Ti    0.00000   -0.01044    0.00624
 62 Ti    0.00000   -0.00447   -0.00339
 63 O     0.00255    0.00098    0.00090
 64 O    -0.00255    0.00098    0.00090
 65 O     0.00000   -0.01141    0.00460
 66 O    -0.00000    0.00535   -0.00316
 67 Ti    0.00000   -0.00870    0.00065
 68 Ti    0.00000   -0.00488    0.00182
 69 O     0.00518   -0.01027    0.00770
 70 O    -0.00518   -0.01027    0.00770
 71 O     0.00000   -0.02649   -0.00418
 72 O     0.00000   -0.12005    0.10562
 73 N    -0.00000    0.00908   -0.11970
 74 O    -0.00000    0.17897   -0.12963
 75 N     0.00000   -0.11911    0.19268

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.473775   16.691950    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.018700   17.881061    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.464034   18.142992    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302573   -0.013079   17.994429    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254776   -0.013079   17.994429    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.476936   19.300542    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478656   20.012801    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.039614   21.543911    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.463478   21.125936    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507197   -0.027013   21.487386    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050153   -0.027013   21.487386    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.461421   22.625549    ( 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    4.455841   16.694241    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.965768   17.884209    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.446708   18.144509    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302300    2.968949   17.993742    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255049    2.968949   17.993742    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.456549   19.306419    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.460032   20.012476    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.942512   21.537541    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.449576   21.137723    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507777    2.951180   21.495732    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049573    2.951180   21.495732    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.439697   22.621240    ( 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    7.437248   16.692599    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.945050   17.885871    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.429039   18.146006    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302890    5.950399   17.995561    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254460    5.950399   17.995561    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.441759   19.301558    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443096   20.013547    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.923803   21.545668    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.428935   21.130315    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509181    5.937216   21.479747    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048169    5.937216   21.479747    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.424553   22.622327    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.042659   25.813674    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.111029   25.242586    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.368866   24.776573    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.308966   25.369637    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:13:28  -2.64   +inf  -622.229334    3      1      
iter:   2  21:16:03  -3.42  -3.19  -622.224878    2      1      
iter:   3  21:18:39  -3.36  -3.28  -622.216698    3      1      
iter:   4  21:21:15  -3.45  -3.58  -622.215907    2      1      
iter:   5  21:23:50  -3.61  -3.62  -622.214407    1      1      
iter:   6  21:26:24  -4.00  -3.92  -622.214470    2      1      
iter:   7  21:28:59  -4.48  -3.94  -622.214446    2      1      
iter:   8  21:31:34  -4.77  -4.01  -622.214295    2      1      
iter:   9  21:34:08  -5.25  -4.19  -622.214316    2      1      
iter:  10  21:36:43  -5.40  -4.28  -622.214316    2      1      
iter:  11  21:39:18  -5.40  -4.39  -622.214340    2      1      
iter:  12  21:41:53  -5.58  -4.50  -622.214362    2      1      
iter:  13  21:44:30  -5.87  -4.54  -622.214370    2      1      
iter:  14  21:47:06  -6.15  -4.59  -622.214346    2      1      
iter:  15  21:49:41  -6.41  -4.93  -622.214348    1      1      
iter:  16  21:52:17  -6.69  -5.03  -622.214351    2      1      
iter:  17  21:54:53  -6.77  -5.06  -622.214352    2      1      
iter:  18  21:57:28  -7.05  -5.16  -622.214351    2      1      
iter:  19  22:00:04  -7.22  -5.42  -622.214351    1      1      
iter:  20  22:02:38  -7.44  -5.53  -622.214352    1      1      

Converged after 20 iterations.

Dipole moment: (-53.309377, -30.689550, 0.228983) |e|*Ang

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

Kinetic:       +667.527553
Potential:     -823.721785
External:        +0.000000
XC:            -498.245653
Entropy (-ST):   -0.006799
Local:          +32.228933
--------------------------
Free energy:   -622.217751
Extrapolated:  -622.214352

Fermi level: -6.04837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.80350    0.22211
  0   298     -6.72360    0.22196
  0   299     -5.53469    0.00130
  0   300     -5.30968    0.00014

  1   297     -6.79710    0.44420
  1   298     -6.74898    0.44404
  1   299     -5.30790    0.00027
  1   300     -5.30438    0.00026



Forces in eV/Ang:
  0 O     0.00000   -0.00014    2.34666
  1 Ti   -0.00000    0.00107   -3.82821
  2 Ti    0.00000   -0.00022    2.91309
  3 O    -2.48648    0.00004   -0.91295
  4 O     2.48648    0.00004   -0.91295
  5 O     0.00000   -0.00291    1.60241
  6 O     0.00000   -0.00118   -1.47203
  7 Ti    0.00000   -0.00862    1.99391
  8 Ti    0.00000   -0.00389   -1.58441
  9 O    -0.97773   -0.01264    0.25285
 10 O     0.97773   -0.01264    0.25285
 11 O     0.00000   -0.02240   -0.85681
 12 O     0.00000   -0.00158   -0.00067
 13 Ti    0.00000   -0.00991    0.02173
 14 Ti   -0.00000    0.00501   -0.00456
 15 O     0.03183   -0.00752   -0.00406
 16 O    -0.03183   -0.00752   -0.00406
 17 O     0.00000   -0.00308   -0.01699
 18 O     0.00000   -0.00388    0.03770
 19 Ti    0.00000   -0.01425    0.00490
 20 Ti   -0.00000    0.00043    0.00314
 21 O     0.00004   -0.01343    0.01770
 22 O    -0.00004   -0.01343    0.01770
 23 O     0.00000   -0.01384   -0.01810
 24 O     0.00000   -0.00034    2.34718
 25 Ti    0.00000   -0.00171   -3.82930
 26 Ti    0.00000   -0.00008    2.91335
 27 O    -2.48635   -0.00004   -0.91290
 28 O     2.48635   -0.00004   -0.91290
 29 O     0.00000   -0.00326    1.60905
 30 O     0.00000   -0.00284   -1.47301
 31 Ti   -0.00000    0.00356    1.99238
 32 Ti    0.00000   -0.00231   -1.59462
 33 O    -0.97834   -0.00881    0.25345
 34 O     0.97834   -0.00881    0.25345
 35 O     0.00000   -0.02230   -0.86437
 36 O    -0.00000    0.00061   -0.01510
 37 Ti    0.00000   -0.02701    0.02596
 38 Ti    0.00000   -0.00502   -0.00841
 39 O     0.03987   -0.00729   -0.00018
 40 O    -0.03987   -0.00729   -0.00018
 41 O     0.00000   -0.00062   -0.00617
 42 O     0.00000   -0.01312    0.04972
 43 Ti    0.00000   -0.02247   -0.00396
 44 Ti    0.00000   -0.01628    0.01541
 45 O    -0.02928    0.01189   -0.00552
 46 O     0.02928    0.01189   -0.00552
 47 O     0.00000   -0.02717    0.00629
 48 O     0.00000   -0.00084    2.34679
 49 Ti   -0.00000    0.00207   -3.82964
 50 Ti   -0.00000    0.00003    2.91348
 51 O    -2.48626   -0.00018   -0.91285
 52 O     2.48626   -0.00018   -0.91285
 53 O     0.00000   -0.00380    1.60421
 54 O     0.00000   -0.00135   -1.47340
 55 Ti   -0.00000    0.00188    1.99787
 56 Ti    0.00000   -0.00447   -1.58800
 57 O    -0.98024   -0.01482    0.25341
 58 O     0.98024   -0.01482    0.25341
 59 O     0.00000   -0.02272   -0.86466
 60 O     0.00000   -0.00842   -0.00055
 61 Ti   -0.00000    0.01115    0.02956
 62 Ti    0.00000   -0.00591    0.00899
 63 O     0.02940   -0.00016   -0.00345
 64 O    -0.02940   -0.00016   -0.00345
 65 O     0.00000   -0.00337    0.00143
 66 O    -0.00000    0.00862    0.01536
 67 Ti   -0.00000    0.00635   -0.01363
 68 Ti    0.00000   -0.01077    0.00672
 69 O    -0.02679   -0.01973   -0.00067
 70 O     0.02679   -0.01973   -0.00067
 71 O     0.00000   -0.00789   -0.00392
 72 O     0.00000   -0.42025    0.22970
 73 N     0.00000   -0.16369   -0.21973
 74 O    -0.00000    0.46898   -0.24096
 75 N    -0.00000    0.12992    0.31221

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.473225   16.692651    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.020649   17.881265    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.463258   18.143085    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302192   -0.013515   17.994878    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255157   -0.013515   17.994878    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.476252   19.301222    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478740   20.012586    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.043220   21.544185    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.462068   21.126769    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507325   -0.028329   21.490318    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050025   -0.028329   21.490318    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.458253   22.625836    ( 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    4.455216   16.695105    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.963808   17.884615    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.446190   18.144845    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301893    2.968729   17.993719    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255456    2.968729   17.993719    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.455872   19.307210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.460351   20.011944    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.938968   21.537845    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.448892   21.138372    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508125    2.949480   21.495728    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049225    2.949480   21.495728    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.436552   22.621579    ( 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    7.436662   16.693086    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.942912   17.885880    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.428373   18.145665    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302737    5.950245   17.995507    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254612    5.950245   17.995507    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.441309   19.302224    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443092   20.013343    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.920322   21.546074    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.428126   21.131013    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509765    5.936197   21.480854    ( 0.0000,  0.0000,  0.0000)
  70 O      2.047584    5.936197   21.480854    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.421038   22.622169    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.040415   25.816685    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.111413   25.248474    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.367239   24.775582    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.305928   25.367657    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:40:23  -3.02   +inf  -622.213987    3      1      
iter:   2  22:43:00  -3.78  -3.76  -622.213934    2      1      
iter:   3  22:45:35  -3.83  -3.78  -622.213002    2      1      
iter:   4  22:48:11  -4.59  -4.00  -622.213057    2      1      
iter:   5  22:50:45  -4.50  -4.03  -622.212965    2      1      
iter:   6  22:53:20  -4.34  -4.14  -622.213002    2      1      
iter:   7  22:55:55  -5.18  -4.27  -622.212991    1      1      
iter:   8  22:58:29  -5.29  -4.41  -622.213019    2      1      
iter:   9  23:01:05  -5.53  -4.59  -622.213005    2      1      
iter:  10  23:03:40  -6.00  -4.66  -622.212997    2      1      
iter:  11  23:06:16  -6.56  -4.77  -622.213000    1      1      
iter:  12  23:08:51  -6.62  -4.77  -622.212997    1      1      
iter:  13  23:11:26  -6.24  -4.82  -622.212994    1      1      
iter:  14  23:14:02  -6.67  -5.17  -622.212994    2      1      
iter:  15  23:16:37  -7.45  -5.37  -622.212993    1      1      

Converged after 15 iterations.

Dipole moment: (-53.309071, -30.131648, 0.226653) |e|*Ang

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

Kinetic:       +667.571733
Potential:     -823.731119
External:        +0.000000
XC:            -498.279881
Entropy (-ST):   -0.006683
Local:          +32.229616
--------------------------
Free energy:   -622.216335
Extrapolated:  -622.212993

Fermi level: -6.05167

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.81758    0.22212
  0   298     -6.72580    0.22196
  0   299     -5.53664    0.00128
  0   300     -5.30742    0.00013

  1   297     -6.79929    0.44419
  1   298     -6.75121    0.44404
  1   299     -5.30968    0.00027
  1   300     -5.30634    0.00026



Forces in eV/Ang:
  0 O     0.00000   -0.00011    2.34694
  1 Ti   -0.00000    0.00095   -3.82829
  2 Ti    0.00000   -0.00024    2.91351
  3 O    -2.48632    0.00003   -0.91301
  4 O     2.48632    0.00003   -0.91301
  5 O     0.00000   -0.00302    1.60372
  6 O     0.00000   -0.00150   -1.47317
  7 Ti    0.00000   -0.00747    1.99567
  8 Ti    0.00000   -0.00399   -1.58334
  9 O    -0.97916   -0.01286    0.25333
 10 O     0.97916   -0.01286    0.25333
 11 O     0.00000   -0.02383   -0.86045
 12 O     0.00000   -0.00375   -0.00674
 13 Ti    0.00000   -0.00691    0.02862
 14 Ti   -0.00000    0.01026   -0.00304
 15 O     0.04255   -0.00838   -0.00739
 16 O    -0.04255   -0.00838   -0.00739
 17 O     0.00000    0.00014   -0.02118
 18 O     0.00000   -0.01112    0.04700
 19 Ti    0.00000   -0.00824    0.00315
 20 Ti   -0.00000    0.00668    0.00260
 21 O    -0.00247   -0.01095    0.01258
 22 O     0.00247   -0.01095    0.01258
 23 O     0.00000   -0.00912   -0.02539
 24 O     0.00000   -0.00040    2.34750
 25 Ti    0.00000   -0.00184   -3.82959
 26 Ti    0.00000   -0.00007    2.91382
 27 O    -2.48616   -0.00004   -0.91295
 28 O     2.48616   -0.00004   -0.91295
 29 O     0.00000   -0.00342    1.61088
 30 O     0.00000   -0.00270   -1.47432
 31 Ti   -0.00000    0.00473    1.99613
 32 Ti    0.00000   -0.00283   -1.59468
 33 O    -0.98054   -0.00899    0.25406
 34 O     0.98054   -0.00899    0.25406
 35 O     0.00000   -0.02197   -0.87080
 36 O     0.00000   -0.00227   -0.02455
 37 Ti    0.00000   -0.02669    0.03321
 38 Ti    0.00000   -0.00656   -0.01052
 39 O     0.05188   -0.00969   -0.00004
 40 O    -0.05188   -0.00969   -0.00004
 41 O    -0.00000    0.00251   -0.00545
 42 O     0.00000   -0.02271    0.06517
 43 Ti    0.00000   -0.01704   -0.00357
 44 Ti    0.00000   -0.02391    0.01877
 45 O    -0.04128    0.02389   -0.01018
 46 O     0.04128    0.02389   -0.01018
 47 O     0.00000   -0.02271    0.00402
 48 O     0.00000   -0.00090    2.34703
 49 Ti   -0.00000    0.00241   -3.82984
 50 Ti   -0.00000    0.00004    2.91388
 51 O    -2.48609   -0.00017   -0.91291
 52 O     2.48609   -0.00017   -0.91291
 53 O     0.00000   -0.00397    1.60506
 54 O     0.00000   -0.00123   -1.47443
 55 Ti    0.00000   -0.00065    2.00054
 56 Ti    0.00000   -0.00463   -1.58677
 57 O    -0.98209   -0.01552    0.25400
 58 O     0.98209   -0.01552    0.25400
 59 O     0.00000   -0.02252   -0.86687
 60 O     0.00000   -0.00947   -0.00498
 61 Ti   -0.00000    0.01960    0.03940
 62 Ti    0.00000   -0.00539    0.01604
 63 O     0.03744   -0.00147   -0.00427
 64 O    -0.03744   -0.00147   -0.00427
 65 O    -0.00000    0.00126    0.00073
 66 O    -0.00000    0.00743    0.02238
 67 Ti   -0.00000    0.01024   -0.01917
 68 Ti    0.00000   -0.01536    0.01122
 69 O    -0.04351   -0.02293   -0.00600
 70 O     0.04351   -0.02293   -0.00600
 71 O    -0.00000    0.00312    0.00171
 72 O     0.00000   -0.38078    0.20081
 73 N     0.00000   -0.34067   -0.21033
 74 O    -0.00000    0.44861   -0.22605
 75 N    -0.00000    0.29128    0.28845

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.472656   16.693264    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.022577   17.881643    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.462595   18.143145    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302123   -0.014008   17.995252    ( 0.0000,  0.0000,  0.0000)
  16 O      5.255227   -0.014008   17.995252    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.475574   19.301718    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478742   20.012674    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.046672   21.544469    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.460734   21.127531    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507418   -0.029666   21.493161    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049932   -0.029666   21.493161    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455127   22.625908    ( 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    4.454615   16.695752    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.961755   17.885223    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.445639   18.145092    ( 0.0000,  0.0000,  0.0000)
  39 O      1.301860    2.968416   17.993737    ( 0.0000,  0.0000,  0.0000)
  40 O      5.255489    2.968416   17.993737    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.455219   19.307948    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.460471   20.011848    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.935527   21.538075    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.448014   21.139114    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508147    2.948021   21.495594    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049203    2.948021   21.495594    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.433405   22.621921    ( 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    7.436007   16.693530    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.940983   17.886201    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.427679   18.145453    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302831    5.950062   17.995456    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254518    5.950062   17.995456    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.440890   19.302866    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443140   20.013302    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.917049   21.546302    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.427206   21.131751    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509996    5.935048   21.481845    ( 0.0000,  0.0000,  0.0000)
  70 O      2.047353    5.935048   21.481845    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.417710   22.622056    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.036223   25.820522    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.109980   25.252881    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.367672   24.771933    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.304325   25.365659    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:43:29  -3.08   +inf  -622.216479    3      1      
iter:   2  23:46:06  -3.88  -3.72  -622.216182    2      1      
iter:   3  23:48:42  -4.09  -3.77  -622.215118    3      1      
iter:   4  23:51:17  -4.56  -3.99  -622.215089    2      1      
iter:   5  23:53:52  -4.62  -4.06  -622.214871    2      1      
iter:   6  23:56:27  -4.61  -4.16  -622.214737    2      1      
iter:   7  23:59:03  -5.32  -4.18  -622.214698    2      1      
iter:   8  00:01:37  -5.59  -4.30  -622.214671    2      1      
iter:   9  00:04:12  -5.79  -4.37  -622.214670    2      1      
iter:  10  00:06:48  -5.74  -4.55  -622.214689    2      1      
iter:  11  00:09:23  -6.19  -4.75  -622.214669    2      1      
iter:  12  00:11:59  -6.69  -4.78  -622.214669    1      1      
iter:  13  00:14:34  -6.57  -4.85  -622.214680    2      1      
iter:  14  00:17:09  -6.85  -5.13  -622.214673    2      1      
iter:  15  00:19:45  -7.29  -5.19  -622.214672    1      1      
iter:  16  00:22:21  -7.15  -5.24  -622.214672    2      1      
iter:  17  00:24:55  -7.31  -5.30  -622.214667    2      1      
iter:  18  00:27:31  -7.80  -5.46  -622.214667    1      1      

Converged after 18 iterations.

Dipole moment: (-53.308994, -29.574636, 0.225481) |e|*Ang

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

Kinetic:       +666.997274
Potential:     -823.279627
External:        +0.000000
XC:            -498.158018
Entropy (-ST):   -0.006554
Local:          +32.228981
--------------------------
Free energy:   -622.217944
Extrapolated:  -622.214667

Fermi level: -6.05461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.82345    0.22212
  0   298     -6.72694    0.22196
  0   299     -5.53781    0.00126
  0   300     -5.30619    0.00012

  1   297     -6.80043    0.44419
  1   298     -6.75235    0.44403
  1   299     -5.31070    0.00026
  1   300     -5.30752    0.00025



Forces in eV/Ang:
  0 O     0.00000   -0.00012    2.34730
  1 Ti   -0.00000    0.00087   -3.82916
  2 Ti    0.00000   -0.00024    2.91341
  3 O    -2.48621    0.00003   -0.91315
  4 O     2.48621    0.00003   -0.91315
  5 O     0.00000   -0.00319    1.60472
  6 O     0.00000   -0.00174   -1.47361
  7 Ti    0.00000   -0.00703    1.99631
  8 Ti    0.00000   -0.00377   -1.58096
  9 O    -0.97981   -0.01309    0.25382
 10 O     0.97981   -0.01309    0.25382
 11 O     0.00000   -0.02506   -0.86110
 12 O     0.00000   -0.00559   -0.01004
 13 Ti    0.00000   -0.00464    0.02921
 14 Ti   -0.00000    0.01189   -0.00095
 15 O     0.04292   -0.00805   -0.00790
 16 O    -0.04292   -0.00805   -0.00790
 17 O    -0.00000    0.00289   -0.01789
 18 O     0.00000   -0.01422    0.04543
 19 Ti    0.00000   -0.00240    0.00306
 20 Ti   -0.00000    0.01067    0.00266
 21 O    -0.00666   -0.00237    0.00013
 22 O     0.00666   -0.00237    0.00013
 23 O     0.00000   -0.00209   -0.02628
 24 O     0.00000   -0.00045    2.34785
 25 Ti    0.00000   -0.00178   -3.83052
 26 Ti    0.00000   -0.00007    2.91375
 27 O    -2.48604   -0.00006   -0.91307
 28 O     2.48604   -0.00006   -0.91307
 29 O     0.00000   -0.00358    1.61177
 30 O     0.00000   -0.00269   -1.47487
 31 Ti   -0.00000    0.00558    1.99792
 32 Ti    0.00000   -0.00300   -1.59146
 33 O    -0.98153   -0.00953    0.25446
 34 O     0.98153   -0.00953    0.25446
 35 O     0.00000   -0.02220   -0.87340
 36 O     0.00000   -0.00444   -0.02713
 37 Ti    0.00000   -0.02095    0.03282
 38 Ti    0.00000   -0.00685   -0.01055
 39 O     0.05105   -0.01065    0.00159
 40 O    -0.05105   -0.01065    0.00159
 41 O    -0.00000    0.00480   -0.00205
 42 O     0.00000   -0.02493    0.06665
 43 Ti    0.00000   -0.00778    0.00001
 44 Ti    0.00000   -0.02740    0.01717
 45 O    -0.04234    0.02657   -0.01379
 46 O     0.04234    0.02657   -0.01379
 47 O     0.00000   -0.01021    0.00186
 48 O     0.00000   -0.00092    2.34737
 49 Ti   -0.00000    0.00251   -3.83069
 50 Ti   -0.00000    0.00003    2.91376
 51 O    -2.48598   -0.00016   -0.91304
 52 O     2.48598   -0.00016   -0.91304
 53 O     0.00000   -0.00411    1.60572
 54 O     0.00000   -0.00110   -1.47481
 55 Ti    0.00000   -0.00215    2.00183
 56 Ti    0.00000   -0.00507   -1.58430
 57 O    -0.98283   -0.01589    0.25427
 58 O     0.98283   -0.01589    0.25427
 59 O     0.00000   -0.02254   -0.86729
 60 O     0.00000   -0.00880   -0.00674
 61 Ti   -0.00000    0.02070    0.04079
 62 Ti    0.00000   -0.00337    0.01975
 63 O     0.03571   -0.00319   -0.00285
 64 O    -0.03571   -0.00319   -0.00285
 65 O    -0.00000    0.00578    0.00331
 66 O    -0.00000    0.00658    0.02414
 67 Ti   -0.00000    0.01005   -0.01793
 68 Ti    0.00000   -0.01834    0.01522
 69 O    -0.05004   -0.02369   -0.00899
 70 O     0.05004   -0.02369   -0.00899
 71 O    -0.00000    0.01480    0.00982
 72 O     0.00000   -0.25929    0.13504
 73 N     0.00000   -0.42400   -0.17547
 74 O    -0.00000    0.29294   -0.15227
 75 N    -0.00000    0.36413    0.22295

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.472164   16.693571    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.024084   17.882336    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.462294   18.143095    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302780   -0.014550   17.995396    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254569   -0.014550   17.995396    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.475027   19.301711    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478620   20.013440    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.049011   21.544778    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.459831   21.127964    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507355   -0.030680   21.495046    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049994   -0.030680   21.495046    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.452803   22.625473    ( 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    4.454248   16.695778    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.959939   17.886155    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.445144   18.145057    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302689    2.967925   17.993898    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254660    2.967925   17.993898    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.454737   19.308393    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.460155   20.012804    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.933119   21.538104    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.446861   21.139875    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507450    2.947350   21.495163    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049899    2.947350   21.495163    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.431027   22.622222    ( 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    7.435314   16.693826    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.939899   17.887204    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.427086   18.145590    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303442    5.949836   17.995465    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253907    5.949836   17.995465    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.440600   19.303380    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443357   20.013624    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.914995   21.546126    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.426182   21.132447    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509386    5.933785   21.482364    ( 0.0000,  0.0000,  0.0000)
  70 O      2.047964    5.933785   21.482364    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.415563   22.622128    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.028863   25.825250    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.103970   25.252586    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.371965   24.762639    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.306244   25.363948    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:57:27  -2.67   +inf  -622.248591    6      1      
iter:   2  01:00:04  -3.46  -3.20  -622.240755    3      1      
iter:   3  01:02:40  -3.43  -3.27  -622.225294    4      1      
iter:   4  01:05:14  -4.24  -3.57  -622.226195    2      1      
iter:   5  01:07:49  -3.81  -3.63  -622.221628    3      1      
iter:   6  01:10:23  -3.78  -3.80  -622.220695    3      1      
iter:   7  01:12:57  -4.35  -3.82  -622.220273    2      1      
iter:   8  01:15:32  -4.37  -3.95  -622.219880    2      1      
iter:   9  01:18:06  -4.73  -4.02  -622.219785    2      1      
iter:  10  01:20:41  -5.22  -4.14  -622.219727    2      1      
iter:  11  01:23:17  -5.39  -4.29  -622.219684    2      1      
iter:  12  01:25:53  -5.67  -4.28  -622.219645    2      1      
iter:  13  01:28:27  -5.97  -4.36  -622.219612    2      1      
iter:  14  01:31:04  -5.66  -4.66  -622.219587    2      1      
iter:  15  01:33:40  -6.32  -4.66  -622.219594    2      1      
iter:  16  01:36:14  -6.39  -4.82  -622.219590    1      1      
iter:  17  01:38:49  -6.35  -4.94  -622.219567    2      1      
iter:  18  01:41:24  -6.72  -4.97  -622.219564    2      1      
iter:  19  01:43:58  -6.98  -5.25  -622.219563    1      1      
iter:  20  01:46:33  -7.08  -5.27  -622.219566    2      1      
iter:  21  01:49:08  -7.29  -5.40  -622.219568    2      1      
iter:  22  01:51:36  -7.62  -5.47  -622.219568    1      1      

Converged after 22 iterations.

Dipole moment: (-53.309480, -29.148700, 0.226500) |e|*Ang

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

Kinetic:       +665.228032
Potential:     -821.943210
External:        +0.000000
XC:            -497.728628
Entropy (-ST):   -0.006438
Local:          +32.227457
--------------------------
Free energy:   -622.222787
Extrapolated:  -622.219568

Fermi level: -6.05557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.82253    0.22212
  0   298     -6.72602    0.22195
  0   299     -5.53689    0.00124
  0   300     -5.30730    0.00012

  1   297     -6.79949    0.44418
  1   298     -6.75144    0.44402
  1   299     -5.30964    0.00026
  1   300     -5.30659    0.00025



Forces in eV/Ang:
  0 O     0.00000   -0.00023    2.34739
  1 Ti   -0.00000    0.00088   -3.82810
  2 Ti    0.00000   -0.00020    2.91388
  3 O    -2.48644    0.00005   -0.91306
  4 O     2.48644    0.00005   -0.91306
  5 O     0.00000   -0.00344    1.60416
  6 O     0.00000   -0.00170   -1.47311
  7 Ti    0.00000   -0.00838    1.99491
  8 Ti    0.00000   -0.00312   -1.57572
  9 O    -0.97881   -0.01335    0.25351
 10 O     0.97881   -0.01335    0.25351
 11 O     0.00000   -0.02534   -0.85543
 12 O     0.00000   -0.00818   -0.01109
 13 Ti    0.00000   -0.00211    0.01480
 14 Ti   -0.00000    0.00565    0.00286
 15 O     0.02056   -0.00445   -0.00507
 16 O    -0.02056   -0.00445   -0.00507
 17 O    -0.00000    0.00518   -0.00465
 18 O     0.00000   -0.01619    0.01805
 19 Ti   -0.00000    0.00234    0.00104
 20 Ti   -0.00000    0.00794    0.00059
 21 O    -0.00756    0.00796   -0.01475
 22 O     0.00756    0.00796   -0.01475
 23 O    -0.00000    0.00903   -0.01371
 24 O     0.00000   -0.00047    2.34781
 25 Ti    0.00000   -0.00125   -3.82908
 26 Ti    0.00000   -0.00006    2.91428
 27 O    -2.48631   -0.00010   -0.91302
 28 O     2.48631   -0.00010   -0.91302
 29 O     0.00000   -0.00371    1.60974
 30 O     0.00000   -0.00294   -1.47436
 31 Ti   -0.00000    0.00565    1.99542
 32 Ti    0.00000   -0.00269   -1.58126
 33 O    -0.97979   -0.01071    0.25362
 34 O     0.97979   -0.01071    0.25362
 35 O     0.00000   -0.02339   -0.86689
 36 O     0.00000   -0.00653   -0.01849
 37 Ti    0.00000   -0.00497    0.01431
 38 Ti    0.00000   -0.00512   -0.00590
 39 O     0.02198   -0.00795    0.00493
 40 O    -0.02198   -0.00795    0.00493
 41 O    -0.00000    0.00525    0.00150
 42 O     0.00000   -0.02116    0.03471
 43 Ti   -0.00000    0.00678    0.00377
 44 Ti    0.00000   -0.02408    0.00552
 45 O    -0.02041    0.01711   -0.01133
 46 O     0.02041    0.01711   -0.01133
 47 O    -0.00000    0.01550   -0.00471
 48 O     0.00000   -0.00083    2.34746
 49 Ti   -0.00000    0.00204   -3.82922
 50 Ti    0.00000   -0.00002    2.91430
 51 O    -2.48626   -0.00015   -0.91298
 52 O     2.48626   -0.00015   -0.91298
 53 O     0.00000   -0.00410    1.60514
 54 O     0.00000   -0.00097   -1.47447
 55 Ti    0.00000   -0.00096    2.00027
 56 Ti    0.00000   -0.00650   -1.57917
 57 O    -0.98120   -0.01547    0.25311
 58 O     0.98120   -0.01547    0.25311
 59 O     0.00000   -0.02283   -0.86464
 60 O     0.00000   -0.00617   -0.00573
 61 Ti   -0.00000    0.00734    0.02279
 62 Ti   -0.00000    0.00098    0.01542
 63 O     0.01273   -0.00595    0.00159
 64 O    -0.01273   -0.00595    0.00159
 65 O    -0.00000    0.00725    0.00696
 66 O     0.00000   -0.00209    0.01524
 67 Ti    0.00000    0.00024   -0.00634
 68 Ti    0.00000   -0.01854    0.01538
 69 O    -0.03130   -0.01501   -0.00901
 70 O     0.03130   -0.01501   -0.00901
 71 O    -0.00000    0.02112    0.01576
 72 O    -0.00000    0.03420    0.04062
 73 N     0.00000   -0.18940   -0.11264
 74 O     0.00000   -0.10141    0.02755
 75 N    -0.00000    0.20236    0.08117

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.471562   16.693775    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.025648   17.883127    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.461990   18.143018    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303642   -0.015190   17.995488    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253707   -0.015190   17.995488    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.474441   19.301635    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478405   20.014325    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.051121   21.545162    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.458921   21.128287    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507154   -0.031536   21.496546    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050196   -0.031536   21.496546    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.450621   22.624871    ( 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    4.453964   16.695589    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.958146   17.887168    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.444625   18.144902    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303725    2.967262   17.994252    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253624    2.967262   17.994252    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.454247   19.308740    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.459592   20.014088    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.931055   21.538087    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.445364   21.140572    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506566    2.946840   21.494550    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050783    2.946840   21.494550    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.429046   22.622466    ( 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    7.434487   16.694138    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.938820   17.888539    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.426518   18.145887    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304091    5.949505   17.995592    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253258    5.949505   17.995592    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.440272   19.304042    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443595   20.014044    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.913072   21.545907    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.424843   21.133293    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508500    5.932298   21.482734    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048849    5.932298   21.482734    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.413694   22.622437    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.022816   25.830619    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.097567   25.249430    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.373247   24.751631    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.308244   25.361957    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:57:09  -2.67   +inf  -622.243174    5      1      
iter:   2  01:59:45  -3.42  -3.23  -622.236641    3      1      
iter:   3  02:02:21  -3.36  -3.29  -622.222472    4      1      
iter:   4  02:04:56  -4.17  -3.58  -622.223505    3      1      
iter:   5  02:07:31  -3.79  -3.66  -622.219967    3      1      
iter:   6  02:10:05  -3.75  -3.82  -622.218939    3      1      
iter:   7  02:12:40  -4.27  -3.85  -622.218551    2      1      
iter:   8  02:15:14  -4.31  -3.94  -622.218239    2      1      
iter:   9  02:17:49  -4.84  -4.02  -622.218169    2      1      
iter:  10  02:20:25  -5.21  -4.19  -622.218109    2      1      
iter:  11  02:23:01  -5.39  -4.29  -622.218064    2      1      
iter:  12  02:25:36  -5.68  -4.30  -622.218030    2      1      
iter:  13  02:28:12  -6.00  -4.38  -622.218011    2      1      
iter:  14  02:30:47  -6.05  -4.67  -622.217996    2      1      
iter:  15  02:33:23  -6.47  -4.81  -622.217989    1      1      
iter:  16  02:36:00  -6.56  -4.94  -622.217981    2      1      
iter:  17  02:38:35  -6.41  -4.99  -622.217981    2      1      
iter:  18  02:41:10  -6.77  -5.13  -622.217979    1      1      
iter:  19  02:43:45  -6.98  -5.31  -622.217978    1      1      
iter:  20  02:46:20  -7.24  -5.33  -622.217979    1      1      
iter:  21  02:48:55  -7.46  -5.37  -622.217980    1      1      

Converged after 21 iterations.

Dipole moment: (-53.310089, -28.738153, 0.228676) |e|*Ang

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

Kinetic:       +663.727827
Potential:     -820.824664
External:        +0.000000
XC:            -497.342921
Entropy (-ST):   -0.006381
Local:          +32.224969
--------------------------
Free energy:   -622.221170
Extrapolated:  -622.217980

Fermi level: -6.05494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.82050    0.22212
  0   298     -6.72402    0.22195
  0   299     -5.53511    0.00122
  0   300     -5.30945    0.00013

  1   297     -6.79748    0.44418
  1   298     -6.74942    0.44402
  1   299     -5.30784    0.00025
  1   300     -5.30480    0.00025



Forces in eV/Ang:
  0 O     0.00000   -0.00038    2.34735
  1 Ti   -0.00000    0.00096   -3.82778
  2 Ti    0.00000   -0.00016    2.91346
  3 O    -2.48670    0.00008   -0.91308
  4 O     2.48670    0.00008   -0.91308
  5 O     0.00000   -0.00373    1.60349
  6 O     0.00000   -0.00152   -1.47176
  7 Ti    0.00000   -0.01045    1.99251
  8 Ti    0.00000   -0.00256   -1.57011
  9 O    -0.97746   -0.01374    0.25313
 10 O     0.97746   -0.01374    0.25313
 11 O     0.00000   -0.02531   -0.84758
 12 O     0.00000   -0.00912   -0.00890
 13 Ti   -0.00000    0.00106   -0.00292
 14 Ti    0.00000   -0.00212    0.00808
 15 O    -0.00694   -0.00101   -0.00067
 16 O     0.00694   -0.00101   -0.00067
 17 O    -0.00000    0.00864    0.00984
 18 O     0.00000   -0.01533   -0.01339
 19 Ti   -0.00000    0.00617   -0.00241
 20 Ti    0.00000   -0.00003   -0.00337
 21 O    -0.00451    0.01446   -0.02669
 22 O     0.00451    0.01446   -0.02669
 23 O    -0.00000    0.02911    0.00400
 24 O     0.00000   -0.00049    2.34763
 25 Ti    0.00000   -0.00064   -3.82826
 26 Ti    0.00000   -0.00004    2.91391
 27 O    -2.48663   -0.00014   -0.91307
 28 O     2.48663   -0.00014   -0.91307
 29 O     0.00000   -0.00385    1.60731
 30 O     0.00000   -0.00332   -1.47292
 31 Ti   -0.00000    0.00510    1.99096
 32 Ti    0.00000   -0.00203   -1.57043
 33 O    -0.97735   -0.01202    0.25272
 34 O     0.97735   -0.01202    0.25272
 35 O     0.00000   -0.02517   -0.85677
 36 O     0.00000   -0.00899   -0.00452
 37 Ti   -0.00000    0.01058   -0.00891
 38 Ti    0.00000   -0.00320    0.00053
 39 O    -0.01203   -0.00514    0.00828
 40 O     0.01203   -0.00514    0.00828
 41 O    -0.00000    0.00495    0.00529
 42 O     0.00000   -0.01238   -0.00603
 43 Ti   -0.00000    0.01864    0.00418
 44 Ti    0.00000   -0.01727   -0.00901
 45 O     0.00862    0.00356   -0.00645
 46 O    -0.00862    0.00356   -0.00645
 47 O    -0.00000    0.04036   -0.00862
 48 O     0.00000   -0.00073    2.34743
 49 Ti   -0.00000    0.00143   -3.82840
 50 Ti    0.00000   -0.00009    2.91399
 51 O    -2.48657   -0.00014   -0.91303
 52 O     2.48657   -0.00014   -0.91303
 53 O     0.00000   -0.00411    1.60465
 54 O     0.00000   -0.00090   -1.47337
 55 Ti   -0.00000    0.00150    1.99730
 56 Ti    0.00000   -0.00815   -1.57368
 57 O    -0.97897   -0.01493    0.25170
 58 O     0.97897   -0.01493    0.25170
 59 O     0.00000   -0.02341   -0.86094
 60 O     0.00000   -0.00350   -0.00154
 61 Ti    0.00000   -0.00651   -0.00093
 62 Ti   -0.00000    0.00561    0.00977
 63 O    -0.01323   -0.01000    0.00716
 64 O     0.01323   -0.01000    0.00716
 65 O    -0.00000    0.00721    0.01073
 66 O     0.00000   -0.01171    0.00497
 67 Ti    0.00000   -0.00290    0.00459
 68 Ti    0.00000   -0.01468    0.01206
 69 O    -0.00360   -0.00457   -0.00740
 70 O     0.00360   -0.00457   -0.00740
 71 O    -0.00000    0.02647    0.01536
 72 O    -0.00000    0.37461   -0.07578
 73 N    -0.00000    0.01107   -0.03026
 74 O     0.00000   -0.36904    0.13940
 75 N     0.00000   -0.00043   -0.02621

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.471060   16.693889    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.026686   17.883542    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.461657   18.142940    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304142   -0.015712   17.995545    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253208   -0.015712   17.995545    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.473955   19.301614    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478323   20.014673    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.052044   21.545532    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.458139   21.128291    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506903   -0.031868   21.496981    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050447   -0.031868   21.496981    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.449567   22.624489    ( 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    4.454035   16.695391    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.957212   17.887637    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.444347   18.144712    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304283    2.966617   17.994811    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253066    2.966617   17.994811    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.453862   19.308712    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.459083   20.014792    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.930401   21.537922    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.444120   21.140709    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506105    2.946574   21.494061    ( 0.0000,  0.0000,  0.0000)
  46 O      2.051244    2.946574   21.494061    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.428497   22.622593    ( 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    7.433796   16.694490    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.937987   17.889572    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.426234   18.146182    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304247    5.949144   17.995907    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253103    5.949144   17.995907    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.439861   19.304704    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443745   20.014223    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.912128   21.545847    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.423655   21.133939    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508015    5.931171   21.482821    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049334    5.931171   21.482821    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.412772   22.622853    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.024348   25.834013    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.093389   25.243663    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.368362   24.743347    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.308821   25.360750    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:57:17  -3.07   +inf  -622.220609    3      1      
iter:   2  02:59:53  -3.71  -3.72  -622.220380    2      1      
iter:   3  03:02:29  -3.60  -3.76  -622.218672    3      1      
iter:   4  03:05:04  -4.37  -3.96  -622.218869    2      1      
iter:   5  03:07:37  -4.57  -4.07  -622.218824    2      1      
iter:   6  03:10:12  -4.28  -4.14  -622.218618    2      1      
iter:   7  03:12:47  -4.93  -4.27  -622.218552    2      1      
iter:   8  03:15:22  -5.18  -4.35  -622.218514    2      1      
iter:   9  03:17:57  -5.73  -4.44  -622.218525    2      1      
iter:  10  03:20:33  -5.83  -4.61  -622.218520    2      1      
iter:  11  03:23:09  -6.55  -4.70  -622.218516    1      1      
iter:  12  03:25:45  -6.48  -4.73  -622.218514    2      1      
iter:  13  03:28:21  -6.07  -4.81  -622.218518    2      1      
iter:  14  03:30:57  -6.70  -5.11  -622.218512    1      1      
iter:  15  03:33:33  -7.23  -5.12  -622.218515    1      1      
iter:  16  03:36:08  -7.21  -5.27  -622.218519    1      1      
iter:  17  03:38:43  -7.71  -5.34  -622.218516    1      1      

Converged after 17 iterations.

Dipole moment: (-53.310393, -28.503114, 0.230224) |e|*Ang

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

Kinetic:       +663.618099
Potential:     -820.775640
External:        +0.000000
XC:            -497.282484
Entropy (-ST):   -0.006457
Local:          +32.224738
--------------------------
Free energy:   -622.221745
Extrapolated:  -622.218516

Fermi level: -6.05232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.81899    0.22212
  0   298     -6.72253    0.22195
  0   299     -5.53364    0.00124
  0   300     -5.31023    0.00013

  1   297     -6.79599    0.44418
  1   298     -6.74792    0.44402
  1   299     -5.30640    0.00026
  1   300     -5.30332    0.00025



Forces in eV/Ang:
  0 O     0.00000   -0.00048    2.34713
  1 Ti   -0.00000    0.00108   -3.82775
  2 Ti    0.00000   -0.00014    2.91322
  3 O    -2.48672    0.00010   -0.91311
  4 O     2.48672    0.00010   -0.91311
  5 O     0.00000   -0.00391    1.60313
  6 O     0.00000   -0.00126   -1.47076
  7 Ti    0.00000   -0.01218    1.99140
  8 Ti    0.00000   -0.00257   -1.56690
  9 O    -0.97686   -0.01416    0.25325
 10 O     0.97686   -0.01416    0.25325
 11 O     0.00000   -0.02514   -0.84278
 12 O     0.00000   -0.00786   -0.00608
 13 Ti   -0.00000    0.00358   -0.01206
 14 Ti    0.00000   -0.00416    0.01175
 15 O    -0.02074   -0.00021    0.00225
 16 O     0.02074   -0.00021    0.00225
 17 O    -0.00000    0.01278    0.01502
 18 O     0.00000   -0.01525   -0.02462
 19 Ti   -0.00000    0.00736   -0.00417
 20 Ti    0.00000   -0.00506   -0.00447
 21 O     0.00222    0.01348   -0.02754
 22 O    -0.00222    0.01348   -0.02754
 23 O    -0.00000    0.04495    0.01327
 24 O     0.00000   -0.00050    2.34733
 25 Ti    0.00000   -0.00028   -3.82790
 26 Ti    0.00000   -0.00003    2.91368
 27 O    -2.48670   -0.00015   -0.91312
 28 O     2.48670   -0.00015   -0.91312
 29 O     0.00000   -0.00390    1.60588
 30 O     0.00000   -0.00366   -1.47180
 31 Ti   -0.00000    0.00428    1.98798
 32 Ti    0.00000   -0.00110   -1.56521
 33 O    -0.97598   -0.01271    0.25272
 34 O     0.97598   -0.01271    0.25272
 35 O     0.00000   -0.02683   -0.84937
 36 O     0.00000   -0.01370    0.00446
 37 Ti   -0.00000    0.01495   -0.02144
 38 Ti    0.00000   -0.00338    0.00431
 39 O    -0.02798   -0.00392    0.00831
 40 O     0.02798   -0.00392    0.00831
 41 O    -0.00000    0.00563    0.00753
 42 O     0.00000   -0.00469   -0.02430
 43 Ti   -0.00000    0.01934    0.00479
 44 Ti    0.00000   -0.01197   -0.01318
 45 O     0.02512   -0.00400   -0.00194
 46 O    -0.02512   -0.00400   -0.00194
 47 O    -0.00000    0.04269   -0.00800
 48 O     0.00000   -0.00067    2.34724
 49 Ti   -0.00000    0.00100   -3.82806
 50 Ti    0.00000   -0.00013    2.91386
 51 O    -2.48662   -0.00015   -0.91307
 52 O     2.48662   -0.00015   -0.91307
 53 O     0.00000   -0.00414    1.60468
 54 O     0.00000   -0.00092   -1.47257
 55 Ti   -0.00000    0.00394    1.99553
 56 Ti    0.00000   -0.00930   -1.57028
 57 O    -0.97766   -0.01461    0.25102
 58 O     0.97766   -0.01461    0.25102
 59 O     0.00000   -0.02407   -0.85931
 60 O     0.00000   -0.00217    0.00232
 61 Ti    0.00000   -0.01044   -0.01561
 62 Ti   -0.00000    0.00723    0.00641
 63 O    -0.02368   -0.01353    0.01028
 64 O     0.02368   -0.01353    0.01028
 65 O    -0.00000    0.00748    0.01154
 66 O     0.00000   -0.01657    0.00320
 67 Ti   -0.00000    0.00137    0.00850
 68 Ti    0.00000   -0.00981    0.00858
 69 O     0.01167    0.00226   -0.00531
 70 O    -0.01167    0.00226   -0.00531
 71 O    -0.00000    0.03134    0.01156
 72 O    -0.00000    0.34341   -0.07689
 73 N    -0.00000    0.15340    0.00333
 74 O     0.00000   -0.35850    0.10145
 75 N     0.00000   -0.13970   -0.04558

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.470237   16.694091    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.028296   17.883978    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.461066   18.143009    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304473   -0.016455   17.995725    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252876   -0.016455   17.995725    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.473381   19.301874    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478041   20.014815    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.053786   21.546003    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.456839   21.128414    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506657   -0.032383   21.497779    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050692   -0.032383   21.497779    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.448218   22.624215    ( 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    4.453831   16.695345    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.955832   17.888060    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.443857   18.144591    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304607    2.965716   17.995601    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252742    2.965716   17.995601    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.453330   19.308904    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.458441   20.015320    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.929132   21.537830    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.442286   21.140864    ( 0.0000,  0.0000,  0.0000)
  45 O      4.505870    2.945909   21.493440    ( 0.0000,  0.0000,  0.0000)
  46 O      2.051479    2.945909   21.493440    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427690   22.622745    ( 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    7.432793   16.695057    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.936458   17.890691    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425834   18.146580    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304162    5.948497   17.996411    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253188    5.948497   17.996411    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.439359   19.305788    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443734   20.014472    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.910351   21.545932    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.421911   21.134989    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507629    5.929592   21.483078    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049720    5.929592   21.483078    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.411354   22.623474    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.029214   25.838187    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.089670   25.237339    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.358547   24.733800    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.307603   25.359046    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:54:57  -2.89   +inf  -622.221294    2      1      
iter:   2  03:57:33  -3.55  -3.70  -622.221454    2      1      
iter:   3  04:00:08  -3.67  -3.74  -622.220709    2      1      
iter:   4  04:02:43  -4.14  -3.96  -622.220779    2      1      
iter:   5  04:05:17  -4.24  -4.02  -622.220730    2      1      
iter:   6  04:07:51  -4.33  -4.10  -622.220767    2      1      
iter:   7  04:10:26  -4.96  -4.22  -622.220733    2      1      
iter:   8  04:13:01  -5.12  -4.40  -622.220761    2      1      
iter:   9  04:15:35  -5.52  -4.51  -622.220735    2      1      
iter:  10  04:18:10  -5.91  -4.63  -622.220730    2      1      
iter:  11  04:20:46  -5.85  -4.71  -622.220720    2      1      
iter:  12  04:23:22  -6.41  -4.72  -622.220725    2      1      
iter:  13  04:25:58  -6.76  -4.72  -622.220725    1      1      
iter:  14  04:28:33  -6.48  -4.76  -622.220716    2      1      
iter:  15  04:31:10  -6.68  -5.17  -622.220718    2      1      
iter:  16  04:33:45  -7.49  -5.13  -622.220715    1      1      

Converged after 16 iterations.

Dipole moment: (-53.310574, -28.126978, 0.229962) |e|*Ang

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

Kinetic:       +664.173325
Potential:     -821.238925
External:        +0.000000
XC:            -497.378467
Entropy (-ST):   -0.006633
Local:          +32.226668
--------------------------
Free energy:   -622.224032
Extrapolated:  -622.220715

Fermi level: -6.04969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.81919    0.22212
  0   298     -6.72276    0.22196
  0   299     -5.53399    0.00127
  0   300     -5.31172    0.00014

  1   297     -6.79623    0.44419
  1   298     -6.74813    0.44403
  1   299     -5.30679    0.00026
  1   300     -5.30367    0.00026



Forces in eV/Ang:
  0 O     0.00000   -0.00058    2.34682
  1 Ti   -0.00000    0.00127   -3.82843
  2 Ti    0.00000   -0.00013    2.91244
  3 O    -2.48679    0.00012   -0.91311
  4 O     2.48679    0.00012   -0.91311
  5 O     0.00000   -0.00415    1.60367
  6 O     0.00000   -0.00100   -1.47009
  7 Ti    0.00000   -0.01351    1.99148
  8 Ti    0.00000   -0.00287   -1.56429
  9 O    -0.97695   -0.01497    0.25333
 10 O     0.97695   -0.01497    0.25333
 11 O     0.00000   -0.02523   -0.84009
 12 O     0.00000   -0.00510   -0.00223
 13 Ti   -0.00000    0.00660   -0.01754
 14 Ti    0.00000   -0.00385    0.01594
 15 O    -0.02963   -0.00067    0.00455
 16 O     0.02963   -0.00067    0.00455
 17 O    -0.00000    0.01503    0.01482
 18 O     0.00000   -0.01320   -0.02896
 19 Ti   -0.00000    0.01408   -0.00326
 20 Ti    0.00000   -0.00959   -0.00357
 21 O     0.00819    0.01133   -0.03043
 22 O    -0.00819    0.01133   -0.03043
 23 O    -0.00000    0.06406    0.02187
 24 O     0.00000   -0.00049    2.34695
 25 Ti    0.00000   -0.00005   -3.82829
 26 Ti    0.00000   -0.00003    2.91291
 27 O    -2.48681   -0.00016   -0.91314
 28 O     2.48681   -0.00016   -0.91314
 29 O     0.00000   -0.00400    1.60572
 30 O     0.00000   -0.00397   -1.47098
 31 Ti   -0.00000    0.00311    1.98631
 32 Ti    0.00000   -0.00028   -1.56199
 33 O    -0.97533   -0.01335    0.25279
 34 O     0.97533   -0.01335    0.25279
 35 O     0.00000   -0.02875   -0.84358
 36 O     0.00000   -0.01847    0.01302
 37 Ti   -0.00000    0.01565   -0.02980
 38 Ti    0.00000   -0.00368    0.00885
 39 O    -0.03724   -0.00285    0.00643
 40 O     0.03724   -0.00285    0.00643
 41 O    -0.00000    0.00433    0.00642
 42 O    -0.00000    0.00519   -0.03701
 43 Ti   -0.00000    0.01916    0.00589
 44 Ti    0.00000   -0.00572   -0.01167
 45 O     0.03613   -0.01087    0.00224
 46 O    -0.03613   -0.01087    0.00224
 47 O    -0.00000    0.04254   -0.00368
 48 O     0.00000   -0.00065    2.34697
 49 Ti   -0.00000    0.00065   -3.82852
 50 Ti    0.00000   -0.00016    2.91317
 51 O    -2.48672   -0.00016   -0.91310
 52 O     2.48672   -0.00016   -0.91310
 53 O     0.00000   -0.00428    1.60586
 54 O     0.00000   -0.00103   -1.47206
 55 Ti   -0.00000    0.00624    1.99486
 56 Ti    0.00000   -0.01032   -1.56747
 57 O    -0.97705   -0.01456    0.25044
 58 O     0.97705   -0.01456    0.25044
 59 O     0.00000   -0.02514   -0.85859
 60 O     0.00000   -0.00197    0.00637
 61 Ti    0.00000   -0.00997   -0.02624
 62 Ti   -0.00000    0.00719    0.00444
 63 O    -0.02728   -0.01653    0.01263
 64 O     0.02728   -0.01653    0.01263
 65 O    -0.00000    0.00485    0.01000
 66 O     0.00000   -0.01926    0.00185
 67 Ti   -0.00000    0.01424    0.01095
 68 Ti    0.00000   -0.00345    0.00399
 69 O     0.02467    0.01033   -0.00350
 70 O    -0.02467    0.01033   -0.00350
 71 O    -0.00000    0.04201    0.00621
 72 O    -0.00000    0.14917   -0.03175
 73 N    -0.00000    0.23053    0.03792
 74 O     0.00000   -0.20339    0.04160
 75 N     0.00000   -0.23090   -0.02604

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.469468   16.694348    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.029882   17.884357    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.460483   18.143125    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304665   -0.017148   17.995942    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252684   -0.017148   17.995942    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.472851   19.302189    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477783   20.014888    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.055663   21.546437    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.455544   21.128626    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506493   -0.032971   21.498755    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050856   -0.032971   21.498755    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.446857   22.624059    ( 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    4.453517   16.695442    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.954427   17.888422    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.443359   18.144558    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304784    2.964916   17.996269    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252565    2.964916   17.996269    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452805   19.309183    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.457959   20.015654    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.927640   21.537811    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.440633   21.141089    ( 0.0000,  0.0000,  0.0000)
  45 O      4.505769    2.945117   21.492913    ( 0.0000,  0.0000,  0.0000)
  46 O      2.051580    2.945117   21.492913    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.426667   22.622928    ( 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    7.431862   16.695614    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.934908   17.891596    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425417   18.146897    ( 0.0000,  0.0000,  0.0000)
  63 O      1.304050    5.947885   17.996858    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253299    5.947885   17.996858    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.438897   19.306799    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443689   20.014685    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.908486   21.546063    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.420337   21.135972    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507405    5.928157   21.483426    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049944    5.928157   21.483426    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.409852   22.623983    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.032399   25.842177    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.086446   25.233030    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.350315   24.725484    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.306263   25.357289    ( 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  05:22:02  -3.04   +inf  -622.220640    2      1      
iter:   2  05:24:39  -3.73  -3.84  -622.220795    2      1      
iter:   3  05:27:14  -3.91  -3.88  -622.220431    2      1      
iter:   4  05:29:49  -4.37  -4.07  -622.220486    2      1      
iter:   5  05:32:23  -4.43  -4.11  -622.220466    2      1      
iter:   6  05:34:56  -4.58  -4.23  -622.220494    2      1      
iter:   7  05:37:31  -5.18  -4.35  -622.220478    2      1      
iter:   8  05:40:05  -5.29  -4.56  -622.220505    2      1      
iter:   9  05:42:40  -5.62  -4.71  -622.220499    2      1      
iter:  10  05:45:15  -6.09  -4.76  -622.220498    2      1      
iter:  11  05:47:50  -6.16  -4.79  -622.220488    2      1      
iter:  12  05:50:26  -6.55  -4.86  -622.220487    1      1      
iter:  13  05:53:01  -6.83  -4.91  -622.220484    1      1      
iter:  14  05:55:37  -6.94  -5.04  -622.220481    1      1      
iter:  15  05:58:13  -7.44  -5.28  -622.220481    1      1      

Converged after 15 iterations.

Dipole moment: (-53.310619, -27.744089, 0.230664) |e|*Ang

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

Kinetic:       +664.577810
Potential:     -821.577885
External:        +0.000000
XC:            -497.443355
Entropy (-ST):   -0.006765
Local:          +32.226330
--------------------------
Free energy:   -622.223864
Extrapolated:  -622.220481

Fermi level: -6.04673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.80338    0.22211
  0   298     -6.72208    0.22196
  0   299     -5.53332    0.00130
  0   300     -5.31128    0.00014

  1   297     -6.79555    0.44420
  1   298     -6.74746    0.44404
  1   299     -5.30610    0.00027
  1   300     -5.30299    0.00026



Forces in eV/Ang:
  0 O     0.00000   -0.00066    2.34708
  1 Ti   -0.00000    0.00146   -3.82854
  2 Ti    0.00000   -0.00011    2.91257
  3 O    -2.48671    0.00012   -0.91285
  4 O     2.48671    0.00012   -0.91285
  5 O     0.00000   -0.00436    1.60422
  6 O     0.00000   -0.00086   -1.46981
  7 Ti    0.00000   -0.01432    1.99165
  8 Ti    0.00000   -0.00307   -1.56227
  9 O    -0.97737   -0.01570    0.25365
 10 O     0.97737   -0.01570    0.25365
 11 O     0.00000   -0.02559   -0.83909
 12 O     0.00000   -0.00337    0.00021
 13 Ti   -0.00000    0.00890   -0.02167
 14 Ti    0.00000   -0.00245    0.01760
 15 O    -0.03426   -0.00179    0.00565
 16 O     0.03426   -0.00179    0.00565
 17 O    -0.00000    0.01580    0.01374
 18 O     0.00000   -0.01112   -0.03102
 19 Ti   -0.00000    0.02224   -0.00384
 20 Ti    0.00000   -0.01225   -0.00508
 21 O     0.01133    0.00985   -0.03558
 22 O    -0.01133    0.00985   -0.03558
 23 O    -0.00000    0.08236    0.02666
 24 O     0.00000   -0.00050    2.34717
 25 Ti   -0.00000    0.00012   -3.82818
 26 Ti    0.00000   -0.00003    2.91304
 27 O    -2.48677   -0.00016   -0.91290
 28 O     2.48677   -0.00016   -0.91290
 29 O     0.00000   -0.00410    1.60584
 30 O     0.00000   -0.00416   -1.47057
 31 Ti   -0.00000    0.00222    1.98530
 32 Ti   -0.00000    0.00026   -1.55964
 33 O    -0.97527   -0.01390    0.25307
 34 O     0.97527   -0.01390    0.25307
 35 O     0.00000   -0.03030   -0.84048
 36 O     0.00000   -0.02166    0.01802
 37 Ti   -0.00000    0.01555   -0.03578
 38 Ti    0.00000   -0.00321    0.01042
 39 O    -0.04183   -0.00264    0.00488
 40 O     0.04183   -0.00264    0.00488
 41 O    -0.00000    0.00307    0.00541
 42 O    -0.00000    0.01266   -0.04407
 43 Ti   -0.00000    0.02068    0.00427
 44 Ti    0.00000   -0.00085   -0.01258
 45 O     0.04183   -0.01620    0.00166
 46 O    -0.04183   -0.01620    0.00166
 47 O    -0.00000    0.04726   -0.00239
 48 O     0.00000   -0.00064    2.34727
 49 Ti   -0.00000    0.00038   -3.82848
 50 Ti    0.00000   -0.00018    2.91335
 51 O    -2.48666   -0.00017   -0.91285
 52 O     2.48666   -0.00017   -0.91285
 53 O     0.00000   -0.00442    1.60692
 54 O     0.00000   -0.00112   -1.47186
 55 Ti   -0.00000    0.00776    1.99444
 56 Ti    0.00000   -0.01109   -1.56535
 57 O    -0.97700   -0.01465    0.25026
 58 O     0.97700   -0.01465    0.25026
 59 O     0.00000   -0.02609   -0.85872
 60 O     0.00000   -0.00221    0.00898
 61 Ti    0.00000   -0.00914   -0.03367
 62 Ti   -0.00000    0.00743    0.00187
 63 O    -0.02817   -0.01868    0.01405
 64 O     0.02817   -0.01868    0.01405
 65 O    -0.00000    0.00200    0.00927
 66 O     0.00000   -0.01983    0.00091
 67 Ti   -0.00000    0.02637    0.01088
 68 Ti   -0.00000    0.00188   -0.00190
 69 O     0.03304    0.01750   -0.00379
 70 O    -0.03304    0.01750   -0.00379
 71 O    -0.00000    0.05677    0.00168
 72 O    -0.00000    0.05497   -0.00361
 73 N    -0.00000    0.25389    0.04403
 74 O     0.00000   -0.01414    0.01071
 75 N     0.00000   -0.30121   -0.01758

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.468902   16.694340    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.030472   17.884242    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.460163   18.143509    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304317   -0.017620   17.996093    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253033   -0.017620   17.996093    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.472895   19.302536    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477333   20.014412    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.055800   21.546654    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.454674   21.128474    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506488   -0.032846   21.498048    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050861   -0.032846   21.498048    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.448117   22.624318    ( 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    4.453073   16.695565    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.954143   17.887967    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.443054   18.144615    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304281    2.964266   17.996937    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253068    2.964266   17.996937    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452642   19.309276    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.457646   20.015295    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.927868   21.537787    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.439425   21.140824    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506333    2.944685   21.492504    ( 0.0000,  0.0000,  0.0000)
  46 O      2.051016    2.944685   21.492504    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.427694   22.622900    ( 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    7.431224   16.696086    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.934059   17.891751    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425420   18.147313    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303466    5.947092   17.997493    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253883    5.947092   17.997493    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.438699   19.307642    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.443293   20.014921    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.908364   21.546282    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.419266   21.136599    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507626    5.927553   21.483317    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049724    5.927553   21.483317    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.410656   22.624510    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.039398   25.843848    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.086114   25.228683    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.341692   24.721340    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.303120   25.356311    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:41:09  -3.05   +inf  -622.223892    3      1      
iter:   2  06:43:45  -3.81  -3.46  -622.222635    2      1      
iter:   3  06:46:22  -3.84  -3.54  -622.220541    3      1      
iter:   4  06:48:57  -4.40  -3.85  -622.220426    2      1      
iter:   5  06:51:32  -4.39  -3.96  -622.220144    2      1      
iter:   6  06:54:06  -4.23  -4.06  -622.220419    3      1      
iter:   7  06:56:42  -4.78  -3.98  -622.220326    2      1      
iter:   8  06:59:17  -5.05  -4.07  -622.220232    2      1      
iter:   9  07:01:52  -5.44  -4.23  -622.220184    2      1      
iter:  10  07:04:28  -5.37  -4.39  -622.220140    2      1      
iter:  11  07:07:03  -6.05  -4.56  -622.220149    2      1      
iter:  12  07:09:39  -6.21  -4.62  -622.220155    2      1      
iter:  13  07:12:14  -6.28  -4.66  -622.220149    2      1      
iter:  14  07:14:50  -6.57  -4.97  -622.220155    2      1      
iter:  15  07:17:26  -6.62  -5.00  -622.220158    2      1      
iter:  16  07:20:02  -6.59  -4.91  -622.220177    2      1      
iter:  17  07:22:37  -6.67  -5.36  -622.220182    2      1      
iter:  18  07:25:13  -7.24  -5.45  -622.220182    1      1      
iter:  19  07:27:43  -7.65  -5.48  -622.220182    1      1      

Converged after 19 iterations.

Dipole moment: (-53.310241, -27.644254, 0.230803) |e|*Ang

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

Kinetic:       +665.714140
Potential:     -822.468900
External:        +0.000000
XC:            -497.688055
Entropy (-ST):   -0.006926
Local:          +32.226096
--------------------------
Free energy:   -622.223645
Extrapolated:  -622.220182

Fermi level: -6.04351

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.78214    0.22208
  0   298     -6.72197    0.22197
  0   299     -5.53304    0.00134
  0   300     -5.30874    0.00014

  1   297     -6.78149    0.44417
  1   298     -6.74737    0.44405
  1   299     -5.30579    0.00028
  1   300     -5.30272    0.00027



Forces in eV/Ang:
  0 O     0.00000   -0.00068    2.34703
  1 Ti   -0.00000    0.00179   -3.82899
  2 Ti    0.00000   -0.00012    2.91286
  3 O    -2.48657    0.00009   -0.91282
  4 O     2.48657    0.00009   -0.91282
  5 O     0.00000   -0.00443    1.60482
  6 O     0.00000   -0.00080   -1.47079
  7 Ti    0.00000   -0.01357    1.99452
  8 Ti    0.00000   -0.00361   -1.56414
  9 O    -0.97889   -0.01661    0.25436
 10 O     0.97889   -0.01661    0.25436
 11 O     0.00000   -0.02593   -0.84341
 12 O    -0.00000    0.00072    0.00289
 13 Ti   -0.00000    0.00874   -0.01259
 14 Ti   -0.00000    0.00233    0.01498
 15 O    -0.02248   -0.00456    0.00536
 16 O     0.02248   -0.00456    0.00536
 17 O    -0.00000    0.01072   -0.00125
 18 O     0.00000   -0.00474   -0.01253
 19 Ti   -0.00000    0.03079   -0.00135
 20 Ti    0.00000   -0.01044   -0.00610
 21 O     0.01590    0.00356   -0.02868
 22 O    -0.01590    0.00356   -0.02868
 23 O    -0.00000    0.05496    0.01961
 24 O     0.00000   -0.00045    2.34719
 25 Ti    0.00000   -0.00011   -3.82859
 26 Ti    0.00000   -0.00006    2.91327
 27 O    -2.48661   -0.00013   -0.91288
 28 O     2.48661   -0.00013   -0.91288
 29 O     0.00000   -0.00413    1.60719
 30 O     0.00000   -0.00407   -1.47138
 31 Ti   -0.00000    0.00094    1.98782
 32 Ti   -0.00000    0.00011   -1.56435
 33 O    -0.97666   -0.01368    0.25395
 34 O     0.97666   -0.01368    0.25395
 35 O     0.00000   -0.03118   -0.84285
 36 O     0.00000   -0.01960    0.01685
 37 Ti   -0.00000    0.00613   -0.02516
 38 Ti    0.00000   -0.00277    0.01081
 39 O    -0.02537   -0.00235    0.00019
 40 O     0.02537   -0.00235    0.00019
 41 O     0.00000   -0.00018   -0.00159
 42 O    -0.00000    0.01960   -0.02829
 43 Ti   -0.00000    0.01975    0.00074
 44 Ti   -0.00000    0.00356   -0.00501
 45 O     0.02942   -0.01275   -0.00023
 46 O    -0.02942   -0.01275   -0.00023
 47 O    -0.00000    0.02488    0.00327
 48 O     0.00000   -0.00070    2.34729
 49 Ti   -0.00000    0.00033   -3.82910
 50 Ti    0.00000   -0.00016    2.91361
 51 O    -2.48649   -0.00018   -0.91282
 52 O     2.48649   -0.00018   -0.91282
 53 O     0.00000   -0.00460    1.60845
 54 O     0.00000   -0.00140   -1.47268
 55 Ti   -0.00000    0.00836    1.99653
 56 Ti    0.00000   -0.01076   -1.56700
 57 O    -0.97844   -0.01506    0.25118
 58 O     0.97844   -0.01506    0.25118
 59 O     0.00000   -0.02735   -0.86049
 60 O     0.00000   -0.00113    0.00855
 61 Ti    0.00000   -0.00136   -0.02495
 62 Ti   -0.00000    0.00246    0.00041
 63 O    -0.01149   -0.01483    0.01130
 64 O     0.01149   -0.01483    0.01130
 65 O     0.00000   -0.00368    0.00010
 66 O     0.00000   -0.01138    0.00283
 67 Ti   -0.00000    0.03664    0.00584
 68 Ti   -0.00000    0.00637   -0.00967
 69 O     0.02779    0.02123   -0.00286
 70 O    -0.02779    0.02123   -0.00286
 71 O    -0.00000    0.04255   -0.00472
 72 O     0.00000   -0.17475    0.08944
 73 N    -0.00000    0.16462    0.05140
 74 O    -0.00000    0.22017   -0.08582
 75 N     0.00000   -0.18894   -0.00322

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.468298   16.694210    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.030762   17.883924    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.459991   18.144345    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303492   -0.018113   17.996319    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253857   -0.018113   17.996319    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.473408   19.302946    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.476492   20.013658    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.055351   21.546716    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.453803   21.128244    ( 0.0000,  0.0000,  0.0000)
  21 O      4.506806   -0.032496   21.496556    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050544   -0.032496   21.496556    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.450824   22.625001    ( 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    4.451947   16.695944    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.954080   17.887001    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.442623   18.144942    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303204    2.963628   17.997530    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254145    2.963628   17.997530    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452645   19.309547    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.457579   20.014434    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.928540   21.537937    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.438199   21.140523    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507508    2.944117   21.492034    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049842    2.944117   21.492034    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.429533   22.622794    ( 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    7.430635   16.696573    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.933284   17.891317    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425539   18.147871    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302651    5.945938   17.998316    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254699    5.945938   17.998316    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.438713   19.308471    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442487   20.015381    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.908889   21.546622    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.418309   21.137154    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508224    5.927448   21.483072    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049126    5.927448   21.483072    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.412713   22.625063    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.045358   25.846286    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.088894   25.226817    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.334866   24.719064    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.298073   25.354836    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:37:40  -3.00   +inf  -622.223768    3      1      
iter:   2  07:40:17  -3.73  -3.40  -622.221876    2      1      
iter:   3  07:42:52  -3.67  -3.47  -622.218267    3      1      
iter:   4  07:45:28  -4.27  -3.74  -622.217985    2      1      
iter:   5  07:48:02  -4.13  -3.85  -622.217409    2      1      
iter:   6  07:50:37  -4.23  -3.99  -622.217517    2      1      
iter:   7  07:53:11  -4.79  -3.99  -622.217465    2      1      
iter:   8  07:55:45  -4.86  -4.08  -622.217409    2      1      
iter:   9  07:58:22  -4.75  -4.25  -622.217438    2      1      
iter:  10  08:00:57  -5.50  -4.37  -622.217395    2      1      
iter:  11  08:03:33  -5.96  -4.57  -622.217402    2      1      
iter:  12  08:06:08  -5.64  -4.61  -622.217456    2      1      
iter:  13  08:08:44  -6.19  -4.73  -622.217446    2      1      
iter:  14  08:11:20  -6.40  -4.89  -622.217437    1      1      
iter:  15  08:13:55  -6.53  -5.04  -622.217448    2      1      
iter:  16  08:16:31  -6.83  -5.16  -622.217447    1      1      
iter:  17  08:19:06  -7.07  -5.24  -622.217440    1      1      
iter:  18  08:21:41  -7.23  -5.41  -622.217439    1      1      
iter:  19  08:24:15  -7.50  -5.60  -622.217437    1      1      

Converged after 19 iterations.

Dipole moment: (-53.309567, -27.622704, 0.228903) |e|*Ang

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

Kinetic:       +666.816493
Potential:     -823.314522
External:        +0.000000
XC:            -497.942870
Entropy (-ST):   -0.006899
Local:          +32.226912
--------------------------
Free energy:   -622.220887
Extrapolated:  -622.217437

Fermi level: -6.04520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.78512    0.22209
  0   298     -6.72367    0.22197
  0   299     -5.53447    0.00134
  0   300     -5.30618    0.00014

  1   297     -6.78450    0.44417
  1   298     -6.74910    0.44405
  1   299     -5.30720    0.00028
  1   300     -5.30417    0.00027



Forces in eV/Ang:
  0 O     0.00000   -0.00066    2.34747
  1 Ti   -0.00000    0.00224   -3.82959
  2 Ti    0.00000   -0.00013    2.91374
  3 O    -2.48611    0.00002   -0.91280
  4 O     2.48611    0.00002   -0.91280
  5 O     0.00000   -0.00448    1.60552
  6 O     0.00000   -0.00093   -1.47309
  7 Ti    0.00000   -0.01100    1.99944
  8 Ti    0.00000   -0.00428   -1.56937
  9 O    -0.98162   -0.01787    0.25499
 10 O     0.98162   -0.01787    0.25499
 11 O     0.00000   -0.02687   -0.85295
 12 O    -0.00000    0.00486    0.00588
 13 Ti   -0.00000    0.00619    0.00464
 14 Ti   -0.00000    0.00836    0.00709
 15 O     0.00244   -0.01094    0.00450
 16 O    -0.00244   -0.01094    0.00450
 17 O     0.00000   -0.00138   -0.02239
 18 O    -0.00000    0.00983    0.01806
 19 Ti   -0.00000    0.04340    0.00433
 20 Ti    0.00000   -0.00627   -0.00822
 21 O     0.01317   -0.00389   -0.01645
 22 O    -0.01317   -0.00389   -0.01645
 23 O    -0.00000    0.00525    0.00292
 24 O     0.00000   -0.00037    2.34777
 25 Ti    0.00000   -0.00072   -3.82934
 26 Ti    0.00000   -0.00013    2.91403
 27 O    -2.48613   -0.00007   -0.91284
 28 O     2.48613   -0.00007   -0.91284
 29 O     0.00000   -0.00417    1.60981
 30 O     0.00000   -0.00365   -1.47350
 31 Ti    0.00000   -0.00071    1.99327
 32 Ti    0.00000   -0.00100   -1.57417
 33 O    -0.97963   -0.01306    0.25465
 34 O     0.97963   -0.01306    0.25465
 35 O     0.00000   -0.03129   -0.85070
 36 O     0.00000   -0.00842    0.01013
 37 Ti    0.00000   -0.00831   -0.00137
 38 Ti   -0.00000    0.00111    0.00856
 39 O     0.00720   -0.00581   -0.00426
 40 O    -0.00720   -0.00581   -0.00426
 41 O     0.00000   -0.00702   -0.00961
 42 O    -0.00000    0.02256    0.00587
 43 Ti   -0.00000    0.02190   -0.00492
 44 Ti   -0.00000    0.00954    0.00424
 45 O    -0.00071   -0.00450   -0.00620
 46 O     0.00071   -0.00450   -0.00620
 47 O     0.00000   -0.00822    0.00819
 48 O     0.00000   -0.00084    2.34783
 49 Ti   -0.00000    0.00055   -3.83022
 50 Ti    0.00000   -0.00009    2.91433
 51 O    -2.48598   -0.00017   -0.91277
 52 O     2.48598   -0.00017   -0.91277
 53 O     0.00000   -0.00489    1.61049
 54 O     0.00000   -0.00187   -1.47459
 55 Ti   -0.00000    0.00740    2.00062
 56 Ti    0.00000   -0.00930   -1.57193
 57 O    -0.98164   -0.01599    0.25286
 58 O     0.98164   -0.01599    0.25286
 59 O     0.00000   -0.02925   -0.86353
 60 O    -0.00000    0.00037    0.00732
 61 Ti   -0.00000    0.01006   -0.00355
 62 Ti    0.00000   -0.00609   -0.00005
 63 O     0.01572   -0.00764    0.00603
 64 O    -0.01572   -0.00764    0.00603
 65 O     0.00000   -0.01266   -0.01227
 66 O    -0.00000    0.00697    0.00218
 67 Ti   -0.00000    0.04784   -0.00216
 68 Ti   -0.00000    0.01060   -0.02066
 69 O     0.01017    0.01798   -0.00173
 70 O    -0.01017    0.01798   -0.00173
 71 O    -0.00000    0.00979   -0.01189
 72 O     0.00000   -0.28287    0.06818
 73 N     0.00000   -0.26411    0.15581
 74 O    -0.00000    0.36345   -0.12137
 75 N    -0.00000    0.21310   -0.07406

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.467582   16.694078    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.031263   17.883890    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.459947   18.145377    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302885   -0.018858   17.996611    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254464   -0.018858   17.996611    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.473953   19.303076    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.475500   20.013374    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.054877   21.546795    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.452799   21.128009    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507289   -0.032337   21.495112    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050061   -0.032337   21.495112    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.453177   22.625606    ( 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    4.450366   16.696386    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.953501   17.886273    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.442022   18.145410    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302425    2.962826   17.998029    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254924    2.962826   17.998029    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452550   19.309977    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.457627   20.014013    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.928957   21.538142    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.436722   21.140516    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508468    2.943415   21.491272    ( 0.0000,  0.0000,  0.0000)
  46 O      2.048881    2.943415   21.491272    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.430895   22.622743    ( 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    7.429933   16.697090    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.932442   17.891043    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425463   18.148558    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302243    5.944570   17.999191    ( 0.0000,  0.0000,  0.0000)
  64 O      5.255106    5.944570   17.999191    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.438692   19.309228    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441699   20.016100    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.909476   21.546867    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.417212   21.137659    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508625    5.927333   21.482851    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048725    5.927333   21.482851    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.414630   22.625583    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.047567   25.850175    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.087512   25.228130    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.332335   24.714755    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.296571   25.350930    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:52:13  -3.43   +inf  -622.216793    2      1      
iter:   2  08:54:49  -4.21  -3.91  -622.216868    2      1      
iter:   3  08:57:26  -4.58  -3.93  -622.216774    2      1      
iter:   4  09:00:00  -4.81  -4.07  -622.216753    2      1      
iter:   5  09:02:35  -4.90  -4.19  -622.216753    2      1      
iter:   6  09:05:10  -5.07  -4.36  -622.216815    2      1      
iter:   7  09:07:45  -5.62  -4.47  -622.216808    2      1      
iter:   8  09:10:20  -5.88  -4.64  -622.216818    2      1      
iter:   9  09:12:55  -5.89  -4.77  -622.216824    2      1      
iter:  10  09:15:31  -6.50  -4.83  -622.216815    2      1      
iter:  11  09:18:07  -6.70  -4.98  -622.216818    2      1      
iter:  12  09:20:43  -6.97  -5.11  -622.216817    1      1      
iter:  13  09:23:19  -7.30  -5.35  -622.216820    2      1      
iter:  14  09:25:53  -7.57  -5.46  -622.216822    1      1      

Converged after 14 iterations.

Dipole moment: (-53.309102, -27.529761, 0.230325) |e|*Ang

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

Kinetic:       +667.141193
Potential:     -823.552849
External:        +0.000000
XC:            -498.027387
Entropy (-ST):   -0.006908
Local:          +32.225676
--------------------------
Free energy:   -622.220276
Extrapolated:  -622.216822

Fermi level: -6.04354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.78199    0.22208
  0   298     -6.72237    0.22197
  0   299     -5.53285    0.00134
  0   300     -5.30306    0.00014

  1   297     -6.78136    0.44417
  1   298     -6.74784    0.44406
  1   299     -5.30567    0.00028
  1   300     -5.30256    0.00027



Forces in eV/Ang:
  0 O     0.00000   -0.00069    2.34759
  1 Ti   -0.00000    0.00274   -3.83033
  2 Ti    0.00000   -0.00014    2.91438
  3 O    -2.48574   -0.00007   -0.91291
  4 O     2.48574   -0.00007   -0.91291
  5 O     0.00000   -0.00461    1.60585
  6 O     0.00000   -0.00114   -1.47499
  7 Ti    0.00000   -0.00847    2.00339
  8 Ti    0.00000   -0.00467   -1.57422
  9 O    -0.98399   -0.01931    0.25541
 10 O     0.98399   -0.01931    0.25541
 11 O     0.00000   -0.02799   -0.85982
 12 O    -0.00000    0.00726    0.00930
 13 Ti   -0.00000    0.00308    0.01492
 14 Ti   -0.00000    0.00817   -0.00370
 15 O     0.01993   -0.01520    0.00534
 16 O    -0.01993   -0.01520    0.00534
 17 O     0.00000   -0.01601   -0.03513
 18 O    -0.00000    0.02778    0.03524
 19 Ti   -0.00000    0.05250    0.00950
 20 Ti    0.00000   -0.00283   -0.01131
 21 O     0.00391   -0.01074   -0.00340
 22 O    -0.00391   -0.01074   -0.00340
 23 O     0.00000   -0.02942   -0.00731
 24 O     0.00000   -0.00027    2.34805
 25 Ti    0.00000   -0.00126   -3.83017
 26 Ti    0.00000   -0.00019    2.91456
 27 O    -2.48578   -0.00001   -0.91296
 28 O     2.48578   -0.00001   -0.91296
 29 O     0.00000   -0.00423    1.61186
 30 O     0.00000   -0.00315   -1.47521
 31 Ti    0.00000   -0.00243    1.99751
 32 Ti    0.00000   -0.00251   -1.58152
 33 O    -0.98205   -0.01278    0.25492
 34 O     0.98205   -0.01278    0.25492
 35 O     0.00000   -0.03150   -0.85588
 36 O    -0.00000    0.00779    0.00639
 37 Ti    0.00000   -0.01593    0.01581
 38 Ti   -0.00000    0.00745    0.00552
 39 O     0.02916   -0.00834   -0.00615
 40 O    -0.02916   -0.00834   -0.00615
 41 O     0.00000   -0.01513   -0.01365
 42 O    -0.00000    0.02273    0.02712
 43 Ti   -0.00000    0.03029   -0.00780
 44 Ti   -0.00000    0.01936    0.00573
 45 O    -0.02549   -0.00148   -0.00930
 46 O     0.02549   -0.00148   -0.00930
 47 O     0.00000   -0.03158    0.00982
 48 O     0.00000   -0.00099    2.34809
 49 Ti   -0.00000    0.00066   -3.83143
 50 Ti    0.00000   -0.00004    2.91481
 51 O    -2.48556   -0.00015   -0.91285
 52 O     2.48556   -0.00015   -0.91285
 53 O     0.00000   -0.00521    1.61234
 54 O     0.00000   -0.00237   -1.47612
 55 Ti   -0.00000    0.00655    2.00352
 56 Ti    0.00000   -0.00787   -1.57642
 57 O    -0.98443   -0.01687    0.25435
 58 O     0.98443   -0.01687    0.25435
 59 O     0.00000   -0.03159   -0.86439
 60 O    -0.00000    0.00331    0.00592
 61 Ti   -0.00000    0.01410    0.01191
 62 Ti    0.00000   -0.01240   -0.00287
 63 O     0.03151    0.00153    0.00137
 64 O    -0.03151    0.00153    0.00137
 65 O     0.00000   -0.02142   -0.02283
 66 O    -0.00000    0.02431   -0.00691
 67 Ti   -0.00000    0.05354   -0.00503
 68 Ti   -0.00000    0.01425   -0.03085
 69 O    -0.00175    0.01456    0.00151
 70 O     0.00175    0.01456    0.00151
 71 O     0.00000   -0.01977   -0.01766
 72 O     0.00000   -0.41007    0.11624
 73 N     0.00000   -0.16757    0.07755
 74 O    -0.00000    0.40659   -0.15315
 75 N    -0.00000    0.20888   -0.01469

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.467677   16.693901    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.030566   17.883907    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.460406   18.145857    ( 0.0000,  0.0000,  0.0000)
  15 O      1.302804   -0.019123   17.996706    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254545   -0.019123   17.996706    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.474378   19.302430    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.475401   20.013744    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.052669   21.546706    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.453000   21.127525    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507670   -0.032005   21.493546    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049679   -0.032005   21.493546    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.454887   22.625857    ( 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    4.449727   16.696577    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.953779   17.885941    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.442069   18.145761    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302383    2.962667   17.997857    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254967    2.962667   17.997857    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452613   19.309922    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.458143   20.014133    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.930653   21.538172    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.437017   21.140461    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508598    2.943550   21.490915    ( 0.0000,  0.0000,  0.0000)
  46 O      2.048751    2.943550   21.490915    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.431930   22.622680    ( 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    7.430120   16.697091    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.933108   17.890633    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425488   18.148802    ( 0.0000,  0.0000,  0.0000)
  63 O      1.302574    5.944136   17.999460    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254775    5.944136   17.999460    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.438705   19.308736    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441623   20.016346    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.911686   21.546826    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.417622   21.136959    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508785    5.928256   21.482471    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048564    5.928256   21.482471    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.416373   22.625407    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.042322   25.851368    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.086775   25.232372    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.339247   24.714772    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.299683   25.348373    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:49:16  -3.12   +inf  -622.228167    4      1      
iter:   2  09:51:52  -3.88  -3.51  -622.226476    2      1      
iter:   3  09:54:28  -4.07  -3.58  -622.223322    3      1      
iter:   4  09:57:03  -4.61  -3.85  -622.223292    2      1      
iter:   5  09:59:39  -4.41  -3.89  -622.222237    3      1      
iter:   6  10:02:12  -4.20  -4.04  -622.221744    3      1      
iter:   7  10:04:47  -4.93  -4.04  -622.221687    2      1      
iter:   8  10:07:22  -5.01  -4.24  -622.221551    2      1      
iter:   9  10:09:57  -5.40  -4.24  -622.221532    2      1      
iter:  10  10:12:33  -5.40  -4.37  -622.221555    2      1      
iter:  11  10:15:10  -5.80  -4.54  -622.221503    2      1      
iter:  12  10:17:46  -6.08  -4.58  -622.221496    1      1      
iter:  13  10:20:21  -6.41  -4.63  -622.221502    2      1      
iter:  14  10:22:57  -6.35  -4.96  -622.221486    2      1      
iter:  15  10:25:34  -6.60  -5.04  -622.221481    2      1      
iter:  16  10:28:09  -7.02  -5.05  -622.221481    1      1      
iter:  17  10:30:44  -6.85  -5.25  -622.221467    2      1      
iter:  18  10:33:20  -7.48  -5.46  -622.221469    2      1      

Converged after 18 iterations.

Dipole moment: (-53.309150, -27.695292, 0.230299) |e|*Ang

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

Kinetic:       +666.225273
Potential:     -822.830958
External:        +0.000000
XC:            -497.835021
Entropy (-ST):   -0.006773
Local:          +32.222623
--------------------------
Free energy:   -622.224855
Extrapolated:  -622.221469

Fermi level: -6.04588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.79798    0.22210
  0   298     -6.72246    0.22197
  0   299     -5.53297    0.00131
  0   300     -5.30297    0.00013

  1   297     -6.79594    0.44420
  1   298     -6.74794    0.44405
  1   299     -5.30572    0.00027
  1   300     -5.30269    0.00026



Forces in eV/Ang:
  0 O     0.00000   -0.00067    2.34765
  1 Ti   -0.00000    0.00290   -3.83036
  2 Ti    0.00000   -0.00012    2.91453
  3 O    -2.48572   -0.00009   -0.91324
  4 O     2.48572   -0.00009   -0.91324
  5 O     0.00000   -0.00456    1.60504
  6 O     0.00000   -0.00127   -1.47592
  7 Ti    0.00000   -0.00735    2.00500
  8 Ti    0.00000   -0.00446   -1.57543
  9 O    -0.98433   -0.01950    0.25536
 10 O     0.98433   -0.01950    0.25536
 11 O     0.00000   -0.02856   -0.86104
 12 O    -0.00000    0.00589    0.00701
 13 Ti   -0.00000    0.00047    0.01446
 14 Ti   -0.00000    0.00223   -0.00904
 15 O     0.02006   -0.01418    0.00635
 16 O    -0.02006   -0.01418    0.00635
 17 O     0.00000   -0.02053   -0.02854
 18 O    -0.00000    0.03013    0.02830
 19 Ti   -0.00000    0.04249    0.00902
 20 Ti    0.00000   -0.00037   -0.01386
 21 O    -0.00465   -0.01386    0.00429
 22 O     0.00465   -0.01386    0.00429
 23 O     0.00000   -0.03745   -0.00952
 24 O     0.00000   -0.00023    2.34816
 25 Ti    0.00000   -0.00147   -3.83023
 26 Ti    0.00000   -0.00025    2.91465
 27 O    -2.48574    0.00000   -0.91327
 28 O     2.48574    0.00000   -0.91327
 29 O     0.00000   -0.00426    1.61173
 30 O     0.00000   -0.00295   -1.47615
 31 Ti    0.00000   -0.00266    1.99938
 32 Ti    0.00000   -0.00344   -1.58152
 33 O    -0.98236   -0.01265    0.25456
 34 O     0.98236   -0.01265    0.25456
 35 O     0.00000   -0.03092   -0.85717
 36 O    -0.00000    0.01790    0.00201
 37 Ti    0.00000   -0.01240    0.01985
 38 Ti   -0.00000    0.00995    0.00325
 39 O     0.02634   -0.00895   -0.00335
 40 O    -0.02634   -0.00895   -0.00335
 41 O     0.00000   -0.01554   -0.00752
 42 O    -0.00000    0.01263    0.02499
 43 Ti   -0.00000    0.03156   -0.00756
 44 Ti   -0.00000    0.02032    0.00005
 45 O    -0.03063   -0.00003   -0.01096
 46 O     0.03063   -0.00003   -0.01096
 47 O     0.00000   -0.03209    0.00384
 48 O     0.00000   -0.00103    2.34818
 49 Ti   -0.00000    0.00069   -3.83169
 50 Ti    0.00000   -0.00001    2.91484
 51 O    -2.48552   -0.00015   -0.91318
 52 O     2.48552   -0.00015   -0.91318
 53 O     0.00000   -0.00523    1.61193
 54 O     0.00000   -0.00249   -1.47694
 55 Ti   -0.00000    0.00575    2.00491
 56 Ti    0.00000   -0.00701   -1.57706
 57 O    -0.98517   -0.01710    0.25503
 58 O     0.98517   -0.01710    0.25503
 59 O     0.00000   -0.03275   -0.86385
 60 O    -0.00000    0.00376    0.00291
 61 Ti   -0.00000    0.00854    0.01525
 62 Ti    0.00000   -0.01027   -0.00426
 63 O     0.02465    0.00464   -0.00016
 64 O    -0.02465    0.00464   -0.00016
 65 O     0.00000   -0.01913   -0.02476
 66 O    -0.00000    0.02386   -0.01336
 67 Ti   -0.00000    0.03697   -0.00308
 68 Ti   -0.00000    0.01059   -0.02755
 69 O    -0.00626    0.00916    0.00210
 70 O     0.00626    0.00916    0.00210
 71 O     0.00000   -0.02911   -0.01742
 72 O     0.00000   -0.20907    0.07246
 73 N    -0.00000    0.03812    0.02268
 74 O    -0.00000    0.20596   -0.10527
 75 N     0.00000   -0.01951    0.02228

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.467817   16.694056    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.030396   17.884204    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.460610   18.145908    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303110   -0.019587   17.996940    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254239   -0.019587   17.996940    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.474077   19.301580    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.476032   20.014484    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.051031   21.546865    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.452947   21.127076    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507804   -0.032284   21.493204    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049545   -0.032284   21.493204    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.454529   22.625821    ( 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    4.449724   16.696843    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.953464   17.886212    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.442263   18.146055    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302837    2.962404   17.997665    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254512    2.962404   17.997665    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452242   19.309821    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.458774   20.014601    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.931771   21.538048    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.437594   21.140493    ( 0.0000,  0.0000,  0.0000)
  45 O      4.508084    2.943412   21.490520    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049265    2.943412   21.490520    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.431371   22.622770    ( 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    7.430258   16.697206    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.933395   17.890689    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425206   18.148747    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303237    5.944026   17.999568    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254112    5.944026   17.999568    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.438252   19.308013    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442105   20.016141    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.913192   21.546782    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.418031   21.136041    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508848    5.928859   21.482454    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048502    5.928859   21.482454    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.416197   22.624900    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.035039   25.853461    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.086861   25.236401    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.347199   24.712592    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.300772   25.346662    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:44:46  -2.96   +inf  -622.235447    4      1      
iter:   2  10:47:22  -3.70  -3.37  -622.232123    3      1      
iter:   3  10:49:58  -3.78  -3.43  -622.225955    3      1      
iter:   4  10:52:34  -4.34  -3.72  -622.226050    2      1      
iter:   5  10:55:09  -4.05  -3.76  -622.223831    3      1      
iter:   6  10:57:44  -3.92  -3.91  -622.223418    3      1      
iter:   7  11:00:17  -4.66  -3.84  -622.223154    2      1      
iter:   8  11:02:53  -4.84  -4.02  -622.223030    2      1      
iter:   9  11:05:27  -5.25  -4.05  -622.222983    1      1      
iter:  10  11:08:02  -5.13  -4.23  -622.222980    2      1      
iter:  11  11:10:38  -5.79  -4.44  -622.222945    2      1      
iter:  12  11:13:14  -5.95  -4.42  -622.222932    2      1      
iter:  13  11:15:49  -6.11  -4.47  -622.222930    2      1      
iter:  14  11:18:25  -6.17  -4.87  -622.222914    2      1      
iter:  15  11:21:00  -6.57  -4.82  -622.222904    2      1      
iter:  16  11:23:36  -6.71  -4.90  -622.222904    2      1      
iter:  17  11:26:13  -7.00  -5.18  -622.222895    2      1      
iter:  18  11:28:47  -7.44  -5.27  -622.222894    1      1      

Converged after 18 iterations.

Dipole moment: (-53.309506, -27.678038, 0.230378) |e|*Ang

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

Kinetic:       +664.896934
Potential:     -821.799561
External:        +0.000000
XC:            -497.537140
Entropy (-ST):   -0.006497
Local:          +32.220121
--------------------------
Free energy:   -622.226143
Extrapolated:  -622.222894

Fermi level: -6.05058

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.81907    0.22212
  0   298     -6.72247    0.22195
  0   299     -5.53308    0.00125
  0   300     -5.30356    0.00013

  1   297     -6.79595    0.44419
  1   298     -6.74794    0.44403
  1   299     -5.30568    0.00026
  1   300     -5.30279    0.00025



Forces in eV/Ang:
  0 O     0.00000   -0.00068    2.34761
  1 Ti   -0.00000    0.00283   -3.82989
  2 Ti    0.00000   -0.00012    2.91452
  3 O    -2.48589   -0.00007   -0.91335
  4 O     2.48589   -0.00007   -0.91335
  5 O     0.00000   -0.00457    1.60451
  6 O     0.00000   -0.00136   -1.47588
  7 Ti    0.00000   -0.00795    2.00442
  8 Ti    0.00000   -0.00417   -1.57327
  9 O    -0.98382   -0.01924    0.25506
 10 O     0.98382   -0.01924    0.25506
 11 O     0.00000   -0.02919   -0.85803
 12 O    -0.00000    0.00108    0.00011
 13 Ti    0.00000   -0.00100    0.00498
 14 Ti    0.00000   -0.00457   -0.00778
 15 O     0.00861   -0.00845    0.00689
 16 O    -0.00861   -0.00845    0.00689
 17 O     0.00000   -0.01467   -0.00883
 18 O    -0.00000    0.01656    0.00723
 19 Ti   -0.00000    0.02444    0.00311
 20 Ti   -0.00000    0.00366   -0.01528
 21 O    -0.00914   -0.00911    0.00180
 22 O     0.00914   -0.00911    0.00180
 23 O     0.00000   -0.02480   -0.00373
 24 O     0.00000   -0.00025    2.34808
 25 Ti    0.00000   -0.00135   -3.82974
 26 Ti    0.00000   -0.00024    2.91470
 27 O    -2.48591   -0.00002   -0.91339
 28 O     2.48591   -0.00002   -0.91339
 29 O     0.00000   -0.00428    1.61091
 30 O     0.00000   -0.00304   -1.47629
 31 Ti    0.00000   -0.00181    1.99892
 32 Ti    0.00000   -0.00348   -1.57621
 33 O    -0.98179   -0.01293    0.25405
 34 O     0.98179   -0.01293    0.25405
 35 O     0.00000   -0.03079   -0.85536
 36 O    -0.00000    0.01580   -0.00269
 37 Ti    0.00000   -0.00183    0.01141
 38 Ti   -0.00000    0.00771    0.00176
 39 O     0.00850   -0.00651    0.00072
 40 O    -0.00850   -0.00651    0.00072
 41 O     0.00000   -0.01082    0.00509
 42 O     0.00000   -0.00302    0.00906
 43 Ti   -0.00000    0.02741   -0.00391
 44 Ti   -0.00000    0.01546   -0.00325
 45 O    -0.01928   -0.00219   -0.01133
 46 O     0.01928   -0.00219   -0.01133
 47 O     0.00000   -0.01355   -0.00248
 48 O     0.00000   -0.00101    2.34811
 49 Ti   -0.00000    0.00064   -3.83116
 50 Ti    0.00000   -0.00003    2.91488
 51 O    -2.48569   -0.00014   -0.91329
 52 O     2.48569   -0.00014   -0.91329
 53 O     0.00000   -0.00517    1.61117
 54 O     0.00000   -0.00233   -1.47710
 55 Ti   -0.00000    0.00550    2.00465
 56 Ti    0.00000   -0.00727   -1.57394
 57 O    -0.98471   -0.01693    0.25461
 58 O     0.98471   -0.01693    0.25461
 59 O     0.00000   -0.03322   -0.86330
 60 O    -0.00000    0.00242   -0.00322
 61 Ti   -0.00000    0.00129    0.00727
 62 Ti    0.00000   -0.00275   -0.00322
 63 O     0.00534    0.00162    0.00009
 64 O    -0.00534    0.00162    0.00009
 65 O     0.00000   -0.00944   -0.01679
 66 O    -0.00000    0.00992   -0.01231
 67 Ti   -0.00000    0.01521    0.00071
 68 Ti   -0.00000    0.00416   -0.01614
 69 O    -0.00806    0.00489   -0.00020
 70 O     0.00806    0.00489   -0.00020
 71 O     0.00000   -0.01674   -0.00840
 72 O    -0.00000    0.13703   -0.09080
 73 N     0.00000   -0.06288    0.13587
 74 O     0.00000   -0.16416    0.09740
 75 N    -0.00000    0.10751   -0.12008

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.467731   16.694325    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.030640   17.884533    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.460534   18.145975    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303357   -0.020429   17.997398    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253992   -0.020429   17.997398    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.473443   19.300745    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.476848   20.015124    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.049240   21.547218    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.452441   21.126368    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507834   -0.032779   21.492849    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049516   -0.032779   21.492849    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.453917   22.625873    ( 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    4.449814   16.697233    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.952851   17.886479    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.442441   18.146431    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303178    2.961749   17.997773    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254171    2.961749   17.997773    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.451533   19.309807    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.459347   20.014959    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.933200   21.537825    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.437932   21.140387    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507550    2.942900   21.489802    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049799    2.942900   21.489802    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.430706   22.622890    ( 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    7.430126   16.697551    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.933178   17.890911    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.424815   18.148736    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303730    5.943619   17.999953    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253619    5.943619   17.999953    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437433   19.307407    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442629   20.015769    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.914707   21.546882    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.418041   21.135113    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509011    5.929259   21.482494    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048338    5.929259   21.482494    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.415718   22.624428    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.031866   25.855483    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.085287   25.241098    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.349801   24.709836    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.302552   25.342800    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:14:17  -3.38   +inf  -622.223915    3      1      
iter:   2  12:16:54  -4.10  -3.76  -622.223572    2      1      
iter:   3  12:19:29  -4.37  -3.82  -622.222706    2      1      
iter:   4  12:22:05  -4.78  -4.04  -622.222669    2      1      
iter:   5  12:24:39  -4.77  -4.10  -622.222432    2      1      
iter:   6  12:27:14  -4.64  -4.22  -622.222267    2      1      
iter:   7  12:29:49  -5.32  -4.23  -622.222246    2      1      
iter:   8  12:32:23  -5.58  -4.41  -622.222217    2      1      
iter:   9  12:34:59  -5.68  -4.45  -622.222208    2      1      
iter:  10  12:37:35  -5.59  -4.54  -622.222245    2      1      
iter:  11  12:40:11  -6.04  -4.67  -622.222207    2      1      
iter:  12  12:42:46  -6.49  -4.82  -622.222204    1      1      
iter:  13  12:45:22  -6.71  -4.88  -622.222211    2      1      
iter:  14  12:47:59  -6.57  -5.13  -622.222201    2      1      
iter:  15  12:50:34  -7.08  -5.27  -622.222201    1      1      
iter:  16  12:53:09  -7.27  -5.28  -622.222205    2      1      
iter:  17  12:55:45  -7.28  -5.42  -622.222200    2      1      
iter:  18  12:58:14  -8.03  -5.60  -622.222201    2      1      

Converged after 18 iterations.

Dipole moment: (-53.309774, -27.543939, 0.231532) |e|*Ang

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

Kinetic:       +664.476247
Potential:     -821.454151
External:        +0.000000
XC:            -497.462907
Entropy (-ST):   -0.006461
Local:          +32.221841
--------------------------
Free energy:   -622.225431
Extrapolated:  -622.222201

Fermi level: -6.04978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.81791    0.22212
  0   298     -6.72131    0.22195
  0   299     -5.53190    0.00125
  0   300     -5.30249    0.00013

  1   297     -6.79479    0.44419
  1   298     -6.74678    0.44403
  1   299     -5.30439    0.00026
  1   300     -5.30161    0.00025



Forces in eV/Ang:
  0 O     0.00000   -0.00068    2.34738
  1 Ti   -0.00000    0.00278   -3.82992
  2 Ti    0.00000   -0.00012    2.91474
  3 O    -2.48587   -0.00004   -0.91330
  4 O     2.48587   -0.00004   -0.91330
  5 O     0.00000   -0.00460    1.60495
  6 O     0.00000   -0.00142   -1.47561
  7 Ti    0.00000   -0.00878    2.00433
  8 Ti    0.00000   -0.00412   -1.57127
  9 O    -0.98378   -0.01919    0.25528
 10 O     0.98378   -0.01919    0.25528
 11 O     0.00000   -0.03026   -0.85468
 12 O     0.00000   -0.00346   -0.00616
 13 Ti    0.00000   -0.00252   -0.00353
 14 Ti    0.00000   -0.00807   -0.00627
 15 O    -0.00030   -0.00195    0.00656
 16 O     0.00030   -0.00195    0.00656
 17 O     0.00000   -0.00525    0.00773
 18 O     0.00000   -0.00326   -0.00849
 19 Ti   -0.00000    0.00616   -0.00374
 20 Ti   -0.00000    0.00987   -0.01156
 21 O    -0.00968   -0.00522    0.00015
 22 O     0.00968   -0.00522    0.00015
 23 O     0.00000   -0.00681    0.00001
 24 O     0.00000   -0.00027    2.34784
 25 Ti    0.00000   -0.00127   -3.82975
 26 Ti    0.00000   -0.00022    2.91500
 27 O    -2.48590   -0.00004   -0.91334
 28 O     2.48590   -0.00004   -0.91334
 29 O     0.00000   -0.00431    1.61120
 30 O     0.00000   -0.00322   -1.47621
 31 Ti    0.00000   -0.00086    1.99904
 32 Ti    0.00000   -0.00320   -1.57192
 33 O    -0.98180   -0.01318    0.25427
 34 O     0.98180   -0.01318    0.25427
 35 O     0.00000   -0.03117   -0.85320
 36 O    -0.00000    0.00864   -0.00796
 37 Ti   -0.00000    0.00581    0.00366
 38 Ti   -0.00000    0.00304   -0.00200
 39 O    -0.00477   -0.00300    0.00304
 40 O     0.00477   -0.00300    0.00304
 41 O     0.00000   -0.00511    0.01729
 42 O     0.00000   -0.01933    0.00102
 43 Ti   -0.00000    0.01413    0.00058
 44 Ti   -0.00000    0.00668   -0.00224
 45 O    -0.00632   -0.00225   -0.00989
 46 O     0.00632   -0.00225   -0.00989
 47 O    -0.00000    0.00550   -0.00573
 48 O     0.00000   -0.00100    2.34788
 49 Ti   -0.00000    0.00062   -3.83112
 50 Ti    0.00000   -0.00005    2.91518
 51 O    -2.48568   -0.00015   -0.91324
 52 O     2.48568   -0.00015   -0.91324
 53 O     0.00000   -0.00517    1.61151
 54 O     0.00000   -0.00217   -1.47708
 55 Ti   -0.00000    0.00533    2.00496
 56 Ti    0.00000   -0.00773   -1.57062
 57 O    -0.98469   -0.01690    0.25458
 58 O     0.98469   -0.01690    0.25458
 59 O     0.00000   -0.03403   -0.86277
 60 O    -0.00000    0.00038   -0.01006
 61 Ti    0.00000   -0.00153   -0.00020
 62 Ti   -0.00000    0.00470   -0.00123
 63 O    -0.00962   -0.00193   -0.00075
 64 O     0.00962   -0.00193   -0.00075
 65 O    -0.00000    0.00247   -0.00705
 66 O     0.00000   -0.00596   -0.00396
 67 Ti    0.00000   -0.00268    0.00114
 68 Ti    0.00000    0.00032   -0.00312
 69 O    -0.01174   -0.00002   -0.00143
 70 O     0.01174   -0.00002   -0.00143
 71 O    -0.00000    0.00016    0.00253
 72 O    -0.00000    0.19366   -0.06149
 73 N    -0.00000    0.20336    0.01924
 74 O     0.00000   -0.19534    0.05805
 75 N     0.00000   -0.16474   -0.01621

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.467713   16.694306    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.030514   17.884462    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.460438   18.145947    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303310   -0.020687   17.997604    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254039   -0.020687   17.997604    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.473253   19.300554    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477096   20.015072    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.048054   21.547295    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.452441   21.125881    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507753   -0.032790   21.492254    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049597   -0.032790   21.492254    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.454264   22.625981    ( 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    4.450047   16.697254    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.953044   17.886374    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.442609   18.146512    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303079    2.961497   17.997933    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254271    2.961497   17.997933    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.451299   19.309827    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.459337   20.014897    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.934400   21.537696    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.438195   21.140145    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507482    2.942825   21.489508    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049867    2.942825   21.489508    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.431149   22.622857    ( 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    7.430122   16.697580    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.933258   17.890868    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.424859   18.148747    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303617    5.943418   18.000167    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253732    5.943418   18.000167    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.437164   19.307143    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442682   20.015567    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.915702   21.546963    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.418113   21.134706    ( 0.0000,  0.0000,  0.0000)
  69 O      4.509073    5.929540   21.482362    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048276    5.929540   21.482362    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.416115   22.624344    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.033968   25.855363    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.087555   25.241403    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.347657   24.709829    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.301126   25.342237    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:03:48  -3.66   +inf  -622.225304    3      1      
iter:   2  13:06:24  -4.40  -3.71  -622.224691    2      1      
iter:   3  13:09:00  -4.26  -3.78  -622.223549    3      1      
iter:   4  13:11:36  -5.12  -4.06  -622.223544    2      1      
iter:   5  13:14:12  -4.74  -4.20  -622.223337    2      1      
iter:   6  13:16:47  -4.77  -4.32  -622.223354    2      1      
iter:   7  13:19:22  -5.28  -4.34  -622.223352    2      1      
iter:   8  13:21:57  -5.30  -4.42  -622.223343    2      1      
iter:   9  13:24:34  -5.68  -4.57  -622.223335    2      1      
iter:  10  13:27:09  -6.14  -4.70  -622.223337    1      1      
iter:  11  13:29:45  -6.58  -4.81  -622.223337    1      1      
iter:  12  13:32:21  -6.69  -4.90  -622.223341    2      1      
iter:  13  13:34:57  -6.82  -5.14  -622.223343    2      1      
iter:  14  13:37:33  -6.94  -5.17  -622.223348    2      1      
iter:  15  13:40:09  -7.09  -5.30  -622.223355    2      1      
iter:  16  13:42:44  -7.26  -5.53  -622.223355    1      1      
iter:  17  13:45:20  -7.49  -5.55  -622.223355    1      1      

Converged after 17 iterations.

Dipole moment: (-53.309747, -27.560555, 0.231566) |e|*Ang

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

Kinetic:       +664.958089
Potential:     -821.815857
External:        +0.000000
XC:            -497.585368
Entropy (-ST):   -0.006441
Local:          +32.223002
--------------------------
Free energy:   -622.226575
Extrapolated:  -622.223355

Fermi level: -6.04985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.81783    0.22212
  0   298     -6.72120    0.22195
  0   299     -5.53170    0.00124
  0   300     -5.30179    0.00013

  1   297     -6.79468    0.44419
  1   298     -6.74669    0.44403
  1   299     -5.30416    0.00026
  1   300     -5.30142    0.00025



Forces in eV/Ang:
  0 O     0.00000   -0.00067    2.34724
  1 Ti   -0.00000    0.00277   -3.82942
  2 Ti    0.00000   -0.00014    2.91525
  3 O    -2.48583   -0.00003   -0.91309
  4 O     2.48583   -0.00003   -0.91309
  5 O     0.00000   -0.00458    1.60523
  6 O     0.00000   -0.00141   -1.47578
  7 Ti    0.00000   -0.00903    2.00476
  8 Ti    0.00000   -0.00427   -1.57151
  9 O    -0.98393   -0.01920    0.25551
 10 O     0.98393   -0.01920    0.25551
 11 O     0.00000   -0.03071   -0.85445
 12 O     0.00000   -0.00277   -0.00628
 13 Ti    0.00000   -0.00323   -0.00311
 14 Ti    0.00000   -0.00537   -0.00523
 15 O     0.00170   -0.00100    0.00541
 16 O    -0.00170   -0.00100    0.00541
 17 O     0.00000   -0.00141    0.00464
 18 O     0.00000   -0.00910   -0.00503
 19 Ti    0.00000   -0.00072   -0.00495
 20 Ti   -0.00000    0.01029   -0.00648
 21 O    -0.00612   -0.00672    0.00303
 22 O     0.00612   -0.00672    0.00303
 23 O     0.00000   -0.00204   -0.00089
 24 O     0.00000   -0.00027    2.34772
 25 Ti    0.00000   -0.00133   -3.82931
 26 Ti    0.00000   -0.00022    2.91552
 27 O    -2.48585   -0.00005   -0.91312
 28 O     2.48585   -0.00005   -0.91312
 29 O     0.00000   -0.00429    1.61166
 30 O     0.00000   -0.00329   -1.47642
 31 Ti    0.00000   -0.00057    1.99968
 32 Ti    0.00000   -0.00294   -1.57283
 33 O    -0.98208   -0.01302    0.25467
 34 O     0.98208   -0.01302    0.25467
 35 O     0.00000   -0.03145   -0.85336
 36 O    -0.00000    0.00458   -0.00913
 37 Ti   -0.00000    0.00364    0.00423
 38 Ti    0.00000   -0.00014   -0.00363
 39 O    -0.00102   -0.00197    0.00191
 40 O     0.00102   -0.00197    0.00191
 41 O     0.00000   -0.00343    0.01570
 42 O     0.00000   -0.02064    0.00646
 43 Ti   -0.00000    0.00304    0.00078
 44 Ti   -0.00000    0.00246    0.00453
 45 O    -0.00434   -0.00034   -0.00763
 46 O     0.00434   -0.00034   -0.00763
 47 O    -0.00000    0.00197   -0.00332
 48 O     0.00000   -0.00100    2.34773
 49 Ti   -0.00000    0.00069   -3.83066
 50 Ti    0.00000   -0.00005    2.91571
 51 O    -2.48563   -0.00015   -0.91303
 52 O     2.48563   -0.00015   -0.91303
 53 O     0.00000   -0.00518    1.61180
 54 O     0.00000   -0.00214   -1.47730
 55 Ti   -0.00000    0.00529    2.00561
 56 Ti    0.00000   -0.00775   -1.57069
 57 O    -0.98489   -0.01694    0.25475
 58 O     0.98489   -0.01694    0.25475
 59 O     0.00000   -0.03424   -0.86307
 60 O     0.00000   -0.00065   -0.01105
 61 Ti   -0.00000    0.00166    0.00062
 62 Ti   -0.00000    0.00445    0.00052
 63 O    -0.00628   -0.00248   -0.00201
 64 O     0.00628   -0.00248   -0.00201
 65 O    -0.00000    0.00605   -0.00695
 66 O     0.00000   -0.00836    0.00163
 67 Ti    0.00000   -0.00357   -0.00111
 68 Ti   -0.00000    0.00152    0.00144
 69 O    -0.01281   -0.00302   -0.00072
 70 O     0.01281   -0.00302   -0.00072
 71 O    -0.00000    0.00151    0.00336
 72 O    -0.00000    0.14981   -0.05839
 73 N    -0.00000    0.01209    0.04464
 74 O     0.00000   -0.11726    0.03713
 75 N     0.00000   -0.02581   -0.02094

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.467442   16.694191    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.030628   17.884414    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.460133   18.145941    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303365   -0.021524   17.998199    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253984   -0.021524   17.998199    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.472797   19.300078    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477312   20.015105    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.045687   21.547467    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.452293   21.124742    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507552   -0.033095   21.491046    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049798   -0.033095   21.491046    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.455000   22.626157    ( 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    4.450324   16.697188    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.953079   17.886327    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.442785   18.146669    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303019    2.960661   17.998420    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254331    2.960661   17.998420    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.450611   19.310205    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.458923   20.015157    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.936763   21.537433    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.438326   21.139890    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507209    2.942484   21.488511    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050141    2.942484   21.488511    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.431922   22.622797    ( 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    7.429851   16.697596    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.933213   17.891015    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.424886   18.148950    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303430    5.942671   18.000745    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253920    5.942671   18.000745    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.436612   19.306604    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442619   20.015364    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.917715   21.547084    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.417950   21.134023    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508897    5.929834   21.482090    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048453    5.929834   21.482090    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.416950   22.624303    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.039104   25.855890    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.089694   25.242753    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.342567   24.706794    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.298717   25.339241    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:53:49  -3.09   +inf  -622.230778    3      1      
iter:   2  13:56:26  -3.87  -3.41  -622.228460    2      1      
iter:   3  13:59:01  -3.73  -3.49  -622.224471    3      1      
iter:   4  14:01:36  -4.47  -3.80  -622.224340    2      1      
iter:   5  14:04:11  -4.19  -3.93  -622.223676    2      1      
iter:   6  14:06:47  -4.28  -4.05  -622.223725    2      1      
iter:   7  14:09:21  -4.84  -4.04  -622.223692    2      1      
iter:   8  14:11:57  -5.11  -4.11  -622.223615    2      1      
iter:   9  14:14:32  -5.11  -4.27  -622.223609    2      1      
iter:  10  14:17:08  -5.60  -4.38  -622.223581    2      1      
iter:  11  14:19:44  -6.00  -4.54  -622.223582    2      1      
iter:  12  14:22:19  -6.02  -4.63  -622.223599    2      1      
iter:  13  14:24:54  -6.17  -4.65  -622.223617    2      1      
iter:  14  14:27:30  -6.38  -4.84  -622.223623    2      1      
iter:  15  14:30:07  -6.73  -4.89  -622.223614    2      1      
iter:  16  14:32:43  -6.61  -5.02  -622.223613    2      1      
iter:  17  14:35:18  -6.95  -5.20  -622.223615    2      1      
iter:  18  14:37:53  -7.17  -5.25  -622.223615    1      1      
iter:  19  14:40:28  -7.39  -5.29  -622.223613    1      1      
iter:  20  14:43:03  -7.51  -5.52  -622.223618    2      1      

Converged after 20 iterations.

Dipole moment: (-53.309756, -27.477506, 0.232899) |e|*Ang

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

Kinetic:       +665.997473
Potential:     -822.599263
External:        +0.000000
XC:            -497.844593
Entropy (-ST):   -0.006481
Local:          +32.226006
--------------------------
Free energy:   -622.226858
Extrapolated:  -622.223618

Fermi level: -6.04795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.81651    0.22212
  0   298     -6.71991    0.22195
  0   299     -5.53050    0.00125
  0   300     -5.30087    0.00013

  1   297     -6.79339    0.44419
  1   298     -6.74538    0.44403
  1   299     -5.30297    0.00026
  1   300     -5.30021    0.00025



Forces in eV/Ang:
  0 O     0.00000   -0.00066    2.34731
  1 Ti   -0.00000    0.00282   -3.82959
  2 Ti    0.00000   -0.00016    2.91510
  3 O    -2.48576   -0.00001   -0.91302
  4 O     2.48576   -0.00001   -0.91302
  5 O     0.00000   -0.00461    1.60511
  6 O     0.00000   -0.00138   -1.47558
  7 Ti    0.00000   -0.00986    2.00408
  8 Ti    0.00000   -0.00443   -1.57196
  9 O    -0.98386   -0.01947    0.25544
 10 O     0.98386   -0.01947    0.25544
 11 O     0.00000   -0.03196   -0.85330
 12 O     0.00000   -0.00082   -0.00517
 13 Ti    0.00000   -0.00412   -0.00532
 14 Ti    0.00000   -0.00033   -0.00260
 15 O     0.00102    0.00167    0.00219
 16 O    -0.00102    0.00167    0.00219
 17 O    -0.00000    0.00561   -0.00122
 18 O     0.00000   -0.01806   -0.00448
 19 Ti    0.00000   -0.01312   -0.00878
 20 Ti   -0.00000    0.00834    0.00270
 21 O     0.00242   -0.00783    0.00397
 22 O    -0.00242   -0.00783    0.00397
 23 O    -0.00000    0.00489   -0.00378
 24 O     0.00000   -0.00027    2.34780
 25 Ti    0.00000   -0.00139   -3.82950
 26 Ti    0.00000   -0.00021    2.91540
 27 O    -2.48578   -0.00005   -0.91306
 28 O     2.48578   -0.00005   -0.91306
 29 O     0.00000   -0.00428    1.61172
 30 O     0.00000   -0.00349   -1.47626
 31 Ti    0.00000   -0.00021    1.99901
 32 Ti    0.00000   -0.00244   -1.57390
 33 O    -0.98204   -0.01301    0.25480
 34 O     0.98204   -0.01301    0.25480
 35 O     0.00000   -0.03265   -0.85249
 36 O     0.00000   -0.00231   -0.00749
 37 Ti   -0.00000    0.00165    0.00104
 38 Ti    0.00000   -0.00577   -0.00431
 39 O     0.00166    0.00109   -0.00096
 40 O    -0.00166    0.00109   -0.00096
 41 O     0.00000   -0.00205    0.00800
 42 O     0.00000   -0.01681    0.00481
 43 Ti    0.00000   -0.01506   -0.00233
 44 Ti    0.00000   -0.00281    0.01481
 45 O     0.00571   -0.00010   -0.00460
 46 O    -0.00571   -0.00010   -0.00460
 47 O     0.00000   -0.00026   -0.00185
 48 O     0.00000   -0.00101    2.34781
 49 Ti   -0.00000    0.00072   -3.83085
 50 Ti    0.00000   -0.00006    2.91565
 51 O    -2.48556   -0.00017   -0.91296
 52 O     2.48556   -0.00017   -0.91296
 53 O     0.00000   -0.00524    1.61188
 54 O     0.00000   -0.00210   -1.47729
 55 Ti   -0.00000    0.00572    2.00527
 56 Ti    0.00000   -0.00807   -1.57145
 57 O    -0.98477   -0.01699    0.25440
 58 O     0.98477   -0.01699    0.25440
 59 O     0.00000   -0.03499   -0.86352
 60 O     0.00000   -0.00229   -0.01210
 61 Ti   -0.00000    0.00463   -0.00069
 62 Ti   -0.00000    0.00288    0.00239
 63 O    -0.00252   -0.00281   -0.00439
 64 O     0.00252   -0.00281   -0.00439
 65 O    -0.00000    0.01170   -0.00705
 66 O     0.00000   -0.01290    0.00783
 67 Ti    0.00000   -0.00694   -0.00472
 68 Ti   -0.00000    0.00433    0.00660
 69 O    -0.00525   -0.00608   -0.00111
 70 O     0.00525   -0.00608   -0.00111
 71 O    -0.00000    0.00306    0.00116
 72 O     0.00000   -0.07037    0.04112
 73 N     0.00000   -0.07542   -0.02654
 74 O    -0.00000    0.03764   -0.05325
 75 N    -0.00000    0.08942    0.02885

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.467451   16.693839    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.029963   17.884148    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.459956   18.145766    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303448   -0.022343   17.998910    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253902   -0.022343   17.998910    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.472372   19.299230    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477740   20.015102    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.041280   21.547504    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.452825   21.122944    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507248   -0.033187   21.488760    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050101   -0.033187   21.488760    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.456713   22.626379    ( 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    4.451103   16.696877    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.953971   17.886131    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.443327   18.146800    ( 0.0000,  0.0000,  0.0000)
  39 O      1.302942    2.959842   17.998874    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254407    2.959842   17.998874    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.449899   19.310539    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.458354   20.015485    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.941084   21.537001    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.439304   21.139374    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506770    2.942557   21.487344    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050580    2.942557   21.487344    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.433698   22.622599    ( 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    7.429917   16.697283    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.934022   17.890928    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425194   18.149116    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303176    5.941952   18.001343    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254174    5.941952   18.001343    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.436074   19.305321    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442558   20.014957    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.921586   21.547155    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.418457   21.132616    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508611    5.930855   21.481459    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048738    5.930855   21.481459    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.418904   22.624061    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.046486   25.854257    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.093910   25.245315    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.337125   24.705950    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.296218   25.336203    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:04:44  -2.71   +inf  -622.234606    3      1      
iter:   2  15:07:20  -3.51  -3.20  -622.229322    2      1      
iter:   3  15:09:56  -3.40  -3.30  -622.221007    3      1      
iter:   4  15:12:32  -3.70  -3.64  -622.220463    2      1      
iter:   5  15:15:07  -3.83  -3.67  -622.219116    2      1      
iter:   6  15:17:42  -4.04  -3.93  -622.219169    2      1      
iter:   7  15:20:17  -4.41  -3.91  -622.219274    2      1      
iter:   8  15:22:52  -4.81  -3.91  -622.218973    2      1      
iter:   9  15:25:27  -5.13  -4.17  -622.218996    2      1      
iter:  10  15:28:02  -5.37  -4.23  -622.218949    2      1      
iter:  11  15:30:38  -5.70  -4.36  -622.218947    2      1      
iter:  12  15:33:13  -6.12  -4.55  -622.218954    2      1      
iter:  13  15:35:49  -6.26  -4.67  -622.218960    2      1      
iter:  14  15:38:24  -6.16  -4.74  -622.218966    2      1      
iter:  15  15:41:00  -6.37  -4.80  -622.218980    2      1      
iter:  16  15:43:37  -6.73  -5.08  -622.218980    1      1      
iter:  17  15:46:12  -6.89  -5.24  -622.218986    2      1      
iter:  18  15:48:47  -7.00  -5.42  -622.218989    1      1      
iter:  19  15:51:23  -7.45  -5.47  -622.218988    1      1      

Converged after 19 iterations.

Dipole moment: (-53.309767, -27.566927, 0.234218) |e|*Ang

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

Kinetic:       +667.582661
Potential:     -823.786781
External:        +0.000000
XC:            -498.241838
Entropy (-ST):   -0.006557
Local:          +32.230249
--------------------------
Free energy:   -622.222267
Extrapolated:  -622.218988

Fermi level: -6.04529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.81538    0.22212
  0   298     -6.71877    0.22196
  0   299     -5.52927    0.00127
  0   300     -5.30001    0.00013

  1   297     -6.79225    0.44419
  1   298     -6.74426    0.44404
  1   299     -5.30169    0.00026
  1   300     -5.29898    0.00025



Forces in eV/Ang:
  0 O     0.00000   -0.00063    2.34701
  1 Ti   -0.00000    0.00279   -3.82899
  2 Ti    0.00000   -0.00019    2.91500
  3 O    -2.48598    0.00002   -0.91305
  4 O     2.48598    0.00002   -0.91305
  5 O     0.00000   -0.00454    1.60444
  6 O     0.00000   -0.00132   -1.47523
  7 Ti    0.00000   -0.01120    2.00340
  8 Ti    0.00000   -0.00458   -1.57235
  9 O    -0.98323   -0.01946    0.25541
 10 O     0.98323   -0.01946    0.25541
 11 O     0.00000   -0.03342   -0.85079
 12 O    -0.00000    0.00303   -0.00329
 13 Ti    0.00000   -0.00594   -0.00763
 14 Ti   -0.00000    0.00696    0.00221
 15 O     0.00012    0.00599   -0.00244
 16 O    -0.00012    0.00599   -0.00244
 17 O    -0.00000    0.01631   -0.00867
 18 O     0.00000   -0.03118   -0.00301
 19 Ti    0.00000   -0.03225   -0.01133
 20 Ti   -0.00000    0.00495    0.01933
 21 O     0.01415   -0.01039    0.00704
 22 O    -0.01415   -0.01039    0.00704
 23 O    -0.00000    0.01525   -0.00600
 24 O     0.00000   -0.00028    2.34753
 25 Ti    0.00000   -0.00148   -3.82899
 26 Ti    0.00000   -0.00019    2.91536
 27 O    -2.48600   -0.00006   -0.91309
 28 O     2.48600   -0.00006   -0.91309
 29 O     0.00000   -0.00420    1.61129
 30 O     0.00000   -0.00378   -1.47600
 31 Ti   -0.00000    0.00065    1.99848
 32 Ti    0.00000   -0.00162   -1.57527
 33 O    -0.98156   -0.01276    0.25509
 34 O     0.98156   -0.01276    0.25509
 35 O     0.00000   -0.03389   -0.85094
 36 O     0.00000   -0.01200   -0.00520
 37 Ti    0.00000   -0.00151   -0.00259
 38 Ti    0.00000   -0.01459   -0.00480
 39 O     0.00580    0.00550   -0.00420
 40 O    -0.00580    0.00550   -0.00420
 41 O    -0.00000    0.00146   -0.00437
 42 O     0.00000   -0.01031    0.00280
 43 Ti    0.00000   -0.04335   -0.00360
 44 Ti    0.00000   -0.01247    0.03262
 45 O     0.01991    0.00135    0.00297
 46 O    -0.01991    0.00135    0.00297
 47 O     0.00000   -0.00326    0.00150
 48 O     0.00000   -0.00101    2.34750
 49 Ti   -0.00000    0.00081   -3.83028
 50 Ti    0.00000   -0.00008    2.91568
 51 O    -2.48578   -0.00019   -0.91299
 52 O     2.48578   -0.00019   -0.91299
 53 O     0.00000   -0.00523    1.61122
 54 O     0.00000   -0.00197   -1.47721
 55 Ti   -0.00000    0.00622    2.00530
 56 Ti    0.00000   -0.00835   -1.57253
 57 O    -0.98416   -0.01688    0.25402
 58 O     0.98416   -0.01688    0.25402
 59 O     0.00000   -0.03549   -0.86353
 60 O     0.00000   -0.00510   -0.01237
 61 Ti   -0.00000    0.00831   -0.00133
 62 Ti    0.00000    0.00009    0.00583
 63 O     0.00310   -0.00326   -0.00709
 64 O    -0.00310   -0.00326   -0.00709
 65 O    -0.00000    0.02244   -0.00594
 66 O     0.00000   -0.01891    0.01776
 67 Ti    0.00000   -0.01341   -0.00727
 68 Ti   -0.00000    0.00678    0.01729
 69 O     0.00572   -0.01220   -0.00020
 70 O    -0.00572   -0.01220   -0.00020
 71 O    -0.00000    0.00684    0.00034
 72 O     0.00000   -0.40940    0.19157
 73 N     0.00000   -0.19834   -0.16524
 74 O    -0.00000    0.32146   -0.19562
 75 N    -0.00000    0.23809    0.13023

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.467682   16.693660    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.029732   17.884063    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.460126   18.145658    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303531   -0.021874   17.998742    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253819   -0.021874   17.998742    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.472747   19.299320    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.477323   20.015049    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.041747   21.547223    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.453452   21.123257    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507271   -0.033089   21.489125    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050079   -0.033089   21.489125    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.456787   22.626204    ( 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    4.451151   16.696616    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.954266   17.886246    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.443271   18.146671    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303069    2.960297   17.998595    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254280    2.960297   17.998595    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.450244   19.310662    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.458033   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.940578   21.537109    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.439580   21.139783    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506795    2.942956   21.487592    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050554    2.942956   21.487592    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.433687   22.622480    ( 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    7.430163   16.696853    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.934464   17.890845    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425339   18.149091    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303235    5.942314   18.000969    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254115    5.942314   18.000969    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.436726   19.305125    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.442338   20.015157    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.921284   21.547009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.418889   21.132851    ( 0.0000,  0.0000,  0.0000)
  69 O      4.508398    5.930908   21.481393    ( 0.0000,  0.0000,  0.0000)
  70 O      2.048951    5.930908   21.481393    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.419021   22.624031    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.043956   25.853932    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.094263   25.246146    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.339334   24.707073    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.296858   25.337074    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:26:57  -3.96   +inf  -622.221537    3      1      
iter:   2  16:29:34  -4.74  -3.93  -622.221281    2      1      
iter:   3  16:32:10  -4.83  -3.99  -622.220744    2      1      
iter:   4  16:34:45  -5.47  -4.25  -622.220761    2      1      
iter:   5  16:37:20  -5.15  -4.29  -622.220549    2      1      
iter:   6  16:39:55  -5.18  -4.46  -622.220482    2      1      
iter:   7  16:42:30  -5.81  -4.48  -622.220465    2      1      
iter:   8  16:45:05  -5.89  -4.63  -622.220441    2      1      
iter:   9  16:47:41  -6.42  -4.66  -622.220449    1      1      
iter:  10  16:50:17  -6.43  -4.81  -622.220450    2      1      
iter:  11  16:52:52  -6.94  -5.00  -622.220444    2      1      
iter:  12  16:55:28  -7.06  -5.01  -622.220441    1      1      
iter:  13  16:58:04  -7.41  -5.08  -622.220442    2      1      

Converged after 13 iterations.

Dipole moment: (-53.309783, -27.649252, 0.236036) |e|*Ang

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

Kinetic:       +667.162648
Potential:     -823.463194
External:        +0.000000
XC:            -498.143856
Entropy (-ST):   -0.006489
Local:          +32.227206
--------------------------
Free energy:   -622.223686
Extrapolated:  -622.220442

Fermi level: -6.04529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.81371    0.22212
  0   298     -6.71712    0.22195
  0   299     -5.52770    0.00125
  0   300     -5.30032    0.00013

  1   297     -6.79060    0.44419
  1   298     -6.74259    0.44403
  1   299     -5.30023    0.00026
  1   300     -5.29741    0.00025



Forces in eV/Ang:
  0 O     0.00000   -0.00062    2.34736
  1 Ti   -0.00000    0.00272   -3.82881
  2 Ti    0.00000   -0.00018    2.91493
  3 O    -2.48605    0.00002   -0.91310
  4 O     2.48605    0.00002   -0.91310
  5 O     0.00000   -0.00451    1.60362
  6 O     0.00000   -0.00133   -1.47512
  7 Ti    0.00000   -0.01120    2.00199
  8 Ti    0.00000   -0.00426   -1.57250
  9 O    -0.98245   -0.01920    0.25480
 10 O     0.98245   -0.01920    0.25480
 11 O     0.00000   -0.03293   -0.85025
 12 O    -0.00000    0.00412   -0.00147
 13 Ti    0.00000   -0.00443   -0.00997
 14 Ti   -0.00000    0.00569    0.00014
 15 O    -0.00282    0.00457   -0.00225
 16 O     0.00282    0.00457   -0.00225
 17 O    -0.00000    0.01306   -0.00556
 18 O     0.00000   -0.02275   -0.00409
 19 Ti    0.00000   -0.02791   -0.01176
 20 Ti    0.00000    0.00009    0.01379
 21 O     0.01219   -0.00751    0.00504
 22 O    -0.01219   -0.00751    0.00504
 23 O    -0.00000    0.01004   -0.00724
 24 O     0.00000   -0.00029    2.34786
 25 Ti    0.00000   -0.00143   -3.82881
 26 Ti    0.00000   -0.00019    2.91528
 27 O    -2.48606   -0.00006   -0.91314
 28 O     2.48606   -0.00006   -0.91314
 29 O     0.00000   -0.00419    1.61023
 30 O     0.00000   -0.00374   -1.47587
 31 Ti   -0.00000    0.00073    1.99704
 32 Ti    0.00000   -0.00181   -1.57508
 33 O    -0.98076   -0.01278    0.25437
 34 O     0.98076   -0.01278    0.25437
 35 O     0.00000   -0.03360   -0.85066
 36 O     0.00000   -0.00800   -0.00129
 37 Ti   -0.00000    0.00024   -0.00613
 38 Ti    0.00000   -0.01154   -0.00425
 39 O     0.00226    0.00440   -0.00314
 40 O    -0.00226    0.00440   -0.00314
 41 O    -0.00000    0.00077   -0.00568
 42 O     0.00000   -0.00281   -0.00418
 43 Ti    0.00000   -0.03555   -0.00869
 44 Ti    0.00000   -0.00887    0.02118
 45 O     0.01930   -0.00266    0.00117
 46 O    -0.01930   -0.00266    0.00117
 47 O     0.00000   -0.00276    0.00033
 48 O     0.00000   -0.00100    2.34783
 49 Ti   -0.00000    0.00082   -3.83007
 50 Ti    0.00000   -0.00008    2.91558
 51 O    -2.48585   -0.00018   -0.91304
 52 O     2.48585   -0.00018   -0.91304
 53 O     0.00000   -0.00517    1.61008
 54 O     0.00000   -0.00193   -1.47707
 55 Ti   -0.00000    0.00618    2.00403
 56 Ti    0.00000   -0.00836   -1.57391
 57 O    -0.98338   -0.01675    0.25341
 58 O     0.98338   -0.01675    0.25341
 59 O     0.00000   -0.03472   -0.86268
 60 O     0.00000   -0.00439   -0.00902
 61 Ti   -0.00000    0.00405   -0.00347
 62 Ti    0.00000   -0.00101    0.00244
 63 O     0.00125   -0.00241   -0.00526
 64 O    -0.00125   -0.00241   -0.00526
 65 O    -0.00000    0.01826   -0.00522
 66 O     0.00000   -0.01444    0.01191
 67 Ti    0.00000   -0.01244   -0.00807
 68 Ti   -0.00000    0.00609    0.00939
 69 O     0.01095   -0.00949   -0.00048
 70 O    -0.01095   -0.00949   -0.00048
 71 O    -0.00000    0.00196   -0.00306
 72 O     0.00000   -0.28454    0.13707
 73 N     0.00000   -0.25921   -0.11806
 74 O    -0.00000    0.23798   -0.14538
 75 N    -0.00000    0.24990    0.09587

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.468368   16.693047    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.028706   17.883677    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.460593   18.145391    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303732   -0.021056   17.998631    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253618   -0.021056   17.998631    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.473649   19.299010    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.476463   20.014964    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.040436   21.546492    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.455298   21.123162    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507304   -0.032751   21.488747    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050046   -0.032751   21.488747    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.458096   22.625841    ( 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    4.451580   16.695906    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.955507   17.886333    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.443379   18.146485    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303348    2.961096   17.998060    ( 0.0000,  0.0000,  0.0000)
  40 O      5.254002    2.961096   17.998060    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.450859   19.311018    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.457162   20.016014    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.941658   21.537106    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.440839   21.140583    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506762    2.944050   21.487629    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050587    2.944050   21.487629    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.434698   22.622051    ( 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    7.430866   16.695646    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.936065   17.890520    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.425823   18.149135    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303343    5.942885   18.000339    ( 0.0000,  0.0000,  0.0000)
  64 O      5.254007    5.942885   18.000339    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.438233   19.303946    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441761   20.015502    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.922792   21.546639    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.420357   21.132662    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507911    5.931715   21.480825    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049438    5.931715   21.480825    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.420509   22.623734    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.039243   25.853289    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.096227   25.250370    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.343852   24.708732    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.298118   25.337065    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:18:38  -3.26   +inf  -622.222679    3      1      
iter:   2  18:21:15  -3.98  -3.74  -622.222431    2      1      
iter:   3  18:23:50  -4.13  -3.78  -622.221494    3      1      
iter:   4  18:26:26  -4.56  -4.00  -622.221475    2      1      
iter:   5  18:29:00  -4.66  -4.07  -622.221261    2      1      
iter:   6  18:31:36  -4.65  -4.19  -622.221125    2      1      
iter:   7  18:34:10  -5.29  -4.24  -622.221081    2      1      
iter:   8  18:36:45  -5.52  -4.37  -622.221061    2      1      
iter:   9  18:39:20  -5.85  -4.42  -622.221071    2      1      
iter:  10  18:41:56  -5.79  -4.60  -622.221075    2      1      
iter:  11  18:44:30  -6.41  -4.80  -622.221065    2      1      
iter:  12  18:47:07  -6.67  -4.81  -622.221063    1      1      
iter:  13  18:49:42  -6.76  -4.88  -622.221067    2      1      
iter:  14  18:52:18  -6.87  -5.23  -622.221064    2      1      
iter:  15  18:54:55  -7.42  -5.28  -622.221064    1      1      

Converged after 15 iterations.

Dipole moment: (-53.309887, -27.954447, 0.238243) |e|*Ang

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

Kinetic:       +666.500228
Potential:     -822.933757
External:        +0.000000
XC:            -498.011996
Entropy (-ST):   -0.006385
Local:          +32.227654
--------------------------
Free energy:   -622.224256
Extrapolated:  -622.221064

Fermi level: -6.04590

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.81170    0.22212
  0   298     -6.71515    0.22195
  0   299     -5.52589    0.00122
  0   300     -5.30203    0.00013

  1   297     -6.78862    0.44418
  1   298     -6.74060    0.44402
  1   299     -5.29852    0.00025
  1   300     -5.29559    0.00024



Forces in eV/Ang:
  0 O     0.00000   -0.00058    2.34666
  1 Ti   -0.00000    0.00251   -3.82792
  2 Ti    0.00000   -0.00019    2.91481
  3 O    -2.48631    0.00003   -0.91327
  4 O     2.48631    0.00003   -0.91327
  5 O     0.00000   -0.00437    1.60189
  6 O     0.00000   -0.00133   -1.47427
  7 Ti    0.00000   -0.01163    1.99986
  8 Ti    0.00000   -0.00355   -1.57147
  9 O    -0.98042   -0.01850    0.25436
 10 O     0.98042   -0.01850    0.25436
 11 O     0.00000   -0.03240   -0.84632
 12 O    -0.00000    0.00687    0.00514
 13 Ti    0.00000   -0.00157   -0.01498
 14 Ti   -0.00000    0.00357   -0.00335
 15 O    -0.01010    0.00150   -0.00197
 16 O     0.01010    0.00150   -0.00197
 17 O    -0.00000    0.00540    0.00223
 18 O     0.00000   -0.00485   -0.00625
 19 Ti    0.00000   -0.02878   -0.00625
 20 Ti    0.00000   -0.01044    0.01063
 21 O     0.00926   -0.00193    0.00634
 22 O    -0.00926   -0.00193    0.00634
 23 O    -0.00000    0.00248   -0.00234
 24 O     0.00000   -0.00030    2.34715
 25 Ti    0.00000   -0.00138   -3.82800
 26 Ti    0.00000   -0.00018    2.91516
 27 O    -2.48631   -0.00006   -0.91331
 28 O     2.48631   -0.00006   -0.91331
 29 O     0.00000   -0.00410    1.60828
 30 O     0.00000   -0.00376   -1.47501
 31 Ti   -0.00000    0.00131    1.99492
 32 Ti    0.00000   -0.00190   -1.57356
 33 O    -0.97872   -0.01261    0.25371
 34 O     0.97872   -0.01261    0.25371
 35 O     0.00000   -0.03328   -0.84797
 36 O     0.00000   -0.00072    0.01010
 37 Ti   -0.00000    0.00348   -0.01332
 38 Ti    0.00000   -0.00736   -0.00299
 39 O    -0.00575    0.00175    0.00053
 40 O     0.00575    0.00175    0.00053
 41 O     0.00000   -0.00017   -0.01121
 42 O    -0.00000    0.01645   -0.02039
 43 Ti    0.00000   -0.02916   -0.01152
 44 Ti    0.00000   -0.00499    0.00111
 45 O     0.02063   -0.01167    0.00677
 46 O    -0.02063   -0.01167    0.00677
 47 O     0.00000   -0.00169    0.00439
 48 O     0.00000   -0.00097    2.34709
 49 Ti   -0.00000    0.00091   -3.82913
 50 Ti    0.00000   -0.00008    2.91544
 51 O    -2.48611   -0.00018   -0.91322
 52 O     2.48611   -0.00018   -0.91322
 53 O     0.00000   -0.00501    1.60770
 54 O     0.00000   -0.00180   -1.47618
 55 Ti   -0.00000    0.00612    2.00248
 56 Ti    0.00000   -0.00836   -1.57615
 57 O    -0.98145   -0.01642    0.25291
 58 O     0.98145   -0.01642    0.25291
 59 O     0.00000   -0.03323   -0.85882
 60 O     0.00000   -0.00336    0.00128
 61 Ti    0.00000   -0.00615   -0.00675
 62 Ti    0.00000   -0.00465   -0.00410
 63 O    -0.00245   -0.00139    0.00005
 64 O     0.00245   -0.00139    0.00005
 65 O    -0.00000    0.00730    0.00090
 66 O     0.00000   -0.00426    0.00036
 67 Ti    0.00000   -0.01861   -0.00324
 68 Ti   -0.00000    0.00566   -0.00183
 69 O     0.02470   -0.00591    0.00408
 70 O    -0.02470   -0.00591    0.00408
 71 O     0.00000   -0.00595   -0.00275
 72 O     0.00000   -0.06989    0.05850
 73 N     0.00000   -0.38660   -0.07808
 74 O    -0.00000    0.13632   -0.07968
 75 N    -0.00000    0.26542    0.07838

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.469057   16.692457    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.027662   17.883269    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.461044   18.145113    ( 0.0000,  0.0000,  0.0000)
  15 O      1.303909   -0.020263   17.998528    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253440   -0.020263   17.998528    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.474513   19.298702    ( 0.0000,  0.0000,  0.0000)
  18 O      0.000000    1.475670   20.014859    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.039028   21.545800    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.457107   21.123034    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507327   -0.032385   21.488310    ( 0.0000,  0.0000,  0.0000)
  22 O      2.050022   -0.032385   21.488310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.459445   22.625507    ( 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    4.452061   16.695222    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.956784   17.886381    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.443510   18.146298    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303597    2.961867   17.997566    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253752    2.961867   17.997566    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.451454   19.311326    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.456338   20.016362    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.942857   21.537086    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.442108   21.141313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506744    2.945130   21.487682    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050606    2.945130   21.487682    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.435778   22.621644    ( 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    7.431562   16.694485    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.937648   17.890196    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.426308   18.149169    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303421    5.943442   17.999749    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253929    5.943442   17.999749    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.439675   19.302788    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.441218   20.015804    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.924377   21.546297    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.421818   21.132435    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507475    5.932539   21.480255    ( 0.0000,  0.0000,  0.0000)
  70 O      2.049874    5.932539   21.480255    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.422030   22.623451    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.035128   25.852560    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.098013   25.254343    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.347984   24.710259    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.299301   25.337052    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:02:51  -3.31   +inf  -622.221472    3      1      
iter:   2  20:05:28  -4.04  -3.79  -622.221331    2      1      
iter:   3  20:08:05  -4.23  -3.83  -622.220644    2      1      
iter:   4  20:10:40  -4.58  -4.03  -622.220590    2      1      
iter:   5  20:13:15  -4.74  -4.12  -622.220461    2      1      
iter:   6  20:15:50  -4.68  -4.23  -622.220360    2      1      
iter:   7  20:18:25  -5.36  -4.26  -622.220319    2      1      
iter:   8  20:20:59  -5.69  -4.41  -622.220309    2      1      
iter:   9  20:23:34  -5.92  -4.46  -622.220319    2      1      
iter:  10  20:26:10  -5.80  -4.60  -622.220323    2      1      
iter:  11  20:28:45  -6.26  -4.79  -622.220312    2      1      
iter:  12  20:31:22  -6.78  -4.82  -622.220311    2      1      
iter:  13  20:33:57  -6.59  -4.96  -622.220316    2      1      
iter:  14  20:36:32  -7.42  -5.18  -622.220315    1      1      

Converged after 14 iterations.

Dipole moment: (-53.309965, -28.265717, 0.242006) |e|*Ang

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

Kinetic:       +665.930807
Potential:     -822.478070
External:        +0.000000
XC:            -497.898676
Entropy (-ST):   -0.006305
Local:          +32.228776
--------------------------
Free energy:   -622.223467
Extrapolated:  -622.220315

Fermi level: -6.04450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.80804    0.22211
  0   298     -6.71152    0.22194
  0   299     -5.52227    0.00119
  0   300     -5.30264    0.00013

  1   297     -6.78498    0.44417
  1   298     -6.73697    0.44401
  1   299     -5.29511    0.00025
  1   300     -5.29197    0.00024



Forces in eV/Ang:
  0 O     0.00000   -0.00054    2.34667
  1 Ti   -0.00000    0.00233   -3.82615
  2 Ti    0.00000   -0.00019    2.91552
  3 O    -2.48662    0.00003   -0.91313
  4 O     2.48662    0.00003   -0.91313
  5 O     0.00000   -0.00422    1.60033
  6 O     0.00000   -0.00134   -1.47369
  7 Ti    0.00000   -0.01214    1.99702
  8 Ti    0.00000   -0.00289   -1.57186
  9 O    -0.97856   -0.01780    0.25344
 10 O     0.97856   -0.01780    0.25344
 11 O     0.00000   -0.03184   -0.84317
 12 O    -0.00000    0.00878    0.01117
 13 Ti   -0.00000    0.00107   -0.02082
 14 Ti   -0.00000    0.00160   -0.00758
 15 O    -0.01634   -0.00137   -0.00300
 16 O     0.01634   -0.00137   -0.00300
 17 O     0.00000   -0.00356    0.01102
 18 O    -0.00000    0.01197   -0.00729
 19 Ti    0.00000   -0.03022   -0.00621
 20 Ti    0.00000   -0.01962    0.00411
 21 O     0.00656    0.00269    0.00587
 22 O    -0.00656    0.00269    0.00587
 23 O     0.00000   -0.00516    0.00028
 24 O     0.00000   -0.00031    2.34714
 25 Ti    0.00000   -0.00136   -3.82629
 26 Ti    0.00000   -0.00017    2.91587
 27 O    -2.48662   -0.00007   -0.91316
 28 O     2.48662   -0.00007   -0.91316
 29 O     0.00000   -0.00402    1.60651
 30 O     0.00000   -0.00378   -1.47442
 31 Ti   -0.00000    0.00195    1.99215
 32 Ti    0.00000   -0.00195   -1.57361
 33 O    -0.97688   -0.01238    0.25263
 34 O     0.97688   -0.01238    0.25263
 35 O     0.00000   -0.03298   -0.84597
 36 O    -0.00000    0.00482    0.02019
 37 Ti   -0.00000    0.00577   -0.02132
 38 Ti    0.00000   -0.00403   -0.00331
 39 O    -0.01252   -0.00047    0.00237
 40 O     0.01252   -0.00047    0.00237
 41 O     0.00000   -0.00111   -0.01607
 42 O    -0.00000    0.03412   -0.03408
 43 Ti    0.00000   -0.02393   -0.01911
 44 Ti    0.00000   -0.00160   -0.02120
 45 O     0.02112   -0.01953    0.01025
 46 O    -0.02112   -0.01953    0.01025
 47 O     0.00000   -0.00071    0.00589
 48 O     0.00000   -0.00093    2.34704
 49 Ti   -0.00000    0.00100   -3.82730
 50 Ti    0.00000   -0.00008    2.91614
 51 O    -2.48644   -0.00018   -0.91307
 52 O     2.48644   -0.00018   -0.91307
 53 O     0.00000   -0.00485    1.60544
 54 O     0.00000   -0.00166   -1.47558
 55 Ti   -0.00000    0.00606    2.00026
 56 Ti    0.00000   -0.00841   -1.57951
 57 O    -0.97968   -0.01610    0.25190
 58 O     0.97968   -0.01610    0.25190
 59 O     0.00000   -0.03180   -0.85587
 60 O     0.00000   -0.00165    0.01012
 61 Ti    0.00000   -0.01523   -0.01120
 62 Ti    0.00000   -0.00825   -0.01122
 63 O    -0.00500   -0.00034    0.00377
 64 O     0.00500   -0.00034    0.00377
 65 O     0.00000   -0.00701    0.01097
 66 O    -0.00000    0.00592   -0.00910
 67 Ti    0.00000   -0.02423   -0.00399
 68 Ti   -0.00000    0.00502   -0.01576
 69 O     0.03636   -0.00315    0.00675
 70 O    -0.03636   -0.00315    0.00675
 71 O     0.00000   -0.01331   -0.00401
 72 O    -0.00000    0.11079   -0.01401
 73 N     0.00000   -0.47380   -0.03600
 74 O    -0.00000    0.04752   -0.02622
 75 N    -0.00000    0.27920    0.06508

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.469738   16.691865    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.026585   17.882814    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.461493   18.144843    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304067   -0.019546   17.998457    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253283   -0.019546   17.998457    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.475346   19.298352    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.474912   20.014767    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.037323   21.545079    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.458898   21.122762    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507361   -0.032002   21.487676    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049989   -0.032002   21.487676    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.460968   22.625188    ( 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    4.452551   16.694567    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.958094   17.886359    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.443650   18.146122    ( 0.0000,  0.0000,  0.0000)
  39 O      1.303826    2.962566   17.997106    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253523    2.962566   17.997106    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452006   19.311626    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.455549   20.016698    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.944347   21.536977    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.443401   21.141953    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506736    2.946189   21.487647    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050614    2.946189   21.487647    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.437020   22.621219    ( 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    7.432249   16.693346    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.939244   17.889849    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.426787   18.149214    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303494    5.943925   17.999221    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253856    5.943925   17.999221    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.441027   19.301638    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.440685   20.016098    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.926245   21.545917    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.423294   21.132076    ( 0.0000,  0.0000,  0.0000)
  69 O      4.507083    5.933428   21.479626    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050266    5.933428   21.479626    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.423722   22.623148    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.031239   25.852042    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.099885   25.258544    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.351989   24.711162    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.300403   25.336753    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:29:38  -3.30   +inf  -622.219228    3      1      
iter:   2  21:32:17  -4.02  -3.83  -622.219177    2      1      
iter:   3  21:34:53  -4.26  -3.86  -622.218651    2      1      
iter:   4  21:37:28  -4.49  -4.04  -622.218543    2      1      
iter:   5  21:40:02  -4.76  -4.15  -622.218467    2      1      
iter:   6  21:42:38  -4.72  -4.25  -622.218378    2      1      
iter:   7  21:45:12  -5.39  -4.29  -622.218344    2      1      
iter:   8  21:47:47  -5.67  -4.39  -622.218336    2      1      
iter:   9  21:50:23  -6.15  -4.48  -622.218340    2      1      
iter:  10  21:52:59  -5.77  -4.60  -622.218351    2      1      
iter:  11  21:55:36  -6.40  -4.74  -622.218334    2      1      
iter:  12  21:58:11  -6.70  -4.86  -622.218334    2      1      
iter:  13  22:00:47  -6.72  -4.89  -622.218343    2      1      
iter:  14  22:03:24  -7.01  -5.16  -622.218340    1      1      
iter:  15  22:05:59  -7.69  -5.31  -622.218339    1      1      

Converged after 15 iterations.

Dipole moment: (-53.310050, -28.583518, 0.244433) |e|*Ang

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

Kinetic:       +665.379219
Potential:     -822.032518
External:        +0.000000
XC:            -497.791355
Entropy (-ST):   -0.006251
Local:          +32.229440
--------------------------
Free energy:   -622.221465
Extrapolated:  -622.218339

Fermi level: -6.04409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.80590    0.22211
  0   298     -6.70943    0.22194
  0   299     -5.52038    0.00118
  0   300     -5.30406    0.00014

  1   297     -6.78289    0.44417
  1   298     -6.73485    0.44400
  1   299     -5.29338    0.00024
  1   300     -5.29006    0.00024



Forces in eV/Ang:
  0 O     0.00000   -0.00049    2.34592
  1 Ti   -0.00000    0.00212   -3.82607
  2 Ti    0.00000   -0.00019    2.91451
  3 O    -2.48682    0.00004   -0.91345
  4 O     2.48682    0.00004   -0.91345
  5 O     0.00000   -0.00406    1.59879
  6 O     0.00000   -0.00132   -1.47272
  7 Ti    0.00000   -0.01266    1.99498
  8 Ti    0.00000   -0.00230   -1.57192
  9 O    -0.97680   -0.01709    0.25280
 10 O     0.97680   -0.01709    0.25280
 11 O     0.00000   -0.03138   -0.83981
 12 O    -0.00000    0.00988    0.01695
 13 Ti   -0.00000    0.00363   -0.02344
 14 Ti    0.00000   -0.00003   -0.00903
 15 O    -0.02190   -0.00348   -0.00354
 16 O     0.02190   -0.00348   -0.00354
 17 O     0.00000   -0.01260    0.01801
 18 O    -0.00000    0.02734   -0.01004
 19 Ti    0.00000   -0.03228    0.00057
 20 Ti    0.00000   -0.02824    0.00482
 21 O     0.00389    0.00732    0.00718
 22 O    -0.00389    0.00732    0.00718
 23 O     0.00000   -0.01196    0.00544
 24 O     0.00000   -0.00032    2.34638
 25 Ti    0.00000   -0.00134   -3.82631
 26 Ti    0.00000   -0.00016    2.91488
 27 O    -2.48680   -0.00007   -0.91348
 28 O     2.48680   -0.00007   -0.91348
 29 O     0.00000   -0.00392    1.60483
 30 O     0.00000   -0.00381   -1.47346
 31 Ti   -0.00000    0.00257    1.99009
 32 Ti    0.00000   -0.00191   -1.57338
 33 O    -0.97517   -0.01214    0.25184
 34 O     0.97517   -0.01214    0.25184
 35 O     0.00000   -0.03270   -0.84393
 36 O    -0.00000    0.00964    0.02945
 37 Ti   -0.00000    0.00803   -0.02551
 38 Ti    0.00000   -0.00054   -0.00067
 39 O    -0.01862   -0.00194    0.00468
 40 O     0.01862   -0.00194    0.00468
 41 O     0.00000   -0.00176   -0.02289
 42 O    -0.00000    0.04924   -0.04793
 43 Ti    0.00000   -0.02023   -0.01926
 44 Ti   -0.00000    0.00100   -0.03655
 45 O     0.02132   -0.02634    0.01635
 46 O    -0.02132   -0.02634    0.01635
 47 O    -0.00000    0.00060    0.00954
 48 O     0.00000   -0.00091    2.34625
 49 Ti   -0.00000    0.00112   -3.82718
 50 Ti    0.00000   -0.00008    2.91513
 51 O    -2.48663   -0.00018   -0.91339
 52 O     2.48663   -0.00018   -0.91339
 53 O     0.00000   -0.00470    1.60326
 54 O     0.00000   -0.00153   -1.47462
 55 Ti   -0.00000    0.00602    1.99880
 56 Ti    0.00000   -0.00845   -1.58256
 57 O    -0.97804   -0.01585    0.25117
 58 O     0.97804   -0.01585    0.25117
 59 O     0.00000   -0.03043   -0.85272
 60 O    -0.00000    0.00070    0.01809
 61 Ti    0.00000   -0.02471   -0.01180
 62 Ti    0.00000   -0.01192   -0.01538
 63 O    -0.00704    0.00127    0.00777
 64 O     0.00704    0.00127    0.00777
 65 O     0.00000   -0.02265    0.02075
 66 O    -0.00000    0.01528   -0.01985
 67 Ti    0.00000   -0.03205    0.00171
 68 Ti   -0.00000    0.00466   -0.02289
 69 O     0.04644   -0.00085    0.01085
 70 O    -0.04644   -0.00085    0.01085
 71 O     0.00000   -0.01914   -0.00203
 72 O    -0.00000    0.28829   -0.08297
 73 N     0.00000   -0.55383   -0.00564
 74 O     0.00000   -0.04624    0.02114
 75 N    -0.00000    0.30223    0.04575

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.470333   16.691308    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.025530   17.882387    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.461904   18.144674    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304202   -0.019046   17.998498    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253147   -0.019046   17.998498    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.476031   19.297854    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.474260   20.014676    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.035048   21.544528    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.460546   21.122365    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507407   -0.031642   21.486719    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049942   -0.031642   21.486719    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.462744   22.624989    ( 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    4.453024   16.693995    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.959369   17.886313    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.443812   18.146070    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304025    2.963064   17.996764    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253324    2.963064   17.996764    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452400   19.311858    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.454812   20.016999    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.946369   21.536880    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.444666   21.142564    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506723    2.947139   21.487463    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050626    2.947139   21.487463    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.438489   22.620837    ( 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    7.432881   16.692302    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.940751   17.889579    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.427213   18.149353    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303571    5.944221   17.998874    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253778    5.944221   17.998874    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.442055   19.300519    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.440195   20.016304    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.928588   21.545659    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.424722   21.131613    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506763    5.934401   21.478955    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050587    5.934401   21.478955    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.425676   22.622881    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.027613   25.852232    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.102251   25.262787    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.355382   24.710526    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.301490   25.335575    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:36:15  -3.25   +inf  -622.215863    3      1      
iter:   2  22:38:52  -3.98  -3.79  -622.215763    2      1      
iter:   3  22:41:28  -4.08  -3.83  -622.215042    3      1      
iter:   4  22:44:03  -4.54  -4.04  -622.215040    2      1      
iter:   5  22:46:38  -4.70  -4.12  -622.214955    2      1      
iter:   6  22:49:13  -4.66  -4.21  -622.214867    2      1      
iter:   7  22:51:49  -5.34  -4.28  -622.214818    2      1      
iter:   8  22:54:24  -5.62  -4.42  -622.214813    2      1      
iter:   9  22:56:59  -5.95  -4.48  -622.214827    2      1      
iter:  10  22:59:35  -5.83  -4.65  -622.214825    2      1      
iter:  11  23:02:11  -6.36  -4.85  -622.214819    2      1      
iter:  12  23:04:47  -6.82  -4.86  -622.214817    1      1      
iter:  13  23:07:22  -6.64  -4.97  -622.214817    2      1      
iter:  14  23:09:58  -7.29  -5.26  -622.214817    1      1      
iter:  15  23:12:34  -7.67  -5.36  -622.214816    1      1      

Converged after 15 iterations.

Dipole moment: (-53.310124, -28.889085, 0.248290) |e|*Ang

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

Kinetic:       +664.883700
Potential:     -821.631267
External:        +0.000000
XC:            -497.695280
Entropy (-ST):   -0.006198
Local:          +32.231130
--------------------------
Free energy:   -622.217916
Extrapolated:  -622.214816

Fermi level: -6.04211

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.80224    0.22211
  0   298     -6.70580    0.22193
  0   299     -5.51680    0.00116
  0   300     -5.30404    0.00014

  1   297     -6.77925    0.44417
  1   298     -6.73120    0.44399
  1   299     -5.28997    0.00024
  1   300     -5.28648    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00044    2.34557
  1 Ti   -0.00000    0.00194   -3.82495
  2 Ti    0.00000   -0.00020    2.91483
  3 O    -2.48699    0.00006   -0.91340
  4 O     2.48699    0.00006   -0.91340
  5 O     0.00000   -0.00392    1.59741
  6 O     0.00000   -0.00130   -1.47224
  7 Ti    0.00000   -0.01326    1.99278
  8 Ti    0.00000   -0.00188   -1.57257
  9 O    -0.97526   -0.01643    0.25215
 10 O     0.97526   -0.01643    0.25215
 11 O     0.00000   -0.03115   -0.83674
 12 O    -0.00000    0.01031    0.02243
 13 Ti   -0.00000    0.00568   -0.02847
 14 Ti    0.00000   -0.00183   -0.01364
 15 O    -0.02682   -0.00521   -0.00459
 16 O     0.02682   -0.00521   -0.00459
 17 O     0.00000   -0.02034    0.02957
 18 O    -0.00000    0.04001   -0.00984
 19 Ti    0.00000   -0.03809    0.00174
 20 Ti    0.00000   -0.03570    0.00045
 21 O     0.00174    0.01187    0.00757
 22 O    -0.00174    0.01187    0.00757
 23 O     0.00000   -0.01758    0.00979
 24 O     0.00000   -0.00034    2.34604
 25 Ti    0.00000   -0.00136   -3.82531
 26 Ti    0.00000   -0.00016    2.91521
 27 O    -2.48696   -0.00007   -0.91343
 28 O     2.48696   -0.00007   -0.91343
 29 O     0.00000   -0.00384    1.60343
 30 O     0.00000   -0.00387   -1.47301
 31 Ti   -0.00000    0.00321    1.98788
 32 Ti    0.00000   -0.00180   -1.57376
 33 O    -0.97371   -0.01188    0.25113
 34 O     0.97371   -0.01188    0.25113
 35 O     0.00000   -0.03262   -0.84208
 36 O    -0.00000    0.01288    0.03763
 37 Ti   -0.00000    0.00956   -0.03177
 38 Ti   -0.00000    0.00181   -0.00227
 39 O    -0.02418   -0.00312    0.00621
 40 O     0.02418   -0.00312    0.00621
 41 O     0.00000   -0.00181   -0.02492
 42 O    -0.00000    0.06178   -0.05746
 43 Ti    0.00000   -0.02041   -0.02334
 44 Ti   -0.00000    0.00291   -0.05581
 45 O     0.02162   -0.03210    0.02162
 46 O    -0.02162   -0.03210    0.02162
 47 O    -0.00000    0.00221    0.01232
 48 O     0.00000   -0.00089    2.34586
 49 Ti   -0.00000    0.00125   -3.82605
 50 Ti    0.00000   -0.00008    2.91546
 51 O    -2.48680   -0.00019   -0.91334
 52 O     2.48680   -0.00019   -0.91334
 53 O     0.00000   -0.00456    1.60128
 54 O     0.00000   -0.00141   -1.47419
 55 Ti   -0.00000    0.00603    1.99715
 56 Ti    0.00000   -0.00846   -1.58564
 57 O    -0.97664   -0.01566    0.25046
 58 O     0.97664   -0.01566    0.25046
 59 O     0.00000   -0.02945   -0.85011
 60 O    -0.00000    0.00183    0.02633
 61 Ti    0.00000   -0.03287   -0.01538
 62 Ti    0.00000   -0.01481   -0.02202
 63 O    -0.00924    0.00260    0.01047
 64 O     0.00924    0.00260    0.01047
 65 O     0.00000   -0.03623    0.03494
 66 O    -0.00000    0.02319   -0.02577
 67 Ti    0.00000   -0.04048    0.00219
 68 Ti   -0.00000    0.00365   -0.03200
 69 O     0.05459   -0.00008    0.01455
 70 O    -0.05459   -0.00008    0.01455
 71 O     0.00000   -0.02444    0.00018
 72 O    -0.00000    0.49336   -0.16780
 73 N     0.00000   -0.68457    0.05316
 74 O     0.00000   -0.13398    0.05989
 75 N    -0.00000    0.34778    0.02347

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.470908   16.690761    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.024445   17.881926    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.462323   18.144511    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304310   -0.018518   17.998494    ( 0.0000,  0.0000,  0.0000)
  16 O      5.253039   -0.018518   17.998494    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.476718   19.297449    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.473588   20.014570    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.032824   21.543975    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.462177   21.121980    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507469   -0.031203   21.485696    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049881   -0.031203   21.485696    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.464636   22.624821    ( 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    4.453468   16.693435    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.960675   17.886209    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.443960   18.145991    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304192    2.963585   17.996432    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253157    2.963585   17.996432    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.452835   19.312057    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.454085   20.017266    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.948367   21.536773    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.445888   21.143095    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506753    2.948123   21.487343    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050596    2.948123   21.487343    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.440091   22.620465    ( 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    7.433514   16.691298    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.942239   17.889300    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.427643   18.149488    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303629    5.944526   17.998533    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253720    5.944526   17.998533    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.443008   19.299585    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.439704   20.016540    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.930899   21.545388    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.426132   21.131177    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506467    5.935354   21.478269    ( 0.0000,  0.0000,  0.0000)
  70 O      2.050883    5.935354   21.478269    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.427739   22.622676    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.024841   25.852165    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.104192   25.267025    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.358354   24.709502    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.302787   25.334384    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:12:57  -3.33   +inf  -622.211557    3      1      
iter:   2  00:15:34  -4.06  -3.90  -622.211589    2      1      
iter:   3  00:18:10  -4.28  -3.93  -622.211242    2      1      
iter:   4  00:20:45  -4.47  -4.10  -622.211184    2      1      
iter:   5  00:23:21  -4.86  -4.20  -622.211182    2      1      
iter:   6  00:25:55  -4.84  -4.29  -622.211129    2      1      
iter:   7  00:28:31  -5.47  -4.39  -622.211102    2      1      
iter:   8  00:31:06  -5.78  -4.45  -622.211093    2      1      
iter:   9  00:33:41  -5.72  -4.52  -622.211093    2      1      
iter:  10  00:36:15  -6.30  -4.63  -622.211092    2      1      
iter:  11  00:38:51  -6.46  -4.68  -622.211098    2      1      
iter:  12  00:41:27  -6.91  -4.73  -622.211095    2      1      
iter:  13  00:44:02  -7.05  -4.75  -622.211096    2      1      
iter:  14  00:46:37  -6.77  -4.81  -622.211100    1      1      
iter:  15  00:49:14  -6.79  -4.95  -622.211097    2      1      
iter:  16  00:51:50  -6.91  -5.11  -622.211097    1      1      
iter:  17  00:54:18  -7.31  -5.18  -622.211096    2      1      
iter:  18  00:56:43  -7.02  -5.36  -622.211096    2      1      
iter:  19  00:59:08  -7.54  -5.30  -622.211096    1      1      

Converged after 19 iterations.

Dipole moment: (-53.310196, -29.210553, 0.251113) |e|*Ang

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

Kinetic:       +664.469676
Potential:     -821.291766
External:        +0.000000
XC:            -497.620092
Entropy (-ST):   -0.006172
Local:          +32.234172
--------------------------
Free energy:   -622.214182
Extrapolated:  -622.211096

Fermi level: -6.04051

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.79962    0.22211
  0   298     -6.70320    0.22193
  0   299     -5.51428    0.00115
  0   300     -5.30420    0.00014

  1   297     -6.77665    0.44416
  1   298     -6.72860    0.44399
  1   299     -5.28755    0.00024
  1   300     -5.28395    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00039    2.34510
  1 Ti   -0.00000    0.00175   -3.82410
  2 Ti    0.00000   -0.00021    2.91481
  3 O    -2.48710    0.00007   -0.91368
  4 O     2.48710    0.00007   -0.91368
  5 O     0.00000   -0.00376    1.59602
  6 O     0.00000   -0.00126   -1.47189
  7 Ti    0.00000   -0.01382    1.99155
  8 Ti    0.00000   -0.00151   -1.57287
  9 O    -0.97388   -0.01577    0.25168
 10 O     0.97388   -0.01577    0.25168
 11 O     0.00000   -0.03082   -0.83394
 12 O    -0.00000    0.01049    0.02818
 13 Ti   -0.00000    0.00747   -0.03104
 14 Ti    0.00000   -0.00359   -0.01681
 15 O    -0.03069   -0.00714   -0.00531
 16 O     0.03069   -0.00714   -0.00531
 17 O     0.00000   -0.02830    0.03783
 18 O    -0.00000    0.05317   -0.00992
 19 Ti    0.00000   -0.04196    0.00602
 20 Ti    0.00000   -0.04224   -0.00058
 21 O    -0.00070    0.01649    0.00914
 22 O     0.00070    0.01649    0.00914
 23 O     0.00000   -0.02517    0.01534
 24 O     0.00000   -0.00035    2.34557
 25 Ti    0.00000   -0.00138   -3.82458
 26 Ti    0.00000   -0.00015    2.91520
 27 O    -2.48706   -0.00007   -0.91370
 28 O     2.48706   -0.00007   -0.91370
 29 O     0.00000   -0.00376    1.60202
 30 O     0.00000   -0.00393   -1.47266
 31 Ti   -0.00000    0.00376    1.98657
 32 Ti    0.00000   -0.00166   -1.57383
 33 O    -0.97242   -0.01161    0.25066
 34 O     0.97242   -0.01161    0.25066
 35 O     0.00000   -0.03251   -0.84028
 36 O    -0.00000    0.01616    0.04567
 37 Ti   -0.00000    0.01079   -0.03522
 38 Ti   -0.00000    0.00453   -0.00215
 39 O    -0.02868   -0.00424    0.00768
 40 O     0.02868   -0.00424    0.00768
 41 O     0.00000   -0.00223   -0.02899
 42 O    -0.00000    0.07355   -0.06625
 43 Ti    0.00000   -0.01928   -0.02409
 44 Ti   -0.00000    0.00492   -0.07075
 45 O     0.02073   -0.03782    0.02700
 46 O    -0.02073   -0.03782    0.02700
 47 O    -0.00000    0.00268    0.01549
 48 O     0.00000   -0.00087    2.34535
 49 Ti   -0.00000    0.00140   -3.82519
 50 Ti    0.00000   -0.00008    2.91543
 51 O    -2.48692   -0.00020   -0.91362
 52 O     2.48692   -0.00020   -0.91362
 53 O     0.00000   -0.00442    1.59931
 54 O     0.00000   -0.00131   -1.47384
 55 Ti   -0.00000    0.00608    1.99643
 56 Ti    0.00000   -0.00845   -1.58811
 57 O    -0.97541   -0.01549    0.24998
 58 O     0.97541   -0.01549    0.24998
 59 O     0.00000   -0.02851   -0.84758
 60 O    -0.00000    0.00249    0.03536
 61 Ti    0.00000   -0.04042   -0.01676
 62 Ti    0.00000   -0.01799   -0.02723
 63 O    -0.01069    0.00428    0.01304
 64 O     0.01069    0.00428    0.01304
 65 O     0.00000   -0.04943    0.04647
 66 O    -0.00000    0.03178   -0.03276
 67 Ti    0.00000   -0.04803    0.00527
 68 Ti   -0.00000    0.00203   -0.03777
 69 O     0.06153    0.00089    0.01912
 70 O    -0.06153    0.00089    0.01912
 71 O     0.00000   -0.03102    0.00361
 72 O    -0.00000    0.62995   -0.20876
 73 N     0.00000   -0.73088    0.05483
 74 O     0.00000   -0.21134    0.08210
 75 N    -0.00000    0.34383    0.01579

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.471465   16.690223    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.023331   17.881454    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.462725   18.144352    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304411   -0.018065   17.998544    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252938   -0.018065   17.998544    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.477333   19.297009    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.472973   20.014480    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.030338   21.543461    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.463821   21.121517    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507521   -0.030775   21.484559    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049828   -0.030775   21.484559    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.466602   22.624726    ( 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    4.453922   16.692907    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.962003   17.886105    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.444134   18.145949    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304345    2.964051   17.996114    ( 0.0000,  0.0000,  0.0000)
  40 O      5.253004    2.964051   17.996114    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.453203   19.312280    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.453363   20.017537    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.950608   21.536677    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.447187   21.143601    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506751    2.949067   21.487172    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050598    2.949067   21.487172    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.441778   22.620104    ( 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    7.434152   16.690312    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.943732   17.889015    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.428059   18.149625    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303694    5.944784   17.998231    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253656    5.944784   17.998231    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.443831   19.298639    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.439235   20.016733    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.933430   21.545152    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.427589   21.130650    ( 0.0000,  0.0000,  0.0000)
  69 O      4.506175    5.936387   21.477579    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051175    5.936387   21.477579    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.429904   22.622484    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.022359   25.852156    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.106593   25.271675    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.361029   24.708163    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.303949   25.332798    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:09:39  -3.28   +inf  -622.206585    3      1      
iter:   2  01:12:14  -4.00  -3.93  -622.206693    2      1      
iter:   3  01:14:49  -4.09  -3.95  -622.206375    2      1      
iter:   4  01:17:24  -4.38  -4.14  -622.206380    2      1      
iter:   5  01:19:58  -4.98  -4.21  -622.206396    2      1      
iter:   6  01:22:33  -4.87  -4.29  -622.206362    2      1      
iter:   7  01:25:07  -5.48  -4.50  -622.206340    1      1      
iter:   8  01:27:40  -5.77  -4.56  -622.206334    2      1      
iter:   9  01:30:15  -5.89  -4.62  -622.206333    2      1      
iter:  10  01:32:50  -6.21  -4.76  -622.206335    2      1      
iter:  11  01:35:25  -6.69  -4.94  -622.206340    1      1      
iter:  12  01:38:00  -7.00  -4.99  -622.206340    1      1      
iter:  13  01:40:35  -6.97  -4.93  -622.206340    2      1      
iter:  14  01:43:10  -7.01  -5.11  -622.206337    2      1      
iter:  15  01:45:45  -7.21  -5.17  -622.206335    1      1      
iter:  16  01:48:20  -7.61  -5.41  -622.206335    2      1      

Converged after 16 iterations.

Dipole moment: (-53.310286, -29.531701, 0.254996) |e|*Ang

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

Kinetic:       +664.142464
Potential:     -821.016149
External:        +0.000000
XC:            -497.565299
Entropy (-ST):   -0.006157
Local:          +32.235727
--------------------------
Free energy:   -622.209413
Extrapolated:  -622.206335

Fermi level: -6.03807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.79610    0.22211
  0   298     -6.69973    0.22193
  0   299     -5.51087    0.00113
  0   300     -5.30428    0.00014

  1   297     -6.77318    0.44416
  1   298     -6.72510    0.44398
  1   299     -5.28438    0.00024
  1   300     -5.28054    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00033    2.34467
  1 Ti   -0.00000    0.00157   -3.82373
  2 Ti    0.00000   -0.00022    2.91432
  3 O    -2.48726    0.00008   -0.91358
  4 O     2.48726    0.00008   -0.91358
  5 O     0.00000   -0.00361    1.59487
  6 O     0.00000   -0.00122   -1.47102
  7 Ti    0.00000   -0.01440    1.98924
  8 Ti    0.00000   -0.00117   -1.57459
  9 O    -0.97244   -0.01511    0.25097
 10 O     0.97244   -0.01511    0.25097
 11 O     0.00000   -0.03062   -0.83134
 12 O    -0.00000    0.01061    0.03344
 13 Ti   -0.00000    0.00878   -0.03370
 14 Ti    0.00000   -0.00485   -0.01977
 15 O    -0.03429   -0.00866   -0.00669
 16 O     0.03429   -0.00866   -0.00669
 17 O     0.00000   -0.03472    0.04561
 18 O    -0.00000    0.06478   -0.01092
 19 Ti    0.00000   -0.04748    0.00973
 20 Ti    0.00000   -0.04932   -0.00045
 21 O    -0.00284    0.02247    0.00997
 22 O     0.00284    0.02247    0.00997
 23 O     0.00000   -0.03391    0.02102
 24 O     0.00000   -0.00037    2.34514
 25 Ti    0.00000   -0.00142   -3.82435
 26 Ti    0.00000   -0.00014    2.91473
 27 O    -2.48720   -0.00007   -0.91359
 28 O     2.48720   -0.00007   -0.91359
 29 O     0.00000   -0.00369    1.60094
 30 O     0.00000   -0.00399   -1.47183
 31 Ti   -0.00000    0.00440    1.98422
 32 Ti    0.00000   -0.00145   -1.57536
 33 O    -0.97111   -0.01134    0.24994
 34 O     0.97111   -0.01134    0.24994
 35 O     0.00000   -0.03243   -0.83900
 36 O    -0.00000    0.01876    0.05286
 37 Ti   -0.00000    0.01117   -0.03898
 38 Ti   -0.00000    0.00706   -0.00242
 39 O    -0.03266   -0.00518    0.00881
 40 O     0.03266   -0.00518    0.00881
 41 O     0.00000   -0.00208   -0.03316
 42 O    -0.00000    0.08401   -0.07474
 43 Ti    0.00000   -0.02051   -0.02536
 44 Ti   -0.00000    0.00580   -0.08470
 45 O     0.02035   -0.04249    0.03158
 46 O    -0.02035   -0.04249    0.03158
 47 O    -0.00000    0.00474    0.01961
 48 O     0.00000   -0.00085    2.34488
 49 Ti   -0.00000    0.00155   -3.82483
 50 Ti    0.00000   -0.00008    2.91496
 51 O    -2.48707   -0.00020   -0.91351
 52 O     2.48707   -0.00020   -0.91351
 53 O     0.00000   -0.00429    1.59754
 54 O     0.00000   -0.00122   -1.47304
 55 Ti   -0.00000    0.00608    1.99463
 56 Ti    0.00000   -0.00841   -1.59191
 57 O    -0.97417   -0.01538    0.24927
 58 O     0.97417   -0.01538    0.24927
 59 O     0.00000   -0.02761   -0.84537
 60 O    -0.00000    0.00233    0.04396
 61 Ti    0.00000   -0.04764   -0.01847
 62 Ti    0.00000   -0.02043   -0.03198
 63 O    -0.01210    0.00583    0.01526
 64 O     0.01210    0.00583    0.01526
 65 O     0.00000   -0.06052    0.05813
 66 O    -0.00000    0.03987   -0.03910
 67 Ti    0.00000   -0.05597    0.00765
 68 Ti    0.00000    0.00009   -0.04218
 69 O     0.06737    0.00167    0.02336
 70 O    -0.06737    0.00167    0.02336
 71 O     0.00000   -0.03704    0.00824
 72 O    -0.00000    0.76311   -0.24520
 73 N     0.00000   -0.79666    0.06083
 74 O     0.00000   -0.28760    0.10434
 75 N    -0.00000    0.35481    0.02073

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.472002   16.689722    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.022240   17.880951    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.463107   18.144172    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304494   -0.017583   17.998541    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252855   -0.017583   17.998541    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.477917   19.296657    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.472378   20.014338    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.028007   21.542991    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.465401   21.121124    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507561   -0.030255   21.483440    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049788   -0.030255   21.483440    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.468521   22.624658    ( 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    4.454416   16.692392    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.963342   17.885966    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.444305   18.145866    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304479    2.964533   17.995834    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252870    2.964533   17.995834    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.453593   19.312418    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.452644   20.017746    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.952748   21.536566    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.448413   21.144042    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506780    2.950024   21.487078    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050569    2.950024   21.487078    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.443559   22.619789    ( 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    7.434749   16.689401    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.945153   17.888771    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.428475   18.149750    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303720    5.945077   17.997933    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253630    5.945077   17.997933    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.444577   19.297887    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.438800   20.016908    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.935822   21.544924    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.428986   21.130208    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505910    5.937346   21.476903    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051439    5.937346   21.476903    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.432047   22.622390    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.020653   25.852264    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.108587   25.275417    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.362833   24.706144    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.305074   25.331535    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:26:36  -3.38   +inf  -622.202144    3      1      
iter:   2  02:29:12  -4.14  -3.99  -622.202225    2      1      
iter:   3  02:31:47  -4.31  -4.01  -622.202010    2      1      
iter:   4  02:34:23  -4.54  -4.18  -622.202001    2      1      
iter:   5  02:36:57  -5.05  -4.26  -622.202016    1      1      
iter:   6  02:39:32  -4.98  -4.33  -622.201992    2      1      
iter:   7  02:42:07  -5.63  -4.50  -622.201973    2      1      
iter:   8  02:44:41  -5.87  -4.60  -622.201969    2      1      
iter:   9  02:47:16  -6.01  -4.68  -622.201970    1      1      
iter:  10  02:49:51  -6.32  -4.80  -622.201974    2      1      
iter:  11  02:52:27  -6.78  -5.04  -622.201974    1      1      
iter:  12  02:55:02  -7.07  -5.17  -622.201973    2      1      
iter:  13  02:57:37  -7.40  -5.25  -622.201971    2      1      

Converged after 13 iterations.

Dipole moment: (-53.310356, -29.863104, 0.258312) |e|*Ang

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

Kinetic:       +663.881754
Potential:     -820.797840
External:        +0.000000
XC:            -497.520195
Entropy (-ST):   -0.006148
Local:          +32.237385
--------------------------
Free energy:   -622.205045
Extrapolated:  -622.201971

Fermi level: -6.03574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.79303    0.22211
  0   298     -6.69669    0.22192
  0   299     -5.50786    0.00113
  0   300     -5.30405    0.00015

  1   297     -6.77014    0.44416
  1   298     -6.72205    0.44398
  1   299     -5.28153    0.00024
  1   300     -5.27752    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00028    2.34440
  1 Ti   -0.00000    0.00139   -3.82309
  2 Ti    0.00000   -0.00023    2.91395
  3 O    -2.48749    0.00010   -0.91372
  4 O     2.48749    0.00010   -0.91372
  5 O     0.00000   -0.00347    1.59365
  6 O     0.00000   -0.00117   -1.47059
  7 Ti    0.00000   -0.01505    1.98752
  8 Ti    0.00000   -0.00084   -1.57606
  9 O    -0.97113   -0.01447    0.25023
 10 O     0.97113   -0.01447    0.25023
 11 O     0.00000   -0.03031   -0.82928
 12 O    -0.00000    0.01058    0.03867
 13 Ti   -0.00000    0.01000   -0.03485
 14 Ti    0.00000   -0.00564   -0.02199
 15 O    -0.03709   -0.01072   -0.00796
 16 O     0.03709   -0.01072   -0.00796
 17 O     0.00000   -0.04051    0.05139
 18 O    -0.00000    0.07674   -0.01097
 19 Ti    0.00000   -0.04983    0.01287
 20 Ti    0.00000   -0.05554   -0.00139
 21 O    -0.00437    0.02769    0.01198
 22 O     0.00437    0.02769    0.01198
 23 O     0.00000   -0.04736    0.02575
 24 O     0.00000   -0.00038    2.34488
 25 Ti    0.00000   -0.00145   -3.82383
 26 Ti    0.00000   -0.00013    2.91436
 27 O    -2.48742   -0.00008   -0.91373
 28 O     2.48742   -0.00008   -0.91373
 29 O     0.00000   -0.00361    1.59970
 30 O     0.00000   -0.00408   -1.47141
 31 Ti   -0.00000    0.00494    1.98240
 32 Ti    0.00000   -0.00112   -1.57669
 33 O    -0.96991   -0.01108    0.24927
 34 O     0.96991   -0.01108    0.24927
 35 O     0.00000   -0.03240   -0.83792
 36 O    -0.00000    0.02048    0.05967
 37 Ti   -0.00000    0.01071   -0.04140
 38 Ti   -0.00000    0.00972   -0.00213
 39 O    -0.03594   -0.00644    0.00944
 40 O     0.03594   -0.00644    0.00944
 41 O     0.00000   -0.00175   -0.03728
 42 O    -0.00000    0.09478   -0.08182
 43 Ti    0.00000   -0.01890   -0.02700
 44 Ti   -0.00000    0.00664   -0.09814
 45 O     0.01955   -0.04706    0.03512
 46 O    -0.01955   -0.04706    0.03512
 47 O    -0.00000    0.00444    0.02296
 48 O     0.00000   -0.00084    2.34457
 49 Ti   -0.00000    0.00170   -3.82418
 50 Ti    0.00000   -0.00008    2.91461
 51 O    -2.48731   -0.00021   -0.91365
 52 O     2.48731   -0.00021   -0.91365
 53 O     0.00000   -0.00416    1.59575
 54 O     0.00000   -0.00111   -1.47267
 55 Ti   -0.00000    0.00625    1.99343
 56 Ti    0.00000   -0.00844   -1.59524
 57 O    -0.97301   -0.01524    0.24849
 58 O     0.97301   -0.01524    0.24849
 59 O     0.00000   -0.02673   -0.84372
 60 O    -0.00000    0.00201    0.05288
 61 Ti    0.00000   -0.05407   -0.01970
 62 Ti    0.00000   -0.02294   -0.03613
 63 O    -0.01270    0.00708    0.01732
 64 O     0.01270    0.00708    0.01732
 65 O     0.00000   -0.06955    0.06681
 66 O    -0.00000    0.04860   -0.04510
 67 Ti    0.00000   -0.06076    0.00954
 68 Ti    0.00000   -0.00212   -0.04720
 69 O     0.07238    0.00297    0.02772
 70 O    -0.07238    0.00297    0.02772
 71 O     0.00000   -0.04733    0.01186
 72 O    -0.00000    0.86959   -0.27286
 73 N     0.00000   -0.85857    0.06960
 74 O     0.00000   -0.35546    0.13449
 75 N    -0.00000    0.36738    0.01356

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.472536   16.689270    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.021163   17.880436    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.463480   18.143971    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304557   -0.017064   17.998487    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252792   -0.017064   17.998487    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.478470   19.296381    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.471848   20.014171    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.025871   21.542539    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.466940   21.120813    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507600   -0.029684   21.482446    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049750   -0.029684   21.482446    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.470233   22.624620    ( 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    4.454924   16.691916    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.964663   17.885823    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.444483   18.145762    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304593    2.965058   17.995537    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252757    2.965058   17.995537    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.454010   19.312499    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.451990   20.017892    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.954731   21.536454    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.449628   21.144424    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506824    2.950965   21.487079    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050525    2.950965   21.487079    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.445290   22.619512    ( 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    7.435339   16.688558    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.946507   17.888527    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.428874   18.149831    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303739    5.945435   17.997603    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253611    5.945435   17.997603    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.445272   19.297255    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.438431   20.017043    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.938034   21.544697    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.430371   21.129800    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505680    5.938272   21.476283    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051670    5.938272   21.476283    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.434017   22.622347    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.019281   25.852308    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.110231   25.278940    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.364224   24.704227    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.306292   25.330395    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:28:32  -3.46   +inf  -622.198066    3      1      
iter:   2  03:31:09  -4.22  -4.05  -622.198145    2      1      
iter:   3  03:33:45  -4.50  -4.07  -622.198035    2      1      
iter:   4  03:36:20  -4.67  -4.23  -622.198024    2      1      
iter:   5  03:38:54  -5.07  -4.33  -622.198039    2      1      
iter:   6  03:41:29  -5.13  -4.40  -622.198024    2      1      
iter:   7  03:44:04  -5.71  -4.58  -622.198010    2      1      
iter:   8  03:46:38  -5.98  -4.66  -622.198009    2      1      
iter:   9  03:49:13  -6.09  -4.72  -622.198010    2      1      
iter:  10  03:51:49  -6.49  -4.79  -622.198011    2      1      
iter:  11  03:54:24  -6.69  -4.80  -622.198015    1      1      
iter:  12  03:56:59  -7.05  -4.80  -622.198011    1      1      
iter:  13  03:59:35  -6.91  -4.74  -622.198017    1      1      
iter:  14  04:02:09  -6.72  -4.91  -622.198016    2      1      
iter:  15  04:04:39  -7.29  -5.06  -622.198017    1      1      
iter:  16  04:07:05  -7.14  -5.09  -622.198013    1      1      
iter:  17  04:09:30  -7.67  -5.41  -622.198013    1      1      

Converged after 17 iterations.

Dipole moment: (-53.310412, -30.198035, 0.261396) |e|*Ang

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

Kinetic:       +663.672482
Potential:     -820.620157
External:        +0.000000
XC:            -497.486269
Entropy (-ST):   -0.006143
Local:          +32.239002
--------------------------
Free energy:   -622.201084
Extrapolated:  -622.198013

Fermi level: -6.03337

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.79015    0.22211
  0   298     -6.69383    0.22192
  0   299     -5.50501    0.00112
  0   300     -5.30333    0.00015

  1   297     -6.76727    0.44416
  1   298     -6.71918    0.44398
  1   299     -5.27878    0.00023
  1   300     -5.27467    0.00023



Forces in eV/Ang:
  0 O     0.00000   -0.00023    2.34411
  1 Ti   -0.00000    0.00121   -3.82224
  2 Ti    0.00000   -0.00025    2.91421
  3 O    -2.48758    0.00012   -0.91373
  4 O     2.48758    0.00012   -0.91373
  5 O     0.00000   -0.00332    1.59285
  6 O     0.00000   -0.00111   -1.47006
  7 Ti    0.00000   -0.01570    1.98649
  8 Ti    0.00000   -0.00068   -1.57674
  9 O    -0.97007   -0.01380    0.24997
 10 O     0.97007   -0.01380    0.24997
 11 O     0.00000   -0.02983   -0.82712
 12 O    -0.00000    0.00965    0.04227
 13 Ti   -0.00000    0.01113   -0.03446
 14 Ti    0.00000   -0.00730   -0.02457
 15 O    -0.03886   -0.01167   -0.00899
 16 O     0.03886   -0.01167   -0.00899
 17 O     0.00000   -0.04511    0.05599
 18 O    -0.00000    0.08309   -0.00982
 19 Ti    0.00000   -0.05027    0.01656
 20 Ti    0.00000   -0.06156   -0.00232
 21 O    -0.00596    0.03181    0.01267
 22 O     0.00596    0.03181    0.01267
 23 O     0.00000   -0.06114    0.02844
 24 O     0.00000   -0.00039    2.34458
 25 Ti    0.00000   -0.00148   -3.82310
 26 Ti    0.00000   -0.00011    2.91462
 27 O    -2.48750   -0.00008   -0.91373
 28 O     2.48750   -0.00008   -0.91373
 29 O     0.00000   -0.00353    1.59887
 30 O     0.00000   -0.00418   -1.47088
 31 Ti   -0.00000    0.00545    1.98130
 32 Ti    0.00000   -0.00090   -1.57725
 33 O    -0.96897   -0.01079    0.24910
 34 O     0.96897   -0.01079    0.24910
 35 O     0.00000   -0.03225   -0.83664
 36 O    -0.00000    0.02075    0.06462
 37 Ti   -0.00000    0.01029   -0.04258
 38 Ti   -0.00000    0.01150   -0.00310
 39 O    -0.03817   -0.00632    0.00936
 40 O     0.03817   -0.00632    0.00936
 41 O     0.00000   -0.00206   -0.04053
 42 O    -0.00000    0.09926   -0.08589
 43 Ti    0.00000   -0.01585   -0.02690
 44 Ti   -0.00000    0.00722   -0.10957
 45 O     0.01823   -0.04970    0.03814
 46 O    -0.01823   -0.04970    0.03814
 47 O    -0.00000    0.00242    0.02451
 48 O     0.00000   -0.00082    2.34423
 49 Ti   -0.00000    0.00184   -3.82332
 50 Ti    0.00000   -0.00007    2.91488
 51 O    -2.48739   -0.00022   -0.91366
 52 O     2.48739   -0.00022   -0.91366
 53 O     0.00000   -0.00401    1.59435
 54 O     0.00000   -0.00100   -1.47215
 55 Ti   -0.00000    0.00649    1.99296
 56 Ti    0.00000   -0.00857   -1.59731
 57 O    -0.97206   -0.01509    0.24822
 58 O     0.97206   -0.01509    0.24822
 59 O     0.00000   -0.02582   -0.84221
 60 O    -0.00000    0.00111    0.05980
 61 Ti    0.00000   -0.05901   -0.02027
 62 Ti    0.00000   -0.02559   -0.04052
 63 O    -0.01276    0.00862    0.01859
 64 O     0.01276    0.00862    0.01859
 65 O     0.00000   -0.07635    0.07249
 66 O    -0.00000    0.05242   -0.04917
 67 Ti    0.00000   -0.06234    0.01234
 68 Ti    0.00000   -0.00441   -0.05033
 69 O     0.07572    0.00488    0.03132
 70 O    -0.07572    0.00488    0.03132
 71 O     0.00000   -0.05972    0.01400
 72 O    -0.00000    0.93758   -0.27773
 73 N     0.00000   -0.86652    0.05696
 74 O     0.00000   -0.39445    0.14336
 75 N    -0.00000    0.32561    0.02371

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.473086   16.688899    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.020128   17.879898    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.463835   18.143708    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304581   -0.016421   17.998340    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252769   -0.016421   17.998340    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.479003   19.296266    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.471330   20.013967    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.024225   21.542107    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.468413   21.120709    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507648   -0.029052   21.481762    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049701   -0.029052   21.481762    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.471528   22.624579    ( 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    4.455433   16.691509    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.965949   17.885686    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.444632   18.145599    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304683    2.965728   17.995175    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252666    2.965728   17.995175    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.454489   19.312489    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.451395   20.017921    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.956281   21.536363    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.450832   21.144763    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506923    2.951890   21.487284    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050426    2.951890   21.487284    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.446823   22.619277    ( 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    7.435930   16.687780    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.947742   17.888281    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.429223   18.149808    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303759    5.945948   17.997176    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253590    5.945948   17.997176    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.445948   19.296814    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.438095   20.017144    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.939817   21.544485    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.431768   21.129506    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505535    5.939124   21.475776    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051814    5.939124   21.475776    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.435580   22.622348    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.017956   25.852451    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.111024   25.282104    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.365588   24.702252    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.307616   25.329725    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:23:32  -3.56   +inf  -622.194939    3      1      
iter:   2  04:26:08  -4.35  -4.01  -622.194914    2      1      
iter:   3  04:28:43  -4.64  -4.05  -622.194710    2      1      
iter:   4  04:31:18  -5.04  -4.25  -622.194706    2      1      
iter:   5  04:33:52  -5.17  -4.32  -622.194684    2      1      
iter:   6  04:36:27  -5.10  -4.43  -622.194663    2      1      
iter:   7  04:39:01  -5.72  -4.49  -622.194644    2      1      
iter:   8  04:41:35  -6.02  -4.60  -622.194641    2      1      
iter:   9  04:44:09  -6.22  -4.65  -622.194655    2      1      
iter:  10  04:46:45  -6.50  -4.76  -622.194652    2      1      
iter:  11  04:49:20  -6.88  -4.84  -622.194647    2      1      
iter:  12  04:51:56  -6.84  -4.93  -622.194640    1      1      
iter:  13  04:54:31  -7.27  -5.18  -622.194643    1      1      
iter:  14  04:57:06  -7.14  -5.34  -622.194646    1      1      
iter:  15  04:59:42  -7.67  -5.43  -622.194644    1      1      

Converged after 15 iterations.

Dipole moment: (-53.310487, -30.537344, 0.263488) |e|*Ang

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

Kinetic:       +663.390060
Potential:     -820.388787
External:        +0.000000
XC:            -497.433454
Entropy (-ST):   -0.006144
Local:          +32.240609
--------------------------
Free energy:   -622.197716
Extrapolated:  -622.194644

Fermi level: -6.03174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.78819    0.22211
  0   298     -6.69188    0.22192
  0   299     -5.50319    0.00112
  0   300     -5.30267    0.00015

  1   297     -6.76533    0.44415
  1   298     -6.71723    0.44398
  1   299     -5.27700    0.00023
  1   300     -5.27285    0.00022



Forces in eV/Ang:
  0 O     0.00000   -0.00018    2.34389
  1 Ti   -0.00000    0.00100   -3.82177
  2 Ti    0.00000   -0.00026    2.91429
  3 O    -2.48765    0.00013   -0.91380
  4 O     2.48765    0.00013   -0.91380
  5 O     0.00000   -0.00317    1.59191
  6 O     0.00000   -0.00105   -1.46991
  7 Ti    0.00000   -0.01628    1.98550
  8 Ti    0.00000   -0.00046   -1.57747
  9 O    -0.96904   -0.01307    0.24946
 10 O     0.96904   -0.01307    0.24946
 11 O     0.00000   -0.02920   -0.82591
 12 O    -0.00000    0.00825    0.04588
 13 Ti   -0.00000    0.01201   -0.03217
 14 Ti    0.00000   -0.00836   -0.02527
 15 O    -0.03939   -0.01374   -0.01027
 16 O     0.03939   -0.01374   -0.01027
 17 O     0.00000   -0.04896    0.05763
 18 O    -0.00000    0.09268   -0.00902
 19 Ti    0.00000   -0.04818    0.01992
 20 Ti    0.00000   -0.06596   -0.00324
 21 O    -0.00812    0.03530    0.01497
 22 O     0.00812    0.03530    0.01497
 23 O     0.00000   -0.07442    0.02853
 24 O     0.00000   -0.00041    2.34436
 25 Ti    0.00000   -0.00150   -3.82276
 26 Ti    0.00000   -0.00010    2.91472
 27 O    -2.48754   -0.00008   -0.91379
 28 O     2.48754   -0.00008   -0.91379
 29 O     0.00000   -0.00345    1.59790
 30 O     0.00000   -0.00425   -1.47076
 31 Ti   -0.00000    0.00603    1.98023
 32 Ti    0.00000   -0.00051   -1.57804
 33 O    -0.96812   -0.01052    0.24869
 34 O     0.96812   -0.01052    0.24869
 35 O     0.00000   -0.03194   -0.83654
 36 O    -0.00000    0.02101    0.06889
 37 Ti   -0.00000    0.00853   -0.04180
 38 Ti   -0.00000    0.01432   -0.00203
 39 O    -0.03968   -0.00773    0.00948
 40 O     0.03968   -0.00773    0.00948
 41 O     0.00000   -0.00174   -0.04358
 42 O    -0.00000    0.10572   -0.08961
 43 Ti    0.00000   -0.01127   -0.02650
 44 Ti   -0.00000    0.00756   -0.11916
 45 O     0.01556   -0.05229    0.04043
 46 O    -0.01556   -0.05229    0.04043
 47 O     0.00000   -0.00307    0.02556
 48 O     0.00000   -0.00080    2.34396
 49 Ti   -0.00000    0.00201   -3.82282
 50 Ti    0.00000   -0.00007    2.91498
 51 O    -2.48746   -0.00023   -0.91372
 52 O     2.48746   -0.00023   -0.91372
 53 O     0.00000   -0.00387    1.59277
 54 O     0.00000   -0.00089   -1.47203
 55 Ti   -0.00000    0.00651    1.99242
 56 Ti    0.00000   -0.00866   -1.59927
 57 O    -0.97118   -0.01500    0.24766
 58 O     0.97118   -0.01500    0.24766
 59 O     0.00000   -0.02473   -0.84141
 60 O     0.00000    0.00001    0.06809
 61 Ti    0.00000   -0.06254   -0.01965
 62 Ti    0.00000   -0.02724   -0.04228
 63 O    -0.01251    0.00922    0.02026
 64 O     0.01251    0.00922    0.02026
 65 O     0.00000   -0.08183    0.07568
 66 O    -0.00000    0.05923   -0.05447
 67 Ti    0.00000   -0.06149    0.01403
 68 Ti    0.00000   -0.00787   -0.05322
 69 O     0.07751    0.00631    0.03535
 70 O    -0.07751    0.00631    0.03535
 71 O     0.00000   -0.07297    0.01348
 72 O    -0.00000    0.98652   -0.27280
 73 N     0.00000   -0.81312    0.03412
 74 O     0.00000   -0.44963    0.16431
 75 N    -0.00000    0.26190    0.03362

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.473586   16.688546    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.019080   17.879372    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.464162   18.143461    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304603   -0.015911   17.998243    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252746   -0.015911   17.998243    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.479463   19.296078    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.470913   20.013774    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.022225   21.541735    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.469808   21.120465    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507674   -0.028411   21.480873    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049676   -0.028411   21.480873    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.472894   22.624568    ( 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    4.455947   16.691133    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.967237   17.885527    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.444821   18.145467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304754    2.966265   17.994885    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252596    2.966265   17.994885    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.454889   19.312448    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.450824   20.017942    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.958191   21.536241    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.452015   21.144985    ( 0.0000,  0.0000,  0.0000)
  45 O      4.506997    2.952762   21.487396    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050352    2.952762   21.487396    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.448469   22.619053    ( 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    7.436463   16.687097    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.948961   17.888061    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.429564   18.149815    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303763    5.946345   17.996857    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253587    5.946345   17.996857    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.446490   19.296347    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.437805   20.017191    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.941923   21.544305    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.433097   21.129116    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505404    5.940023   21.475263    ( 0.0000,  0.0000,  0.0000)
  70 O      2.051945    5.940023   21.475263    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.437205   22.622351    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.017283   25.852958    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.112294   25.284702    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.366257   24.699770    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.308371   25.328972    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:16:11  -3.57   +inf  -622.191259    2      1      
iter:   2  05:18:47  -4.36  -4.12  -622.191310    2      1      
iter:   3  05:21:23  -4.62  -4.14  -622.191215    2      1      
iter:   4  05:23:58  -4.96  -4.30  -622.191218    2      1      
iter:   5  05:26:32  -5.16  -4.36  -622.191217    2      1      
iter:   6  05:29:06  -5.23  -4.48  -622.191210    2      1      
iter:   7  05:31:41  -5.87  -4.61  -622.191198    2      1      
iter:   8  05:34:15  -6.14  -4.72  -622.191196    1      1      
iter:   9  05:36:50  -6.45  -4.80  -622.191206    2      1      
iter:  10  05:39:25  -6.78  -4.96  -622.191206    1      1      
iter:  11  05:42:01  -6.87  -4.99  -622.191201    2      1      
iter:  12  05:44:37  -7.03  -5.22  -622.191202    1      1      
iter:  13  05:47:12  -7.30  -5.50  -622.191202    1      1      
iter:  14  05:49:47  -7.94  -5.56  -622.191202    1      1      

Converged after 14 iterations.

Dipole moment: (-53.310542, -30.873661, 0.266071) |e|*Ang

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

Kinetic:       +663.232066
Potential:     -820.256402
External:        +0.000000
XC:            -497.405060
Entropy (-ST):   -0.006139
Local:          +32.241263
--------------------------
Free energy:   -622.194272
Extrapolated:  -622.191202

Fermi level: -6.02967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.78578    0.22211
  0   298     -6.68949    0.22192
  0   299     -5.50083    0.00112
  0   300     -5.30149    0.00015

  1   297     -6.76292    0.44415
  1   298     -6.71483    0.44397
  1   299     -5.27467    0.00023
  1   300     -5.27048    0.00022



Forces in eV/Ang:
  0 O     0.00000   -0.00012    2.34357
  1 Ti   -0.00000    0.00082   -3.82104
  2 Ti    0.00000   -0.00028    2.91458
  3 O    -2.48776    0.00015   -0.91372
  4 O     2.48776    0.00015   -0.91372
  5 O     0.00000   -0.00302    1.59125
  6 O     0.00000   -0.00098   -1.46955
  7 Ti    0.00000   -0.01692    1.98459
  8 Ti    0.00000   -0.00034   -1.57830
  9 O    -0.96812   -0.01243    0.24923
 10 O     0.96812   -0.01243    0.24923
 11 O     0.00000   -0.02868   -0.82439
 12 O    -0.00000    0.00679    0.04841
 13 Ti   -0.00000    0.01222   -0.02989
 14 Ti    0.00000   -0.00931   -0.02633
 15 O    -0.03980   -0.01407   -0.01175
 16 O     0.03980   -0.01407   -0.01175
 17 O     0.00000   -0.05107    0.05935
 18 O    -0.00000    0.09752   -0.00804
 19 Ti    0.00000   -0.04698    0.02249
 20 Ti    0.00000   -0.07042   -0.00359
 21 O    -0.00941    0.03907    0.01697
 22 O     0.00941    0.03907    0.01697
 23 O     0.00000   -0.08662    0.02900
 24 O     0.00000   -0.00043    2.34404
 25 Ti    0.00000   -0.00153   -3.82215
 26 Ti    0.00000   -0.00008    2.91502
 27 O    -2.48764   -0.00009   -0.91371
 28 O     2.48764   -0.00009   -0.91371
 29 O     0.00000   -0.00338    1.59723
 30 O     0.00000   -0.00435   -1.47044
 31 Ti   -0.00000    0.00660    1.97924
 32 Ti    0.00000   -0.00017   -1.57890
 33 O    -0.96734   -0.01025    0.24858
 34 O     0.96734   -0.01025    0.24858
 35 O     0.00000   -0.03171   -0.83610
 36 O    -0.00000    0.02030    0.07192
 37 Ti   -0.00000    0.00651   -0.04127
 38 Ti   -0.00000    0.01583   -0.00227
 39 O    -0.04052   -0.00743    0.00889
 40 O     0.04052   -0.00743    0.00889
 41 O     0.00000   -0.00109   -0.04635
 42 O    -0.00000    0.10805   -0.09194
 43 Ti    0.00000   -0.00800   -0.02515
 44 Ti   -0.00000    0.00752   -0.12608
 45 O     0.01356   -0.05285    0.04292
 46 O    -0.01356   -0.05285    0.04292
 47 O     0.00000   -0.00690    0.02871
 48 O     0.00000   -0.00078    2.34361
 49 Ti   -0.00000    0.00216   -3.82208
 50 Ti    0.00000   -0.00007    2.91529
 51 O    -2.48757   -0.00024   -0.91365
 52 O     2.48757   -0.00024   -0.91365
 53 O     0.00000   -0.00374    1.59156
 54 O     0.00000   -0.00078   -1.47172
 55 Ti   -0.00000    0.00670    1.99200
 56 Ti    0.00000   -0.00879   -1.60108
 57 O    -0.97039   -0.01488    0.24738
 58 O     0.97039   -0.01488    0.24738
 59 O     0.00000   -0.02381   -0.84062
 60 O     0.00000   -0.00126    0.07400
 61 Ti    0.00000   -0.06553   -0.01942
 62 Ti    0.00000   -0.02875   -0.04468
 63 O    -0.01197    0.01086    0.02083
 64 O     0.01197    0.01086    0.02083
 65 O     0.00000   -0.08494    0.07806
 66 O    -0.00000    0.06274   -0.05752
 67 Ti    0.00000   -0.06077    0.01588
 68 Ti    0.00000   -0.01072   -0.05474
 69 O     0.07893    0.00804    0.03931
 70 O    -0.07893    0.00804    0.03931
 71 O     0.00000   -0.08518    0.01368
 72 O    -0.00000    1.03765   -0.28353
 73 N     0.00000   -0.84568    0.03621
 74 O     0.00000   -0.49045    0.18849
 75 N    -0.00000    0.27626    0.01964

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474098   16.688246    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.018060   17.878861    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.464482   18.143177    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304602   -0.015280   17.998061    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252747   -0.015280   17.998061    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.479936   19.296013    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.470528   20.013555    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.020660   21.541359    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.471178   21.120398    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507695   -0.027728   21.480297    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049654   -0.027728   21.480297    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.473876   22.624536    ( 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    4.456439   16.690801    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.968475   17.885402    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.445003   18.145300    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304802    2.966939   17.994511    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252547    2.966939   17.994511    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.455363   19.312368    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.450310   20.017877    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.959703   21.536177    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.453210   21.145187    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507086    2.953635   21.487695    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050263    2.953635   21.487695    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.449867   22.618875    ( 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    7.437013   16.686459    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.950108   17.887812    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.429881   18.149738    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303771    5.946889   17.996434    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253578    5.946889   17.996434    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.447074   19.295970    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.437558   20.017202    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.943638   21.544131    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.434433   21.128813    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505310    5.940880   21.474873    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052039    5.940880   21.474873    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.438440   22.622350    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.016749   25.853107    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.113135   25.287383    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.366818   24.698227    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.309340   25.328484    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:06:20  -3.69   +inf  -622.188634    2      1      
iter:   2  06:08:56  -4.49  -4.22  -622.188691    2      1      
iter:   3  06:11:31  -4.83  -4.25  -622.188666    2      1      
iter:   4  06:14:06  -5.18  -4.39  -622.188672    2      1      
iter:   5  06:16:40  -5.36  -4.45  -622.188673    2      1      
iter:   6  06:19:14  -5.37  -4.63  -622.188679    2      1      
iter:   7  06:21:49  -5.93  -4.74  -622.188672    2      1      
iter:   8  06:24:24  -6.18  -4.87  -622.188670    2      1      
iter:   9  06:26:57  -6.40  -4.99  -622.188678    2      1      
iter:  10  06:29:32  -6.86  -4.92  -622.188678    1      1      
iter:  11  06:32:07  -6.68  -4.93  -622.188672    2      1      
iter:  12  06:34:42  -6.80  -5.38  -622.188672    1      1      
iter:  13  06:37:18  -7.59  -5.50  -622.188673    1      1      

Converged after 13 iterations.

Dipole moment: (-53.310600, -31.212554, 0.267666) |e|*Ang

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

Kinetic:       +663.103532
Potential:     -820.145619
External:        +0.000000
XC:            -497.386199
Entropy (-ST):   -0.006142
Local:          +32.242684
--------------------------
Free energy:   -622.191744
Extrapolated:  -622.188673

Fermi level: -6.02841

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.78434    0.22211
  0   298     -6.68806    0.22192
  0   299     -5.49942    0.00111
  0   300     -5.30104    0.00015

  1   297     -6.76149    0.44415
  1   298     -6.71340    0.44397
  1   299     -5.27333    0.00023
  1   300     -5.26907    0.00022



Forces in eV/Ang:
  0 O     0.00000   -0.00007    2.34331
  1 Ti   -0.00000    0.00063   -3.82065
  2 Ti    0.00000   -0.00029    2.91447
  3 O    -2.48788    0.00017   -0.91377
  4 O     2.48788    0.00017   -0.91377
  5 O     0.00000   -0.00289    1.59067
  6 O     0.00000   -0.00093   -1.46922
  7 Ti    0.00000   -0.01744    1.98349
  8 Ti    0.00000   -0.00014   -1.57934
  9 O    -0.96724   -0.01175    0.24893
 10 O     0.96724   -0.01175    0.24893
 11 O     0.00000   -0.02806   -0.82351
 12 O    -0.00000    0.00512    0.05129
 13 Ti   -0.00000    0.01219   -0.02671
 14 Ti    0.00000   -0.00970   -0.02670
 15 O    -0.03948   -0.01561   -0.01305
 16 O     0.03948   -0.01561   -0.01305
 17 O     0.00000   -0.05298    0.05941
 18 O    -0.00000    0.10410   -0.00680
 19 Ti    0.00000   -0.04460    0.02573
 20 Ti    0.00000   -0.07378   -0.00322
 21 O    -0.01111    0.04188    0.01972
 22 O     0.01111    0.04188    0.01972
 23 O     0.00000   -0.09606    0.02784
 24 O     0.00000   -0.00044    2.34378
 25 Ti    0.00000   -0.00154   -3.82188
 26 Ti    0.00000   -0.00006    2.91491
 27 O    -2.48774   -0.00009   -0.91375
 28 O     2.48774   -0.00009   -0.91375
 29 O     0.00000   -0.00331    1.59662
 30 O     0.00000   -0.00442   -1.47017
 31 Ti   -0.00000    0.00718    1.97814
 32 Ti   -0.00000    0.00015   -1.58007
 33 O    -0.96666   -0.00998    0.24837
 34 O     0.96666   -0.00998    0.24837
 35 O     0.00000   -0.03130   -0.83636
 36 O    -0.00000    0.01973    0.07507
 37 Ti   -0.00000    0.00412   -0.03993
 38 Ti   -0.00000    0.01790   -0.00183
 39 O    -0.04089   -0.00863    0.00900
 40 O     0.04089   -0.00863    0.00900
 41 O     0.00000   -0.00076   -0.04875
 42 O    -0.00000    0.11171   -0.09342
 43 Ti    0.00000   -0.00402   -0.02305
 44 Ti   -0.00000    0.00721   -0.13183
 45 O     0.01082   -0.05384    0.04485
 46 O    -0.01082   -0.05384    0.04485
 47 O     0.00000   -0.01307    0.03147
 48 O     0.00000   -0.00076    2.34331
 49 Ti   -0.00000    0.00231   -3.82168
 50 Ti    0.00000   -0.00007    2.91519
 51 O    -2.48768   -0.00024   -0.91369
 52 O     2.48768   -0.00024   -0.91369
 53 O     0.00000   -0.00360    1.59039
 54 O     0.00000   -0.00066   -1.47143
 55 Ti   -0.00000    0.00670    1.99138
 56 Ti    0.00000   -0.00886   -1.60307
 57 O    -0.96967   -0.01477    0.24703
 58 O     0.96967   -0.01477    0.24703
 59 O     0.00000   -0.02275   -0.84018
 60 O     0.00000   -0.00316    0.08104
 61 Ti    0.00000   -0.06777   -0.01834
 62 Ti    0.00000   -0.02965   -0.04605
 63 O    -0.01131    0.01148    0.02201
 64 O     0.01131    0.01148    0.02201
 65 O     0.00000   -0.08769    0.08019
 66 O    -0.00000    0.06766   -0.06091
 67 Ti    0.00000   -0.05879    0.01753
 68 Ti    0.00000   -0.01387   -0.05547
 69 O     0.07929    0.00953    0.04349
 70 O    -0.07929    0.00953    0.04349
 71 O     0.00000   -0.09564    0.01223
 72 O    -0.00000    1.05442   -0.27167
 73 N     0.00000   -0.80925   -0.00039
 74 O     0.00000   -0.49884    0.18725
 75 N    -0.00000    0.22504    0.03499

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.474603   16.687984    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.017052   17.878374    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.464792   18.142881    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304603   -0.014664   17.997875    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252747   -0.014664   17.997875    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.480371   19.295943    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.470223   20.013349    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.019107   21.541011    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.472513   21.120345    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507705   -0.027050   21.479788    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049645   -0.027050   21.479788    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.474712   22.624500    ( 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    4.456936   16.690508    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.969677   17.885300    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.445207   18.145139    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304851    2.967610   17.994125    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252499    2.967610   17.994125    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.455819   19.312267    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.449846   20.017792    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.961208   21.536130    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.454431   21.145356    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507149    2.954479   21.488024    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050200    2.954479   21.488024    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.451154   22.618729    ( 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    7.437554   16.685876    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.951224   17.887566    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.430180   18.149630    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303794    5.947451   17.996008    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253556    5.947451   17.996008    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.447610   19.295597    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.437365   20.017166    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.945338   21.543973    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.435762   21.128488    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505234    5.941753   21.474538    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052116    5.941753   21.474538    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.439525   22.622321    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.016234   25.853293    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.114039   25.289941    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.367477   24.696802    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.310197   25.328064    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:56:11  -3.71   +inf  -622.185960    2      1      
iter:   2  06:58:47  -4.50  -4.21  -622.186009    2      1      
iter:   3  07:01:23  -4.82  -4.24  -622.185974    2      1      
iter:   4  07:03:57  -5.19  -4.39  -622.185980    2      1      
iter:   5  07:06:32  -5.35  -4.45  -622.185981    2      1      
iter:   6  07:09:06  -5.38  -4.61  -622.185987    2      1      
iter:   7  07:11:41  -6.00  -4.73  -622.185979    2      1      
iter:   8  07:14:14  -6.22  -4.87  -622.185976    1      1      
iter:   9  07:16:49  -6.44  -4.99  -622.185984    2      1      
iter:  10  07:19:24  -6.91  -4.98  -622.185985    1      1      
iter:  11  07:21:58  -6.61  -4.99  -622.185979    2      1      
iter:  12  07:24:34  -7.39  -5.43  -622.185981    1      1      
iter:  13  07:27:09  -7.62  -5.48  -622.185980    1      1      

Converged after 13 iterations.

Dipole moment: (-53.310652, -31.546754, 0.269335) |e|*Ang

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

Kinetic:       +662.977170
Potential:     -820.037309
External:        +0.000000
XC:            -497.366458
Entropy (-ST):   -0.006144
Local:          +32.243688
--------------------------
Free energy:   -622.189052
Extrapolated:  -622.185980

Fermi level: -6.02707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.78279    0.22211
  0   298     -6.68653    0.22192
  0   299     -5.49792    0.00111
  0   300     -5.30043    0.00016

  1   297     -6.75996    0.44415
  1   298     -6.71186    0.44397
  1   299     -5.27190    0.00023
  1   300     -5.26757    0.00022



Forces in eV/Ang:
  0 O     0.00000   -0.00001    2.34312
  1 Ti   -0.00000    0.00043   -3.82033
  2 Ti    0.00000   -0.00030    2.91436
  3 O    -2.48796    0.00018   -0.91383
  4 O     2.48796    0.00018   -0.91383
  5 O     0.00000   -0.00274    1.59008
  6 O     0.00000   -0.00089   -1.46890
  7 Ti    0.00000   -0.01798    1.98235
  8 Ti   -0.00000    0.00003   -1.58032
  9 O    -0.96644   -0.01110    0.24857
 10 O     0.96644   -0.01110    0.24857
 11 O     0.00000   -0.02743   -0.82260
 12 O    -0.00000    0.00316    0.05325
 13 Ti   -0.00000    0.01216   -0.02367
 14 Ti    0.00000   -0.01037   -0.02689
 15 O    -0.03910   -0.01608   -0.01447
 16 O     0.03910   -0.01608   -0.01447
 17 O     0.00000   -0.05389    0.06007
 18 O    -0.00000    0.10808   -0.00564
 19 Ti    0.00000   -0.04287    0.02748
 20 Ti    0.00000   -0.07697   -0.00361
 21 O    -0.01236    0.04478    0.02134
 22 O     0.01236    0.04478    0.02134
 23 O     0.00000   -0.10249    0.02623
 24 O     0.00000   -0.00046    2.34359
 25 Ti    0.00000   -0.00156   -3.82168
 26 Ti    0.00000   -0.00004    2.91483
 27 O    -2.48781   -0.00010   -0.91381
 28 O     2.48781   -0.00010   -0.91381
 29 O     0.00000   -0.00323    1.59599
 30 O     0.00000   -0.00449   -1.46990
 31 Ti   -0.00000    0.00785    1.97710
 32 Ti   -0.00000    0.00045   -1.58108
 33 O    -0.96605   -0.00971    0.24813
 34 O     0.96605   -0.00971    0.24813
 35 O     0.00000   -0.03082   -0.83671
 36 O    -0.00000    0.01851    0.07729
 37 Ti   -0.00000    0.00206   -0.03884
 38 Ti   -0.00000    0.01915   -0.00177
 39 O    -0.04135   -0.00904    0.00891
 40 O     0.04135   -0.00904    0.00891
 41 O     0.00000   -0.00031   -0.05018
 42 O    -0.00000    0.11297   -0.09419
 43 Ti    0.00000   -0.00039   -0.02147
 44 Ti   -0.00000    0.00662   -0.13693
 45 O     0.00856   -0.05366    0.04623
 46 O    -0.00856   -0.05366    0.04623
 47 O     0.00000   -0.01934    0.03314
 48 O     0.00000   -0.00075    2.34309
 49 Ti   -0.00000    0.00245   -3.82134
 50 Ti    0.00000   -0.00007    2.91511
 51 O    -2.48777   -0.00025   -0.91375
 52 O     2.48777   -0.00025   -0.91375
 53 O     0.00000   -0.00347    1.58923
 54 O     0.00000   -0.00053   -1.47116
 55 Ti   -0.00000    0.00664    1.99076
 56 Ti    0.00000   -0.00899   -1.60481
 57 O    -0.96903   -0.01463    0.24664
 58 O     0.96903   -0.01463    0.24664
 59 O     0.00000   -0.02168   -0.83993
 60 O     0.00000   -0.00548    0.08663
 61 Ti    0.00000   -0.06962   -0.01729
 62 Ti    0.00000   -0.03036   -0.04710
 63 O    -0.01097    0.01248    0.02270
 64 O     0.01097    0.01248    0.02270
 65 O     0.00000   -0.08917    0.08240
 66 O    -0.00000    0.07053   -0.06283
 67 Ti    0.00000   -0.05727    0.01825
 68 Ti    0.00000   -0.01739   -0.05591
 69 O     0.07909    0.01139    0.04667
 70 O    -0.07909    0.01139    0.04667
 71 O     0.00000   -0.10288    0.01006
 72 O    -0.00000    1.07569   -0.26475
 73 N     0.00000   -0.79057   -0.03202
 74 O     0.00000   -0.51371    0.18883
 75 N    -0.00000    0.19491    0.04167

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.475089   16.687776    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.016054   17.877896    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.465097   18.142574    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304583   -0.014002   17.997617    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252766   -0.014002   17.997617    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.480816   19.295943    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.469965   20.013124    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.017713   21.540689    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.473772   21.120373    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507715   -0.026279   21.479371    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049635   -0.026279   21.479371    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.475421   22.624432    ( 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    4.457416   16.690266    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.970862   17.885180    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.445407   18.144948    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304874    2.968322   17.993737    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252475    2.968322   17.993737    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.456319   19.312077    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.449436   20.017629    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.962606   21.536096    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.455599   21.145437    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507242    2.955337   21.488467    ( 0.0000,  0.0000,  0.0000)
  46 O      2.050107    2.955337   21.488467    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.452363   22.618628    ( 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    7.438049   16.685406    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.952276   17.887340    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.430462   18.149491    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303803    5.948071   17.995569    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253546    5.948071   17.995569    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.448125   19.295361    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.437218   20.017108    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.946917   21.543818    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.437033   21.128225    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505211    5.942604   21.474271    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052138    5.942604   21.474271    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.440453   22.622291    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.016116   25.853681    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.114433   25.291536    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.367906   24.695064    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.310961   25.327923    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:43:41  -3.77   +inf  -622.184297    2      1      
iter:   2  07:46:17  -4.61  -4.14  -622.184290    2      1      
iter:   3  07:48:52  -4.85  -4.19  -622.184198    2      1      
iter:   4  07:51:27  -5.52  -4.40  -622.184207    2      1      
iter:   5  07:54:02  -5.60  -4.44  -622.184202    2      1      
iter:   6  07:56:37  -5.45  -4.59  -622.184202    2      1      
iter:   7  07:59:12  -6.08  -4.71  -622.184194    2      1      
iter:   8  08:01:46  -6.19  -4.81  -622.184189    2      1      
iter:   9  08:04:21  -6.47  -4.96  -622.184197    2      1      
iter:  10  08:06:57  -6.78  -4.99  -622.184196    1      1      
iter:  11  08:09:33  -6.98  -4.99  -622.184198    2      1      
iter:  12  08:12:09  -7.19  -5.16  -622.184197    1      1      
iter:  13  08:14:44  -7.46  -5.23  -622.184197    1      1      

Converged after 13 iterations.

Dipole moment: (-53.310694, -31.895617, 0.270975) |e|*Ang

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

Kinetic:       +662.848455
Potential:     -819.933022
External:        +0.000000
XC:            -497.340390
Entropy (-ST):   -0.006140
Local:          +32.243831
--------------------------
Free energy:   -622.187267
Extrapolated:  -622.184197

Fermi level: -6.02558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.78125    0.22211
  0   298     -6.68499    0.22192
  0   299     -5.49634    0.00111
  0   300     -5.29902    0.00016

  1   297     -6.75840    0.44415
  1   298     -6.71033    0.44397
  1   299     -5.27031    0.00023
  1   300     -5.26599    0.00022



Forces in eV/Ang:
  0 O    -0.00000    0.00003    2.34324
  1 Ti   -0.00000    0.00028   -3.81912
  2 Ti    0.00000   -0.00031    2.91513
  3 O    -2.48799    0.00020   -0.91358
  4 O     2.48799    0.00020   -0.91358
  5 O     0.00000   -0.00261    1.58951
  6 O     0.00000   -0.00084   -1.46890
  7 Ti    0.00000   -0.01838    1.98177
  8 Ti   -0.00000    0.00021   -1.58114
  9 O    -0.96589   -0.01052    0.24823
 10 O     0.96589   -0.01052    0.24823
 11 O     0.00000   -0.02663   -0.82261
 12 O    -0.00000    0.00171    0.05412
 13 Ti   -0.00000    0.01174   -0.02000
 14 Ti    0.00000   -0.01020   -0.02684
 15 O    -0.03767   -0.01643   -0.01605
 16 O     0.03767   -0.01643   -0.01605
 17 O     0.00000   -0.05406    0.05913
 18 O    -0.00000    0.11153   -0.00491
 19 Ti    0.00000   -0.04108    0.02777
 20 Ti    0.00000   -0.07887   -0.00445
 21 O    -0.01393    0.04734    0.02273
 22 O     0.01393    0.04734    0.02273
 23 O     0.00000   -0.10698    0.02411
 24 O     0.00000   -0.00047    2.34369
 25 Ti    0.00000   -0.00156   -3.82056
 26 Ti    0.00000   -0.00003    2.91562
 27 O    -2.48783   -0.00010   -0.91355
 28 O     2.48783   -0.00010   -0.91355
 29 O     0.00000   -0.00316    1.59540
 30 O     0.00000   -0.00454   -1.46995
 31 Ti   -0.00000    0.00842    1.97658
 32 Ti   -0.00000    0.00071   -1.58196
 33 O    -0.96567   -0.00947    0.24792
 34 O     0.96567   -0.00947    0.24792
 35 O     0.00000   -0.03023   -0.83787
 36 O    -0.00000    0.01779    0.07794
 37 Ti    0.00000   -0.00117   -0.03718
 38 Ti   -0.00000    0.02123   -0.00173
 39 O    -0.04076   -0.00943    0.00834
 40 O     0.04076   -0.00943    0.00834
 41 O    -0.00000    0.00027   -0.05106
 42 O    -0.00000    0.11402   -0.09434
 43 Ti   -0.00000    0.00272   -0.02032
 44 Ti   -0.00000    0.00608   -0.14035
 45 O     0.00497   -0.05252    0.04625
 46 O    -0.00497   -0.05252    0.04625
 47 O     0.00000   -0.02645    0.03350
 48 O     0.00000   -0.00073    2.34317
 49 Ti   -0.00000    0.00256   -3.82012
 50 Ti    0.00000   -0.00006    2.91590
 51 O    -2.48780   -0.00026   -0.91350
 52 O     2.48780   -0.00026   -0.91350
 53 O     0.00000   -0.00333    1.58821
 54 O     0.00000   -0.00042   -1.47119
 55 Ti   -0.00000    0.00660    1.99057
 56 Ti    0.00000   -0.00912   -1.60624
 57 O    -0.96862   -0.01451    0.24626
 58 O     0.96862   -0.01451    0.24626
 59 O     0.00000   -0.02053   -0.84049
 60 O     0.00000   -0.00716    0.09047
 61 Ti    0.00000   -0.07073   -0.01622
 62 Ti    0.00000   -0.03000   -0.04782
 63 O    -0.00993    0.01384    0.02300
 64 O     0.00993    0.01384    0.02300
 65 O     0.00000   -0.08944    0.08172
 66 O    -0.00000    0.07321   -0.06479
 67 Ti    0.00000   -0.05691    0.01760
 68 Ti    0.00000   -0.02085   -0.05627
 69 O     0.07727    0.01403    0.04873
 70 O    -0.07727    0.01403    0.04873
 71 O     0.00000   -0.10681    0.00708
 72 O    -0.00000    1.08461   -0.25620
 73 N     0.00000   -0.75256   -0.06052
 74 O     0.00000   -0.53598    0.19884
 75 N    -0.00000    0.17005    0.03411

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.475600   16.687569    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.015069   17.877375    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.465409   18.142258    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304539   -0.013236   17.997295    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252810   -0.013236   17.997295    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.481304   19.296053    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.469625   20.012858    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.016699   21.540362    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.475036   21.120550    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507745   -0.025489   21.479080    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049604   -0.025489   21.479080    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.476095   22.624351    ( 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    4.457904   16.689997    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.972089   17.885033    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.445553   18.144710    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304890    2.969117   17.993350    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252459    2.969117   17.993350    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.456901   19.311837    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.449021   20.017437    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.963654   21.536060    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.456679   21.145558    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507420    2.956222   21.489024    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049929    2.956222   21.489024    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.453618   22.618527    ( 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    7.438563   16.684912    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.953309   17.887123    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.430748   18.149352    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303780    5.948752   17.995078    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253569    5.948752   17.995078    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.448705   19.295269    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.437040   20.017106    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.948175   21.543658    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.438288   21.128109    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505216    5.943305   21.473999    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052133    5.943305   21.473999    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.441317   22.622350    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.015904   25.853865    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.114171   25.292674    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.368483   24.693307    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.311934   25.328421    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:31:10  -3.75   +inf  -622.183284    3      1      
iter:   2  08:33:46  -4.58  -3.97  -622.183121    2      1      
iter:   3  08:36:22  -4.61  -4.03  -622.182795    2      1      
iter:   4  08:38:57  -5.46  -4.31  -622.182809    2      1      
iter:   5  08:41:32  -5.33  -4.34  -622.182767    2      1      
iter:   6  08:44:06  -5.22  -4.51  -622.182757    2      1      
iter:   7  08:46:41  -5.69  -4.58  -622.182745    2      1      
iter:   8  08:49:16  -5.81  -4.70  -622.182744    2      1      
iter:   9  08:51:50  -6.03  -4.85  -622.182750    2      1      
iter:  10  08:54:25  -6.69  -4.90  -622.182746    2      1      
iter:  11  08:57:00  -6.97  -5.12  -622.182745    1      1      
iter:  12  08:59:35  -7.17  -5.13  -622.182742    1      1      
iter:  13  09:02:11  -7.21  -5.29  -622.182742    1      1      
iter:  14  09:04:46  -7.59  -5.43  -622.182742    1      1      

Converged after 14 iterations.

Dipole moment: (-53.310730, -32.245234, 0.272552) |e|*Ang

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

Kinetic:       +662.629098
Potential:     -819.761369
External:        +0.000000
XC:            -497.292024
Entropy (-ST):   -0.006154
Local:          +32.244629
--------------------------
Free energy:   -622.185820
Extrapolated:  -622.182742

Fermi level: -6.02443

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.77981    0.22211
  0   298     -6.68359    0.22192
  0   299     -5.49513    0.00111
  0   300     -5.29872    0.00016

  1   297     -6.75703    0.44415
  1   298     -6.70889    0.44397
  1   299     -5.26927    0.00023
  1   300     -5.26477    0.00022



Forces in eV/Ang:
  0 O    -0.00000    0.00007    2.34282
  1 Ti   -0.00000    0.00012   -3.82031
  2 Ti    0.00000   -0.00031    2.91367
  3 O    -2.48804    0.00021   -0.91392
  4 O     2.48804    0.00021   -0.91392
  5 O     0.00000   -0.00248    1.58956
  6 O     0.00000   -0.00077   -1.46805
  7 Ti    0.00000   -0.01887    1.98023
  8 Ti   -0.00000    0.00033   -1.58264
  9 O    -0.96524   -0.00986    0.24800
 10 O     0.96524   -0.00986    0.24800
 11 O     0.00000   -0.02567   -0.82201
 12 O     0.00000   -0.00067    0.05639
 13 Ti   -0.00000    0.01251   -0.01476
 14 Ti    0.00000   -0.01164   -0.02647
 15 O    -0.03557   -0.01789   -0.01712
 16 O     0.03557   -0.01789   -0.01712
 17 O     0.00000   -0.05516    0.05764
 18 O    -0.00000    0.11587   -0.00308
 19 Ti    0.00000   -0.03743    0.03129
 20 Ti    0.00000   -0.08099   -0.00628
 21 O    -0.01591    0.04884    0.02535
 22 O     0.01591    0.04884    0.02535
 23 O     0.00000   -0.11373    0.02188
 24 O     0.00000   -0.00048    2.34327
 25 Ti    0.00000   -0.00158   -3.82183
 26 Ti    0.00000   -0.00002    2.91420
 27 O    -2.48787   -0.00011   -0.91388
 28 O     2.48787   -0.00011   -0.91388
 29 O     0.00000   -0.00308    1.59536
 30 O     0.00000   -0.00460   -1.46915
 31 Ti   -0.00000    0.00895    1.97500
 32 Ti   -0.00000    0.00108   -1.58374
 33 O    -0.96517   -0.00918    0.24778
 34 O     0.96517   -0.00918    0.24778
 35 O     0.00000   -0.02967   -0.83822
 36 O    -0.00000    0.01667    0.08008
 37 Ti    0.00000   -0.00404   -0.03321
 38 Ti   -0.00000    0.02294   -0.00015
 39 O    -0.04007   -0.01093    0.00783
 40 O     0.04007   -0.01093    0.00783
 41 O     0.00000   -0.00047   -0.05138
 42 O    -0.00000    0.11509   -0.09399
 43 Ti   -0.00000    0.01027   -0.01644
 44 Ti   -0.00000    0.00706   -0.14345
 45 O    -0.00063   -0.05357    0.04722
 46 O     0.00063   -0.05357    0.04722
 47 O     0.00000   -0.03886    0.03310
 48 O     0.00000   -0.00070    2.34270
 49 Ti   -0.00000    0.00267   -3.82124
 50 Ti    0.00000   -0.00007    2.91446
 51 O    -2.48785   -0.00026   -0.91383
 52 O     2.48785   -0.00026   -0.91383
 53 O     0.00000   -0.00319    1.58774
 54 O     0.00000   -0.00031   -1.47037
 55 Ti   -0.00000    0.00656    1.98948
 56 Ti    0.00000   -0.00933   -1.60822
 57 O    -0.96810   -0.01435    0.24599
 58 O     0.96810   -0.01435    0.24599
 59 O     0.00000   -0.01941   -0.84029
 60 O     0.00000   -0.01010    0.09677
 61 Ti    0.00000   -0.07154   -0.01337
 62 Ti    0.00000   -0.03167   -0.04824
 63 O    -0.00833    0.01522    0.02343
 64 O     0.00833    0.01522    0.02343
 65 O     0.00000   -0.09027    0.07954
 66 O    -0.00000    0.07715   -0.06734
 67 Ti    0.00000   -0.05489    0.01972
 68 Ti    0.00000   -0.02593   -0.05674
 69 O     0.07506    0.01619    0.05166
 70 O    -0.07506    0.01619    0.05166
 71 O     0.00000   -0.11207    0.00332
 72 O    -0.00000    1.07708   -0.24264
 73 N     0.00000   -0.65231   -0.08647
 74 O     0.00000   -0.57589    0.21084
 75 N    -0.00000    0.12323    0.02839

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.476085   16.687338    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.014069   17.876883    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.465738   18.141971    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304515   -0.012542   17.997002    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252835   -0.012542   17.997002    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.481797   19.296072    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.469313   20.012617    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.015357   21.540026    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.476299   21.120620    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507768   -0.024666   21.478622    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049581   -0.024666   21.478622    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.476896   22.624273    ( 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    4.458369   16.689724    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.973295   17.884882    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.445736   18.144494    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304913    2.969849   17.992977    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252436    2.969849   17.992977    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.457445   19.311616    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448592   20.017276    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.964996   21.536015    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.457781   21.145647    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507554    2.957132   21.489488    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049795    2.957132   21.489488    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.454955   22.618426    ( 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    7.439054   16.684433    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.954368   17.886904    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.431056   18.149239    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303775    5.949372   17.994639    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253574    5.949372   17.994639    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.449254   19.295098    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.436864   20.017088    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.949728   21.543479    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.439544   21.127909    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505191    5.944122   21.473703    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052159    5.944122   21.473703    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.442319   22.622366    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.015864   25.854334    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.114157   25.293827    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.368991   24.691285    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.312671   25.328432    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:37:48  -3.75   +inf  -622.181283    3      1      
iter:   2  09:40:23  -4.60  -4.03  -622.181194    2      1      
iter:   3  09:43:00  -4.75  -4.09  -622.180971    2      1      
iter:   4  09:45:35  -5.51  -4.34  -622.180989    2      1      
iter:   5  09:48:10  -5.47  -4.38  -622.180971    2      1      
iter:   6  09:50:44  -5.31  -4.51  -622.180957    2      1      
iter:   7  09:53:19  -5.85  -4.62  -622.180945    2      1      
iter:   8  09:55:54  -5.95  -4.71  -622.180943    2      1      
iter:   9  09:58:28  -6.28  -4.83  -622.180951    2      1      
iter:  10  10:01:03  -6.81  -4.95  -622.180948    2      1      
iter:  11  10:03:38  -6.74  -5.09  -622.180947    2      1      
iter:  12  10:06:14  -7.24  -5.07  -622.180945    2      1      
iter:  13  10:08:49  -7.43  -5.25  -622.180946    1      1      

Converged after 13 iterations.

Dipole moment: (-53.310759, -32.604734, 0.274157) |e|*Ang

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

Kinetic:       +662.460547
Potential:     -819.628931
External:        +0.000000
XC:            -497.254186
Entropy (-ST):   -0.006156
Local:          +32.244703
--------------------------
Free energy:   -622.184024
Extrapolated:  -622.180946

Fermi level: -6.02309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.77835    0.22211
  0   298     -6.68215    0.22192
  0   299     -5.49366    0.00111
  0   300     -5.29787    0.00016

  1   297     -6.75558    0.44415
  1   298     -6.70743    0.44397
  1   299     -5.26787    0.00023
  1   300     -5.26330    0.00022



Forces in eV/Ang:
  0 O    -0.00000    0.00011    2.34267
  1 Ti    0.00000   -0.00003   -3.81990
  2 Ti    0.00000   -0.00032    2.91362
  3 O    -2.48818    0.00022   -0.91387
  4 O     2.48818    0.00022   -0.91387
  5 O     0.00000   -0.00235    1.58914
  6 O     0.00000   -0.00071   -1.46774
  7 Ti    0.00000   -0.01930    1.97935
  8 Ti   -0.00000    0.00045   -1.58386
  9 O    -0.96464   -0.00928    0.24770
 10 O     0.96464   -0.00928    0.24770
 11 O     0.00000   -0.02480   -0.82191
 12 O     0.00000   -0.00246    0.05824
 13 Ti   -0.00000    0.01263   -0.01038
 14 Ti    0.00000   -0.01206   -0.02651
 15 O    -0.03403   -0.01854   -0.01851
 16 O     0.03403   -0.01854   -0.01851
 17 O     0.00000   -0.05532    0.05704
 18 O    -0.00000    0.11934   -0.00235
 19 Ti    0.00000   -0.03436    0.03375
 20 Ti    0.00000   -0.08297   -0.00765
 21 O    -0.01790    0.05226    0.02757
 22 O     0.01790    0.05226    0.02757
 23 O     0.00000   -0.11938    0.01919
 24 O     0.00000   -0.00049    2.34313
 25 Ti    0.00000   -0.00158   -3.82150
 26 Ti    0.00000   -0.00000    2.91415
 27 O    -2.48799   -0.00011   -0.91383
 28 O     2.48799   -0.00011   -0.91383
 29 O     0.00000   -0.00300    1.59489
 30 O     0.00000   -0.00465   -1.46887
 31 Ti   -0.00000    0.00938    1.97404
 32 Ti   -0.00000    0.00135   -1.58509
 33 O    -0.96469   -0.00892    0.24757
 34 O     0.96469   -0.00892    0.24757
 35 O     0.00000   -0.02911   -0.83903
 36 O    -0.00000    0.01616    0.08172
 37 Ti    0.00000   -0.00708   -0.03027
 38 Ti   -0.00000    0.02497    0.00066
 39 O    -0.03956   -0.01195    0.00720
 40 O     0.03956   -0.01195    0.00720
 41 O     0.00000   -0.00055   -0.05206
 42 O    -0.00000    0.11521   -0.09478
 43 Ti   -0.00000    0.01628   -0.01325
 44 Ti   -0.00000    0.00801   -0.14637
 45 O    -0.00526   -0.05299    0.04717
 46 O     0.00526   -0.05299    0.04717
 47 O     0.00000   -0.04927    0.03253
 48 O     0.00000   -0.00068    2.34253
 49 Ti   -0.00000    0.00276   -3.82082
 50 Ti    0.00000   -0.00007    2.91443
 51 O    -2.48799   -0.00026   -0.91379
 52 O     2.48799   -0.00026   -0.91379
 53 O     0.00000   -0.00306    1.58688
 54 O     0.00000   -0.00021   -1.47008
 55 Ti   -0.00000    0.00668    1.98892
 56 Ti    0.00000   -0.00942   -1.61003
 57 O    -0.96759   -0.01420    0.24564
 58 O     0.96759   -0.01420    0.24564
 59 O     0.00000   -0.01832   -0.84061
 60 O     0.00000   -0.01284    0.10213
 61 Ti    0.00000   -0.07294   -0.01142
 62 Ti    0.00000   -0.03211   -0.04928
 63 O    -0.00709    0.01715    0.02359
 64 O     0.00709    0.01715    0.02359
 65 O     0.00000   -0.08968    0.07771
 66 O    -0.00000    0.08069   -0.07012
 67 Ti    0.00000   -0.05369    0.02124
 68 Ti    0.00000   -0.02984   -0.05695
 69 O     0.07331    0.01948    0.05442
 70 O    -0.07331    0.01948    0.05442
 71 O     0.00000   -0.11568   -0.00123
 72 O    -0.00000    1.07664   -0.23285
 73 N     0.00000   -0.59032   -0.11082
 74 O     0.00000   -0.61195    0.22625
 75 N    -0.00000    0.10049    0.01101

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.476544   16.687088    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.013049   17.876426    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.466101   18.141719    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304504   -0.011918   17.996728    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252845   -0.011918   17.996728    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.482303   19.295993    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.469044   20.012397    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.013619   21.539681    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.477556   21.120581    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507784   -0.023757   21.477977    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049565   -0.023757   21.477977    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.477821   22.624191    ( 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    4.458807   16.689461    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.974465   17.884716    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.445973   18.144302    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304941    2.970521   17.992610    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252408    2.970521   17.992610    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.457955   19.311399    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.448159   20.017122    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.966689   21.535962    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.458924   21.145686    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507640    2.958090   21.489852    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049710    2.958090   21.489852    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.456382   22.618330    ( 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    7.439517   16.683992    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.955443   17.886674    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.431392   18.149140    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303799    5.949943   17.994253    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253550    5.949943   17.994253    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.449773   19.294851    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.436706   20.017032    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.951636   21.543280    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.440818   21.127609    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505148    5.945114   21.473391    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052201    5.945114   21.473391    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.443473   22.622310    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.016011   25.855222    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.114285   25.294989    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.369431   24.688909    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.313192   25.327695    ( 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  10:52:05  -3.69   +inf  -622.179123    3      1      
iter:   2  10:54:41  -4.54  -4.08  -622.179096    2      1      
iter:   3  10:57:16  -4.78  -4.13  -622.178952    2      1      
iter:   4  10:59:51  -5.50  -4.36  -622.178967    2      1      
iter:   5  11:02:25  -5.54  -4.41  -622.178962    2      1      
iter:   6  11:05:01  -5.42  -4.52  -622.178952    2      1      
iter:   7  11:07:35  -6.08  -4.65  -622.178942    2      1      
iter:   8  11:10:09  -6.16  -4.76  -622.178939    2      1      
iter:   9  11:12:44  -6.56  -4.84  -622.178945    1      1      
iter:  10  11:15:20  -6.87  -4.98  -622.178945    1      1      
iter:  11  11:17:55  -6.69  -5.01  -622.178947    2      1      
iter:  12  11:20:31  -7.10  -5.07  -622.178945    2      1      
iter:  13  11:23:06  -7.14  -5.13  -622.178946    1      1      
iter:  14  11:25:35  -7.35  -5.05  -622.178944    1      1      
iter:  15  11:28:01  -7.52  -5.27  -622.178943    1      1      

Converged after 15 iterations.

Dipole moment: (-53.310794, -32.986423, 0.275404) |e|*Ang

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

Kinetic:       +662.332709
Potential:     -819.526539
External:        +0.000000
XC:            -497.227285
Entropy (-ST):   -0.006155
Local:          +32.245249
--------------------------
Free energy:   -622.182021
Extrapolated:  -622.178943

Fermi level: -6.02196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.77713    0.22211
  0   298     -6.68093    0.22192
  0   299     -5.49248    0.00111
  0   300     -5.29691    0.00016

  1   297     -6.75435    0.44415
  1   298     -6.70623    0.44397
  1   299     -5.26667    0.00023
  1   300     -5.26212    0.00022



Forces in eV/Ang:
  0 O    -0.00000    0.00015    2.34261
  1 Ti    0.00000   -0.00015   -3.81920
  2 Ti    0.00000   -0.00033    2.91420
  3 O    -2.48826    0.00023   -0.91392
  4 O     2.48826    0.00023   -0.91392
  5 O     0.00000   -0.00223    1.58834
  6 O     0.00000   -0.00066   -1.46788
  7 Ti    0.00000   -0.01970    1.97895
  8 Ti   -0.00000    0.00057   -1.58453
  9 O    -0.96406   -0.00876    0.24747
 10 O     0.96406   -0.00876    0.24747
 11 O     0.00000   -0.02403   -0.82149
 12 O     0.00000   -0.00441    0.06027
 13 Ti   -0.00000    0.01244   -0.00708
 14 Ti    0.00000   -0.01297   -0.02775
 15 O    -0.03299   -0.01926   -0.01957
 16 O     0.03299   -0.01926   -0.01957
 17 O     0.00000   -0.05566    0.05794
 18 O    -0.00000    0.12161   -0.00116
 19 Ti    0.00000   -0.03144    0.03459
 20 Ti    0.00000   -0.08465   -0.01004
 21 O    -0.01939    0.05578    0.03038
 22 O     0.01939    0.05578    0.03038
 23 O     0.00000   -0.12429    0.01557
 24 O     0.00000   -0.00049    2.34306
 25 Ti    0.00000   -0.00160   -3.82087
 26 Ti   -0.00000    0.00001    2.91474
 27 O    -2.48807   -0.00011   -0.91388
 28 O     2.48807   -0.00011   -0.91388
 29 O     0.00000   -0.00292    1.59407
 30 O     0.00000   -0.00469   -1.46904
 31 Ti   -0.00000    0.00979    1.97358
 32 Ti   -0.00000    0.00157   -1.58569
 33 O    -0.96419   -0.00866    0.24740
 34 O     0.96419   -0.00866    0.24740
 35 O     0.00000   -0.02857   -0.83941
 36 O    -0.00000    0.01541    0.08349
 37 Ti    0.00000   -0.00908   -0.02824
 38 Ti   -0.00000    0.02608    0.00028
 39 O    -0.03954   -0.01351    0.00686
 40 O     0.03954   -0.01351    0.00686
 41 O     0.00000   -0.00081   -0.05182
 42 O    -0.00000    0.11429   -0.09471
 43 Ti   -0.00000    0.02315   -0.01118
 44 Ti   -0.00000    0.00916   -0.14951
 45 O    -0.00879   -0.05208    0.04666
 46 O     0.00879   -0.05208    0.04666
 47 O     0.00000   -0.05856    0.03012
 48 O     0.00000   -0.00067    2.34245
 49 Ti   -0.00000    0.00284   -3.82011
 50 Ti    0.00000   -0.00006    2.91502
 51 O    -2.48807   -0.00027   -0.91384
 52 O     2.48807   -0.00027   -0.91384
 53 O     0.00000   -0.00293    1.58574
 54 O     0.00000   -0.00012   -1.47024
 55 Ti   -0.00000    0.00679    1.98882
 56 Ti    0.00000   -0.00951   -1.61111
 57 O    -0.96710   -0.01402    0.24536
 58 O     0.96710   -0.01402    0.24536
 59 O     0.00000   -0.01740   -0.84066
 60 O     0.00000   -0.01578    0.10735
 61 Ti    0.00000   -0.07462   -0.00992
 62 Ti    0.00000   -0.03296   -0.05123
 63 O    -0.00671    0.01840    0.02376
 64 O     0.00671    0.01840    0.02376
 65 O     0.00000   -0.08888    0.07730
 66 O    -0.00000    0.08303   -0.07150
 67 Ti    0.00000   -0.05194    0.02212
 68 Ti    0.00000   -0.03343   -0.05748
 69 O     0.07220    0.02247    0.05747
 70 O    -0.07220    0.02247    0.05747
 71 O     0.00000   -0.11782   -0.00719
 72 O    -0.00000    1.07794   -0.22709
 73 N     0.00000   -0.54034   -0.12800
 74 O     0.00000   -0.64355    0.24008
 75 N    -0.00000    0.09398    0.00125

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
                 NO               
            O   ON                
          O         Ti            
           Ti   O     O           
        O   O     Ti              
         Ti   O     O             
       Ti O Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
            O    Ti   O           
        TiO       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.278675    1.477004   16.686877    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.278675   -0.012071   17.875964    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.000000    1.466449   18.141408    ( 0.0000,  0.0000,  0.0000)
  15 O      1.304484   -0.011239   17.996413    ( 0.0000,  0.0000,  0.0000)
  16 O      5.252865   -0.011239   17.996413    ( 0.0000,  0.0000,  0.0000)
  17 O      3.278675    1.482802   19.296004    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.468774   20.012160    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.000000   -0.012081   21.539311    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.278675    1.478798   21.120590    ( 0.0000,  0.0000,  0.0000)
  21 O      4.507790   -0.022802   21.477502    ( 0.0000,  0.0000,  0.0000)
  22 O      2.049559   -0.022802   21.477502    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.478585   22.624043    ( 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    4.459273   16.689211    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.278675    2.975618   17.884556    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.000000    4.446202   18.144059    ( 0.0000,  0.0000,  0.0000)
  39 O      1.304961    2.971230   17.992228    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252389    2.971230   17.992228    ( 0.0000,  0.0000,  0.0000)
  41 O      3.278675    4.458489   19.311173    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.447703   20.016940    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.000000    2.968237   21.535907    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.278675    4.460073   21.145711    ( 0.0000,  0.0000,  0.0000)
  45 O      4.507733    2.959076   21.490267    ( 0.0000,  0.0000,  0.0000)
  46 O      2.049617    2.959076   21.490267    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.457666   22.618199    ( 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    7.439961   16.683586    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.278675    5.956458   17.886449    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.000000    7.431722   18.148975    ( 0.0000,  0.0000,  0.0000)
  63 O      1.303802    5.950585   17.993822    ( 0.0000,  0.0000,  0.0000)
  64 O      5.253547    5.950585   17.993822    ( 0.0000,  0.0000,  0.0000)
  65 O      3.278675    7.450329   19.294675    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.436560   20.016969    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.000000    5.953357   21.543069    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.278675    7.442079   21.127355    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505127    5.946081   21.473136    ( 0.0000,  0.0000,  0.0000)
  70 O      2.052223    5.946081   21.473136    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.444500   22.622183    ( 0.0000,  0.0000,  0.0000)
  72 O      3.278675    1.016164   25.855976    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278675    2.114256   25.295926    ( 0.0000,  0.0000,  0.0000)
  74 O      3.278675    4.369698   24.686746    ( 0.0000,  0.0000,  0.0000)
  75 N      3.278675    3.314034   25.327081    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:50:14  -3.74   +inf  -622.177449    3      1      
iter:   2  11:52:51  -4.61  -4.14  -622.177440    2      1      
iter:   3  11:55:27  -4.89  -4.18  -622.177331    2      1      
iter:   4  11:58:02  -5.57  -4.38  -622.177339    2      1      
iter:   5  12:00:37  -5.56  -4.42  -622.177328    2      1      
iter:   6  12:03:11  -5.50  -4.58  -622.177324    2      1      
iter:   7  12:05:47  -6.19  -4.67  -622.177315    2      1      
iter:   8  12:08:22  -6.30  -4.77  -622.177311    2      1      
iter:   9  12:10:56  -6.45  -4.93  -622.177318    2      1      
iter:  10  12:13:31  -7.10  -4.99  -622.177315    2      1      
iter:  11  12:16:07  -7.40  -5.09  -622.177315    1      1      

Converged after 11 iterations.

Dipole moment: (-53.310846, -33.371931, 0.275925) |e|*Ang

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

Kinetic:       +662.208533
Potential:     -819.427688
External:        +0.000000
XC:            -497.200626
Entropy (-ST):   -0.006160
Local:          +32.245547
--------------------------
Free energy:   -622.180395
Extrapolated:  -622.177315

Fermi level: -6.02168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.77677    0.22211
  0   298     -6.68060    0.22192
  0   299     -5.49222    0.00111
  0   300     -5.29690    0.00016

  1   297     -6.75403    0.44415
  1   298     -6.70588    0.44397
  1   299     -5.26649    0.00023
  1   300     -5.26186    0.00022


