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

User:   hao@node253.cluster
Date:   Tue Mar  1 15:41:56 2022
Arch:   x86_64
Pid:    155130
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): 1

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 107.08 MiB
  Calculator: 678.10 MiB
    Density: 17.62 MiB
      Arrays: 3.77 MiB
      Localized functions: 12.40 MiB
      Mixer: 1.45 MiB
    Hamiltonian: 3.38 MiB
      Arrays: 2.47 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.91 MiB
    Wavefunctions: 657.11 MiB
      Arrays psit_nG: 526.42 MiB
      Eigensolver: 126.85 MiB
      Projections: 1.92 MiB
      Projectors: 1.91 MiB

Total number of cores used: 16
Domain decomposition: 1 x 2 x 8

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822444    2.144868   25.872829    ( 0.0000,  0.0000,  0.0000)
  73 N      2.933727    3.287889   25.785819    ( 0.0000,  0.0000,  0.0000)
  74 O      3.348759    5.140193   23.967677    ( 0.0000,  0.0000,  0.0000)
  75 N      3.126067    3.922325   23.981286    ( 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  15:46:22  +0.73   +inf  -739.715723    2      1      
iter:   2  15:49:43  -0.13  -0.89  -699.687295    6      1      
iter:   3  15:53:06  +0.85  -0.94  -635.406098    37     1      
iter:   4  15:56:28  +0.26  -1.17  -621.547789    34     1      
iter:   5  15:59:51  -0.21  -1.32  -620.881666    30     1      
iter:   6  16:03:15  -0.06  -1.32  -648.126463    34     1      
iter:   7  16:06:29  -0.42  -1.17  -635.370536    4      1      
iter:   8  16:09:51  -0.24  -1.36  -624.675654    35     1      
iter:   9  16:13:19  -0.68  -1.50  -623.859033    4      1      
iter:  10  16:16:49  -0.86  -1.54  -620.950825    34     1      
iter:  11  16:20:17  -1.09  -1.69  -621.039279    4      1      
iter:  12  16:23:42  -1.00  -1.74  -620.545408    5      1      
iter:  13  16:27:04  -1.42  -1.90  -620.390489    4      1      
iter:  14  16:30:26  -1.61  -1.95  -620.449779    4      1      
iter:  15  16:33:49  -1.75  -1.98  -620.391599    3      1      
iter:  16  16:37:12  -2.06  -2.05  -620.379164    4      1      
iter:  17  16:40:34  -2.17  -2.11  -620.416593    3      1      
iter:  18  16:43:54  -2.46  -2.23  -620.492402    4      1      
iter:  19  16:47:16  -2.76  -2.50  -620.442534    3      1      
iter:  20  16:50:38  -2.76  -2.68  -620.428385    4      1      
iter:  21  16:54:00  -3.11  -2.86  -620.435265    3      1      
iter:  22  16:57:23  -3.28  -2.90  -620.429433    2      1      
iter:  23  17:00:45  -3.56  -2.94  -620.436707    3      1      
iter:  24  17:04:06  -3.87  -2.95  -620.433084    3      1      
iter:  25  17:07:22  -4.05  -2.97  -620.426769    3      1      
iter:  26  17:10:36  -4.03  -3.17  -620.428079    3      1      
iter:  27  17:14:03  -4.27  -3.47  -620.429275    3      1      
iter:  28  17:17:30  -4.60  -3.64  -620.429342    2      1      
iter:  29  17:20:57  -4.79  -3.74  -620.428265    2      1      
iter:  30  17:24:24  -5.07  -3.90  -620.429876    2      1      
iter:  31  17:27:44  -5.21  -3.92  -620.428582    2      1      
iter:  32  17:31:06  -5.31  -3.94  -620.429615    3      1      
iter:  33  17:34:28  -5.41  -4.01  -620.429582    2      1      
iter:  34  17:37:50  -5.60  -4.08  -620.429633    2      1      
iter:  35  17:41:11  -5.73  -4.14  -620.429309    2      1      
iter:  36  17:44:32  -6.00  -4.34  -620.429198    2      1      
iter:  37  17:47:46  -6.05  -4.39  -620.429692    2      1      
iter:  38  17:51:07  -6.29  -4.45  -620.429437    2      1      
iter:  39  17:54:35  -6.41  -4.54  -620.429416    2      1      
iter:  40  17:58:03  -6.44  -4.64  -620.429143    2      1      
iter:  41  18:01:30  -6.71  -4.77  -620.429196    2      1      
iter:  42  18:04:58  -6.85  -4.85  -620.429189    2      1      
iter:  43  18:08:20  -7.01  -4.92  -620.429254    2      1      
iter:  44  18:11:42  -7.15  -5.05  -620.429207    2      1      
iter:  45  18:15:05  -7.33  -5.11  -620.429262    2      1      
iter:  46  18:18:27  -7.46  -5.35  -620.429280    2      1      

Converged after 46 iterations.

Dipole moment: (-36.890183, -37.034686, 0.864307) |e|*Ang

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

Kinetic:       +663.543576
Potential:     -823.263762
External:        +0.000000
XC:            -492.660545
Entropy (-ST):   -0.376010
Local:          +32.139457
--------------------------
Free energy:   -620.617285
Extrapolated:  -620.429280

Fermi level: -5.94133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.13160    0.19338
  0   298     -5.97868    0.13163
  0   299     -5.88251    0.07935
  0   300     -4.95806    0.00001

  1   297     -6.19059    0.41050
  1   298     -6.04926    0.33172
  1   299     -5.88101    0.15716
  1   300     -4.95388    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96356
  1 Ti   -0.00004   -0.00035   -3.02896
  2 Ti    0.00011   -0.00107    3.28907
  3 O    -2.35878   -0.00052   -1.02867
  4 O     2.35845   -0.00054   -1.02863
  5 O    -0.00086   -0.00890    0.70287
  6 O    -0.00035   -0.00028   -1.93954
  7 Ti    0.00228    0.01590    2.34680
  8 Ti    0.00030    0.09676   -0.39739
  9 O    -0.67451    0.00233   -0.07258
 10 O     0.66603    0.00585   -0.08322
 11 O    -0.01563    0.01119   -1.20451
 12 O    -0.00797   -0.05567    0.25672
 13 Ti   -0.00233    0.01201   -0.49022
 14 Ti   -0.00506   -0.02897   -0.53823
 15 O     0.00637    0.01558    0.08920
 16 O    -0.00969   -0.00727    0.10597
 17 O     0.00140    0.05138    0.96680
 18 O     0.00291    0.14516    0.76347
 19 Ti   -0.01105   -0.13600   -0.62659
 20 Ti   -0.09567   -1.02369   -1.76769
 21 O    -0.32910    0.17294    0.32301
 22 O     0.31718    0.17451    0.33551
 23 O    -0.01427    0.31715    0.17515
 24 O     0.00002    0.00060    1.96108
 25 Ti    0.00001    0.00115   -3.01566
 26 Ti    0.00014   -0.00005    3.28626
 27 O    -2.35823    0.00063   -1.02814
 28 O     2.35789    0.00067   -1.02811
 29 O    -0.00132    0.00123    0.68739
 30 O    -0.00020    0.00575   -1.93648
 31 Ti    0.00246    0.01302    2.37948
 32 Ti   -0.00091   -0.04971   -0.42814
 33 O    -0.71318   -0.00433   -0.05274
 34 O     0.70656   -0.00605   -0.06113
 35 O    -0.01727    0.01318   -1.20075
 36 O    -0.00403    0.02456    0.32698
 37 Ti    0.00255    0.02358   -0.53458
 38 Ti   -0.00204    0.00910   -0.54228
 39 O    -0.02844    0.00900    0.09163
 40 O     0.03767   -0.00361    0.09632
 41 O    -0.00568    0.01390    0.60209
 42 O    -0.00479    0.00465    0.77894
 43 Ti    0.10369   -0.50647   -0.92872
 44 Ti   -0.02382    0.03466   -1.32786
 45 O    -0.67915    1.13345    0.66845
 46 O     0.57017    0.91530    0.47685
 47 O     0.01600   -0.06665    0.66161
 48 O     0.00002    0.00002    1.96395
 49 Ti   -0.00007   -0.00130   -3.01839
 50 Ti    0.00012    0.00181    3.28704
 51 O    -2.35853   -0.00021   -1.02814
 52 O     2.35817   -0.00018   -1.02806
 53 O    -0.00151    0.01203    0.69936
 54 O    -0.00032   -0.00130   -1.93519
 55 Ti    0.00393   -0.02289    2.36718
 56 Ti   -0.00090   -0.04504   -0.49284
 57 O    -0.71739    0.01509   -0.03283
 58 O     0.70907    0.01346   -0.04531
 59 O    -0.01265    0.04138   -1.21809
 60 O     0.00520    0.01811    0.25547
 61 Ti   -0.00420   -0.03970   -0.46346
 62 Ti    0.00033    0.02894   -0.48344
 63 O     0.01549   -0.01578    0.07803
 64 O    -0.02405   -0.00905    0.07944
 65 O     0.01293   -0.02497    0.85307
 66 O     0.00413   -0.05320    0.74804
 67 Ti   -0.10231    0.52336   -0.90929
 68 Ti    0.09892    0.82428   -1.03453
 69 O    -0.61770   -1.06728    0.42754
 70 O     0.71528   -1.27389    0.59298
 71 O     0.03528   -0.21846    0.09360
 72 O     0.02741    0.38972   -0.10875
 73 N     0.01620   -0.26132    0.08589
 74 O    -0.01711    0.03751    0.11079
 75 N     0.04565   -0.02992   -0.04007

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822804    2.149666   25.872003    ( 0.0000,  0.0000,  0.0000)
  73 N      2.933926    3.284100   25.785818    ( 0.0000,  0.0000,  0.0000)
  74 O      3.348765    5.141221   23.967132    ( 0.0000,  0.0000,  0.0000)
  75 N      3.126527    3.921159   23.980853    ( 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  18:50:25  -3.09   +inf  -620.605459    3      1      
iter:   2  18:53:56  -3.11  -2.81  -620.459002    4      1      
iter:   3  18:57:24  -3.74  -2.61  -620.456758    3      1      
iter:   4  19:00:51  -4.05  -3.38  -620.411243    3      1      
iter:   5  19:04:17  -4.29  -3.23  -620.432485    3      1      
iter:   6  19:07:37  -4.07  -3.83  -620.422689    3      1      
iter:   7  19:11:00  -4.21  -3.69  -620.438233    2      1      
iter:   8  19:14:24  -4.03  -3.73  -620.429072    3      1      
iter:   9  19:17:48  -4.60  -4.03  -620.430757    3      1      
iter:  10  19:21:09  -4.92  -4.20  -620.429579    2      1      
iter:  11  19:24:30  -5.22  -4.43  -620.429134    2      1      
iter:  12  19:27:54  -5.47  -4.53  -620.428599    2      1      
iter:  13  19:31:18  -5.67  -4.54  -620.429321    2      1      
iter:  14  19:34:41  -6.02  -4.75  -620.429332    2      1      
iter:  15  19:38:05  -6.17  -4.77  -620.429092    2      1      
iter:  16  19:41:19  -6.56  -5.10  -620.429098    2      1      
iter:  17  19:44:34  -6.68  -5.20  -620.429252    2      1      
iter:  18  19:47:49  -6.91  -5.16  -620.429135    2      1      
iter:  19  19:51:05  -7.04  -5.38  -620.429131    2      1      
iter:  20  19:54:34  -7.35  -5.44  -620.429126    1      1      
iter:  21  19:58:04  -7.49  -5.55  -620.429151    2      1      

Converged after 21 iterations.

Dipole moment: (-36.893206, -37.049804, 0.894832) |e|*Ang

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

Kinetic:       +664.430792
Potential:     -823.967953
External:        +0.000000
XC:            -492.845978
Entropy (-ST):   -0.375469
Local:          +32.141723
--------------------------
Free energy:   -620.616886
Extrapolated:  -620.429151

Fermi level: -5.91290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.10343    0.19344
  0   298     -5.95052    0.13177
  0   299     -5.85373    0.07917
  0   300     -4.92549    0.00001

  1   297     -6.16241    0.41058
  1   298     -6.02109    0.33194
  1   299     -5.85221    0.15679
  1   300     -4.92131    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96349
  1 Ti   -0.00004   -0.00035   -3.02887
  2 Ti    0.00011   -0.00107    3.29053
  3 O    -2.35922   -0.00052   -1.02879
  4 O     2.35889   -0.00054   -1.02874
  5 O    -0.00085   -0.00891    0.70270
  6 O    -0.00035   -0.00028   -1.93985
  7 Ti    0.00228    0.01593    2.34700
  8 Ti    0.00030    0.09677   -0.39765
  9 O    -0.67463    0.00234   -0.07267
 10 O     0.66615    0.00586   -0.08331
 11 O    -0.01563    0.01120   -1.20456
 12 O    -0.00798   -0.05585    0.25718
 13 Ti   -0.00233    0.01183   -0.49089
 14 Ti   -0.00505   -0.02889   -0.54017
 15 O     0.00614    0.01566    0.08953
 16 O    -0.00945   -0.00720    0.10630
 17 O     0.00134    0.05092    0.96768
 18 O     0.00293    0.14488    0.76586
 19 Ti   -0.01116   -0.13863   -0.63207
 20 Ti   -0.09505   -1.01996   -1.77193
 21 O    -0.32799    0.17376    0.32506
 22 O     0.31603    0.17538    0.33768
 23 O    -0.01389    0.31585    0.18195
 24 O     0.00002    0.00060    1.96102
 25 Ti    0.00001    0.00116   -3.01558
 26 Ti    0.00014   -0.00006    3.28771
 27 O    -2.35867    0.00063   -1.02825
 28 O     2.35833    0.00068   -1.02823
 29 O    -0.00132    0.00123    0.68721
 30 O    -0.00020    0.00575   -1.93680
 31 Ti    0.00246    0.01298    2.37968
 32 Ti   -0.00091   -0.04973   -0.42831
 33 O    -0.71333   -0.00436   -0.05284
 34 O     0.70672   -0.00607   -0.06123
 35 O    -0.01727    0.01318   -1.20087
 36 O    -0.00403    0.02456    0.32714
 37 Ti    0.00257    0.02428   -0.53499
 38 Ti   -0.00204    0.00922   -0.54375
 39 O    -0.02876    0.00879    0.09185
 40 O     0.03800   -0.00381    0.09653
 41 O    -0.00567    0.01373    0.60074
 42 O    -0.00478    0.00435    0.78086
 43 Ti    0.10318   -0.50278   -0.93395
 44 Ti   -0.02365    0.03633   -1.30717
 45 O    -0.67609    1.12801    0.66679
 46 O     0.56740    0.91047    0.47624
 47 O     0.01620   -0.06834    0.66347
 48 O     0.00002    0.00002    1.96389
 49 Ti   -0.00007   -0.00132   -3.01832
 50 Ti    0.00012    0.00181    3.28850
 51 O    -2.35896   -0.00021   -1.02826
 52 O     2.35861   -0.00018   -1.02818
 53 O    -0.00151    0.01204    0.69918
 54 O    -0.00032   -0.00129   -1.93549
 55 Ti    0.00393   -0.02288    2.36737
 56 Ti   -0.00090   -0.04503   -0.49308
 57 O    -0.71754    0.01511   -0.03292
 58 O     0.70921    0.01347   -0.04541
 59 O    -0.01265    0.04139   -1.21817
 60 O     0.00520    0.01829    0.25587
 61 Ti   -0.00420   -0.04006   -0.46365
 62 Ti    0.00035    0.02883   -0.48508
 63 O     0.01515   -0.01568    0.07826
 64 O    -0.02371   -0.00895    0.07967
 65 O     0.01295   -0.02448    0.85339
 66 O     0.00411   -0.05235    0.75023
 67 Ti   -0.10208    0.52232   -0.91302
 68 Ti    0.09878    0.81883   -1.03613
 69 O    -0.61475   -1.06289    0.42507
 70 O     0.71214   -1.26911    0.59049
 71 O     0.03525   -0.21564    0.09653
 72 O    -0.05080   -0.41873   -0.04019
 73 N     0.08475    0.47546    0.06098
 74 O    -0.03171   -0.04613    0.10747
 75 N     0.05785    0.05616   -0.08216

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822532    2.147748   25.871600    ( 0.0000,  0.0000,  0.0000)
  73 N      2.934521    3.286560   25.786201    ( 0.0000,  0.0000,  0.0000)
  74 O      3.348560    5.141108   23.967711    ( 0.0000,  0.0000,  0.0000)
  75 N      3.126989    3.921309   23.980236    ( 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  21:30:02  -3.79   +inf  -620.417669    4      1      
iter:   2  21:33:26  -3.24  -2.82  -620.673408    2      1      
iter:   3  21:36:49  -4.07  -2.74  -620.469077    3      1      
iter:   4  21:41:04  -3.68  -3.22  -620.403458    3      1      
iter:   5  21:44:26  -4.58  -3.04  -620.420793    3      1      
iter:   6  21:48:31  -4.80  -3.66  -620.442594    3      1      
iter:   7  21:51:52  -4.48  -3.64  -620.410310    2      1      
iter:   8  21:55:07  -4.76  -3.28  -620.434005    2      1      
iter:   9  21:58:24  -5.38  -4.09  -620.431733    2      1      
iter:  10  22:01:40  -5.64  -4.33  -620.429952    2      1      
iter:  11  22:04:56  -6.06  -4.69  -620.430366    2      1      
iter:  12  22:08:21  -6.49  -4.87  -620.430452    2      1      
iter:  13  22:11:48  -6.74  -4.88  -620.430276    2      1      
iter:  14  22:15:13  -6.81  -5.13  -620.430290    2      1      
iter:  15  22:18:38  -7.18  -5.23  -620.430259    2      1      
iter:  16  22:22:01  -7.37  -5.26  -620.430330    2      1      
iter:  17  22:25:24  -7.65  -5.43  -620.430288    2      1      

Converged after 17 iterations.

Dipole moment: (-36.891770, -37.042712, 0.879601) |e|*Ang

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

Kinetic:       +663.913169
Potential:     -823.561697
External:        +0.000000
XC:            -492.734395
Entropy (-ST):   -0.375829
Local:          +32.140548
--------------------------
Free energy:   -620.618203
Extrapolated:  -620.430288

Fermi level: -5.92709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.11745    0.19340
  0   298     -5.96448    0.13165
  0   299     -5.86816    0.07928
  0   300     -4.94459    0.00001

  1   297     -6.17645    0.41053
  1   298     -6.03507    0.33176
  1   299     -5.86664    0.15702
  1   300     -4.94046    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96347
  1 Ti   -0.00004   -0.00035   -3.02894
  2 Ti    0.00011   -0.00107    3.28988
  3 O    -2.35921   -0.00053   -1.02895
  4 O     2.35888   -0.00054   -1.02891
  5 O    -0.00085   -0.00890    0.70270
  6 O    -0.00035   -0.00027   -1.93976
  7 Ti    0.00228    0.01592    2.34685
  8 Ti    0.00030    0.09677   -0.39726
  9 O    -0.67464    0.00233   -0.07261
 10 O     0.66616    0.00585   -0.08325
 11 O    -0.01562    0.01125   -1.20443
 12 O    -0.00797   -0.05570    0.25700
 13 Ti   -0.00233    0.01176   -0.49019
 14 Ti   -0.00506   -0.02873   -0.53919
 15 O     0.00618    0.01568    0.08921
 16 O    -0.00949   -0.00718    0.10597
 17 O     0.00134    0.05126    0.96733
 18 O     0.00295    0.14522    0.76461
 19 Ti   -0.01109   -0.13761   -0.62848
 20 Ti   -0.09484   -1.02234   -1.77005
 21 O    -0.32875    0.17360    0.32414
 22 O     0.31676    0.17517    0.33667
 23 O    -0.01404    0.31639    0.17777
 24 O     0.00002    0.00060    1.96099
 25 Ti    0.00001    0.00116   -3.01564
 26 Ti    0.00014   -0.00006    3.28707
 27 O    -2.35866    0.00063   -1.02841
 28 O     2.35831    0.00068   -1.02839
 29 O    -0.00132    0.00123    0.68721
 30 O    -0.00020    0.00575   -1.93670
 31 Ti    0.00246    0.01299    2.37956
 32 Ti   -0.00091   -0.04971   -0.42792
 33 O    -0.71332   -0.00432   -0.05274
 34 O     0.70671   -0.00604   -0.06113
 35 O    -0.01726    0.01318   -1.20072
 36 O    -0.00403    0.02454    0.32697
 37 Ti    0.00258    0.02404   -0.53434
 38 Ti   -0.00203    0.00920   -0.54256
 39 O    -0.02875    0.00894    0.09168
 40 O     0.03799   -0.00367    0.09634
 41 O    -0.00570    0.01366    0.60124
 42 O    -0.00477    0.00433    0.77960
 43 Ti    0.10280   -0.50373   -0.93092
 44 Ti   -0.02263    0.03840   -1.31641
 45 O    -0.67760    1.13089    0.66697
 46 O     0.56924    0.91422    0.47666
 47 O     0.01611   -0.06758    0.66184
 48 O     0.00002    0.00002    1.96386
 49 Ti   -0.00007   -0.00131   -3.01838
 50 Ti    0.00013    0.00181    3.28785
 51 O    -2.35895   -0.00022   -1.02842
 52 O     2.35860   -0.00019   -1.02834
 53 O    -0.00152    0.01203    0.69919
 54 O    -0.00032   -0.00131   -1.93540
 55 Ti    0.00392   -0.02289    2.36726
 56 Ti   -0.00090   -0.04504   -0.49268
 57 O    -0.71754    0.01508   -0.03282
 58 O     0.70921    0.01344   -0.04530
 59 O    -0.01265    0.04135   -1.21803
 60 O     0.00521    0.01816    0.25569
 61 Ti   -0.00421   -0.03979   -0.46293
 62 Ti    0.00035    0.02862   -0.48405
 63 O     0.01516   -0.01580    0.07804
 64 O    -0.02372   -0.00907    0.07945
 65 O     0.01295   -0.02468    0.85285
 66 O     0.00409   -0.05276    0.74884
 67 Ti   -0.10188    0.52222   -0.91013
 68 Ti    0.09854    0.82100   -1.03439
 69 O    -0.61618   -1.06558    0.42630
 70 O     0.71331   -1.27138    0.59155
 71 O     0.03527   -0.21674    0.09475
 72 O    -0.00878    0.00085   -0.05848
 73 N     0.05288    0.08257    0.05071
 74 O    -0.02987   -0.03999    0.10016
 75 N     0.05238    0.06330   -0.03628

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822409    2.147804   25.871591    ( 0.0000,  0.0000,  0.0000)
  73 N      2.935438    3.287306   25.785873    ( 0.0000,  0.0000,  0.0000)
  74 O      3.348303    5.140811   23.967730    ( 0.0000,  0.0000,  0.0000)
  75 N      3.127576    3.921044   23.979992    ( 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  23:19:02  -5.06   +inf  -620.422643    3      1      
iter:   2  23:22:25  -4.96  -3.72  -620.449516    3      1      
iter:   3  23:25:44  -5.40  -3.50  -620.430773    2      1      
iter:   4  23:29:05  -5.72  -4.44  -620.430199    3      1      
iter:   5  23:32:26  -6.13  -4.85  -620.430469    2      1      
iter:   6  23:35:46  -6.15  -4.94  -620.430077    2      1      
iter:   7  23:39:05  -6.34  -5.01  -620.430293    2      1      
iter:   8  23:42:26  -6.74  -5.14  -620.430335    2      1      
iter:   9  23:45:47  -7.10  -5.51  -620.430396    2      1      
iter:  10  23:49:05  -7.26  -5.51  -620.430389    1      1      
iter:  11  23:52:19  -7.40  -5.55  -620.430388    2      1      

Converged after 11 iterations.

Dipole moment: (-36.891414, -37.041196, 0.876503) |e|*Ang

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

Kinetic:       +663.848635
Potential:     -823.510263
External:        +0.000000
XC:            -492.719853
Entropy (-ST):   -0.375853
Local:          +32.139019
--------------------------
Free energy:   -620.618315
Extrapolated:  -620.430388

Fermi level: -5.92997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.12034    0.19340
  0   298     -5.96734    0.13163
  0   299     -5.87104    0.07929
  0   300     -4.94747    0.00001

  1   297     -6.17933    0.41053
  1   298     -6.03794    0.33174
  1   299     -5.86952    0.15703
  1   300     -4.94334    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96361
  1 Ti   -0.00004   -0.00035   -3.02896
  2 Ti    0.00011   -0.00107    3.28976
  3 O    -2.35904   -0.00053   -1.02881
  4 O     2.35871   -0.00054   -1.02877
  5 O    -0.00085   -0.00891    0.70268
  6 O    -0.00035   -0.00027   -1.93977
  7 Ti    0.00228    0.01591    2.34699
  8 Ti    0.00030    0.09679   -0.39717
  9 O    -0.67457    0.00233   -0.07271
 10 O     0.66610    0.00585   -0.08336
 11 O    -0.01563    0.01122   -1.20466
 12 O    -0.00797   -0.05566    0.25685
 13 Ti   -0.00233    0.01179   -0.48998
 14 Ti   -0.00508   -0.02885   -0.53856
 15 O     0.00629    0.01567    0.08929
 16 O    -0.00961   -0.00718    0.10606
 17 O     0.00134    0.05123    0.96702
 18 O     0.00298    0.14512    0.76406
 19 Ti   -0.01108   -0.13742   -0.62824
 20 Ti   -0.09448   -1.02235   -1.76931
 21 O    -0.32883    0.17354    0.32371
 22 O     0.31685    0.17511    0.33623
 23 O    -0.01397    0.31661    0.17742
 24 O     0.00002    0.00060    1.96114
 25 Ti    0.00001    0.00116   -3.01565
 26 Ti    0.00014   -0.00005    3.28696
 27 O    -2.35849    0.00063   -1.02828
 28 O     2.35815    0.00068   -1.02825
 29 O    -0.00132    0.00123    0.68720
 30 O    -0.00020    0.00576   -1.93673
 31 Ti    0.00246    0.01304    2.37971
 32 Ti   -0.00091   -0.04972   -0.42783
 33 O    -0.71327   -0.00434   -0.05286
 34 O     0.70665   -0.00606   -0.06125
 35 O    -0.01727    0.01318   -1.20093
 36 O    -0.00403    0.02453    0.32686
 37 Ti    0.00259    0.02384   -0.53433
 38 Ti   -0.00204    0.00919   -0.54218
 39 O    -0.02858    0.00891    0.09169
 40 O     0.03781   -0.00370    0.09636
 41 O    -0.00568    0.01370    0.60102
 42 O    -0.00477    0.00437    0.77912
 43 Ti    0.10247   -0.50436   -0.93025
 44 Ti   -0.02237    0.03847   -1.32146
 45 O    -0.67749    1.13028    0.66625
 46 O     0.56944    0.91442    0.47688
 47 O     0.01622   -0.06760    0.66157
 48 O     0.00002    0.00002    1.96401
 49 Ti   -0.00007   -0.00131   -3.01840
 50 Ti    0.00012    0.00180    3.28774
 51 O    -2.35878   -0.00021   -1.02828
 52 O     2.35843   -0.00018   -1.02820
 53 O    -0.00151    0.01204    0.69917
 54 O    -0.00032   -0.00131   -1.93542
 55 Ti    0.00393   -0.02292    2.36740
 56 Ti   -0.00090   -0.04506   -0.49261
 57 O    -0.71747    0.01510   -0.03294
 58 O     0.70915    0.01346   -0.04542
 59 O    -0.01265    0.04137   -1.21826
 60 O     0.00520    0.01814    0.25552
 61 Ti   -0.00422   -0.03963   -0.46292
 62 Ti    0.00035    0.02875   -0.48345
 63 O     0.01533   -0.01578    0.07806
 64 O    -0.02389   -0.00905    0.07947
 65 O     0.01296   -0.02468    0.85256
 66 O     0.00408   -0.05279    0.74835
 67 Ti   -0.10156    0.52269   -0.91007
 68 Ti    0.09827    0.82101   -1.03431
 69 O    -0.61666   -1.06593    0.42643
 70 O     0.71343   -1.27096    0.59122
 71 O     0.03512   -0.21696    0.09427
 72 O    -0.00014    0.06845   -0.06052
 73 N     0.04653    0.01618    0.05546
 74 O    -0.02653   -0.03073    0.09601
 75 N     0.04429    0.05381   -0.02900

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822430    2.148663   25.871606    ( 0.0000,  0.0000,  0.0000)
  73 N      2.935964    3.286974   25.785660    ( 0.0000,  0.0000,  0.0000)
  74 O      3.348162    5.140646   23.967708    ( 0.0000,  0.0000,  0.0000)
  75 N      3.127874    3.920826   23.979968    ( 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  01:24:05  -4.92   +inf  -620.449222    3      1      
iter:   2  01:27:25  -4.56  -3.48  -620.409149    3      1      
iter:   3  01:30:45  -5.15  -3.23  -620.431722    3      1      
iter:   4  01:34:06  -5.75  -4.31  -620.429380    3      1      
iter:   5  01:37:25  -5.84  -4.42  -620.430265    2      1      
iter:   6  01:40:44  -5.89  -4.75  -620.431111    2      1      
iter:   7  01:44:05  -6.19  -4.76  -620.430780    1      1      
iter:   8  01:47:26  -6.47  -4.90  -620.430526    2      1      
iter:   9  01:50:46  -6.70  -5.11  -620.430378    2      1      
iter:  10  01:54:05  -7.00  -5.31  -620.430410    2      1      
iter:  11  01:57:26  -7.21  -5.39  -620.430392    2      1      
iter:  12  02:00:47  -7.37  -5.44  -620.430442    2      1      
iter:  13  02:04:09  -7.66  -5.65  -620.430428    2      1      

Converged after 13 iterations.

Dipole moment: (-36.891781, -37.042856, 0.880588) |e|*Ang

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

Kinetic:       +663.980258
Potential:     -823.614096
External:        +0.000000
XC:            -492.751714
Entropy (-ST):   -0.375806
Local:          +32.143026
--------------------------
Free energy:   -620.618331
Extrapolated:  -620.430428

Fermi level: -5.92622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.11657    0.19340
  0   298     -5.96368    0.13168
  0   299     -5.86724    0.07926
  0   300     -4.94281    0.00001

  1   297     -6.17555    0.41052
  1   298     -6.03426    0.33181
  1   299     -5.86572    0.15698
  1   300     -4.93866    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96309
  1 Ti   -0.00004   -0.00035   -3.02931
  2 Ti    0.00011   -0.00107    3.28973
  3 O    -2.35909   -0.00053   -1.02897
  4 O     2.35876   -0.00054   -1.02892
  5 O    -0.00085   -0.00890    0.70260
  6 O    -0.00035   -0.00028   -1.93973
  7 Ti    0.00228    0.01591    2.34706
  8 Ti    0.00030    0.09678   -0.39759
  9 O    -0.67461    0.00233   -0.07255
 10 O     0.66613    0.00586   -0.08319
 11 O    -0.01562    0.01121   -1.20457
 12 O    -0.00797   -0.05575    0.25707
 13 Ti   -0.00233    0.01180   -0.49059
 14 Ti   -0.00507   -0.02880   -0.53961
 15 O     0.00625    0.01565    0.08944
 16 O    -0.00956   -0.00720    0.10621
 17 O     0.00132    0.05123    0.96768
 18 O     0.00300    0.14517    0.76494
 19 Ti   -0.01108   -0.13763   -0.62927
 20 Ti   -0.09428   -1.02206   -1.77016
 21 O    -0.32880    0.17359    0.32445
 22 O     0.31682    0.17514    0.33699
 23 O    -0.01395    0.31658    0.17848
 24 O     0.00002    0.00060    1.96061
 25 Ti    0.00001    0.00117   -3.01600
 26 Ti    0.00014   -0.00006    3.28692
 27 O    -2.35854    0.00063   -1.02843
 28 O     2.35820    0.00068   -1.02841
 29 O    -0.00132    0.00123    0.68711
 30 O    -0.00019    0.00575   -1.93667
 31 Ti    0.00246    0.01302    2.37978
 32 Ti   -0.00091   -0.04972   -0.42825
 33 O    -0.71330   -0.00434   -0.05269
 34 O     0.70669   -0.00606   -0.06108
 35 O    -0.01726    0.01317   -1.20085
 36 O    -0.00403    0.02455    0.32705
 37 Ti    0.00260    0.02410   -0.53469
 38 Ti   -0.00204    0.00923   -0.54315
 39 O    -0.02867    0.00887    0.09186
 40 O     0.03791   -0.00374    0.09652
 41 O    -0.00569    0.01371    0.60149
 42 O    -0.00477    0.00442    0.78006
 43 Ti    0.10224   -0.50383   -0.93139
 44 Ti   -0.02212    0.03843   -1.31929
 45 O    -0.67750    1.13021    0.66674
 46 O     0.56965    0.91469    0.47766
 47 O     0.01620   -0.06774    0.66232
 48 O     0.00002    0.00003    1.96348
 49 Ti   -0.00007   -0.00131   -3.01874
 50 Ti    0.00012    0.00181    3.28770
 51 O    -2.35883   -0.00022   -1.02844
 52 O     2.35848   -0.00018   -1.02836
 53 O    -0.00152    0.01203    0.69908
 54 O    -0.00032   -0.00130   -1.93537
 55 Ti    0.00393   -0.02291    2.36748
 56 Ti   -0.00090   -0.04506   -0.49301
 57 O    -0.71751    0.01510   -0.03277
 58 O     0.70919    0.01346   -0.04525
 59 O    -0.01265    0.04137   -1.21817
 60 O     0.00520    0.01822    0.25576
 61 Ti   -0.00422   -0.03988   -0.46331
 62 Ti    0.00036    0.02868   -0.48450
 63 O     0.01524   -0.01574    0.07825
 64 O    -0.02380   -0.00901    0.07966
 65 O     0.01296   -0.02473    0.85338
 66 O     0.00408   -0.05278    0.74924
 67 Ti   -0.10142    0.52231   -0.91089
 68 Ti    0.09813    0.82076   -1.03477
 69 O    -0.61704   -1.06648    0.42706
 70 O     0.71356   -1.27112    0.59171
 71 O     0.03513   -0.21683    0.09500
 72 O    -0.00973   -0.03758   -0.05420
 73 N     0.05885    0.11616    0.04978
 74 O    -0.02562   -0.02398    0.09755
 75 N     0.04333    0.05271   -0.03127

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822317    2.148561   25.871729    ( 0.0000,  0.0000,  0.0000)
  73 N      2.937185    3.288002   25.785217    ( 0.0000,  0.0000,  0.0000)
  74 O      3.347901    5.140422   23.967735    ( 0.0000,  0.0000,  0.0000)
  75 N      3.128419    3.920390   23.979880    ( 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  02:48:12  -4.79   +inf  -620.416427    3      1      
iter:   2  02:51:33  -4.42  -3.41  -620.474418    3      1      
iter:   3  02:54:54  -5.04  -3.21  -620.432440    2      1      
iter:   4  02:58:23  -5.25  -4.16  -620.428956    3      1      
iter:   5  03:01:42  -5.89  -4.41  -620.432067    2      1      
iter:   6  03:04:58  -6.05  -4.40  -620.430735    2      1      
iter:   7  03:08:14  -6.12  -4.76  -620.430416    1      1      
iter:   8  03:11:33  -6.01  -4.98  -620.430375    2      1      
iter:   9  03:14:55  -6.46  -4.96  -620.430436    2      1      
iter:  10  03:18:15  -6.81  -5.14  -620.430507    2      1      
iter:  11  03:21:35  -7.05  -5.31  -620.430423    2      1      
iter:  12  03:24:54  -7.32  -5.36  -620.430491    2      1      
iter:  13  03:28:16  -7.49  -5.43  -620.430475    1      1      

Converged after 13 iterations.

Dipole moment: (-36.891215, -37.040532, 0.874772) |e|*Ang

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

Kinetic:       +663.836614
Potential:     -823.498312
External:        +0.000000
XC:            -492.718835
Entropy (-ST):   -0.375938
Local:          +32.138027
--------------------------
Free energy:   -620.618444
Extrapolated:  -620.430475

Fermi level: -5.93161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.12193    0.19339
  0   298     -5.96894    0.13161
  0   299     -5.87273    0.07931
  0   300     -4.94733    0.00001

  1   297     -6.18092    0.41051
  1   298     -6.03954    0.33171
  1   299     -5.87121    0.15708
  1   300     -4.94318    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96353
  1 Ti   -0.00004   -0.00035   -3.02902
  2 Ti    0.00011   -0.00106    3.28965
  3 O    -2.35902   -0.00053   -1.02885
  4 O     2.35869   -0.00054   -1.02881
  5 O    -0.00085   -0.00891    0.70269
  6 O    -0.00035   -0.00028   -1.93986
  7 Ti    0.00228    0.01590    2.34701
  8 Ti    0.00030    0.09682   -0.39699
  9 O    -0.67457    0.00233   -0.07272
 10 O     0.66610    0.00585   -0.08337
 11 O    -0.01563    0.01121   -1.20457
 12 O    -0.00797   -0.05565    0.25683
 13 Ti   -0.00234    0.01183   -0.48989
 14 Ti   -0.00508   -0.02872   -0.53826
 15 O     0.00623    0.01566    0.08927
 16 O    -0.00955   -0.00718    0.10605
 17 O     0.00131    0.05128    0.96695
 18 O     0.00302    0.14513    0.76394
 19 Ti   -0.01105   -0.13723   -0.62761
 20 Ti   -0.09397   -1.02229   -1.76903
 21 O    -0.32884    0.17350    0.32362
 22 O     0.31685    0.17505    0.33612
 23 O    -0.01392    0.31660    0.17708
 24 O     0.00002    0.00060    1.96105
 25 Ti    0.00001    0.00116   -3.01572
 26 Ti    0.00014   -0.00005    3.28685
 27 O    -2.35847    0.00063   -1.02831
 28 O     2.35813    0.00068   -1.02829
 29 O    -0.00132    0.00123    0.68720
 30 O    -0.00020    0.00575   -1.93681
 31 Ti    0.00246    0.01307    2.37978
 32 Ti   -0.00091   -0.04971   -0.42762
 33 O    -0.71327   -0.00434   -0.05285
 34 O     0.70666   -0.00605   -0.06124
 35 O    -0.01727    0.01318   -1.20083
 36 O    -0.00403    0.02454    0.32688
 37 Ti    0.00260    0.02394   -0.53409
 38 Ti   -0.00204    0.00916   -0.54184
 39 O    -0.02860    0.00891    0.09171
 40 O     0.03784   -0.00370    0.09637
 41 O    -0.00568    0.01372    0.60102
 42 O    -0.00477    0.00439    0.77892
 43 Ti    0.10190   -0.50425   -0.92971
 44 Ti   -0.02187    0.03825   -1.32125
 45 O    -0.67710    1.12969    0.66539
 46 O     0.56956    0.91499    0.47700
 47 O     0.01627   -0.06747    0.66136
 48 O     0.00002    0.00003    1.96393
 49 Ti   -0.00007   -0.00130   -3.01846
 50 Ti    0.00012    0.00180    3.28762
 51 O    -2.35877   -0.00021   -1.02832
 52 O     2.35842   -0.00018   -1.02824
 53 O    -0.00151    0.01204    0.69918
 54 O    -0.00032   -0.00130   -1.93550
 55 Ti    0.00392   -0.02294    2.36748
 56 Ti   -0.00090   -0.04509   -0.49241
 57 O    -0.71748    0.01509   -0.03293
 58 O     0.70915    0.01346   -0.04541
 59 O    -0.01266    0.04137   -1.21817
 60 O     0.00520    0.01813    0.25551
 61 Ti   -0.00423   -0.03976   -0.46278
 62 Ti    0.00036    0.02864   -0.48323
 63 O     0.01530   -0.01577    0.07806
 64 O    -0.02386   -0.00904    0.07948
 65 O     0.01298   -0.02474    0.85255
 66 O     0.00405   -0.05283    0.74821
 67 Ti   -0.10106    0.52239   -0.90945
 68 Ti    0.09783    0.82129   -1.03416
 69 O    -0.61711   -1.06665    0.42677
 70 O     0.71326   -1.27052    0.59099
 71 O     0.03503   -0.21704    0.09409
 72 O     0.00307    0.07400   -0.06177
 73 N     0.04522    0.00293    0.05681
 74 O    -0.02532   -0.02895    0.09374
 75 N     0.03911    0.05701   -0.02703

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822247    2.148776   25.871740    ( 0.0000,  0.0000,  0.0000)
  73 N      2.938398    3.288748   25.784907    ( 0.0000,  0.0000,  0.0000)
  74 O      3.347615    5.140138   23.967871    ( 0.0000,  0.0000,  0.0000)
  75 N      3.128974    3.920062   23.979752    ( 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  04:38:14  -5.04   +inf  -620.423545    3      1      
iter:   2  04:41:35  -5.04  -3.78  -620.447162    3      1      
iter:   3  04:44:49  -5.58  -3.55  -620.430938    2      1      
iter:   4  04:48:03  -5.87  -4.49  -620.430435    2      1      
iter:   5  04:51:23  -6.18  -4.87  -620.430595    2      1      
iter:   6  04:54:43  -6.20  -4.98  -620.430310    2      1      
iter:   7  04:58:05  -6.39  -5.09  -620.430457    2      1      
iter:   8  05:01:25  -6.83  -5.18  -620.430511    2      1      
iter:   9  05:04:44  -7.18  -5.50  -620.430566    2      1      
iter:  10  05:08:05  -7.37  -5.47  -620.430541    2      1      
iter:  11  05:11:26  -7.51  -5.55  -620.430545    1      1      

Converged after 11 iterations.

Dipole moment: (-36.890903, -37.039186, 0.871874) |e|*Ang

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

Kinetic:       +663.769462
Potential:     -823.445409
External:        +0.000000
XC:            -492.705792
Entropy (-ST):   -0.375938
Local:          +32.139162
--------------------------
Free energy:   -620.618514
Extrapolated:  -620.430545

Fermi level: -5.93428

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.12461    0.19339
  0   298     -5.97159    0.13160
  0   299     -5.87539    0.07931
  0   300     -4.94974    0.00001

  1   297     -6.18360    0.41052
  1   298     -6.04220    0.33170
  1   299     -5.87387    0.15707
  1   300     -4.94558    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96367
  1 Ti   -0.00004   -0.00035   -3.02902
  2 Ti    0.00011   -0.00107    3.28958
  3 O    -2.35899   -0.00052   -1.02878
  4 O     2.35867   -0.00054   -1.02874
  5 O    -0.00085   -0.00891    0.70269
  6 O    -0.00035   -0.00028   -1.93974
  7 Ti    0.00228    0.01591    2.34701
  8 Ti    0.00030    0.09679   -0.39710
  9 O    -0.67457    0.00233   -0.07270
 10 O     0.66609    0.00585   -0.08334
 11 O    -0.01563    0.01121   -1.20466
 12 O    -0.00797   -0.05565    0.25674
 13 Ti   -0.00234    0.01184   -0.48980
 14 Ti   -0.00509   -0.02883   -0.53813
 15 O     0.00631    0.01565    0.08923
 16 O    -0.00962   -0.00719    0.10601
 17 O     0.00131    0.05127    0.96679
 18 O     0.00305    0.14515    0.76362
 19 Ti   -0.01103   -0.13709   -0.62735
 20 Ti   -0.09360   -1.02273   -1.76860
 21 O    -0.32902    0.17345    0.32343
 22 O     0.31703    0.17499    0.33592
 23 O    -0.01390    0.31678    0.17639
 24 O     0.00002    0.00060    1.96120
 25 Ti    0.00001    0.00116   -3.01572
 26 Ti    0.00014   -0.00005    3.28678
 27 O    -2.35844    0.00063   -1.02824
 28 O     2.35810    0.00068   -1.02822
 29 O    -0.00132    0.00123    0.68720
 30 O    -0.00020    0.00575   -1.93668
 31 Ti    0.00246    0.01304    2.37973
 32 Ti   -0.00091   -0.04971   -0.42776
 33 O    -0.71326   -0.00433   -0.05284
 34 O     0.70664   -0.00605   -0.06123
 35 O    -0.01727    0.01318   -1.20093
 36 O    -0.00403    0.02454    0.32676
 37 Ti    0.00262    0.02375   -0.53416
 38 Ti   -0.00205    0.00917   -0.54177
 39 O    -0.02855    0.00892    0.09163
 40 O     0.03779   -0.00369    0.09629
 41 O    -0.00568    0.01375    0.60110
 42 O    -0.00476    0.00444    0.77866
 43 Ti    0.10150   -0.50468   -0.92933
 44 Ti   -0.02151    0.03854   -1.32324
 45 O    -0.67724    1.12982    0.66502
 46 O     0.57003    0.91593    0.47740
 47 O     0.01633   -0.06743    0.66110
 48 O     0.00002    0.00002    1.96407
 49 Ti   -0.00007   -0.00130   -3.01846
 50 Ti    0.00012    0.00180    3.28755
 51 O    -2.35874   -0.00021   -1.02825
 52 O     2.35839   -0.00018   -1.02817
 53 O    -0.00152    0.01204    0.69918
 54 O    -0.00032   -0.00130   -1.93538
 55 Ti    0.00393   -0.02292    2.36742
 56 Ti   -0.00090   -0.04506   -0.49253
 57 O    -0.71746    0.01509   -0.03292
 58 O     0.70914    0.01346   -0.04541
 59 O    -0.01266    0.04137   -1.21826
 60 O     0.00521    0.01812    0.25543
 61 Ti   -0.00424   -0.03959   -0.46282
 62 Ti    0.00036    0.02874   -0.48307
 63 O     0.01537   -0.01577    0.07799
 64 O    -0.02393   -0.00904    0.07942
 65 O     0.01298   -0.02477    0.85249
 66 O     0.00404   -0.05291    0.74795
 67 Ti   -0.10070    0.52268   -0.90923
 68 Ti    0.09751    0.82177   -1.03391
 69 O    -0.61776   -1.06760    0.42733
 70 O     0.71351   -1.27073    0.59103
 71 O     0.03496   -0.21731    0.09365
 72 O     0.01071    0.13187   -0.06445
 73 N     0.03423   -0.05764    0.05689
 74 O    -0.02300   -0.02341    0.09108
 75 N     0.03354    0.05493   -0.01689

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822328    2.150946   25.871556    ( 0.0000,  0.0000,  0.0000)
  73 N      2.940591    3.288536   25.784477    ( 0.0000,  0.0000,  0.0000)
  74 O      3.347043    5.139560   23.968291    ( 0.0000,  0.0000,  0.0000)
  75 N      3.130002    3.919560   23.979666    ( 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  06:48:42  -4.18   +inf  -620.477645    3      1      
iter:   2  06:52:03  -3.93  -3.17  -620.405634    3      1      
iter:   3  06:55:24  -4.53  -2.90  -620.436510    3      1      
iter:   4  06:58:44  -5.19  -3.91  -620.428847    3      1      
iter:   5  07:02:02  -5.25  -4.10  -620.430205    2      1      
iter:   6  07:05:16  -5.20  -4.40  -620.433097    2      1      
iter:   7  07:08:33  -5.62  -4.26  -620.432622    2      1      
iter:   8  07:11:55  -5.92  -4.37  -620.430958    2      1      
iter:   9  07:15:16  -6.09  -4.77  -620.431049    2      1      
iter:  10  07:18:36  -6.35  -4.82  -620.430755    2      1      
iter:  11  07:21:56  -6.67  -5.04  -620.430749    2      1      
iter:  12  07:25:15  -6.97  -5.07  -620.430771    1      1      
iter:  13  07:28:36  -7.04  -5.16  -620.430912    2      1      
iter:  14  07:31:56  -7.29  -5.36  -620.430811    2      1      
iter:  15  07:35:15  -7.47  -5.40  -620.430860    1      1      

Converged after 15 iterations.

Dipole moment: (-36.891488, -37.042181, 0.879893) |e|*Ang

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

Kinetic:       +664.057915
Potential:     -823.670504
External:        +0.000000
XC:            -492.773669
Entropy (-ST):   -0.375690
Local:          +32.143243
--------------------------
Free energy:   -620.618705
Extrapolated:  -620.430860

Fermi level: -5.92688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.11724    0.19340
  0   298     -5.96449    0.13176
  0   299     -5.86777    0.07920
  0   300     -4.94092    0.00001

  1   297     -6.17622    0.41052
  1   298     -6.03504    0.33191
  1   299     -5.86626    0.15685
  1   300     -4.93671    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96311
  1 Ti   -0.00004   -0.00035   -3.02935
  2 Ti    0.00011   -0.00107    3.28964
  3 O    -2.35903   -0.00053   -1.02898
  4 O     2.35870   -0.00054   -1.02894
  5 O    -0.00085   -0.00890    0.70255
  6 O    -0.00035   -0.00027   -1.93968
  7 Ti    0.00228    0.01591    2.34687
  8 Ti    0.00030    0.09679   -0.39794
  9 O    -0.67469    0.00233   -0.07258
 10 O     0.66621    0.00586   -0.08322
 11 O    -0.01563    0.01122   -1.20451
 12 O    -0.00797   -0.05580    0.25741
 13 Ti   -0.00233    0.01184   -0.49111
 14 Ti   -0.00509   -0.02882   -0.54018
 15 O     0.00628    0.01565    0.08967
 16 O    -0.00959   -0.00718    0.10645
 17 O     0.00127    0.05119    0.96834
 18 O     0.00310    0.14523    0.76553
 19 Ti   -0.01103   -0.13751   -0.62936
 20 Ti   -0.09291   -1.02297   -1.77048
 21 O    -0.32903    0.17358    0.32465
 22 O     0.31701    0.17509    0.33716
 23 O    -0.01379    0.31686    0.17871
 24 O     0.00002    0.00060    1.96064
 25 Ti    0.00001    0.00117   -3.01605
 26 Ti    0.00014   -0.00005    3.28684
 27 O    -2.35848    0.00063   -1.02844
 28 O     2.35814    0.00068   -1.02842
 29 O    -0.00132    0.00123    0.68708
 30 O    -0.00019    0.00575   -1.93663
 31 Ti    0.00246    0.01305    2.37959
 32 Ti   -0.00091   -0.04972   -0.42862
 33 O    -0.71338   -0.00433   -0.05271
 34 O     0.70677   -0.00605   -0.06110
 35 O    -0.01726    0.01317   -1.20077
 36 O    -0.00403    0.02455    0.32740
 37 Ti    0.00265    0.02412   -0.53524
 38 Ti   -0.00204    0.00924   -0.54381
 39 O    -0.02865    0.00884    0.09207
 40 O     0.03790   -0.00377    0.09671
 41 O    -0.00569    0.01373    0.60195
 42 O    -0.00475    0.00449    0.78061
 43 Ti    0.10079   -0.50434   -0.93163
 44 Ti   -0.02091    0.03839   -1.32239
 45 O    -0.67687    1.12938    0.66544
 46 O     0.57027    0.91680    0.47914
 47 O     0.01639   -0.06778    0.66294
 48 O     0.00002    0.00002    1.96351
 49 Ti   -0.00007   -0.00132   -3.01879
 50 Ti    0.00012    0.00180    3.28761
 51 O    -2.35878   -0.00022   -1.02845
 52 O     2.35843   -0.00019   -1.02837
 53 O    -0.00152    0.01203    0.69904
 54 O    -0.00032   -0.00131   -1.93532
 55 Ti    0.00393   -0.02293    2.36729
 56 Ti   -0.00090   -0.04506   -0.49336
 57 O    -0.71759    0.01509   -0.03280
 58 O     0.70926    0.01346   -0.04528
 59 O    -0.01265    0.04137   -1.21810
 60 O     0.00520    0.01824    0.25610
 61 Ti   -0.00424   -0.03993   -0.46392
 62 Ti    0.00038    0.02872   -0.48508
 63 O     0.01526   -0.01572    0.07845
 64 O    -0.02382   -0.00900    0.07987
 65 O     0.01300   -0.02473    0.85415
 66 O     0.00400   -0.05285    0.74983
 67 Ti   -0.10016    0.52267   -0.91113
 68 Ti    0.09702    0.82199   -1.03522
 69 O    -0.61846   -1.06895    0.42902
 70 O     0.71347   -1.27077    0.59196
 71 O     0.03490   -0.21712    0.09522
 72 O    -0.01019   -0.09253   -0.04427
 73 N     0.04645    0.13978    0.04867
 74 O    -0.01601    0.00581    0.08915
 75 N     0.02340    0.03566   -0.01620

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822432    2.157756   25.871115    ( 0.0000,  0.0000,  0.0000)
  73 N      2.950425    3.289952   25.782356    ( 0.0000,  0.0000,  0.0000)
  74 O      3.344637    5.137426   23.969986    ( 0.0000,  0.0000,  0.0000)
  75 N      3.134360    3.916976   23.979394    ( 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  07:57:16  -3.17   +inf  -620.550594    3      1      
iter:   2  08:00:42  -3.27  -2.89  -620.436290    4      1      
iter:   3  08:04:07  -3.84  -2.65  -620.449966    3      1      
iter:   4  08:07:32  -4.35  -3.49  -620.424989    3      1      
iter:   5  08:10:57  -4.49  -3.73  -620.429546    2      1      
iter:   6  08:14:18  -4.61  -4.07  -620.425588    3      1      
iter:   7  08:17:39  -4.73  -3.88  -620.435762    3      1      
iter:   8  08:21:00  -5.03  -3.88  -620.429130    2      1      
iter:   9  08:24:19  -5.37  -4.36  -620.429882    2      1      
iter:  10  08:27:40  -5.65  -4.47  -620.429706    2      1      
iter:  11  08:30:59  -5.77  -4.61  -620.429382    2      1      
iter:  12  08:34:19  -6.21  -4.74  -620.429435    2      1      
iter:  13  08:37:39  -6.33  -4.84  -620.429702    2      1      
iter:  14  08:41:00  -6.70  -5.07  -620.429590    2      1      
iter:  15  08:44:19  -6.93  -5.13  -620.429645    2      1      
iter:  16  08:47:37  -7.18  -5.37  -620.429662    2      1      
iter:  17  08:50:52  -7.42  -5.44  -620.429726    2      1      

Converged after 17 iterations.

Dipole moment: (-36.892109, -37.046775, 0.892871) |e|*Ang

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

Kinetic:       +664.678247
Potential:     -824.144492
External:        +0.000000
XC:            -492.918092
Entropy (-ST):   -0.374881
Local:          +32.142052
--------------------------
Free energy:   -620.617167
Extrapolated:  -620.429726

Fermi level: -5.91465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.10527    0.19346
  0   298     -5.95299    0.13215
  0   299     -5.85487    0.07885
  0   300     -4.92212    0.00001

  1   297     -6.16421    0.41059
  1   298     -6.02347    0.33246
  1   299     -5.85335    0.15617
  1   300     -4.91775    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96366
  1 Ti   -0.00004   -0.00035   -3.02901
  2 Ti    0.00011   -0.00106    3.29032
  3 O    -2.35916   -0.00053   -1.02875
  4 O     2.35883   -0.00054   -1.02870
  5 O    -0.00085   -0.00892    0.70299
  6 O    -0.00035   -0.00030   -1.93962
  7 Ti    0.00228    0.01591    2.34705
  8 Ti    0.00030    0.09679   -0.39909
  9 O    -0.67489    0.00233   -0.07249
 10 O     0.66642    0.00586   -0.08314
 11 O    -0.01563    0.01119   -1.20414
 12 O    -0.00799   -0.05614    0.25895
 13 Ti   -0.00234    0.01189   -0.49372
 14 Ti   -0.00512   -0.02881   -0.54318
 15 O     0.00616    0.01565    0.09022
 16 O    -0.00947   -0.00715    0.10700
 17 O     0.00113    0.05095    0.97145
 18 O     0.00330    0.14542    0.76905
 19 Ti   -0.01098   -0.13840   -0.63445
 20 Ti   -0.08997   -1.02330   -1.77530
 21 O    -0.32877    0.17380    0.32498
 22 O     0.31668    0.17520    0.33748
 23 O    -0.01344    0.31694    0.18157
 24 O     0.00002    0.00060    1.96118
 25 Ti    0.00001    0.00115   -3.01573
 26 Ti    0.00014   -0.00005    3.28752
 27 O    -2.35861    0.00063   -1.02821
 28 O     2.35827    0.00067   -1.02819
 29 O    -0.00132    0.00123    0.68753
 30 O    -0.00020    0.00575   -1.93657
 31 Ti    0.00246    0.01306    2.37978
 32 Ti   -0.00091   -0.04973   -0.42984
 33 O    -0.71360   -0.00436   -0.05263
 34 O     0.70699   -0.00608   -0.06102
 35 O    -0.01727    0.01317   -1.20039
 36 O    -0.00404    0.02460    0.32910
 37 Ti    0.00273    0.02491   -0.53752
 38 Ti   -0.00204    0.00937   -0.54687
 39 O    -0.02872    0.00868    0.09250
 40 O     0.03799   -0.00395    0.09707
 41 O    -0.00568    0.01375    0.60313
 42 O    -0.00475    0.00461    0.78390
 43 Ti    0.09765   -0.50425   -0.93694
 44 Ti   -0.01852    0.03725   -1.32111
 45 O    -0.67449    1.12634    0.66207
 46 O     0.57058    0.91990    0.48131
 47 O     0.01667   -0.06831    0.66515
 48 O     0.00002    0.00003    1.96405
 49 Ti   -0.00007   -0.00130   -3.01847
 50 Ti    0.00012    0.00180    3.28829
 51 O    -2.35891   -0.00021   -1.02822
 52 O     2.35856   -0.00018   -1.02814
 53 O    -0.00151    0.01205    0.69948
 54 O    -0.00032   -0.00128   -1.93526
 55 Ti    0.00392   -0.02294    2.36748
 56 Ti   -0.00090   -0.04505   -0.49451
 57 O    -0.71781    0.01512   -0.03271
 58 O     0.70948    0.01348   -0.04520
 59 O    -0.01266    0.04143   -1.21773
 60 O     0.00519    0.01848    0.25761
 61 Ti   -0.00430   -0.04065   -0.46625
 62 Ti    0.00043    0.02873   -0.48798
 63 O     0.01515   -0.01563    0.07882
 64 O    -0.02371   -0.00893    0.08029
 65 O     0.01308   -0.02452    0.85738
 66 O     0.00381   -0.05285    0.75330
 67 Ti   -0.09756    0.52336   -0.91597
 68 Ti    0.09475    0.82251   -1.03990
 69 O    -0.61995   -1.07259    0.43191
 70 O     0.71181   -1.26868    0.59160
 71 O     0.03448   -0.21689    0.09663
 72 O    -0.05198   -0.57409   -0.00507
 73 N     0.02603    0.49419    0.04546
 74 O     0.00160    0.06108    0.07473
 75 N    -0.00648   -0.00399   -0.02507

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822333    2.152765   25.871197    ( 0.0000,  0.0000,  0.0000)
  73 N      2.944064    3.289560   25.784052    ( 0.0000,  0.0000,  0.0000)
  74 O      3.346169    5.138904   23.969312    ( 0.0000,  0.0000,  0.0000)
  75 N      3.131534    3.918769   23.979496    ( 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  09:26:27  -3.44   +inf  -620.420319    4      1      
iter:   2  09:29:47  -3.10  -2.77  -620.710035    2      1      
iter:   3  09:33:06  -3.92  -2.71  -620.482892    3      1      
iter:   4  09:36:27  -3.61  -3.14  -620.404862    3      1      
iter:   5  09:39:53  -4.52  -3.08  -620.423054    3      1      
iter:   6  09:43:13  -4.75  -3.72  -620.447484    2      1      
iter:   7  09:46:34  -4.39  -3.54  -620.410371    2      1      
iter:   8  09:49:56  -4.68  -3.26  -620.436908    3      1      
iter:   9  09:53:16  -5.48  -3.94  -620.432958    2      1      
iter:  10  09:56:36  -5.68  -4.27  -620.429892    2      1      
iter:  11  09:59:50  -6.00  -4.47  -620.431321    2      1      
iter:  12  10:03:04  -6.31  -4.75  -620.431301    2      1      
iter:  13  10:06:26  -6.60  -4.81  -620.431136    2      1      
iter:  14  10:09:46  -6.84  -5.00  -620.431147    2      1      
iter:  15  10:13:05  -6.88  -5.20  -620.431058    1      1      
iter:  16  10:16:26  -7.38  -5.22  -620.431155    2      1      
iter:  17  10:19:47  -7.49  -5.31  -620.431006    2      1      

Converged after 17 iterations.

Dipole moment: (-36.891327, -37.042207, 0.880898) |e|*Ang

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

Kinetic:       +664.140450
Potential:     -823.728458
External:        +0.000000
XC:            -492.793587
Entropy (-ST):   -0.375660
Local:          +32.138419
--------------------------
Free energy:   -620.618835
Extrapolated:  -620.431006

Fermi level: -5.92601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.11630    0.19338
  0   298     -5.96377    0.13184
  0   299     -5.86683    0.07916
  0   300     -4.93945    0.00001

  1   297     -6.17529    0.41050
  1   298     -6.03428    0.33200
  1   299     -5.86532    0.15678
  1   300     -4.93521    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96334
  1 Ti   -0.00004   -0.00035   -3.02881
  2 Ti    0.00011   -0.00107    3.28992
  3 O    -2.35924   -0.00053   -1.02888
  4 O     2.35891   -0.00054   -1.02884
  5 O    -0.00085   -0.00891    0.70293
  6 O    -0.00035   -0.00028   -1.93976
  7 Ti    0.00228    0.01592    2.34682
  8 Ti    0.00030    0.09675   -0.39771
  9 O    -0.67474    0.00233   -0.07259
 10 O     0.66627    0.00586   -0.08324
 11 O    -0.01562    0.01122   -1.20405
 12 O    -0.00798   -0.05587    0.25810
 13 Ti   -0.00234    0.01179   -0.49187
 14 Ti   -0.00510   -0.02874   -0.54114
 15 O     0.00615    0.01568    0.08965
 16 O    -0.00946   -0.00714    0.10642
 17 O     0.00123    0.05116    0.96951
 18 O     0.00314    0.14534    0.76677
 19 Ti   -0.01099   -0.13761   -0.62966
 20 Ti   -0.09185   -1.02402   -1.77184
 21 O    -0.32893    0.17358    0.32443
 22 O     0.31689    0.17507    0.33691
 23 O    -0.01365    0.31681    0.17822
 24 O     0.00002    0.00060    1.96087
 25 Ti    0.00000    0.00115   -3.01553
 26 Ti    0.00014   -0.00006    3.28710
 27 O    -2.35869    0.00063   -1.02835
 28 O     2.35834    0.00068   -1.02833
 29 O    -0.00132    0.00123    0.68744
 30 O    -0.00020    0.00575   -1.93670
 31 Ti    0.00246    0.01297    2.37954
 32 Ti   -0.00091   -0.04971   -0.42841
 33 O    -0.71345   -0.00435   -0.05274
 34 O     0.70683   -0.00607   -0.06113
 35 O    -0.01727    0.01318   -1.20034
 36 O    -0.00403    0.02455    0.32817
 37 Ti    0.00267    0.02424   -0.53596
 38 Ti   -0.00204    0.00926   -0.54452
 39 O    -0.02878    0.00883    0.09204
 40 O     0.03803   -0.00379    0.09667
 41 O    -0.00569    0.01368    0.60231
 42 O    -0.00475    0.00447    0.78181
 43 Ti    0.09968   -0.50438   -0.93242
 44 Ti   -0.02001    0.03893   -1.32263
 45 O    -0.67605    1.12891    0.66387
 46 O     0.57043    0.91859    0.47953
 47 O     0.01649   -0.06760    0.66275
 48 O     0.00002    0.00003    1.96374
 49 Ti   -0.00007   -0.00130   -3.01828
 50 Ti    0.00012    0.00181    3.28789
 51 O    -2.35898   -0.00022   -1.02836
 52 O     2.35863   -0.00018   -1.02828
 53 O    -0.00151    0.01203    0.69942
 54 O    -0.00032   -0.00130   -1.93540
 55 Ti    0.00393   -0.02286    2.36724
 56 Ti   -0.00090   -0.04503   -0.49312
 57 O    -0.71766    0.01510   -0.03281
 58 O     0.70933    0.01347   -0.04530
 59 O    -0.01266    0.04139   -1.21765
 60 O     0.00520    0.01829    0.25677
 61 Ti   -0.00427   -0.03996   -0.46463
 62 Ti    0.00040    0.02865   -0.48597
 63 O     0.01511   -0.01574    0.07839
 64 O    -0.02366   -0.00903    0.07981
 65 O     0.01302   -0.02462    0.85508
 66 O     0.00393   -0.05282    0.75102
 67 Ti   -0.09925    0.52284   -0.91146
 68 Ti    0.09619    0.82276   -1.03620
 69 O    -0.61882   -1.07032    0.43031
 70 O     0.71278   -1.27028    0.59205
 71 O     0.03473   -0.21726    0.09504
 72 O    -0.01386   -0.15525   -0.02960
 73 N     0.01957    0.15052    0.04497
 74 O    -0.01034    0.02413    0.07990
 75 N     0.01371    0.02923   -0.01115

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822245    2.146641   25.871467    ( 0.0000,  0.0000,  0.0000)
  73 N      2.935751    3.288428   25.785764    ( 0.0000,  0.0000,  0.0000)
  74 O      3.348237    5.141591   23.967752    ( 0.0000,  0.0000,  0.0000)
  75 N      3.127891    3.920975   23.979937    ( 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  11:02:08  -3.26   +inf  -620.427429    4      1      
iter:   2  11:05:30  -2.98  -2.72  -620.751931    2      1      
iter:   3  11:08:54  -3.80  -2.68  -620.496603    3      1      
iter:   4  11:12:17  -3.54  -3.06  -620.404547    3      1      
iter:   5  11:15:38  -4.44  -3.11  -620.423469    3      1      
iter:   6  11:18:57  -4.66  -3.79  -620.454068    2      1      
iter:   7  11:22:16  -4.22  -3.40  -620.407258    3      1      
iter:   8  11:25:36  -4.51  -3.20  -620.439468    3      1      
iter:   9  11:28:55  -5.37  -3.76  -620.432825    3      1      
iter:  10  11:32:15  -5.35  -4.12  -620.427009    3      1      
iter:  11  11:35:36  -5.78  -4.17  -620.430140    2      1      
iter:  12  11:38:54  -6.04  -4.66  -620.429987    2      1      
iter:  13  11:42:14  -6.33  -4.75  -620.429951    2      1      
iter:  14  11:45:34  -6.65  -4.87  -620.429970    2      1      
iter:  15  11:48:53  -6.68  -5.01  -620.429849    2      1      
iter:  16  11:52:10  -7.14  -5.12  -620.429944    2      1      
iter:  17  11:55:24  -7.41  -5.14  -620.429857    2      1      

Converged after 17 iterations.

Dipole moment: (-36.890689, -37.037825, 0.866711) |e|*Ang

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

Kinetic:       +663.499082
Potential:     -823.236041
External:        +0.000000
XC:            -492.641138
Entropy (-ST):   -0.376288
Local:          +32.136385
--------------------------
Free energy:   -620.618001
Extrapolated:  -620.429857

Fermi level: -5.93919

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.12940    0.19336
  0   298     -5.97618    0.13143
  0   299     -5.88057    0.07945
  0   300     -4.95719    0.00001

  1   297     -6.18842    0.41049
  1   298     -6.04681    0.33145
  1   299     -5.87905    0.15735
  1   300     -4.95309    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00016    1.96381
  1 Ti   -0.00004   -0.00035   -3.02834
  2 Ti    0.00011   -0.00107    3.28958
  3 O    -2.35916   -0.00052   -1.02862
  4 O     2.35883   -0.00054   -1.02857
  5 O    -0.00085   -0.00891    0.70296
  6 O    -0.00035   -0.00028   -1.93985
  7 Ti    0.00228    0.01591    2.34711
  8 Ti    0.00030    0.09678   -0.39596
  9 O    -0.67447    0.00233   -0.07274
 10 O     0.66600    0.00585   -0.08338
 11 O    -0.01562    0.01121   -1.20449
 12 O    -0.00797   -0.05556    0.25659
 13 Ti   -0.00234    0.01176   -0.48839
 14 Ti   -0.00509   -0.02879   -0.53654
 15 O     0.00633    0.01567    0.08906
 16 O    -0.00964   -0.00717    0.10583
 17 O     0.00133    0.05129    0.96597
 18 O     0.00300    0.14504    0.76269
 19 Ti   -0.01104   -0.13688   -0.62483
 20 Ti   -0.09411   -1.02308   -1.76683
 21 O    -0.32898    0.17344    0.32305
 22 O     0.31699    0.17501    0.33555
 23 O    -0.01400    0.31655    0.17480
 24 O     0.00002    0.00060    1.96135
 25 Ti    0.00000    0.00116   -3.01507
 26 Ti    0.00014   -0.00006    3.28677
 27 O    -2.35860    0.00063   -1.02808
 28 O     2.35826    0.00067   -1.02806
 29 O    -0.00132    0.00123    0.68745
 30 O    -0.00020    0.00575   -1.93680
 31 Ti    0.00246    0.01301    2.37983
 32 Ti   -0.00091   -0.04970   -0.42658
 33 O    -0.71318   -0.00435   -0.05288
 34 O     0.70656   -0.00607   -0.06127
 35 O    -0.01727    0.01318   -1.20078
 36 O    -0.00403    0.02451    0.32657
 37 Ti    0.00260    0.02337   -0.53299
 38 Ti   -0.00205    0.00910   -0.54009
 39 O    -0.02856    0.00894    0.09149
 40 O     0.03779   -0.00367    0.09616
 41 O    -0.00568    0.01373    0.60062
 42 O    -0.00476    0.00431    0.77771
 43 Ti    0.10201   -0.50454   -0.92679
 44 Ti   -0.02160    0.04056   -1.31753
 45 O    -0.67784    1.13033    0.66542
 46 O     0.57020    0.91524    0.47650
 47 O     0.01621   -0.06725    0.65946
 48 O     0.00002    0.00003    1.96421
 49 Ti   -0.00007   -0.00130   -3.01781
 50 Ti    0.00012    0.00181    3.28755
 51 O    -2.35890   -0.00021   -1.02809
 52 O     2.35855   -0.00018   -1.02801
 53 O    -0.00151    0.01204    0.69945
 54 O    -0.00032   -0.00129   -1.93549
 55 Ti    0.00392   -0.02289    2.36753
 56 Ti   -0.00090   -0.04506   -0.49138
 57 O    -0.71739    0.01511   -0.03296
 58 O     0.70906    0.01347   -0.04544
 59 O    -0.01266    0.04137   -1.21808
 60 O     0.00520    0.01808    0.25527
 61 Ti   -0.00423   -0.03917   -0.46156
 62 Ti    0.00035    0.02869   -0.48150
 63 O     0.01535   -0.01578    0.07786
 64 O    -0.02391   -0.00905    0.07927
 65 O     0.01298   -0.02472    0.85141
 66 O     0.00408   -0.05281    0.74700
 67 Ti   -0.10116    0.52241   -0.90671
 68 Ti    0.09791    0.82162   -1.03199
 69 O    -0.61710   -1.06643    0.42547
 70 O     0.71350   -1.27082    0.59024
 71 O     0.03508   -0.21713    0.09260
 72 O     0.02276    0.28674   -0.07404
 73 N     0.03010   -0.18790    0.05654
 74 O    -0.03591   -0.07485    0.09260
 75 N     0.05398    0.09961   -0.01982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822280    2.148887   25.871187    ( 0.0000,  0.0000,  0.0000)
  73 N      2.938797    3.288818   25.785299    ( 0.0000,  0.0000,  0.0000)
  74 O      3.347378    5.140565   23.968588    ( 0.0000,  0.0000,  0.0000)
  75 N      3.129386    3.920585   23.979761    ( 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  13:10:33  -4.08   +inf  -620.479821    3      1      
iter:   2  13:13:48  -3.89  -3.15  -620.405906    3      1      
iter:   3  13:17:03  -4.37  -2.88  -620.437701    3      1      
iter:   4  13:20:24  -5.20  -3.87  -620.431140    2      1      
iter:   5  13:23:46  -5.38  -4.30  -620.430164    2      1      
iter:   6  13:27:08  -5.41  -4.43  -620.432586    2      1      
iter:   7  13:30:30  -5.72  -4.32  -620.432423    2      1      
iter:   8  13:33:52  -6.10  -4.39  -620.430645    2      1      
iter:   9  13:37:12  -6.41  -4.78  -620.430755    2      1      
iter:  10  13:40:36  -6.54  -4.84  -620.430655    2      1      
iter:  11  13:43:59  -6.92  -5.05  -620.430680    2      1      
iter:  12  13:47:23  -7.16  -5.14  -620.430714    2      1      
iter:  13  13:50:43  -7.17  -5.32  -620.430801    2      1      
iter:  14  13:54:02  -7.58  -5.48  -620.430734    2      1      

Converged after 14 iterations.

Dipole moment: (-36.890974, -37.039386, 0.873294) |e|*Ang

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

Kinetic:       +663.773530
Potential:     -823.451313
External:        +0.000000
XC:            -492.708733
Entropy (-ST):   -0.375924
Local:          +32.143743
--------------------------
Free energy:   -620.618696
Extrapolated:  -620.430734

Fermi level: -5.93304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.12331    0.19338
  0   298     -5.97048    0.13167
  0   299     -5.87409    0.07928
  0   300     -4.95061    0.00001

  1   297     -6.18230    0.41050
  1   298     -6.04105    0.33178
  1   299     -5.87257    0.15701
  1   300     -4.94646    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96317
  1 Ti   -0.00004   -0.00035   -3.02937
  2 Ti    0.00011   -0.00107    3.28946
  3 O    -2.35896   -0.00053   -1.02897
  4 O     2.35863   -0.00054   -1.02892
  5 O    -0.00085   -0.00890    0.70252
  6 O    -0.00035   -0.00027   -1.93965
  7 Ti    0.00228    0.01591    2.34687
  8 Ti    0.00030    0.09676   -0.39774
  9 O    -0.67464    0.00233   -0.07259
 10 O     0.66616    0.00586   -0.08323
 11 O    -0.01562    0.01122   -1.20459
 12 O    -0.00797   -0.05573    0.25705
 13 Ti   -0.00233    0.01177   -0.49067
 14 Ti   -0.00509   -0.02886   -0.53953
 15 O     0.00637    0.01567    0.08945
 16 O    -0.00969   -0.00717    0.10622
 17 O     0.00128    0.05133    0.96775
 18 O     0.00308    0.14529    0.76460
 19 Ti   -0.01103   -0.13718   -0.62796
 20 Ti   -0.09324   -1.02387   -1.76922
 21 O    -0.32925    0.17354    0.32407
 22 O     0.31724    0.17507    0.33656
 23 O    -0.01386    0.31714    0.17709
 24 O     0.00002    0.00060    1.96069
 25 Ti    0.00001    0.00116   -3.01608
 26 Ti    0.00014   -0.00005    3.28665
 27 O    -2.35841    0.00063   -1.02843
 28 O     2.35807    0.00068   -1.02841
 29 O    -0.00132    0.00123    0.68704
 30 O    -0.00019    0.00575   -1.93660
 31 Ti    0.00246    0.01301    2.37957
 32 Ti   -0.00091   -0.04972   -0.42842
 33 O    -0.71333   -0.00434   -0.05273
 34 O     0.70671   -0.00605   -0.06112
 35 O    -0.01726    0.01317   -1.20086
 36 O    -0.00403    0.02454    0.32703
 37 Ti    0.00264    0.02391   -0.53502
 38 Ti   -0.00204    0.00924   -0.54316
 39 O    -0.02855    0.00887    0.09188
 40 O     0.03780   -0.00374    0.09653
 41 O    -0.00569    0.01370    0.60177
 42 O    -0.00475    0.00442    0.77973
 43 Ti    0.10111   -0.50474   -0.92991
 44 Ti   -0.02090    0.04024   -1.32325
 45 O    -0.67785    1.13053    0.66611
 46 O     0.57105    0.91743    0.47931
 47 O     0.01630   -0.06758    0.66193
 48 O     0.00002    0.00003    1.96357
 49 Ti   -0.00007   -0.00131   -3.01882
 50 Ti    0.00013    0.00181    3.28743
 51 O    -2.35871   -0.00022   -1.02844
 52 O     2.35836   -0.00019   -1.02836
 53 O    -0.00152    0.01203    0.69900
 54 O    -0.00032   -0.00131   -1.93529
 55 Ti    0.00393   -0.02290    2.36727
 56 Ti   -0.00090   -0.04503   -0.49317
 57 O    -0.71754    0.01509   -0.03282
 58 O     0.70921    0.01345   -0.04530
 59 O    -0.01265    0.04137   -1.21819
 60 O     0.00520    0.01820    0.25573
 61 Ti   -0.00424   -0.03967   -0.46359
 62 Ti    0.00037    0.02872   -0.48438
 63 O     0.01535   -0.01575    0.07824
 64 O    -0.02392   -0.00902    0.07966
 65 O     0.01298   -0.02477    0.85336
 66 O     0.00401   -0.05294    0.74885
 67 Ti   -0.10051    0.52275   -0.90985
 68 Ti    0.09730    0.82241   -1.03422
 69 O    -0.61851   -1.06893    0.42864
 70 O     0.71394   -1.27146    0.59198
 71 O     0.03493   -0.21751    0.09431
 72 O     0.00916    0.12160   -0.05467
 73 N     0.03480   -0.04790    0.04784
 74 O    -0.01976   -0.01156    0.08726
 75 N     0.02780    0.04525   -0.00718

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822330    2.151953   25.870749    ( 0.0000,  0.0000,  0.0000)
  73 N      2.943105    3.289542   25.784727    ( 0.0000,  0.0000,  0.0000)
  74 O      3.346297    5.139827   23.969986    ( 0.0000,  0.0000,  0.0000)
  75 N      3.131266    3.919550   23.979724    ( 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  14:25:57  -3.88   +inf  -620.474604    3      1      
iter:   2  14:29:17  -3.89  -3.20  -620.405503    3      1      
iter:   3  14:32:36  -4.45  -2.93  -620.436169    3      1      
iter:   4  14:35:56  -4.98  -3.96  -620.429083    3      1      
iter:   5  14:39:11  -5.12  -4.10  -620.430664    2      1      
iter:   6  14:42:25  -5.14  -4.41  -620.433432    2      1      
iter:   7  14:45:42  -5.54  -4.29  -620.432845    2      1      
iter:   8  14:49:02  -5.85  -4.40  -620.431394    2      1      
iter:   9  14:52:23  -6.02  -4.78  -620.431520    2      1      
iter:  10  14:55:42  -6.26  -4.85  -620.431240    2      1      
iter:  11  14:59:01  -6.54  -5.07  -620.431170    2      1      
iter:  12  15:02:19  -6.91  -5.08  -620.431186    2      1      
iter:  13  15:05:37  -7.05  -5.18  -620.431311    2      1      
iter:  14  15:08:55  -7.36  -5.37  -620.431218    2      1      
iter:  15  15:12:09  -7.51  -5.37  -620.431288    2      1      

Converged after 15 iterations.

Dipole moment: (-36.891294, -37.041759, 0.879483) |e|*Ang

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

Kinetic:       +664.021901
Potential:     -823.640660
External:        +0.000000
XC:            -492.766988
Entropy (-ST):   -0.375498
Local:          +32.142209
--------------------------
Free energy:   -620.619036
Extrapolated:  -620.431288

Fermi level: -5.92724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.11763    0.19341
  0   298     -5.96507    0.13188
  0   299     -5.86793    0.07909
  0   300     -4.94301    0.00001

  1   297     -6.17661    0.41053
  1   298     -6.03559    0.33207
  1   299     -5.86642    0.15665
  1   300     -4.93880    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96322
  1 Ti   -0.00004   -0.00035   -3.02939
  2 Ti    0.00011   -0.00107    3.28959
  3 O    -2.35905   -0.00053   -1.02897
  4 O     2.35872   -0.00054   -1.02893
  5 O    -0.00085   -0.00890    0.70267
  6 O    -0.00035   -0.00027   -1.93964
  7 Ti    0.00228    0.01591    2.34685
  8 Ti    0.00030    0.09679   -0.39831
  9 O    -0.67477    0.00233   -0.07253
 10 O     0.66630    0.00586   -0.08318
 11 O    -0.01563    0.01123   -1.20435
 12 O    -0.00798   -0.05584    0.25796
 13 Ti   -0.00233    0.01175   -0.49200
 14 Ti   -0.00510   -0.02885   -0.54118
 15 O     0.00628    0.01569    0.08989
 16 O    -0.00959   -0.00714    0.10667
 17 O     0.00122    0.05130    0.96962
 18 O     0.00318    0.14542    0.76650
 19 Ti   -0.01100   -0.13764   -0.62975
 20 Ti   -0.09188   -1.02469   -1.77147
 21 O    -0.32926    0.17373    0.32471
 22 O     0.31722    0.17523    0.33719
 23 O    -0.01366    0.31728    0.17864
 24 O     0.00002    0.00060    1.96075
 25 Ti    0.00001    0.00116   -3.01609
 26 Ti    0.00014   -0.00006    3.28679
 27 O    -2.35850    0.00063   -1.02843
 28 O     2.35816    0.00068   -1.02841
 29 O    -0.00132    0.00123    0.68720
 30 O    -0.00019    0.00575   -1.93658
 31 Ti    0.00246    0.01304    2.37957
 32 Ti   -0.00091   -0.04972   -0.42903
 33 O    -0.71346   -0.00433   -0.05267
 34 O     0.70685   -0.00605   -0.06106
 35 O    -0.01726    0.01317   -1.20062
 36 O    -0.00403    0.02455    0.32801
 37 Ti    0.00268    0.02429   -0.53614
 38 Ti   -0.00204    0.00931   -0.54477
 39 O    -0.02862    0.00881    0.09231
 40 O     0.03788   -0.00381    0.09692
 41 O    -0.00570    0.01365    0.60273
 42 O    -0.00474    0.00443    0.78156
 43 Ti    0.09969   -0.50446   -0.93196
 44 Ti   -0.01962    0.04144   -1.31836
 45 O    -0.67732    1.12971    0.66515
 46 O     0.57173    0.91949    0.48100
 47 O     0.01643   -0.06795    0.66308
 48 O     0.00002    0.00002    1.96361
 49 Ti   -0.00007   -0.00131   -3.01883
 50 Ti    0.00013    0.00180    3.28756
 51 O    -2.35880   -0.00022   -1.02844
 52 O     2.35844   -0.00019   -1.02836
 53 O    -0.00152    0.01203    0.69915
 54 O    -0.00032   -0.00131   -1.93528
 55 Ti    0.00393   -0.02293    2.36727
 56 Ti   -0.00090   -0.04506   -0.49373
 57 O    -0.71767    0.01509   -0.03275
 58 O     0.70934    0.01345   -0.04523
 59 O    -0.01265    0.04137   -1.21795
 60 O     0.00520    0.01828    0.25662
 61 Ti   -0.00426   -0.03997   -0.46468
 62 Ti    0.00040    0.02871   -0.48593
 63 O     0.01526   -0.01574    0.07865
 64 O    -0.02381   -0.00903    0.08008
 65 O     0.01301   -0.02471    0.85515
 66 O     0.00394   -0.05290    0.75068
 67 Ti   -0.09937    0.52282   -0.91154
 68 Ti    0.09628    0.82290   -1.03590
 69 O    -0.61969   -1.07124    0.43053
 70 O     0.71372   -1.27118    0.59227
 71 O     0.03472   -0.21735    0.09522
 72 O    -0.00941   -0.09456   -0.02650
 73 N     0.02016    0.11570    0.04132
 74 O    -0.01071    0.00499    0.07417
 75 N     0.01259    0.04418   -0.00269

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822345    2.157716   25.870143    ( 0.0000,  0.0000,  0.0000)
  73 N      2.953134    3.292154   25.783236    ( 0.0000,  0.0000,  0.0000)
  74 O      3.343792    5.138095   23.973096    ( 0.0000,  0.0000,  0.0000)
  75 N      3.135575    3.917215   23.979894    ( 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  15:46:18  -3.26   +inf  -620.480860    3      1      
iter:   2  15:49:32  -3.59  -3.15  -620.406128    3      1      
iter:   3  15:52:46  -4.10  -2.88  -620.437141    3      1      
iter:   4  15:56:01  -4.49  -3.86  -620.428569    3      1      
iter:   5  15:59:15  -4.69  -4.02  -620.430231    2      1      
iter:   6  16:02:36  -4.81  -4.28  -620.433017    2      1      
iter:   7  16:05:58  -5.21  -4.20  -620.432520    2      1      
iter:   8  16:09:21  -5.51  -4.32  -620.430930    2      1      
iter:   9  16:12:45  -5.74  -4.61  -620.431216    2      1      
iter:  10  16:16:05  -5.90  -4.64  -620.430721    2      1      
iter:  11  16:19:31  -6.15  -4.89  -620.430649    2      1      
iter:  12  16:22:51  -6.56  -4.91  -620.430686    1      1      
iter:  13  16:26:12  -6.74  -4.99  -620.430855    2      1      
iter:  14  16:29:32  -7.02  -5.26  -620.430757    2      1      
iter:  15  16:32:53  -7.15  -5.28  -620.430840    1      1      
iter:  16  16:36:12  -7.45  -5.38  -620.430750    2      1      

Converged after 16 iterations.

Dipole moment: (-36.891194, -37.043045, 0.884569) |e|*Ang

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

Kinetic:       +664.313568
Potential:     -823.857839
External:        +0.000000
XC:            -492.840997
Entropy (-ST):   -0.375143
Local:          +32.142089
--------------------------
Free energy:   -620.618322
Extrapolated:  -620.430750

Fermi level: -5.92259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.11296    0.19340
  0   298     -5.96100    0.13219
  0   299     -5.86287    0.07889
  0   300     -4.93442    0.00001

  1   297     -6.17191    0.41052
  1   298     -6.03142    0.33247
  1   299     -5.86137    0.15625
  1   300     -4.93007    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96287
  1 Ti   -0.00004   -0.00035   -3.02968
  2 Ti    0.00011   -0.00107    3.28961
  3 O    -2.35906   -0.00052   -1.02909
  4 O     2.35873   -0.00054   -1.02904
  5 O    -0.00085   -0.00890    0.70289
  6 O    -0.00035   -0.00027   -1.93949
  7 Ti    0.00228    0.01591    2.34687
  8 Ti    0.00030    0.09679   -0.39944
  9 O    -0.67496    0.00233   -0.07236
 10 O     0.66648    0.00586   -0.08300
 11 O    -0.01563    0.01124   -1.20385
 12 O    -0.00799   -0.05603    0.25947
 13 Ti   -0.00234    0.01174   -0.49470
 14 Ti   -0.00512   -0.02883   -0.54434
 15 O     0.00616    0.01571    0.09041
 16 O    -0.00946   -0.00710    0.10718
 17 O     0.00108    0.05138    0.97278
 18 O     0.00340    0.14581    0.76949
 19 Ti   -0.01091   -0.13807   -0.63253
 20 Ti   -0.08882   -1.02693   -1.77488
 21 O    -0.32954    0.17388    0.32517
 22 O     0.31744    0.17531    0.33759
 23 O    -0.01328    0.31792    0.17977
 24 O     0.00002    0.00060    1.96040
 25 Ti    0.00001    0.00115   -3.01639
 26 Ti    0.00014   -0.00006    3.28681
 27 O    -2.35851    0.00063   -1.02855
 28 O     2.35817    0.00068   -1.02852
 29 O    -0.00132    0.00123    0.68745
 30 O    -0.00019    0.00575   -1.93643
 31 Ti    0.00246    0.01304    2.37960
 32 Ti   -0.00091   -0.04973   -0.43024
 33 O    -0.71366   -0.00432   -0.05247
 34 O     0.70705   -0.00604   -0.06086
 35 O    -0.01726    0.01317   -1.20009
 36 O    -0.00404    0.02457    0.32971
 37 Ti    0.00278    0.02484   -0.53858
 38 Ti   -0.00203    0.00947   -0.54783
 39 O    -0.02866    0.00875    0.09280
 40 O     0.03795   -0.00388    0.09736
 41 O    -0.00570    0.01360    0.60470
 42 O    -0.00472    0.00452    0.78458
 43 Ti    0.09648   -0.50437   -0.93491
 44 Ti   -0.01686    0.04311   -1.31100
 45 O    -0.67651    1.12871    0.66270
 46 O     0.57387    0.92533    0.48469
 47 O     0.01671   -0.06827    0.66435
 48 O     0.00002    0.00002    1.96327
 49 Ti   -0.00007   -0.00130   -3.01913
 50 Ti    0.00013    0.00180    3.28758
 51 O    -2.35881   -0.00022   -1.02855
 52 O     2.35846   -0.00019   -1.02847
 53 O    -0.00151    0.01203    0.69937
 54 O    -0.00032   -0.00131   -1.93513
 55 Ti    0.00393   -0.02293    2.36730
 56 Ti   -0.00090   -0.04505   -0.49484
 57 O    -0.71786    0.01508   -0.03255
 58 O     0.70954    0.01344   -0.04504
 59 O    -0.01265    0.04139   -1.21745
 60 O     0.00519    0.01840    0.25811
 61 Ti   -0.00432   -0.04041   -0.46712
 62 Ti    0.00045    0.02866   -0.48895
 63 O     0.01516   -0.01575    0.07910
 64 O    -0.02372   -0.00905    0.08056
 65 O     0.01308   -0.02474    0.85827
 66 O     0.00374   -0.05309    0.75360
 67 Ti   -0.09674    0.52302   -0.91410
 68 Ti    0.09390    0.82487   -1.03890
 69 O    -0.62299   -1.07737    0.43520
 70 O     0.71370   -1.27112    0.59303
 71 O     0.03419   -0.21781    0.09587
 72 O    -0.03287   -0.36905    0.00593
 73 N     0.00009    0.31288    0.04480
 74 O     0.01052    0.04458    0.04564
 75 N    -0.02624    0.02590   -0.00143

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822340    2.153329   25.870591    ( 0.0000,  0.0000,  0.0000)
  73 N      2.945717    3.290311   25.784511    ( 0.0000,  0.0000,  0.0000)
  74 O      3.345634    5.139443   23.971081    ( 0.0000,  0.0000,  0.0000)
  75 N      3.132333    3.919126   23.979932    ( 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  17:17:04  -3.51   +inf  -620.412684    3      1      
iter:   2  17:20:24  -3.76  -3.22  -620.506687    3      1      
iter:   3  17:23:43  -4.35  -3.04  -620.436530    3      1      
iter:   4  17:27:04  -4.50  -3.87  -620.426819    3      1      
iter:   5  17:30:23  -4.93  -4.00  -620.445915    2      1      
iter:   6  17:33:43  -5.29  -3.61  -620.439277    2      1      
iter:   7  17:37:03  -5.23  -3.83  -620.430660    2      1      
iter:   8  17:40:24  -5.59  -4.50  -620.430925    2      1      
iter:   9  17:43:44  -5.94  -4.62  -620.431713    2      1      
iter:  10  17:47:04  -6.10  -4.74  -620.431419    2      1      
iter:  11  17:50:24  -6.30  -4.95  -620.431541    2      1      
iter:  12  17:53:40  -6.64  -4.97  -620.431384    2      1      
iter:  13  17:57:03  -6.89  -5.19  -620.431382    2      1      
iter:  14  18:00:28  -7.06  -5.32  -620.431329    2      1      
iter:  15  18:03:41  -7.42  -5.33  -620.431473    2      1      

Converged after 15 iterations.

Dipole moment: (-36.891159, -37.041519, 0.879935) |e|*Ang

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

Kinetic:       +664.068267
Potential:     -823.671143
External:        +0.000000
XC:            -492.781084
Entropy (-ST):   -0.375198
Local:          +32.140086
--------------------------
Free energy:   -620.619071
Extrapolated:  -620.431473

Fermi level: -5.92671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.11722    0.19344
  0   298     -5.96477    0.13200
  0   299     -5.86715    0.07897
  0   300     -4.94172    0.00001

  1   297     -6.17621    0.41057
  1   298     -6.03527    0.33225
  1   299     -5.86565    0.15641
  1   300     -4.93747    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96394
  1 Ti   -0.00004   -0.00035   -3.02870
  2 Ti    0.00011   -0.00108    3.28982
  3 O    -2.35934   -0.00053   -1.02872
  4 O     2.35901   -0.00054   -1.02868
  5 O    -0.00085   -0.00891    0.70309
  6 O    -0.00035   -0.00028   -1.93970
  7 Ti    0.00228    0.01592    2.34714
  8 Ti    0.00030    0.09674   -0.39817
  9 O    -0.67484    0.00233   -0.07251
 10 O     0.66637    0.00586   -0.08315
 11 O    -0.01563    0.01121   -1.20406
 12 O    -0.00798   -0.05593    0.25867
 13 Ti   -0.00234    0.01175   -0.49245
 14 Ti   -0.00512   -0.02899   -0.54139
 15 O     0.00614    0.01569    0.09008
 16 O    -0.00945   -0.00712    0.10685
 17 O     0.00120    0.05124    0.97055
 18 O     0.00319    0.14546    0.76749
 19 Ti   -0.01097   -0.13775   -0.63049
 20 Ti   -0.09111   -1.02548   -1.77260
 21 O    -0.32914    0.17370    0.32449
 22 O     0.31708    0.17514    0.33695
 23 O    -0.01361    0.31726    0.17803
 24 O     0.00002    0.00060    1.96148
 25 Ti    0.00001    0.00115   -3.01543
 26 Ti    0.00014   -0.00006    3.28700
 27 O    -2.35878    0.00063   -1.02819
 28 O     2.35844    0.00068   -1.02816
 29 O    -0.00132    0.00123    0.68763
 30 O    -0.00020    0.00575   -1.93664
 31 Ti    0.00246    0.01295    2.37979
 32 Ti   -0.00091   -0.04973   -0.42895
 33 O    -0.71356   -0.00435   -0.05268
 34 O     0.70694   -0.00607   -0.06107
 35 O    -0.01727    0.01317   -1.20035
 36 O    -0.00404    0.02455    0.32882
 37 Ti    0.00270    0.02439   -0.53658
 38 Ti   -0.00204    0.00936   -0.54495
 39 O    -0.02868    0.00876    0.09243
 40 O     0.03793   -0.00387    0.09706
 41 O    -0.00569    0.01363    0.60306
 42 O    -0.00475    0.00443    0.78256
 43 Ti    0.09883   -0.50483   -0.93291
 44 Ti   -0.01935    0.04102   -1.31665
 45 O    -0.67678    1.12954    0.66441
 46 O     0.57186    0.92080    0.48136
 47 O     0.01648   -0.06776    0.66281
 48 O     0.00002    0.00002    1.96434
 49 Ti   -0.00007   -0.00129   -3.01818
 50 Ti    0.00012    0.00181    3.28779
 51 O    -2.35908   -0.00021   -1.02819
 52 O     2.35872   -0.00018   -1.02811
 53 O    -0.00151    0.01204    0.69957
 54 O    -0.00032   -0.00130   -1.93533
 55 Ti    0.00392   -0.02284    2.36748
 56 Ti   -0.00090   -0.04500   -0.49359
 57 O    -0.71776    0.01511   -0.03276
 58 O     0.70944    0.01347   -0.04525
 59 O    -0.01266    0.04141   -1.21767
 60 O     0.00519    0.01835    0.25730
 61 Ti   -0.00428   -0.04001   -0.46512
 62 Ti    0.00041    0.02884   -0.48609
 63 O     0.01518   -0.01572    0.07878
 64 O    -0.02374   -0.00901    0.08020
 65 O     0.01302   -0.02459    0.85596
 66 O     0.00392   -0.05289    0.75167
 67 Ti   -0.09867    0.52328   -0.91222
 68 Ti    0.09569    0.82350   -1.03696
 69 O    -0.61980   -1.07217    0.43147
 70 O     0.71313   -1.27083    0.59260
 71 O     0.03464   -0.21756    0.09487
 72 O    -0.00847   -0.12914   -0.02055
 73 N     0.00437    0.09698    0.03443
 74 O    -0.00894    0.01578    0.07193
 75 N     0.01303    0.03771    0.00034

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822382    2.153679   25.870545    ( 0.0000,  0.0000,  0.0000)
  73 N      2.946773    3.290337   25.784402    ( 0.0000,  0.0000,  0.0000)
  74 O      3.345326    5.139415   23.971730    ( 0.0000,  0.0000,  0.0000)
  75 N      3.132836    3.918941   23.980136    ( 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  18:45:48  -5.22   +inf  -620.428746    2      1      
iter:   2  18:49:06  -5.65  -4.25  -620.436933    2      1      
iter:   3  18:52:26  -5.98  -4.00  -620.431063    2      1      
iter:   4  18:55:45  -6.39  -4.86  -620.431249    2      1      
iter:   5  18:59:06  -6.66  -5.13  -620.431411    2      1      
iter:   6  19:02:24  -6.81  -5.33  -620.431480    2      1      
iter:   7  19:05:44  -7.02  -5.42  -620.431465    2      1      
iter:   8  19:09:03  -7.48  -5.50  -620.431410    2      1      

Converged after 8 iterations.

Dipole moment: (-36.891163, -37.041792, 0.880506) |e|*Ang

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

Kinetic:       +664.085198
Potential:     -823.684865
External:        +0.000000
XC:            -492.785615
Entropy (-ST):   -0.375309
Local:          +32.141528
--------------------------
Free energy:   -620.619064
Extrapolated:  -620.431410

Fermi level: -5.92627

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.11668    0.19341
  0   298     -5.96437    0.13202
  0   299     -5.86675    0.07899
  0   300     -4.94078    0.00001

  1   297     -6.17564    0.41053
  1   298     -6.03485    0.33226
  1   299     -5.86525    0.15645
  1   300     -4.93651    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96328
  1 Ti   -0.00004   -0.00035   -3.02950
  2 Ti    0.00011   -0.00106    3.28963
  3 O    -2.35912   -0.00053   -1.02901
  4 O     2.35879   -0.00054   -1.02896
  5 O    -0.00085   -0.00890    0.70290
  6 O    -0.00035   -0.00026   -1.93962
  7 Ti    0.00228    0.01590    2.34702
  8 Ti    0.00030    0.09684   -0.39857
  9 O    -0.67485    0.00233   -0.07245
 10 O     0.66637    0.00585   -0.08310
 11 O    -0.01562    0.01126   -1.20403
 12 O    -0.00799   -0.05588    0.25877
 13 Ti   -0.00234    0.01175   -0.49302
 14 Ti   -0.00511   -0.02875   -0.54212
 15 O     0.00615    0.01570    0.09013
 16 O    -0.00946   -0.00712    0.10690
 17 O     0.00117    0.05143    0.97111
 18 O     0.00324    0.14570    0.76780
 19 Ti   -0.01096   -0.13770   -0.63095
 20 Ti   -0.09074   -1.02577   -1.77311
 21 O    -0.32931    0.17379    0.32453
 22 O     0.31724    0.17524    0.33699
 23 O    -0.01352    0.31761    0.17842
 24 O     0.00002    0.00060    1.96082
 25 Ti    0.00001    0.00116   -3.01619
 26 Ti    0.00014   -0.00005    3.28684
 27 O    -2.35857    0.00063   -1.02846
 28 O     2.35823    0.00068   -1.02844
 29 O    -0.00132    0.00123    0.68745
 30 O    -0.00020    0.00576   -1.93656
 31 Ti    0.00246    0.01312    2.37980
 32 Ti   -0.00091   -0.04972   -0.42931
 33 O    -0.71355   -0.00430   -0.05254
 34 O     0.70694   -0.00602   -0.06093
 35 O    -0.01726    0.01317   -1.20023
 36 O    -0.00404    0.02456    0.32899
 37 Ti    0.00271    0.02468   -0.53699
 38 Ti   -0.00203    0.00935   -0.54568
 39 O    -0.02866    0.00886    0.09251
 40 O     0.03792   -0.00377    0.09712
 41 O    -0.00569    0.01361    0.60373
 42 O    -0.00474    0.00440    0.78293
 43 Ti    0.09846   -0.50441   -0.93328
 44 Ti   -0.01881    0.04195   -1.31183
 45 O    -0.67713    1.12990    0.66429
 46 O     0.57266    0.92222    0.48227
 47 O     0.01647   -0.06793    0.66313
 48 O     0.00002    0.00002    1.96367
 49 Ti   -0.00007   -0.00131   -3.01893
 50 Ti    0.00012    0.00179    3.28760
 51 O    -2.35887   -0.00022   -1.02847
 52 O     2.35851   -0.00019   -1.02839
 53 O    -0.00151    0.01203    0.69938
 54 O    -0.00032   -0.00132   -1.93526
 55 Ti    0.00392   -0.02299    2.36750
 56 Ti   -0.00090   -0.04511   -0.49398
 57 O    -0.71775    0.01507   -0.03262
 58 O     0.70943    0.01343   -0.04510
 59 O    -0.01265    0.04136   -1.21763
 60 O     0.00520    0.01829    0.25740
 61 Ti   -0.00429   -0.04029   -0.46555
 62 Ti    0.00042    0.02863   -0.48688
 63 O     0.01519   -0.01582    0.07882
 64 O    -0.02375   -0.00911    0.08026
 65 O     0.01303   -0.02475    0.85647
 66 O     0.00387   -0.05303    0.75189
 67 Ti   -0.09841    0.52275   -0.91254
 68 Ti    0.09541    0.82380   -1.03734
 69 O    -0.62089   -1.07375    0.43247
 70 O     0.71376   -1.27149    0.59282
 71 O     0.03452   -0.21769    0.09508
 72 O    -0.01292   -0.16049   -0.01606
 73 N    -0.00242    0.13255    0.03904
 74 O    -0.00447    0.01613    0.06556
 75 N     0.00391    0.03914   -0.00228

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822726    2.156856   25.870162    ( 0.0000,  0.0000,  0.0000)
  73 N      2.955907    3.290666   25.783542    ( 0.0000,  0.0000,  0.0000)
  74 O      3.342694    5.139099   23.977286    ( 0.0000,  0.0000,  0.0000)
  75 N      3.137107    3.917362   23.981864    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:41:05  -3.37   +inf  -620.451467    3      1      
iter:   2  19:44:27  -3.87  -3.44  -620.409969    3      1      
iter:   3  19:47:50  -4.29  -3.22  -620.433009    2      1      
iter:   4  19:51:14  -4.51  -4.02  -620.429221    3      1      
iter:   5  19:54:39  -4.81  -4.17  -620.431136    2      1      
iter:   6  19:58:06  -4.94  -4.41  -620.431878    2      1      
iter:   7  20:01:32  -5.22  -4.46  -620.431422    2      1      
iter:   8  20:04:57  -5.60  -4.60  -620.431271    2      1      
iter:   9  20:08:15  -5.84  -4.75  -620.430776    2      1      
iter:  10  20:11:34  -6.27  -4.90  -620.430963    2      1      
iter:  11  20:14:54  -6.38  -5.03  -620.431038    2      1      
iter:  12  20:18:15  -6.65  -5.21  -620.431156    2      1      
iter:  13  20:21:32  -7.00  -5.19  -620.431096    2      1      
iter:  14  20:24:46  -7.28  -5.28  -620.431078    2      1      
iter:  15  20:28:01  -7.52  -5.36  -620.431003    2      1      

Converged after 15 iterations.

Dipole moment: (-36.891112, -37.043553, 0.884133) |e|*Ang

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

Kinetic:       +664.231759
Potential:     -823.791588
External:        +0.000000
XC:            -492.825218
Entropy (-ST):   -0.374722
Local:          +32.141405
--------------------------
Free energy:   -620.618364
Extrapolated:  -620.431003

Fermi level: -5.92284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.11335    0.19344
  0   298     -5.96167    0.13242
  0   299     -5.86271    0.07867
  0   300     -4.93338    0.00001

  1   297     -6.17229    0.41056
  1   298     -6.03204    0.33278
  1   299     -5.86123    0.15584
  1   300     -4.92895    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96346
  1 Ti   -0.00004   -0.00035   -3.02963
  2 Ti    0.00011   -0.00106    3.28975
  3 O    -2.35916   -0.00053   -1.02889
  4 O     2.35884   -0.00054   -1.02884
  5 O    -0.00085   -0.00890    0.70318
  6 O    -0.00035   -0.00027   -1.93947
  7 Ti    0.00228    0.01591    2.34693
  8 Ti    0.00030    0.09679   -0.40003
  9 O    -0.67511    0.00233   -0.07231
 10 O     0.66664    0.00586   -0.08295
 11 O    -0.01563    0.01127   -1.20358
 12 O    -0.00800   -0.05611    0.26054
 13 Ti   -0.00234    0.01169   -0.49613
 14 Ti   -0.00515   -0.02894   -0.54568
 15 O     0.00620    0.01574    0.09069
 16 O    -0.00951   -0.00703    0.10746
 17 O     0.00100    0.05147    0.97482
 18 O     0.00351    0.14609    0.77112
 19 Ti   -0.01089   -0.13844   -0.63367
 20 Ti   -0.08717   -1.02946   -1.77670
 21 O    -0.32987    0.17411    0.32490
 22 O     0.31773    0.17548    0.33730
 23 O    -0.01317    0.31850    0.17969
 24 O     0.00002    0.00060    1.96100
 25 Ti    0.00001    0.00114   -3.01635
 26 Ti    0.00014   -0.00005    3.28695
 27 O    -2.35862    0.00063   -1.02834
 28 O     2.35827    0.00068   -1.02832
 29 O    -0.00132    0.00123    0.68779
 30 O    -0.00020    0.00576   -1.93640
 31 Ti    0.00246    0.01306    2.37968
 32 Ti   -0.00091   -0.04973   -0.43092
 33 O    -0.71380   -0.00430   -0.05242
 34 O     0.70719   -0.00602   -0.06081
 35 O    -0.01727    0.01316   -1.19978
 36 O    -0.00405    0.02456    0.33097
 37 Ti    0.00283    0.02489   -0.54030
 38 Ti   -0.00204    0.00953   -0.54938
 39 O    -0.02855    0.00873    0.09302
 40 O     0.03784   -0.00390    0.09754
 41 O    -0.00569    0.01353    0.60624
 42 O    -0.00470    0.00441    0.78607
 43 Ti    0.09466   -0.50462   -0.93589
 44 Ti   -0.01606    0.04399   -1.28845
 45 O    -0.67765    1.12940    0.66206
 46 O     0.57664    0.92953    0.48679
 47 O     0.01678   -0.06867    0.66394
 48 O     0.00002    0.00002    1.96386
 49 Ti   -0.00007   -0.00129   -3.01909
 50 Ti    0.00012    0.00180    3.28772
 51 O    -2.35891   -0.00022   -1.02835
 52 O     2.35856   -0.00019   -1.02827
 53 O    -0.00151    0.01202    0.69966
 54 O    -0.00032   -0.00132   -1.93511
 55 Ti    0.00392   -0.02294    2.36737
 56 Ti   -0.00090   -0.04505   -0.49544
 57 O    -0.71800    0.01506   -0.03250
 58 O     0.70968    0.01342   -0.04499
 59 O    -0.01265    0.04138   -1.21721
 60 O     0.00519    0.01847    0.25911
 61 Ti   -0.00434   -0.04036   -0.46862
 62 Ti    0.00047    0.02877   -0.49021
 63 O     0.01521   -0.01582    0.07928
 64 O    -0.02378   -0.00914    0.08078
 65 O     0.01313   -0.02465    0.86010
 66 O     0.00364   -0.05318    0.75507
 67 Ti   -0.09535    0.52351   -0.91529
 68 Ti    0.09276    0.82679   -1.04116
 69 O    -0.62473   -1.08084    0.43615
 70 O     0.71393   -1.27180    0.59269
 71 O     0.03407   -0.21792    0.09561
 72 O    -0.03524   -0.38803    0.00427
 73 N     0.00019    0.33636    0.04108
 74 O     0.01153    0.00417    0.03711
 75 N    -0.01756    0.06072   -0.02266

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822506    2.153018   25.870582    ( 0.0000,  0.0000,  0.0000)
  73 N      2.948789    3.290237   25.784207    ( 0.0000,  0.0000,  0.0000)
  74 O      3.344647    5.139799   23.973679    ( 0.0000,  0.0000,  0.0000)
  75 N      3.133951    3.918786   23.980988    ( 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  21:06:24  -3.51   +inf  -620.411148    3      1      
iter:   2  21:09:47  -3.57  -3.07  -620.548202    3      1      
iter:   3  21:13:06  -4.22  -2.91  -620.441998    3      1      
iter:   4  21:16:25  -4.20  -3.65  -620.420772    3      1      
iter:   5  21:19:44  -4.92  -3.64  -620.427495    2      1      
iter:   6  21:23:05  -5.14  -4.02  -620.439090    2      1      
iter:   7  21:26:26  -5.09  -3.84  -620.430900    2      1      
iter:   8  21:29:45  -5.40  -4.46  -620.431735    2      1      
iter:   9  21:33:05  -5.71  -4.62  -620.431639    2      1      
iter:  10  21:36:25  -5.99  -4.69  -620.431747    2      1      
iter:  11  21:39:44  -6.32  -4.88  -620.431719    2      1      
iter:  12  21:43:04  -6.42  -5.01  -620.431506    2      1      
iter:  13  21:46:28  -6.77  -5.18  -620.431499    2      1      
iter:  14  21:49:47  -7.08  -5.21  -620.431657    2      1      
iter:  15  21:53:02  -7.21  -5.26  -620.431464    2      1      
iter:  16  21:56:17  -7.46  -5.27  -620.431582    2      1      

Converged after 16 iterations.

Dipole moment: (-36.890718, -37.040476, 0.876291) |e|*Ang

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

Kinetic:       +663.926331
Potential:     -823.556770
External:        +0.000000
XC:            -492.753002
Entropy (-ST):   -0.375306
Local:          +32.139513
--------------------------
Free energy:   -620.619235
Extrapolated:  -620.431582

Fermi level: -5.93023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.12060    0.19340
  0   298     -5.96841    0.13207
  0   299     -5.87064    0.07895
  0   300     -4.94370    0.00001

  1   297     -6.17956    0.41052
  1   298     -6.03887    0.33231
  1   299     -5.86915    0.15639
  1   300     -4.93940    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96323
  1 Ti   -0.00004   -0.00035   -3.02938
  2 Ti    0.00011   -0.00108    3.28933
  3 O    -2.35930   -0.00052   -1.02900
  4 O     2.35897   -0.00054   -1.02896
  5 O    -0.00085   -0.00891    0.70313
  6 O    -0.00035   -0.00028   -1.93953
  7 Ti    0.00228    0.01591    2.34732
  8 Ti    0.00030    0.09676   -0.39843
  9 O    -0.67486    0.00233   -0.07233
 10 O     0.66639    0.00586   -0.08298
 11 O    -0.01562    0.01122   -1.20378
 12 O    -0.00799   -0.05590    0.25898
 13 Ti   -0.00234    0.01167   -0.49347
 14 Ti   -0.00512   -0.02884   -0.54271
 15 O     0.00606    0.01570    0.09005
 16 O    -0.00936   -0.00710    0.10682
 17 O     0.00114    0.05151    0.97154
 18 O     0.00330    0.14572    0.76793
 19 Ti   -0.01091   -0.13763   -0.62978
 20 Ti   -0.08978   -1.02725   -1.77266
 21 O    -0.32953    0.17370    0.32454
 22 O     0.31745    0.17516    0.33697
 23 O    -0.01339    0.31777    0.17732
 24 O     0.00002    0.00060    1.96076
 25 Ti    0.00001    0.00114   -3.01612
 26 Ti    0.00014   -0.00006    3.28651
 27 O    -2.35874    0.00063   -1.02847
 28 O     2.35840    0.00068   -1.02845
 29 O    -0.00132    0.00123    0.68767
 30 O    -0.00020    0.00575   -1.93648
 31 Ti    0.00246    0.01295    2.38002
 32 Ti   -0.00091   -0.04972   -0.42922
 33 O    -0.71358   -0.00434   -0.05246
 34 O     0.70696   -0.00607   -0.06085
 35 O    -0.01726    0.01317   -1.20002
 36 O    -0.00404    0.02456    0.32927
 37 Ti    0.00274    0.02453   -0.53753
 38 Ti   -0.00203    0.00941   -0.54603
 39 O    -0.02872    0.00880    0.09250
 40 O     0.03798   -0.00383    0.09710
 41 O    -0.00570    0.01358    0.60405
 42 O    -0.00473    0.00442    0.78320
 43 Ti    0.09745   -0.50420   -0.93197
 44 Ti   -0.01812    0.04341   -1.29996
 45 O    -0.67758    1.13042    0.66420
 46 O     0.57405    0.92486    0.48400
 47 O     0.01651   -0.06769    0.66233
 48 O     0.00002    0.00002    1.96363
 49 Ti   -0.00007   -0.00129   -3.01885
 50 Ti    0.00012    0.00181    3.28731
 51 O    -2.35904   -0.00022   -1.02848
 52 O     2.35868   -0.00018   -1.02840
 53 O    -0.00151    0.01203    0.69961
 54 O    -0.00032   -0.00129   -1.93516
 55 Ti    0.00392   -0.02284    2.36773
 56 Ti   -0.00090   -0.04503   -0.49382
 57 O    -0.71779    0.01510   -0.03254
 58 O     0.70946    0.01347   -0.04502
 59 O    -0.01265    0.04140   -1.21738
 60 O     0.00520    0.01830    0.25761
 61 Ti   -0.00431   -0.04006   -0.46601
 62 Ti    0.00044    0.02866   -0.48736
 63 O     0.01512   -0.01575    0.07880
 64 O    -0.02367   -0.00905    0.08023
 65 O     0.01304   -0.02475    0.85680
 66 O     0.00383   -0.05304    0.75204
 67 Ti   -0.09762    0.52244   -0.91108
 68 Ti    0.09467    0.82486   -1.03667
 69 O    -0.62232   -1.07607    0.43449
 70 O     0.71428   -1.27198    0.59372
 71 O     0.03434   -0.21808    0.09447
 72 O    -0.00743   -0.09100   -0.02221
 73 N    -0.01593    0.06886    0.04556
 74 O    -0.00485   -0.00465    0.05769
 75 N    -0.00092    0.05787   -0.00915

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822263    2.150573   25.871019    ( 0.0000,  0.0000,  0.0000)
  73 N      2.939804    3.288585   25.784909    ( 0.0000,  0.0000,  0.0000)
  74 O      3.347018    5.140361   23.968245    ( 0.0000,  0.0000,  0.0000)
  75 N      3.129989    3.920459   23.979670    ( 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  22:42:09  -3.43   +inf  -620.442011    3      1      
iter:   2  22:45:29  -4.01  -3.67  -620.414817    3      1      
iter:   3  22:48:50  -4.39  -3.41  -620.432012    3      1      
iter:   4  22:52:09  -4.68  -4.29  -620.430511    2      1      
iter:   5  22:55:29  -4.82  -4.40  -620.430804    2      1      
iter:   6  22:58:49  -5.13  -4.54  -620.431163    2      1      
iter:   7  23:02:04  -5.55  -4.65  -620.430678    2      1      
iter:   8  23:05:19  -5.85  -4.74  -620.431040    2      1      
iter:   9  23:08:32  -6.24  -5.05  -620.430987    2      1      
iter:  10  23:11:45  -6.53  -5.10  -620.430899    2      1      
iter:  11  23:14:59  -6.73  -5.26  -620.430802    2      1      
iter:  12  23:18:13  -6.99  -5.25  -620.430923    2      1      
iter:  13  23:21:27  -7.29  -5.37  -620.430923    2      1      
iter:  14  23:24:41  -7.52  -5.41  -620.430995    2      1      

Converged after 14 iterations.

Dipole moment: (-36.891415, -37.041882, 0.879483) |e|*Ang

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

Kinetic:       +664.021800
Potential:     -823.640784
External:        +0.000000
XC:            -492.764839
Entropy (-ST):   -0.375558
Local:          +32.140607
--------------------------
Free energy:   -620.618774
Extrapolated:  -620.430995

Fermi level: -5.92714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.11759    0.19342
  0   298     -5.96479    0.13178
  0   299     -5.86794    0.07915
  0   300     -4.94280    0.00001

  1   297     -6.17657    0.41055
  1   298     -6.03535    0.33195
  1   299     -5.86642    0.15675
  1   300     -4.93862    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96350
  1 Ti   -0.00004   -0.00035   -3.02912
  2 Ti    0.00011   -0.00107    3.28985
  3 O    -2.35911   -0.00052   -1.02881
  4 O     2.35878   -0.00054   -1.02877
  5 O    -0.00085   -0.00890    0.70286
  6 O    -0.00035   -0.00028   -1.93974
  7 Ti    0.00228    0.01590    2.34700
  8 Ti    0.00030    0.09679   -0.39778
  9 O    -0.67466    0.00233   -0.07257
 10 O     0.66619    0.00586   -0.08321
 11 O    -0.01562    0.01121   -1.20455
 12 O    -0.00798   -0.05580    0.25736
 13 Ti   -0.00234    0.01176   -0.49121
 14 Ti   -0.00509   -0.02887   -0.54013
 15 O     0.00615    0.01564    0.08952
 16 O    -0.00946   -0.00719    0.10629
 17 O     0.00127    0.05122    0.96824
 18 O     0.00307    0.14524    0.76529
 19 Ti   -0.01102   -0.13761   -0.62953
 20 Ti   -0.09282   -1.02324   -1.77077
 21 O    -0.32890    0.17345    0.32426
 22 O     0.31687    0.17498    0.33678
 23 O    -0.01371    0.31684    0.17833
 24 O     0.00002    0.00060    1.96104
 25 Ti    0.00001    0.00116   -3.01581
 26 Ti    0.00014   -0.00006    3.28704
 27 O    -2.35856    0.00063   -1.02827
 28 O     2.35822    0.00068   -1.02825
 29 O    -0.00132    0.00123    0.68739
 30 O    -0.00020    0.00575   -1.93668
 31 Ti    0.00246    0.01304    2.37971
 32 Ti   -0.00091   -0.04971   -0.42845
 33 O    -0.71336   -0.00434   -0.05271
 34 O     0.70675   -0.00606   -0.06110
 35 O    -0.01727    0.01318   -1.20081
 36 O    -0.00403    0.02458    0.32740
 37 Ti    0.00265    0.02426   -0.53540
 38 Ti   -0.00204    0.00930   -0.54373
 39 O    -0.02871    0.00885    0.09191
 40 O     0.03795   -0.00377    0.09657
 41 O    -0.00569    0.01371    0.60136
 42 O    -0.00476    0.00450    0.78043
 43 Ti    0.10071   -0.50435   -0.93163
 44 Ti   -0.02079    0.03994   -1.32176
 45 O    -0.67665    1.12939    0.66564
 46 O     0.57006    0.91677    0.47945
 47 O     0.01635   -0.06748    0.66277
 48 O     0.00002    0.00002    1.96390
 49 Ti   -0.00007   -0.00131   -3.01855
 50 Ti    0.00012    0.00180    3.28782
 51 O    -2.35885   -0.00022   -1.02828
 52 O     2.35850   -0.00018   -1.02820
 53 O    -0.00151    0.01203    0.69934
 54 O    -0.00032   -0.00130   -1.93537
 55 Ti    0.00393   -0.02292    2.36743
 56 Ti   -0.00090   -0.04507   -0.49319
 57 O    -0.71757    0.01509   -0.03278
 58 O     0.70924    0.01346   -0.04526
 59 O    -0.01265    0.04138   -1.21812
 60 O     0.00520    0.01822    0.25605
 61 Ti   -0.00425   -0.03997   -0.46400
 62 Ti    0.00039    0.02872   -0.48496
 63 O     0.01520   -0.01571    0.07828
 64 O    -0.02376   -0.00899    0.07969
 65 O     0.01298   -0.02469    0.85385
 66 O     0.00402   -0.05285    0.74961
 67 Ti   -0.10021    0.52272   -0.91093
 68 Ti    0.09700    0.82149   -1.03507
 69 O    -0.61789   -1.06835    0.42907
 70 O     0.71308   -1.27036    0.59206
 71 O     0.03487   -0.21732    0.09504
 72 O    -0.00862   -0.05329   -0.03990
 73 N     0.04908    0.10180    0.05158
 74 O    -0.01902    0.00425    0.08717
 75 N     0.02610    0.03422   -0.02617

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822073    2.149370   25.871139    ( 0.0000,  0.0000,  0.0000)
  73 N      2.941639    3.290778   25.784921    ( 0.0000,  0.0000,  0.0000)
  74 O      3.346645    5.140435   23.969097    ( 0.0000,  0.0000,  0.0000)
  75 N      3.130533    3.920054   23.979712    ( 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  00:11:21  -4.00   +inf  -620.413483    3      1      
iter:   2  00:14:36  -3.33  -2.84  -620.661380    2      1      
iter:   3  00:17:55  -4.11  -2.75  -620.466841    3      1      
iter:   4  00:21:15  -3.75  -3.25  -620.406329    3      1      
iter:   5  00:24:35  -4.73  -3.16  -620.423404    2      1      
iter:   6  00:27:55  -5.02  -3.78  -620.439315    2      1      
iter:   7  00:31:11  -4.63  -3.77  -620.414569    2      1      
iter:   8  00:34:26  -4.98  -3.42  -620.433467    2      1      
iter:   9  00:37:40  -5.67  -4.17  -620.431538    2      1      
iter:  10  00:40:54  -5.94  -4.44  -620.430434    2      1      
iter:  11  00:44:17  -6.23  -4.80  -620.430798    2      1      
iter:  12  00:47:42  -6.61  -4.86  -620.430773    2      1      
iter:  13  00:51:05  -6.83  -4.92  -620.430617    2      1      
iter:  14  00:54:24  -7.02  -5.18  -620.430634    2      1      
iter:  15  00:57:41  -7.31  -5.34  -620.430593    2      1      
iter:  16  01:00:57  -7.57  -5.39  -620.430690    2      1      

Converged after 16 iterations.

Dipole moment: (-36.890171, -37.036114, 0.865301) |e|*Ang

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

Kinetic:       +663.565294
Potential:     -823.283416
External:        +0.000000
XC:            -492.662506
Entropy (-ST):   -0.375843
Local:          +32.137860
--------------------------
Free energy:   -620.618612
Extrapolated:  -620.430690

Fermi level: -5.94035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.13071    0.19340
  0   298     -5.97774    0.13164
  0   299     -5.88134    0.07924
  0   300     -4.95736    0.00001

  1   297     -6.18972    0.41053
  1   298     -6.04833    0.33176
  1   299     -5.87983    0.15695
  1   300     -4.95320    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96411
  1 Ti   -0.00004   -0.00035   -3.02874
  2 Ti    0.00011   -0.00108    3.28924
  3 O    -2.35912   -0.00052   -1.02872
  4 O     2.35879   -0.00054   -1.02867
  5 O    -0.00085   -0.00891    0.70277
  6 O    -0.00035   -0.00028   -1.93965
  7 Ti    0.00228    0.01594    2.34697
  8 Ti    0.00030    0.09668   -0.39711
  9 O    -0.67466    0.00233   -0.07271
 10 O     0.66619    0.00586   -0.08335
 11 O    -0.01563    0.01120   -1.20450
 12 O    -0.00797   -0.05577    0.25698
 13 Ti   -0.00234    0.01175   -0.48988
 14 Ti   -0.00511   -0.02893   -0.53831
 15 O     0.00646    0.01567    0.08923
 16 O    -0.00978   -0.00715    0.10601
 17 O     0.00126    0.05132    0.96739
 18 O     0.00314    0.14524    0.76394
 19 Ti   -0.01098   -0.13682   -0.62589
 20 Ti   -0.09237   -1.02503   -1.76806
 21 O    -0.32939    0.17341    0.32323
 22 O     0.31737    0.17489    0.33566
 23 O    -0.01389    0.31714    0.17466
 24 O     0.00002    0.00060    1.96166
 25 Ti    0.00001    0.00115   -3.01546
 26 Ti    0.00014   -0.00006    3.28642
 27 O    -2.35857    0.00063   -1.02819
 28 O     2.35822    0.00067   -1.02817
 29 O    -0.00132    0.00123    0.68729
 30 O    -0.00019    0.00575   -1.93661
 31 Ti    0.00246    0.01288    2.37959
 32 Ti   -0.00091   -0.04972   -0.42785
 33 O    -0.71335   -0.00437   -0.05292
 34 O     0.70674   -0.00609   -0.06131
 35 O    -0.01727    0.01317   -1.20081
 36 O    -0.00403    0.02453    0.32698
 37 Ti    0.00266    0.02359   -0.53427
 38 Ti   -0.00205    0.00922   -0.54172
 39 O    -0.02848    0.00887    0.09173
 40 O     0.03772   -0.00375    0.09636
 41 O    -0.00569    0.01374    0.60194
 42 O    -0.00475    0.00445    0.77910
 43 Ti    0.10010   -0.50524   -0.92804
 44 Ti   -0.02005    0.04141   -1.32391
 45 O    -0.67778    1.13044    0.66458
 46 O     0.57180    0.91929    0.47920
 47 O     0.01633   -0.06720    0.66046
 48 O     0.00002    0.00002    1.96451
 49 Ti   -0.00007   -0.00130   -3.01821
 50 Ti    0.00012    0.00182    3.28721
 51 O    -2.35886   -0.00021   -1.02820
 52 O     2.35851   -0.00018   -1.02812
 53 O    -0.00152    0.01204    0.69925
 54 O    -0.00032   -0.00130   -1.93528
 55 Ti    0.00393   -0.02280    2.36727
 56 Ti   -0.00090   -0.04494   -0.49253
 57 O    -0.71757    0.01512   -0.03300
 58 O     0.70924    0.01348   -0.04548
 59 O    -0.01266    0.04139   -1.21810
 60 O     0.00520    0.01824    0.25567
 61 Ti   -0.00426   -0.03935   -0.46281
 62 Ti    0.00037    0.02876   -0.48311
 63 O     0.01543   -0.01573    0.07809
 64 O    -0.02399   -0.00901    0.07952
 65 O     0.01302   -0.02476    0.85298
 66 O     0.00397   -0.05302    0.74827
 67 Ti   -0.09965    0.52293   -0.90810
 68 Ti    0.09655    0.82349   -1.03337
 69 O    -0.61933   -1.07052    0.42882
 70 O     0.71386   -1.27127    0.59126
 71 O     0.03478   -0.21786    0.09279
 72 O     0.02985    0.26768   -0.05956
 73 N    -0.00489   -0.21643    0.04911
 74 O    -0.01906   -0.02083    0.08116
 75 N     0.02465    0.06043    0.00982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822074    2.151909   25.870733    ( 0.0000,  0.0000,  0.0000)
  73 N      2.953201    3.295394   25.785154    ( 0.0000,  0.0000,  0.0000)
  74 O      3.343729    5.139945   23.975817    ( 0.0000,  0.0000,  0.0000)
  75 N      3.134902    3.918484   23.980984    ( 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  01:14:09  -3.17   +inf  -620.409757    3      1      
iter:   2  01:17:27  -3.17  -2.85  -620.657468    2      1      
iter:   3  01:20:55  -3.84  -2.75  -620.466515    3      1      
iter:   4  01:24:16  -3.74  -3.25  -620.411154    3      1      
iter:   5  01:27:36  -4.51  -3.33  -620.423234    2      1      
iter:   6  01:30:54  -4.73  -3.79  -620.442905    2      1      
iter:   7  01:34:15  -4.52  -3.63  -620.418483    2      1      
iter:   8  01:37:35  -5.01  -3.58  -620.432211    2      1      
iter:   9  01:40:50  -5.48  -4.18  -620.430521    2      1      
iter:  10  01:44:05  -5.71  -4.42  -620.429937    2      1      
iter:  11  01:47:20  -5.90  -4.69  -620.430248    2      1      
iter:  12  01:50:35  -6.29  -4.70  -620.430006    2      1      
iter:  13  01:53:57  -6.59  -4.88  -620.429867    2      1      
iter:  14  01:57:20  -6.84  -5.11  -620.429910    2      1      
iter:  15  02:00:44  -7.09  -5.20  -620.429853    2      1      
iter:  16  02:04:07  -7.44  -5.24  -620.430001    2      1      

Converged after 16 iterations.

Dipole moment: (-36.888362, -37.029393, 0.851396) |e|*Ang

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

Kinetic:       +663.099140
Potential:     -822.910302
External:        +0.000000
XC:            -492.570394
Entropy (-ST):   -0.375536
Local:          +32.139324
--------------------------
Free energy:   -620.617769
Extrapolated:  -620.430001

Fermi level: -5.95325

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.14355    0.19338
  0   298     -5.99122    0.13196
  0   299     -5.89378    0.07901
  0   300     -4.97218    0.00001

  1   297     -6.20255    0.41051
  1   298     -6.06171    0.33216
  1   299     -5.89230    0.15652
  1   300     -4.96791    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96451
  1 Ti   -0.00004   -0.00036   -3.02895
  2 Ti    0.00011   -0.00107    3.28884
  3 O    -2.35922   -0.00053   -1.02850
  4 O     2.35889   -0.00054   -1.02846
  5 O    -0.00085   -0.00890    0.70336
  6 O    -0.00035   -0.00027   -1.93939
  7 Ti    0.00228    0.01594    2.34703
  8 Ti    0.00030    0.09671   -0.39820
  9 O    -0.67490    0.00233   -0.07251
 10 O     0.66643    0.00586   -0.08315
 11 O    -0.01563    0.01122   -1.20395
 12 O    -0.00799   -0.05580    0.25889
 13 Ti   -0.00234    0.01170   -0.49215
 14 Ti   -0.00516   -0.02910   -0.54024
 15 O     0.00652    0.01574    0.08991
 16 O    -0.00984   -0.00705    0.10669
 17 O     0.00110    0.05172    0.97107
 18 O     0.00342    0.14588    0.76600
 19 Ti   -0.01082   -0.13631   -0.62526
 20 Ti   -0.08879   -1.03150   -1.76939
 21 O    -0.33056    0.17351    0.32238
 22 O     0.31851    0.17489    0.33466
 23 O    -0.01365    0.31888    0.17120
 24 O     0.00002    0.00060    1.96207
 25 Ti    0.00001    0.00115   -3.01568
 26 Ti    0.00014   -0.00006    3.28602
 27 O    -2.35866    0.00063   -1.02796
 28 O     2.35832    0.00068   -1.02794
 29 O    -0.00132    0.00123    0.68793
 30 O    -0.00020    0.00576   -1.93635
 31 Ti    0.00246    0.01293    2.37966
 32 Ti   -0.00091   -0.04973   -0.42910
 33 O    -0.71360   -0.00433   -0.05268
 34 O     0.70698   -0.00605   -0.06107
 35 O    -0.01727    0.01317   -1.20024
 36 O    -0.00404    0.02450    0.32921
 37 Ti    0.00278    0.02361   -0.53689
 38 Ti   -0.00205    0.00937   -0.54386
 39 O    -0.02823    0.00881    0.09240
 40 O     0.03750   -0.00382    0.09696
 41 O    -0.00569    0.01359    0.60504
 42 O    -0.00473    0.00441    0.78124
 43 Ti    0.09624   -0.50675   -0.92694
 44 Ti   -0.01653    0.04818   -1.30442
 45 O    -0.68013    1.13263    0.66294
 46 O     0.57783    0.93004    0.48451
 47 O     0.01651   -0.06721    0.65913
 48 O     0.00002    0.00001    1.96491
 49 Ti   -0.00007   -0.00129   -3.01842
 50 Ti    0.00012    0.00181    3.28680
 51 O    -2.35896   -0.00022   -1.02797
 52 O     2.35860   -0.00019   -1.02789
 53 O    -0.00151    0.01203    0.69984
 54 O    -0.00032   -0.00131   -1.93503
 55 Ti    0.00392   -0.02284    2.36733
 56 Ti   -0.00090   -0.04497   -0.49362
 57 O    -0.71780    0.01509   -0.03277
 58 O     0.70948    0.01345   -0.04526
 59 O    -0.01266    0.04140   -1.21758
 60 O     0.00520    0.01827    0.25749
 61 Ti   -0.00433   -0.03923   -0.46523
 62 Ti    0.00042    0.02887   -0.48482
 63 O     0.01559   -0.01579    0.07869
 64 O    -0.02416   -0.00909    0.08017
 65 O     0.01310   -0.02491    0.85631
 66 O     0.00373   -0.05346    0.75019
 67 Ti   -0.09641    0.52366   -0.90766
 68 Ti    0.09364    0.82910   -1.03525
 69 O    -0.62540   -1.08073    0.43473
 70 O     0.71598   -1.27401    0.59253
 71 O     0.03416   -0.21958    0.09073
 72 O     0.06816    0.52170   -0.04828
 73 N    -0.07584   -0.50854    0.04382
 74 O    -0.00068   -0.03174    0.03135
 75 N    -0.00541    0.09255    0.04597

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822266    2.151759   25.871079    ( 0.0000,  0.0000,  0.0000)
  73 N      2.945558    3.290864   25.784879    ( 0.0000,  0.0000,  0.0000)
  74 O      3.345670    5.140356   23.971019    ( 0.0000,  0.0000,  0.0000)
  75 N      3.131971    3.919518   23.980341    ( 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  03:13:35  -3.39   +inf  -620.545081    3      1      
iter:   2  03:16:57  -3.39  -2.91  -620.434564    4      1      
iter:   3  03:20:20  -3.89  -2.67  -620.449195    3      1      
iter:   4  03:23:44  -4.44  -3.51  -620.424580    3      1      
iter:   5  03:27:08  -4.54  -3.64  -620.430838    2      1      
iter:   6  03:30:29  -4.50  -4.05  -620.427563    3      1      
iter:   7  03:33:45  -4.63  -3.89  -620.437249    3      1      
iter:   8  03:37:06  -4.88  -3.89  -620.431122    2      1      
iter:   9  03:40:26  -5.30  -4.32  -620.431663    2      1      
iter:  10  03:43:45  -5.63  -4.43  -620.431379    2      1      
iter:  11  03:47:06  -5.80  -4.58  -620.430981    2      1      
iter:  12  03:50:26  -6.13  -4.69  -620.431068    2      1      
iter:  13  03:53:41  -6.36  -4.83  -620.431323    2      1      
iter:  14  03:56:56  -6.72  -5.03  -620.431167    2      1      
iter:  15  04:00:10  -6.87  -5.01  -620.431263    2      1      
iter:  16  04:03:23  -7.14  -5.28  -620.431376    2      1      
iter:  17  04:06:43  -7.26  -5.37  -620.431311    2      1      
iter:  18  04:10:06  -7.71  -5.55  -620.431346    2      1      

Converged after 18 iterations.

Dipole moment: (-36.890523, -37.038607, 0.871572) |e|*Ang

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

Kinetic:       +663.765022
Potential:     -823.438348
External:        +0.000000
XC:            -492.710278
Entropy (-ST):   -0.375589
Local:          +32.140053
--------------------------
Free energy:   -620.619140
Extrapolated:  -620.431346

Fermi level: -5.93454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.12491    0.19340
  0   298     -5.97230    0.13185
  0   299     -5.87526    0.07911
  0   300     -4.94984    0.00001

  1   297     -6.18389    0.41053
  1   298     -6.04284    0.33203
  1   299     -5.87375    0.15669
  1   300     -4.94561    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96372
  1 Ti   -0.00004   -0.00035   -3.02918
  2 Ti    0.00011   -0.00108    3.28953
  3 O    -2.35900   -0.00052   -1.02864
  4 O     2.35867   -0.00054   -1.02860
  5 O    -0.00085   -0.00891    0.70297
  6 O    -0.00035   -0.00029   -1.93956
  7 Ti    0.00228    0.01592    2.34707
  8 Ti    0.00030    0.09676   -0.39809
  9 O    -0.67470    0.00233   -0.07252
 10 O     0.66623    0.00586   -0.08316
 11 O    -0.01563    0.01123   -1.20443
 12 O    -0.00798   -0.05581    0.25776
 13 Ti   -0.00235    0.01176   -0.49176
 14 Ti   -0.00512   -0.02892   -0.54034
 15 O     0.00632    0.01568    0.08962
 16 O    -0.00964   -0.00714    0.10640
 17 O     0.00120    0.05135    0.96915
 18 O     0.00322    0.14545    0.76536
 19 Ti   -0.01095   -0.13726   -0.62878
 20 Ti   -0.09122   -1.02579   -1.77068
 21 O    -0.32940    0.17359    0.32329
 22 O     0.31737    0.17508    0.33574
 23 O    -0.01358    0.31761    0.17666
 24 O     0.00002    0.00060    1.96126
 25 Ti    0.00001    0.00115   -3.01591
 26 Ti    0.00014   -0.00006    3.28671
 27 O    -2.35845    0.00063   -1.02811
 28 O     2.35810    0.00068   -1.02808
 29 O    -0.00132    0.00123    0.68750
 30 O    -0.00020    0.00575   -1.93649
 31 Ti    0.00246    0.01298    2.37977
 32 Ti   -0.00091   -0.04972   -0.42883
 33 O    -0.71341   -0.00434   -0.05265
 34 O     0.70679   -0.00606   -0.06104
 35 O    -0.01727    0.01317   -1.20069
 36 O    -0.00404    0.02456    0.32794
 37 Ti    0.00270    0.02408   -0.53623
 38 Ti   -0.00204    0.00930   -0.54406
 39 O    -0.02850    0.00881    0.09198
 40 O     0.03775   -0.00381    0.09662
 41 O    -0.00568    0.01371    0.60238
 42 O    -0.00474    0.00444    0.78042
 43 Ti    0.09899   -0.50509   -0.93044
 44 Ti   -0.01937    0.04269   -1.31213
 45 O    -0.67754    1.12971    0.66409
 46 O     0.57264    0.92095    0.48109
 47 O     0.01643   -0.06762    0.66155
 48 O     0.00002    0.00002    1.96412
 49 Ti   -0.00007   -0.00129   -3.01865
 50 Ti    0.00012    0.00182    3.28750
 51 O    -2.35874   -0.00021   -1.02811
 52 O     2.35839   -0.00018   -1.02803
 53 O    -0.00151    0.01204    0.69945
 54 O    -0.00032   -0.00129   -1.93520
 55 Ti    0.00392   -0.02287    2.36747
 56 Ti   -0.00090   -0.04503   -0.49350
 57 O    -0.71762    0.01509   -0.03273
 58 O     0.70929    0.01346   -0.04522
 59 O    -0.01266    0.04138   -1.21802
 60 O     0.00520    0.01824    0.25643
 61 Ti   -0.00429   -0.03977   -0.46472
 62 Ti    0.00041    0.02877   -0.48513
 63 O     0.01538   -0.01572    0.07832
 64 O    -0.02394   -0.00901    0.07976
 65 O     0.01303   -0.02475    0.85468
 66 O     0.00392   -0.05304    0.74960
 67 Ti   -0.09866    0.52304   -0.91046
 68 Ti    0.09565    0.82400   -1.03586
 69 O    -0.62080   -1.07269    0.43059
 70 O     0.71406   -1.27109    0.59141
 71 O     0.03453   -0.21790    0.09361
 72 O     0.01124    0.07335   -0.03912
 73 N    -0.01741   -0.06746    0.05013
 74 O    -0.01346   -0.02001    0.06764
 75 N     0.01544    0.06300    0.00246

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822394    2.152322   25.871170    ( 0.0000,  0.0000,  0.0000)
  73 N      2.948023    3.290913   25.784687    ( 0.0000,  0.0000,  0.0000)
  74 O      3.344985    5.140437   23.972327    ( 0.0000,  0.0000,  0.0000)
  75 N      3.133026    3.919161   23.980941    ( 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  04:42:55  -4.58   +inf  -620.428683    3      1      
iter:   2  04:46:13  -5.16  -4.19  -620.437177    2      1      
iter:   3  04:49:34  -5.52  -3.97  -620.430794    2      1      
iter:   4  04:52:54  -5.77  -4.65  -620.431271    2      1      
iter:   5  04:56:14  -6.05  -4.95  -620.431461    2      1      
iter:   6  04:59:31  -6.20  -5.04  -620.431495    2      1      
iter:   7  05:02:45  -6.48  -5.19  -620.431489    2      1      
iter:   8  05:06:01  -6.87  -5.29  -620.431418    2      1      
iter:   9  05:09:15  -7.27  -5.54  -620.431386    2      1      
iter:  10  05:12:28  -7.61  -5.57  -620.431447    2      1      

Converged after 10 iterations.

Dipole moment: (-36.890402, -37.038692, 0.871252) |e|*Ang

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

Kinetic:       +663.746885
Potential:     -823.421352
External:        +0.000000
XC:            -492.710372
Entropy (-ST):   -0.375497
Local:          +32.141141
--------------------------
Free energy:   -620.619195
Extrapolated:  -620.431447

Fermi level: -5.93482

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.12520    0.19341
  0   298     -5.97270    0.13191
  0   299     -5.87543    0.07905
  0   300     -4.94856    0.00001

  1   297     -6.18418    0.41053
  1   298     -6.04322    0.33211
  1   299     -5.87393    0.15658
  1   300     -4.94429    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96365
  1 Ti   -0.00004   -0.00035   -3.02933
  2 Ti    0.00011   -0.00107    3.28938
  3 O    -2.35911   -0.00053   -1.02881
  4 O     2.35879   -0.00054   -1.02877
  5 O    -0.00085   -0.00890    0.70297
  6 O    -0.00035   -0.00028   -1.93963
  7 Ti    0.00228    0.01591    2.34699
  8 Ti    0.00030    0.09679   -0.39823
  9 O    -0.67479    0.00233   -0.07253
 10 O     0.66632    0.00586   -0.08317
 11 O    -0.01563    0.01122   -1.20429
 12 O    -0.00798   -0.05581    0.25822
 13 Ti   -0.00235    0.01175   -0.49208
 14 Ti   -0.00513   -0.02887   -0.54063
 15 O     0.00626    0.01568    0.08986
 16 O    -0.00957   -0.00713    0.10663
 17 O     0.00117    0.05148    0.97006
 18 O     0.00329    0.14557    0.76620
 19 Ti   -0.01091   -0.13725   -0.62874
 20 Ti   -0.09038   -1.02650   -1.77107
 21 O    -0.32960    0.17365    0.32373
 22 O     0.31754    0.17510    0.33615
 23 O    -0.01350    0.31772    0.17629
 24 O     0.00002    0.00060    1.96119
 25 Ti    0.00001    0.00115   -3.01604
 26 Ti    0.00014   -0.00005    3.28658
 27 O    -2.35856    0.00063   -1.02828
 28 O     2.35822    0.00068   -1.02825
 29 O    -0.00132    0.00123    0.68752
 30 O    -0.00020    0.00575   -1.93657
 31 Ti    0.00246    0.01304    2.37972
 32 Ti   -0.00091   -0.04972   -0.42900
 33 O    -0.71350   -0.00433   -0.05266
 34 O     0.70688   -0.00605   -0.06105
 35 O    -0.01727    0.01317   -1.20054
 36 O    -0.00404    0.02455    0.32844
 37 Ti    0.00273    0.02419   -0.53638
 38 Ti   -0.00204    0.00932   -0.54424
 39 O    -0.02851    0.00882    0.09228
 40 O     0.03777   -0.00381    0.09688
 41 O    -0.00570    0.01366    0.60345
 42 O    -0.00473    0.00442    0.78138
 43 Ti    0.09804   -0.50471   -0.93049
 44 Ti   -0.01866    0.04339   -1.30084
 45 O    -0.67804    1.13032    0.66395
 46 O     0.57400    0.92360    0.48273
 47 O     0.01643   -0.06764    0.66141
 48 O     0.00002    0.00002    1.96405
 49 Ti   -0.00007   -0.00130   -3.01878
 50 Ti    0.00012    0.00180    3.28736
 51 O    -2.35886   -0.00022   -1.02828
 52 O     2.35850   -0.00019   -1.02820
 53 O    -0.00151    0.01203    0.69946
 54 O    -0.00032   -0.00130   -1.93526
 55 Ti    0.00392   -0.02292    2.36742
 56 Ti   -0.00090   -0.04506   -0.49364
 57 O    -0.71770    0.01509   -0.03274
 58 O     0.70938    0.01345   -0.04522
 59 O    -0.01265    0.04139   -1.21788
 60 O     0.00520    0.01824    0.25686
 61 Ti   -0.00431   -0.03985   -0.46490
 62 Ti    0.00042    0.02873   -0.48541
 63 O     0.01535   -0.01575    0.07859
 64 O    -0.02391   -0.00904    0.08004
 65 O     0.01304   -0.02481    0.85549
 66 O     0.00385   -0.05307    0.75038
 67 Ti   -0.09795    0.52261   -0.91012
 68 Ti    0.09500    0.82461   -1.03572
 69 O    -0.62205   -1.07508    0.43244
 70 O     0.71445   -1.27181    0.59203
 71 O     0.03441   -0.21802    0.09359
 72 O     0.00866    0.04289   -0.03828
 73 N    -0.03125   -0.04616    0.05456
 74 O    -0.00955   -0.03085    0.06059
 75 N     0.00634    0.07882   -0.00657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822926    2.154480   25.871549    ( 0.0000,  0.0000,  0.0000)
  73 N      2.957753    3.290863   25.783859    ( 0.0000,  0.0000,  0.0000)
  74 O      3.342255    5.140665   23.977478    ( 0.0000,  0.0000,  0.0000)
  75 N      3.137227    3.917844   23.983284    ( 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  05:45:14  -3.40   +inf  -620.430264    3      1      
iter:   2  05:48:37  -4.04  -3.84  -620.435473    3      1      
iter:   3  05:52:00  -4.37  -3.99  -620.425745    3      1      
iter:   4  05:55:23  -4.61  -3.87  -620.431265    3      1      
iter:   5  05:58:47  -4.89  -4.43  -620.431514    2      1      
iter:   6  06:02:09  -5.05  -4.48  -620.431556    2      1      
iter:   7  06:05:27  -5.32  -4.64  -620.431503    2      1      
iter:   8  06:08:47  -5.69  -4.77  -620.431550    2      1      
iter:   9  06:12:06  -5.96  -4.89  -620.431150    2      1      
iter:  10  06:15:25  -6.46  -4.99  -620.431250    2      1      
iter:  11  06:18:45  -6.74  -5.06  -620.431231    2      1      
iter:  12  06:21:59  -6.81  -5.13  -620.431460    2      1      
iter:  13  06:25:14  -7.08  -5.23  -620.431352    1      1      
iter:  14  06:28:28  -7.41  -5.43  -620.431350    2      1      

Converged after 14 iterations.

Dipole moment: (-36.890012, -37.039449, 0.871194) |e|*Ang

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

Kinetic:       +663.759464
Potential:     -823.423034
External:        +0.000000
XC:            -492.721595
Entropy (-ST):   -0.375119
Local:          +32.141374
--------------------------
Free energy:   -620.618909
Extrapolated:  -620.431350

Fermi level: -5.93488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.12528    0.19341
  0   298     -5.97331    0.13220
  0   299     -5.87502    0.07882
  0   300     -4.94292    0.00001

  1   297     -6.18425    0.41053
  1   298     -6.04373    0.33249
  1   299     -5.87354    0.15613
  1   300     -4.93848    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96370
  1 Ti   -0.00004   -0.00035   -3.02941
  2 Ti    0.00011   -0.00107    3.28941
  3 O    -2.35914   -0.00053   -1.02879
  4 O     2.35881   -0.00054   -1.02875
  5 O    -0.00085   -0.00890    0.70318
  6 O    -0.00035   -0.00027   -1.93947
  7 Ti    0.00228    0.01592    2.34686
  8 Ti    0.00030    0.09676   -0.39940
  9 O    -0.67501    0.00233   -0.07237
 10 O     0.66654    0.00586   -0.08302
 11 O    -0.01563    0.01124   -1.20387
 12 O    -0.00799   -0.05590    0.25969
 13 Ti   -0.00234    0.01171   -0.49448
 14 Ti   -0.00516   -0.02912   -0.54347
 15 O     0.00630    0.01570    0.09038
 16 O    -0.00961   -0.00708    0.10715
 17 O     0.00101    0.05162    0.97306
 18 O     0.00356    0.14594    0.76850
 19 Ti   -0.01084   -0.13794   -0.62982
 20 Ti   -0.08689   -1.03003   -1.77325
 21 O    -0.33023    0.17385    0.32391
 22 O     0.31812    0.17525    0.33624
 23 O    -0.01313    0.31856    0.17657
 24 O     0.00002    0.00060    1.96124
 25 Ti    0.00001    0.00114   -3.01613
 26 Ti    0.00014   -0.00006    3.28660
 27 O    -2.35859    0.00063   -1.02825
 28 O     2.35824    0.00068   -1.02823
 29 O    -0.00132    0.00123    0.68777
 30 O    -0.00020    0.00576   -1.93641
 31 Ti    0.00246    0.01300    2.37954
 32 Ti   -0.00091   -0.04973   -0.43030
 33 O    -0.71371   -0.00431   -0.05250
 34 O     0.70710   -0.00603   -0.06089
 35 O    -0.01727    0.01316   -1.20011
 36 O    -0.00404    0.02455    0.33010
 37 Ti    0.00284    0.02398   -0.53917
 38 Ti   -0.00204    0.00953   -0.54708
 39 O    -0.02838    0.00879    0.09276
 40 O     0.03768   -0.00385    0.09728
 41 O    -0.00571    0.01361    0.60578
 42 O    -0.00469    0.00448    0.78355
 43 Ti    0.09437   -0.50488   -0.93144
 44 Ti   -0.01607    0.04563   -1.26822
 45 O    -0.67891    1.13035    0.66169
 46 O     0.57831    0.93163    0.48740
 47 O     0.01667   -0.06815    0.66122
 48 O     0.00002    0.00002    1.96410
 49 Ti   -0.00007   -0.00129   -3.01888
 50 Ti    0.00012    0.00181    3.28738
 51 O    -2.35888   -0.00022   -1.02826
 52 O     2.35853   -0.00019   -1.02818
 53 O    -0.00151    0.01202    0.69966
 54 O    -0.00032   -0.00132   -1.93511
 55 Ti    0.00392   -0.02290    2.36723
 56 Ti   -0.00089   -0.04502   -0.49481
 57 O    -0.71792    0.01507   -0.03258
 58 O     0.70959    0.01343   -0.04507
 59 O    -0.01266    0.04139   -1.21750
 60 O     0.00519    0.01829    0.25829
 61 Ti   -0.00437   -0.03958   -0.46743
 62 Ti    0.00046    0.02884   -0.48795
 63 O     0.01540   -0.01578    0.07905
 64 O    -0.02397   -0.00909    0.08054
 65 O     0.01314   -0.02486    0.85840
 66 O     0.00361   -0.05329    0.75269
 67 Ti   -0.09490    0.52334   -0.91114
 68 Ti    0.09230    0.82752   -1.03793
 69 O    -0.62663   -1.08308    0.43659
 70 O     0.71532   -1.27280    0.59172
 71 O     0.03386   -0.21841    0.09338
 72 O    -0.00820   -0.10543   -0.03406
 73 N    -0.03991    0.10647    0.07920
 74 O     0.00464   -0.06096    0.02810
 75 N    -0.01668    0.11387   -0.05086

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822630    2.152807   25.871272    ( 0.0000,  0.0000,  0.0000)
  73 N      2.950331    3.290225   25.784577    ( 0.0000,  0.0000,  0.0000)
  74 O      3.344202    5.140532   23.973796    ( 0.0000,  0.0000,  0.0000)
  75 N      3.134210    3.919092   23.981777    ( 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  07:19:20  -3.65   +inf  -620.440544    3      1      
iter:   2  07:22:40  -4.23  -3.75  -620.417912    2      1      
iter:   3  07:26:00  -4.62  -3.50  -620.432799    2      1      
iter:   4  07:29:19  -4.88  -4.32  -620.431232    3      1      
iter:   5  07:32:37  -5.11  -4.50  -620.431641    2      1      
iter:   6  07:35:52  -5.34  -4.61  -620.431612    2      1      
iter:   7  07:39:07  -5.71  -4.75  -620.431299    2      1      
iter:   8  07:42:22  -6.02  -4.83  -620.431653    2      1      
iter:   9  07:45:44  -6.52  -5.09  -620.431631    2      1      
iter:  10  07:49:07  -6.75  -5.13  -620.431503    2      1      
iter:  11  07:52:30  -6.96  -5.34  -620.431612    2      1      
iter:  12  07:55:55  -7.27  -5.40  -620.431496    2      1      
iter:  13  07:59:20  -7.64  -5.39  -620.431662    2      1      

Converged after 13 iterations.

Dipole moment: (-36.890510, -37.039858, 0.873869) |e|*Ang

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

Kinetic:       +663.843855
Potential:     -823.493877
External:        +0.000000
XC:            -492.734562
Entropy (-ST):   -0.375129
Local:          +32.140486
--------------------------
Free energy:   -620.619226
Extrapolated:  -620.431662

Fermi level: -5.93225

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.12277    0.19344
  0   298     -5.97046    0.13208
  0   299     -5.87254    0.07889
  0   300     -4.94428    0.00001

  1   297     -6.18174    0.41057
  1   298     -6.04093    0.33234
  1   299     -5.87105    0.15627
  1   300     -4.93995    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96382
  1 Ti   -0.00004   -0.00035   -3.02929
  2 Ti    0.00011   -0.00107    3.28972
  3 O    -2.35909   -0.00052   -1.02871
  4 O     2.35877   -0.00054   -1.02866
  5 O    -0.00085   -0.00890    0.70318
  6 O    -0.00035   -0.00027   -1.93963
  7 Ti    0.00228    0.01591    2.34698
  8 Ti    0.00030    0.09679   -0.39875
  9 O    -0.67486    0.00233   -0.07247
 10 O     0.66639    0.00586   -0.08312
 11 O    -0.01563    0.01123   -1.20421
 12 O    -0.00799   -0.05589    0.25866
 13 Ti   -0.00235    0.01173   -0.49363
 14 Ti   -0.00514   -0.02894   -0.54259
 15 O     0.00620    0.01567    0.08989
 16 O    -0.00951   -0.00711    0.10667
 17 O     0.00112    0.05148    0.97104
 18 O     0.00332    0.14568    0.76713
 19 Ti   -0.01090   -0.13767   -0.62965
 20 Ti   -0.08932   -1.02759   -1.77218
 21 O    -0.32974    0.17360    0.32412
 22 O     0.31766    0.17502    0.33655
 23 O    -0.01339    0.31797    0.17727
 24 O     0.00002    0.00060    1.96138
 25 Ti    0.00001    0.00114   -3.01599
 26 Ti    0.00014   -0.00006    3.28692
 27 O    -2.35855    0.00063   -1.02816
 28 O     2.35820    0.00068   -1.02814
 29 O    -0.00132    0.00123    0.68776
 30 O    -0.00020    0.00575   -1.93657
 31 Ti    0.00246    0.01303    2.37970
 32 Ti   -0.00091   -0.04972   -0.42953
 33 O    -0.71357   -0.00432   -0.05259
 34 O     0.70696   -0.00604   -0.06099
 35 O    -0.01727    0.01317   -1.20044
 36 O    -0.00404    0.02456    0.32899
 37 Ti    0.00276    0.02424   -0.53813
 38 Ti   -0.00204    0.00942   -0.54621
 39 O    -0.02855    0.00882    0.09226
 40 O     0.03782   -0.00381    0.09687
 41 O    -0.00569    0.01365    0.60364
 42 O    -0.00473    0.00449    0.78237
 43 Ti    0.09693   -0.50457   -0.93133
 44 Ti   -0.01832    0.04301   -1.29511
 45 O    -0.67788    1.13030    0.66405
 46 O     0.57477    0.92552    0.48442
 47 O     0.01654   -0.06764    0.66242
 48 O     0.00002    0.00002    1.96421
 49 Ti   -0.00007   -0.00129   -3.01873
 50 Ti    0.00012    0.00181    3.28769
 51 O    -2.35884   -0.00021   -1.02817
 52 O     2.35849   -0.00018   -1.02809
 53 O    -0.00151    0.01203    0.69966
 54 O    -0.00032   -0.00131   -1.93527
 55 Ti    0.00393   -0.02292    2.36740
 56 Ti   -0.00090   -0.04506   -0.49416
 57 O    -0.71778    0.01508   -0.03267
 58 O     0.70945    0.01344   -0.04516
 59 O    -0.01266    0.04138   -1.21780
 60 O     0.00519    0.01828    0.25731
 61 Ti   -0.00432   -0.03988   -0.46655
 62 Ti    0.00044    0.02874   -0.48727
 63 O     0.01528   -0.01576    0.07858
 64 O    -0.02383   -0.00907    0.08003
 65 O     0.01306   -0.02480    0.85647
 66 O     0.00380   -0.05313    0.75136
 67 Ti   -0.09705    0.52283   -0.91075
 68 Ti    0.09420    0.82538   -1.03671
 69 O    -0.62274   -1.07678    0.43393
 70 O     0.71424   -1.27178    0.59273
 71 O     0.03434   -0.21826    0.09437
 72 O    -0.00349   -0.04769   -0.03474
 73 N    -0.01959    0.03933    0.05219
 74 O    -0.00847   -0.02306    0.06190
 75 N     0.00300    0.06721   -0.01768

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822685    2.152815   25.871286    ( 0.0000,  0.0000,  0.0000)
  73 N      2.951328    3.290066   25.784571    ( 0.0000,  0.0000,  0.0000)
  74 O      3.343834    5.140543   23.974496    ( 0.0000,  0.0000,  0.0000)
  75 N      3.134742    3.919028   23.982066    ( 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  08:44:34  -5.27   +inf  -620.425640    2      1      
iter:   2  08:47:54  -5.27  -3.92  -620.444798    2      1      
iter:   3  08:51:17  -5.62  -3.65  -620.431748    2      1      
iter:   4  08:54:41  -6.23  -4.97  -620.431448    2      1      
iter:   5  08:58:05  -6.48  -5.17  -620.431549    2      1      
iter:   6  09:01:27  -6.86  -5.39  -620.431694    2      1      
iter:   7  09:04:47  -7.17  -5.36  -620.431596    2      1      
iter:   8  09:08:09  -7.53  -5.57  -620.431554    2      1      

Converged after 8 iterations.

Dipole moment: (-36.890448, -37.039801, 0.874081) |e|*Ang

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

Kinetic:       +663.846429
Potential:     -823.496233
External:        +0.000000
XC:            -492.735528
Entropy (-ST):   -0.375344
Local:          +32.141450
--------------------------
Free energy:   -620.619226
Extrapolated:  -620.431554

Fermi level: -5.93226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.12260    0.19340
  0   298     -5.97045    0.13208
  0   299     -5.87265    0.07894
  0   300     -4.94406    0.00001

  1   297     -6.18156    0.41051
  1   298     -6.04091    0.33232
  1   299     -5.87116    0.15637
  1   300     -4.93972    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96347
  1 Ti   -0.00004   -0.00035   -3.02951
  2 Ti    0.00011   -0.00107    3.28935
  3 O    -2.35907   -0.00053   -1.02893
  4 O     2.35874   -0.00054   -1.02888
  5 O    -0.00085   -0.00890    0.70288
  6 O    -0.00035   -0.00027   -1.93955
  7 Ti    0.00228    0.01591    2.34694
  8 Ti    0.00030    0.09676   -0.39889
  9 O    -0.67491    0.00233   -0.07252
 10 O     0.66643    0.00586   -0.08316
 11 O    -0.01562    0.01123   -1.20406
 12 O    -0.00799   -0.05593    0.25900
 13 Ti   -0.00235    0.01174   -0.49365
 14 Ti   -0.00515   -0.02895   -0.54236
 15 O     0.00628    0.01570    0.09012
 16 O    -0.00959   -0.00709    0.10689
 17 O     0.00111    0.05150    0.97168
 18 O     0.00337    0.14575    0.76771
 19 Ti   -0.01089   -0.13754   -0.63028
 20 Ti   -0.08897   -1.02795   -1.77295
 21 O    -0.32980    0.17374    0.32395
 22 O     0.31771    0.17513    0.33636
 23 O    -0.01335    0.31803    0.17689
 24 O     0.00002    0.00060    1.96099
 25 Ti    0.00001    0.00115   -3.01624
 26 Ti    0.00014   -0.00005    3.28653
 27 O    -2.35852    0.00063   -1.02839
 28 O     2.35818    0.00068   -1.02837
 29 O    -0.00132    0.00123    0.68745
 30 O    -0.00020    0.00575   -1.93649
 31 Ti    0.00246    0.01300    2.37964
 32 Ti   -0.00091   -0.04973   -0.42974
 33 O    -0.71361   -0.00432   -0.05265
 34 O     0.70700   -0.00605   -0.06104
 35 O    -0.01726    0.01317   -1.20030
 36 O    -0.00404    0.02456    0.32931
 37 Ti    0.00278    0.02431   -0.53798
 38 Ti   -0.00204    0.00939   -0.54600
 39 O    -0.02849    0.00881    0.09253
 40 O     0.03775   -0.00382    0.09712
 41 O    -0.00569    0.01363    0.60455
 42 O    -0.00471    0.00442    0.78286
 43 Ti    0.09650   -0.50485   -0.93219
 44 Ti   -0.01808    0.04291   -1.29264
 45 O    -0.67810    1.13045    0.66339
 46 O     0.57537    0.92653    0.48473
 47 O     0.01648   -0.06776    0.66192
 48 O     0.00002    0.00002    1.96386
 49 Ti   -0.00007   -0.00130   -3.01898
 50 Ti    0.00012    0.00181    3.28732
 51 O    -2.35881   -0.00022   -1.02840
 52 O     2.35846   -0.00019   -1.02832
 53 O    -0.00151    0.01203    0.69937
 54 O    -0.00032   -0.00131   -1.93519
 55 Ti    0.00392   -0.02288    2.36733
 56 Ti   -0.00090   -0.04502   -0.49431
 57 O    -0.71781    0.01508   -0.03274
 58 O     0.70949    0.01345   -0.04522
 59 O    -0.01265    0.04139   -1.21768
 60 O     0.00519    0.01832    0.25763
 61 Ti   -0.00433   -0.03994   -0.46642
 62 Ti    0.00045    0.02881   -0.48708
 63 O     0.01535   -0.01579    0.07882
 64 O    -0.02390   -0.00909    0.08027
 65 O     0.01306   -0.02474    0.85696
 66 O     0.00378   -0.05313    0.75181
 67 Ti   -0.09677    0.52294   -0.91166
 68 Ti    0.09396    0.82586   -1.03754
 69 O    -0.62340   -1.07782    0.43440
 70 O     0.71448   -1.27206    0.59246
 71 O     0.03423   -0.21823    0.09397
 72 O    -0.00151   -0.05642   -0.03511
 73 N    -0.02734    0.04861    0.05383
 74 O    -0.00456   -0.02044    0.06265
 75 N    -0.00541    0.06674   -0.01483

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822689    2.152481   25.871216    ( 0.0000,  0.0000,  0.0000)
  73 N      2.950887    3.289712   25.784715    ( 0.0000,  0.0000,  0.0000)
  74 O      3.343795    5.140561   23.974640    ( 0.0000,  0.0000,  0.0000)
  75 N      3.134712    3.919198   23.982137    ( 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  09:32:16  -5.78   +inf  -620.435114    2      1      
iter:   2  09:35:36  -5.83  -4.18  -620.425656    2      1      
iter:   3  09:38:55  -6.17  -3.91  -620.431887    2      1      
iter:   4  09:42:15  -6.93  -5.07  -620.431737    2      1      
iter:   5  09:45:28  -7.04  -5.29  -620.431612    2      1      
iter:   6  09:48:43  -7.61  -5.53  -620.431644    2      1      

Converged after 6 iterations.

Dipole moment: (-36.890496, -37.039984, 0.874777) |e|*Ang

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

Kinetic:       +663.861105
Potential:     -823.508365
External:        +0.000000
XC:            -492.738875
Entropy (-ST):   -0.375244
Local:          +32.142114
--------------------------
Free energy:   -620.619266
Extrapolated:  -620.431644

Fermi level: -5.93161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.12200    0.19341
  0   298     -5.96986    0.13211
  0   299     -5.87193    0.07890
  0   300     -4.94386    0.00001

  1   297     -6.18097    0.41053
  1   298     -6.04031    0.33237
  1   299     -5.87044    0.15630
  1   300     -4.93952    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96354
  1 Ti   -0.00004   -0.00035   -3.02943
  2 Ti    0.00011   -0.00107    3.28938
  3 O    -2.35926   -0.00053   -1.02885
  4 O     2.35893   -0.00054   -1.02881
  5 O    -0.00085   -0.00890    0.70326
  6 O    -0.00035   -0.00027   -1.93940
  7 Ti    0.00228    0.01591    2.34714
  8 Ti    0.00030    0.09676   -0.39894
  9 O    -0.67493    0.00233   -0.07225
 10 O     0.66645    0.00586   -0.08289
 11 O    -0.01562    0.01123   -1.20367
 12 O    -0.00799   -0.05593    0.25954
 13 Ti   -0.00234    0.01173   -0.49336
 14 Ti   -0.00515   -0.02896   -0.54226
 15 O     0.00623    0.01570    0.09046
 16 O    -0.00954   -0.00709    0.10723
 17 O     0.00109    0.05151    0.97248
 18 O     0.00339    0.14580    0.76867
 19 Ti   -0.01091   -0.13761   -0.63043
 20 Ti   -0.08889   -1.02812   -1.77317
 21 O    -0.32978    0.17376    0.32438
 22 O     0.31769    0.17517    0.33678
 23 O    -0.01338    0.31810    0.17720
 24 O     0.00002    0.00060    1.96105
 25 Ti    0.00001    0.00114   -3.01616
 26 Ti    0.00014   -0.00006    3.28657
 27 O    -2.35871    0.00063   -1.02831
 28 O     2.35837    0.00068   -1.02829
 29 O    -0.00132    0.00123    0.68783
 30 O    -0.00020    0.00575   -1.93634
 31 Ti    0.00246    0.01300    2.37984
 32 Ti   -0.00091   -0.04973   -0.42978
 33 O    -0.71363   -0.00432   -0.05238
 34 O     0.70702   -0.00604   -0.06077
 35 O    -0.01727    0.01317   -1.19990
 36 O    -0.00404    0.02456    0.32988
 37 Ti    0.00278    0.02445   -0.53758
 38 Ti   -0.00204    0.00941   -0.54588
 39 O    -0.02851    0.00880    0.09286
 40 O     0.03778   -0.00384    0.09744
 41 O    -0.00569    0.01361    0.60509
 42 O    -0.00472    0.00441    0.78382
 43 Ti    0.09646   -0.50493   -0.93248
 44 Ti   -0.01795    0.04261   -1.29298
 45 O    -0.67819    1.13045    0.66374
 46 O     0.57554    0.92678    0.48519
 47 O     0.01650   -0.06787    0.66215
 48 O     0.00002    0.00002    1.96393
 49 Ti   -0.00007   -0.00129   -3.01890
 50 Ti    0.00012    0.00181    3.28735
 51 O    -2.35900   -0.00022   -1.02832
 52 O     2.35865   -0.00018   -1.02824
 53 O    -0.00151    0.01203    0.69974
 54 O    -0.00032   -0.00131   -1.93504
 55 Ti    0.00392   -0.02289    2.36753
 56 Ti   -0.00089   -0.04502   -0.49435
 57 O    -0.71784    0.01508   -0.03246
 58 O     0.70951    0.01344   -0.04495
 59 O    -0.01265    0.04140   -1.21728
 60 O     0.00519    0.01833    0.25815
 61 Ti   -0.00432   -0.04006   -0.46601
 62 Ti    0.00044    0.02880   -0.48694
 63 O     0.01531   -0.01578    0.07915
 64 O    -0.02387   -0.00909    0.08062
 65 O     0.01308   -0.02475    0.85784
 66 O     0.00376   -0.05316    0.75279
 67 Ti   -0.09675    0.52307   -0.91209
 68 Ti    0.09395    0.82598   -1.03791
 69 O    -0.62336   -1.07797    0.43450
 70 O     0.71437   -1.27207    0.59258
 71 O     0.03425   -0.21820    0.09426
 72 O    -0.00439   -0.05703   -0.03556
 73 N    -0.02384    0.06056    0.05823
 74 O    -0.00476   -0.02031    0.06211
 75 N    -0.00501    0.06720   -0.02695

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822779    2.152071   25.871177    ( 0.0000,  0.0000,  0.0000)
  73 N      2.951279    3.289204   25.784836    ( 0.0000,  0.0000,  0.0000)
  74 O      3.343457    5.140699   23.975419    ( 0.0000,  0.0000,  0.0000)
  75 N      3.135087    3.919280   23.982469    ( 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  10:20:36  -5.40   +inf  -620.431128    2      1      
iter:   2  10:23:57  -6.08  -4.75  -620.432920    2      1      
iter:   3  10:27:21  -6.51  -4.60  -620.431717    2      1      
iter:   4  10:30:46  -6.64  -5.09  -620.431786    2      1      
iter:   5  10:34:08  -6.78  -5.25  -620.431766    2      1      
iter:   6  10:37:29  -7.04  -5.42  -620.431714    2      1      
iter:   7  10:40:49  -7.46  -5.58  -620.431752    2      1      

Converged after 7 iterations.

Dipole moment: (-36.890486, -37.040129, 0.875165) |e|*Ang

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

Kinetic:       +663.855853
Potential:     -823.503021
External:        +0.000000
XC:            -492.738197
Entropy (-ST):   -0.375089
Local:          +32.141158
--------------------------
Free energy:   -620.619297
Extrapolated:  -620.431752

Fermi level: -5.93117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.12160    0.19342
  0   298     -5.96958    0.13220
  0   299     -5.87134    0.07883
  0   300     -4.94361    0.00001

  1   297     -6.18057    0.41054
  1   298     -6.04001    0.33248
  1   299     -5.86986    0.15616
  1   300     -4.93927    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00015    1.96370
  1 Ti   -0.00004   -0.00035   -3.02933
  2 Ti    0.00011   -0.00107    3.28961
  3 O    -2.35910   -0.00053   -1.02879
  4 O     2.35878   -0.00054   -1.02875
  5 O    -0.00085   -0.00890    0.70313
  6 O    -0.00035   -0.00027   -1.93953
  7 Ti    0.00228    0.01591    2.34677
  8 Ti    0.00030    0.09679   -0.39934
  9 O    -0.67497    0.00233   -0.07246
 10 O     0.66650    0.00586   -0.08310
 11 O    -0.01563    0.01124   -1.20398
 12 O    -0.00799   -0.05595    0.25944
 13 Ti   -0.00234    0.01174   -0.49439
 14 Ti   -0.00515   -0.02894   -0.54330
 15 O     0.00621    0.01571    0.09030
 16 O    -0.00952   -0.00708    0.10707
 17 O     0.00108    0.05158    0.97266
 18 O     0.00341    0.14588    0.76868
 19 Ti   -0.01089   -0.13756   -0.63067
 20 Ti   -0.08857   -1.02854   -1.77336
 21 O    -0.32988    0.17380    0.32426
 22 O     0.31778    0.17521    0.33668
 23 O    -0.01327    0.31827    0.17737
 24 O     0.00002    0.00060    1.96124
 25 Ti    0.00001    0.00115   -3.01604
 26 Ti    0.00014   -0.00005    3.28681
 27 O    -2.35855    0.00063   -1.02825
 28 O     2.35821    0.00068   -1.02823
 29 O    -0.00132    0.00123    0.68771
 30 O    -0.00020    0.00576   -1.93646
 31 Ti    0.00246    0.01304    2.37949
 32 Ti   -0.00091   -0.04973   -0.43019
 33 O    -0.71368   -0.00431   -0.05257
 34 O     0.70707   -0.00604   -0.06097
 35 O    -0.01727    0.01317   -1.20022
 36 O    -0.00405    0.02456    0.32982
 37 Ti    0.00279    0.02441   -0.53871
 38 Ti   -0.00204    0.00940   -0.54699
 39 O    -0.02851    0.00880    0.09269
 40 O     0.03778   -0.00384    0.09727
 41 O    -0.00570    0.01357    0.60498
 42 O    -0.00471    0.00440    0.78386
 43 Ti    0.09610   -0.50488   -0.93247
 44 Ti   -0.01770    0.04313   -1.28746
 45 O    -0.67846    1.13079    0.66398
 46 O     0.57607    0.92780    0.48607
 47 O     0.01645   -0.06788    0.66255
 48 O     0.00002    0.00002    1.96409
 49 Ti   -0.00007   -0.00129   -3.01878
 50 Ti    0.00012    0.00180    3.28758
 51 O    -2.35885   -0.00022   -1.02826
 52 O     2.35849   -0.00019   -1.02818
 53 O    -0.00151    0.01202    0.69961
 54 O    -0.00032   -0.00131   -1.93516
 55 Ti    0.00393   -0.02292    2.36718
 56 Ti   -0.00090   -0.04505   -0.49476
 57 O    -0.71788    0.01508   -0.03266
 58 O     0.70956    0.01344   -0.04514
 59 O    -0.01266    0.04139   -1.21760
 60 O     0.00519    0.01834    0.25803
 61 Ti   -0.00434   -0.04003   -0.46714
 62 Ti    0.00045    0.02881   -0.48800
 63 O     0.01530   -0.01580    0.07897
 64 O    -0.02386   -0.00910    0.08042
 65 O     0.01307   -0.02476    0.85791
 66 O     0.00376   -0.05317    0.75272
 67 Ti   -0.09650    0.52292   -0.91197
 68 Ti    0.09370    0.82630   -1.03795
 69 O    -0.62400   -1.07896    0.43578
 70 O     0.71473   -1.27245    0.59323
 71 O     0.03416   -0.21838    0.09443
 72 O    -0.00579   -0.06365   -0.03477
 73 N    -0.02922    0.06477    0.05404
 74 O    -0.00059   -0.01369    0.05747
 75 N    -0.00911    0.05736   -0.02535

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.823433    2.148114   25.870517    ( 0.0000,  0.0000,  0.0000)
  73 N      2.953752    3.285110   25.786209    ( 0.0000,  0.0000,  0.0000)
  74 O      3.340808    5.142065   23.982332    ( 0.0000,  0.0000,  0.0000)
  75 N      3.137911    3.919853   23.985141    ( 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  11:19:12  -3.53   +inf  -620.414525    3      1      
iter:   2  11:22:31  -3.92  -3.32  -620.491104    2      1      
iter:   3  11:25:51  -4.47  -3.12  -620.435679    2      1      
iter:   4  11:29:12  -4.60  -3.99  -620.426805    2      1      
iter:   5  11:32:32  -5.07  -3.94  -620.433111    2      1      
iter:   6  11:35:53  -5.24  -4.34  -620.435033    2      1      
iter:   7  11:39:13  -5.51  -4.19  -620.432615    2      1      
iter:   8  11:42:33  -5.80  -4.58  -620.431846    2      1      
iter:   9  11:45:52  -5.95  -4.85  -620.432190    2      1      
iter:  10  11:49:13  -6.45  -4.96  -620.432093    2      1      
iter:  11  11:52:31  -6.71  -5.07  -620.432035    1      1      
iter:  12  11:55:54  -7.00  -5.26  -620.431996    2      1      
iter:  13  11:59:10  -7.37  -5.36  -620.432006    2      1      
iter:  14  12:02:24  -7.51  -5.51  -620.432040    2      1      

Converged after 14 iterations.

Dipole moment: (-36.890274, -37.040967, 0.876182) |e|*Ang

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

Kinetic:       +663.709369
Potential:     -823.387323
External:        +0.000000
XC:            -492.707702
Entropy (-ST):   -0.374580
Local:          +32.140907
--------------------------
Free energy:   -620.619329
Extrapolated:  -620.432040

Fermi level: -5.93025

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.12072    0.19343
  0   298     -5.96944    0.13261
  0   299     -5.86979    0.07851
  0   300     -4.94548    0.00001

  1   297     -6.17966    0.41054
  1   298     -6.03973    0.33301
  1   299     -5.86834    0.15554
  1   300     -4.94109    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96368
  1 Ti   -0.00004   -0.00035   -3.02945
  2 Ti    0.00011   -0.00108    3.28946
  3 O    -2.35932   -0.00053   -1.02879
  4 O     2.35900   -0.00054   -1.02875
  5 O    -0.00085   -0.00890    0.70353
  6 O    -0.00035   -0.00027   -1.93935
  7 Ti    0.00228    0.01593    2.34690
  8 Ti    0.00030    0.09673   -0.40052
  9 O    -0.67526    0.00233   -0.07223
 10 O     0.66679    0.00586   -0.08287
 11 O    -0.01563    0.01125   -1.20317
 12 O    -0.00801   -0.05616    0.26166
 13 Ti   -0.00233    0.01158   -0.49761
 14 Ti   -0.00519   -0.02918   -0.54702
 15 O     0.00617    0.01578    0.09104
 16 O    -0.00948   -0.00698    0.10782
 17 O     0.00092    0.05184    0.97724
 18 O     0.00362    0.14645    0.77242
 19 Ti   -0.01085   -0.13848   -0.63319
 20 Ti   -0.08546   -1.03363   -1.77753
 21 O    -0.33052    0.17415    0.32450
 22 O     0.31835    0.17547    0.33689
 23 O    -0.01291    0.31934    0.17760
 24 O     0.00002    0.00060    1.96122
 25 Ti    0.00001    0.00113   -3.01619
 26 Ti    0.00014   -0.00006    3.28663
 27 O    -2.35877    0.00063   -1.02825
 28 O     2.35843    0.00068   -1.02823
 29 O    -0.00132    0.00123    0.68817
 30 O    -0.00020    0.00576   -1.93629
 31 Ti    0.00246    0.01294    2.37957
 32 Ti   -0.00091   -0.04975   -0.43157
 33 O    -0.71398   -0.00430   -0.05236
 34 O     0.70737   -0.00603   -0.06075
 35 O    -0.01727    0.01316   -1.19939
 36 O    -0.00405    0.02454    0.33232
 37 Ti    0.00290    0.02475   -0.54208
 38 Ti   -0.00205    0.00969   -0.55062
 39 O    -0.02845    0.00871    0.09343
 40 O     0.03775   -0.00394    0.09792
 41 O    -0.00572    0.01340    0.60842
 42 O    -0.00465    0.00432    0.78761
 43 Ti    0.09291   -0.50513   -0.93503
 44 Ti   -0.01653    0.04455   -1.26046
 45 O    -0.68050    1.13236    0.66339
 46 O     0.58109    0.93632    0.49135
 47 O     0.01681   -0.06843    0.66277
 48 O     0.00002    0.00001    1.96408
 49 Ti   -0.00007   -0.00127   -3.01894
 50 Ti    0.00013    0.00181    3.28742
 51 O    -2.35906   -0.00022   -1.02826
 52 O     2.35871   -0.00019   -1.02818
 53 O    -0.00151    0.01202    0.70000
 54 O    -0.00032   -0.00132   -1.93499
 55 Ti    0.00392   -0.02284    2.36724
 56 Ti   -0.00089   -0.04497   -0.49593
 57 O    -0.71818    0.01507   -0.03245
 58 O     0.70986    0.01343   -0.04493
 59 O    -0.01266    0.04141   -1.21683
 60 O     0.00518    0.01852    0.26018
 61 Ti   -0.00436   -0.04007   -0.47004
 62 Ti    0.00048    0.02890   -0.49124
 63 O     0.01524   -0.01585    0.07966
 64 O    -0.02380   -0.00917    0.08117
 65 O     0.01315   -0.02470    0.86200
 66 O     0.00354   -0.05336    0.75630
 67 Ti   -0.09396    0.52380   -0.91487
 68 Ti    0.09165    0.83002   -1.04228
 69 O    -0.62739   -1.08598    0.43948
 70 O     0.71522   -1.27421    0.59365
 71 O     0.03387   -0.21887    0.09457
 72 O    -0.00930   -0.03545   -0.03394
 73 N    -0.04806    0.08658    0.04884
 74 O     0.00855   -0.03156    0.03664
 75 N    -0.02229    0.07550   -0.04629

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.824400    2.142207   25.870218    ( 0.0000,  0.0000,  0.0000)
  73 N      2.955462    3.278853   25.788101    ( 0.0000,  0.0000,  0.0000)
  74 O      3.337615    5.143906   23.991533    ( 0.0000,  0.0000,  0.0000)
  75 N      3.140820    3.920616   23.989047    ( 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  12:45:32  -3.28   +inf  -620.412219    3      1      
iter:   2  12:48:47  -3.73  -3.24  -620.506138    2      1      
iter:   3  12:52:02  -4.29  -3.04  -620.437002    3      1      
iter:   4  12:55:23  -4.45  -3.86  -620.425440    2      1      
iter:   5  12:58:43  -4.88  -3.84  -620.432526    2      1      
iter:   6  13:02:04  -5.02  -4.27  -620.435967    2      1      
iter:   7  13:05:27  -5.25  -4.05  -620.432577    2      1      
iter:   8  13:08:50  -5.55  -4.45  -620.431066    2      1      
iter:   9  13:12:14  -5.69  -4.62  -620.432203    2      1      
iter:  10  13:15:35  -6.17  -4.79  -620.431841    2      1      
iter:  11  13:18:55  -6.51  -4.94  -620.431791    2      1      
iter:  12  13:22:14  -6.76  -5.15  -620.431726    2      1      
iter:  13  13:25:35  -7.02  -5.24  -620.431749    2      1      
iter:  14  13:28:55  -7.26  -5.33  -620.431748    2      1      
iter:  15  13:32:14  -7.55  -5.41  -620.431873    2      1      

Converged after 15 iterations.

Dipole moment: (-36.890209, -37.042659, 0.878213) |e|*Ang

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

Kinetic:       +663.513294
Potential:     -823.232509
External:        +0.000000
XC:            -492.667281
Entropy (-ST):   -0.373686
Local:          +32.141465
--------------------------
Free energy:   -620.618716
Extrapolated:  -620.431873

Fermi level: -5.92822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.11889    0.19348
  0   298     -5.96847    0.13318
  0   299     -5.86680    0.07802
  0   300     -4.94630    0.00001

  1   297     -6.17781    0.41060
  1   298     -6.03859    0.33376
  1   299     -5.86539    0.15461
  1   300     -4.94185    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00013    1.96436
  1 Ti   -0.00004   -0.00036   -3.02937
  2 Ti    0.00011   -0.00107    3.28951
  3 O    -2.35938   -0.00053   -1.02863
  4 O     2.35905   -0.00054   -1.02858
  5 O    -0.00085   -0.00889    0.70391
  6 O    -0.00035   -0.00025   -1.93910
  7 Ti    0.00228    0.01587    2.34661
  8 Ti    0.00029    0.09671   -0.40274
  9 O    -0.67568    0.00231   -0.07211
 10 O     0.66721    0.00585   -0.08275
 11 O    -0.01563    0.01129   -1.20261
 12 O    -0.00803   -0.05645    0.26434
 13 Ti   -0.00234    0.01139   -0.50136
 14 Ti   -0.00522   -0.02934   -0.55075
 15 O     0.00624    0.01585    0.09214
 16 O    -0.00953   -0.00686    0.10891
 17 O     0.00075    0.05223    0.98284
 18 O     0.00389    0.14713    0.77714
 19 Ti   -0.01079   -0.13869   -0.63673
 20 Ti   -0.08187   -1.03897   -1.78181
 21 O    -0.33130    0.17466    0.32491
 22 O     0.31904    0.17593    0.33730
 23 O    -0.01236    0.32093    0.17822
 24 O     0.00002    0.00060    1.96193
 25 Ti    0.00001    0.00112   -3.01613
 26 Ti    0.00014   -0.00005    3.28670
 27 O    -2.35882    0.00064   -1.02808
 28 O     2.35848    0.00069   -1.02806
 29 O    -0.00132    0.00124    0.68863
 30 O    -0.00020    0.00577   -1.93603
 31 Ti    0.00247    0.01300    2.37926
 32 Ti   -0.00091   -0.04973   -0.43401
 33 O    -0.71440   -0.00426   -0.05224
 34 O     0.70779   -0.00599   -0.06063
 35 O    -0.01727    0.01316   -1.19873
 36 O    -0.00407    0.02457    0.33537
 37 Ti    0.00302    0.02527   -0.54586
 38 Ti   -0.00204    0.00986   -0.55478
 39 O    -0.02827    0.00865    0.09452
 40 O     0.03760   -0.00401    0.09896
 41 O    -0.00574    0.01315    0.61238
 42 O    -0.00461    0.00408    0.79238
 43 Ti    0.08906   -0.50519   -0.93770
 44 Ti   -0.01478    0.04696   -1.21321
 45 O    -0.68332    1.13499    0.66437
 46 O     0.58716    0.94649    0.49879
 47 O     0.01670   -0.06909    0.66316
 48 O     0.00002    0.00001    1.96477
 49 Ti   -0.00007   -0.00126   -3.01886
 50 Ti    0.00013    0.00180    3.28749
 51 O    -2.35911   -0.00022   -1.02808
 52 O     2.35876   -0.00019   -1.02800
 53 O    -0.00151    0.01201    0.70039
 54 O    -0.00032   -0.00134   -1.93474
 55 Ti    0.00392   -0.02285    2.36696
 56 Ti   -0.00089   -0.04497   -0.49812
 57 O    -0.71858    0.01504   -0.03231
 58 O     0.71026    0.01340   -0.04480
 59 O    -0.01266    0.04142   -1.21627
 60 O     0.00516    0.01872    0.26275
 61 Ti   -0.00443   -0.04027   -0.47356
 62 Ti    0.00056    0.02907   -0.49491
 63 O     0.01533   -0.01596    0.08063
 64 O    -0.02388   -0.00932    0.08216
 65 O     0.01319   -0.02460    0.86679
 66 O     0.00337   -0.05348    0.76056
 67 Ti   -0.09124    0.52365   -0.91741
 68 Ti    0.08914    0.83388   -1.04614
 69 O    -0.63267   -1.09513    0.44689
 70 O     0.71726   -1.27699    0.59625
 71 O     0.03331   -0.21973    0.09480
 72 O    -0.02323   -0.03709   -0.03698
 73 N    -0.05680    0.11364    0.06106
 74 O     0.00707   -0.07641    0.00539
 75 N    -0.01049    0.11879   -0.08561

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.823985    2.143713   25.870756    ( 0.0000,  0.0000,  0.0000)
  73 N      2.953801    3.281452   25.787509    ( 0.0000,  0.0000,  0.0000)
  74 O      3.339043    5.142527   23.987814    ( 0.0000,  0.0000,  0.0000)
  75 N      3.139146    3.920728   23.987337    ( 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  14:25:06  -3.99   +inf  -620.437093    3      1      
iter:   2  14:28:24  -4.67  -3.83  -620.425224    3      1      
iter:   3  14:31:43  -5.01  -3.78  -620.436968    3      1      
iter:   4  14:35:04  -5.17  -3.99  -620.432224    3      1      
iter:   5  14:38:22  -5.46  -4.56  -620.431710    2      1      
iter:   6  14:41:36  -5.51  -4.62  -620.431755    2      1      
iter:   7  14:44:50  -6.02  -4.69  -620.431895    2      1      
iter:   8  14:48:04  -6.12  -4.87  -620.432218    2      1      
iter:   9  14:51:19  -6.55  -5.03  -620.432069    2      1      
iter:  10  14:54:43  -6.76  -5.11  -620.432198    2      1      
iter:  11  14:58:06  -6.82  -5.15  -620.432010    2      1      
iter:  12  15:01:27  -7.10  -5.32  -620.432051    2      1      
iter:  13  15:04:48  -7.35  -5.46  -620.432084    2      1      
iter:  14  15:08:10  -7.67  -5.52  -620.432105    2      1      

Converged after 14 iterations.

Dipole moment: (-36.889970, -37.040274, 0.875754) |e|*Ang

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

Kinetic:       +663.566772
Potential:     -823.272341
External:        +0.000000
XC:            -492.679662
Entropy (-ST):   -0.374090
Local:          +32.140171
--------------------------
Free energy:   -620.619149
Extrapolated:  -620.432105

Fermi level: -5.93060

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.12112    0.19344
  0   298     -5.97051    0.13299
  0   299     -5.86958    0.07822
  0   300     -4.94925    0.00001

  1   297     -6.18003    0.41055
  1   298     -6.04067    0.33350
  1   299     -5.86816    0.15501
  1   300     -4.94483    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96378
  1 Ti   -0.00004   -0.00035   -3.02995
  2 Ti    0.00011   -0.00108    3.28934
  3 O    -2.35923   -0.00053   -1.02879
  4 O     2.35891   -0.00054   -1.02875
  5 O    -0.00085   -0.00889    0.70382
  6 O    -0.00035   -0.00026   -1.93908
  7 Ti    0.00228    0.01591    2.34680
  8 Ti    0.00029    0.09672   -0.40219
  9 O    -0.67549    0.00233   -0.07208
 10 O     0.66701    0.00586   -0.08272
 11 O    -0.01562    0.01127   -1.20286
 12 O    -0.00802   -0.05639    0.26322
 13 Ti   -0.00234    0.01146   -0.50055
 14 Ti   -0.00520   -0.02932   -0.55010
 15 O     0.00615    0.01577    0.09160
 16 O    -0.00945   -0.00695    0.10837
 17 O     0.00083    0.05206    0.98062
 18 O     0.00373    0.14682    0.77519
 19 Ti   -0.01082   -0.13832   -0.63573
 20 Ti   -0.08373   -1.03751   -1.78019
 21 O    -0.33108    0.17406    0.32467
 22 O     0.31887    0.17535    0.33703
 23 O    -0.01272    0.32046    0.17764
 24 O     0.00002    0.00060    1.96132
 25 Ti    0.00001    0.00111   -3.01671
 26 Ti    0.00014   -0.00006    3.28652
 27 O    -2.35868    0.00064   -1.02825
 28 O     2.35834    0.00068   -1.02823
 29 O    -0.00132    0.00123    0.68849
 30 O    -0.00020    0.00575   -1.93600
 31 Ti    0.00246    0.01295    2.37946
 32 Ti   -0.00091   -0.04974   -0.43337
 33 O    -0.71421   -0.00429   -0.05220
 34 O     0.70760   -0.00601   -0.06060
 35 O    -0.01727    0.01316   -1.19902
 36 O    -0.00407    0.02460    0.33419
 37 Ti    0.00295    0.02526   -0.54511
 38 Ti   -0.00204    0.00988   -0.55405
 39 O    -0.02841    0.00869    0.09392
 40 O     0.03772   -0.00396    0.09842
 41 O    -0.00571    0.01332    0.61045
 42 O    -0.00468    0.00438    0.79068
 43 Ti    0.09097   -0.50574   -0.93691
 44 Ti   -0.01568    0.04506   -1.24137
 45 O    -0.68224    1.13495    0.66554
 46 O     0.58436    0.94217    0.49604
 47 O     0.01638   -0.06820    0.66373
 48 O     0.00002    0.00001    1.96418
 49 Ti   -0.00007   -0.00126   -3.01945
 50 Ti    0.00013    0.00181    3.28731
 51 O    -2.35898   -0.00022   -1.02826
 52 O     2.35863   -0.00019   -1.02818
 53 O    -0.00151    0.01202    0.70029
 54 O    -0.00032   -0.00132   -1.93471
 55 Ti    0.00392   -0.02284    2.36716
 56 Ti   -0.00089   -0.04498   -0.49756
 57 O    -0.71840    0.01505   -0.03227
 58 O     0.71008    0.01341   -0.04476
 59 O    -0.01266    0.04142   -1.21649
 60 O     0.00517    0.01864    0.26172
 61 Ti   -0.00440   -0.04038   -0.47290
 62 Ti    0.00054    0.02898   -0.49427
 63 O     0.01526   -0.01590    0.08013
 64 O    -0.02380   -0.00925    0.08162
 65 O     0.01314   -0.02468    0.86512
 66 O     0.00349   -0.05357    0.75893
 67 Ti   -0.09280    0.52391   -0.91674
 68 Ti    0.09038    0.83298   -1.04499
 69 O    -0.63046   -1.09118    0.44554
 70 O     0.71693   -1.27632    0.59709
 71 O     0.03353   -0.22011    0.09489
 72 O    -0.00911    0.05115   -0.04652
 73 N    -0.06455    0.02922    0.06199
 74 O     0.01376   -0.00962    0.02546
 75 N    -0.02121    0.04730   -0.06474

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.823420    2.146291   25.871158    ( 0.0000,  0.0000,  0.0000)
  73 N      2.950252    3.284434   25.787622    ( 0.0000,  0.0000,  0.0000)
  74 O      3.341231    5.141392   23.983402    ( 0.0000,  0.0000,  0.0000)
  75 N      3.136290    3.920472   23.984508    ( 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  15:47:49  -3.76   +inf  -620.448685    2      1      
iter:   2  15:51:03  -4.24  -3.54  -620.412257    3      1      
iter:   3  15:54:18  -4.72  -3.27  -620.433833    3      1      
iter:   4  15:57:41  -5.07  -4.27  -620.431858    2      1      
iter:   5  16:01:05  -5.15  -4.37  -620.432005    2      1      
iter:   6  16:04:28  -5.50  -4.57  -620.432881    2      1      
iter:   7  16:07:48  -5.66  -4.66  -620.432071    2      1      
iter:   8  16:11:08  -6.11  -4.76  -620.432501    2      1      
iter:   9  16:14:30  -6.28  -5.02  -620.432402    2      1      
iter:  10  16:17:56  -6.58  -5.12  -620.432415    1      1      
iter:  11  16:21:16  -7.04  -5.26  -620.432400    2      1      
iter:  12  16:24:35  -7.29  -5.32  -620.432444    2      1      
iter:  13  16:27:54  -7.67  -5.39  -620.432365    2      1      

Converged after 13 iterations.

Dipole moment: (-36.890361, -37.040248, 0.877750) |e|*Ang

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

Kinetic:       +663.675050
Potential:     -823.361505
External:        +0.000000
XC:            -492.698698
Entropy (-ST):   -0.374558
Local:          +32.140067
--------------------------
Free energy:   -620.619644
Extrapolated:  -620.432365

Fermi level: -5.92890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   297     -6.11928    0.19341
  0   298     -5.96828    0.13271
  0   299     -5.86838    0.07848
  0   300     -4.95109    0.00001

  1   297     -6.17822    0.41052
  1   298     -6.03851    0.33313
  1   299     -5.86693    0.15550
  1   300     -4.94677    0.00002



Forces in eV/Ang:
  0 O    -0.00004   -0.00014    1.96354
  1 Ti   -0.00004   -0.00036   -3.02959
  2 Ti    0.00011   -0.00107    3.28948
  3 O    -2.35915   -0.00053   -1.02884
  4 O     2.35882   -0.00054   -1.02880
  5 O    -0.00085   -0.00889    0.70346
  6 O    -0.00035   -0.00026   -1.93913
  7 Ti    0.00228    0.01589    2.34646
  8 Ti    0.00029    0.09671   -0.40175
  9 O    -0.67532    0.00233   -0.07220
 10 O     0.66685    0.00586   -0.08284
 11 O    -0.01562    0.01126   -1.20324
 12 O    -0.00802   -0.05632    0.26207
 13 Ti   -0.00233    0.01152   -0.49854
 14 Ti   -0.00517   -0.02923   -0.54786
 15 O     0.00620    0.01578    0.09127
 16 O    -0.00950   -0.00697    0.10803
 17 O     0.00095    0.05187    0.97829
 18 O     0.00353    0.14656    0.77360
 19 Ti   -0.01086   -0.13776   -0.63502
 20 Ti   -0.08638   -1.03444   -1.77861
 21 O    -0.33059    0.17410    0.32469
 22 O     0.31843    0.17544    0.33710
 23 O    -0.01307    0.31985    0.17787
 24 O     0.00002    0.00060    1.96107
 25 Ti    0.00001    0.00113   -3.01634
 26 Ti    0.00014   -0.00005    3.28667
 27 O    -2.35860    0.00064   -1.02830
 28 O     2.35826    0.00068   -1.02828
 29 O    -0.00132    0.00123    0.68811
 30 O    -0.00020    0.00576   -1.93606
 31 Ti    0.00247    0.01299    2.37911
 32 Ti   -0.00091   -0.04973   -0.43284
 33 O    -0.71403   -0.00430   -0.05234
 34 O     0.70742   -0.00602   -0.06074
 35 O    -0.01726    0.01316   -1.19939
 36 O    -0.00406    0.02460    0.33278
 37 Ti    0.00287    0.02508   -0.54293
 38 Ti   -0.00204    0.00965   -0.55193
 39 O    -0.02847    0.00871    0.09362
 40 O     0.03776   -0.00393    0.09818
 41 O    -0.00570    0.01336    0.60852
 42 O    -0.00473    0.00428    0.78886
 43 Ti    0.09378   -0.50602   -0.93643
 44 Ti   -0.01687    0.04525   -1.26875
 45 O    -0.68123    1.13424    0.66636
 46 O     0.58082    0.93570    0.49163
 47 O     0.01627   -0.06825    0.66381
 48 O     0.00002    0.00002    1.96394
 49 Ti   -0.00007   -0.00128   -3.01907
 50 Ti    0.00012    0.00181    3.28745
 51 O    -2.35889   -0.00022   -1.02830
 52 O     2.35854   -0.00019   -1.02822
 53 O    -0.00151    0.01202    0.69994
 54 O    -0.00032   -0.00132   -1.93477
 55 Ti    0.00393   -0.02285    2.36680
 56 Ti   -0.00090   -0.04497   -0.49713
 57 O    -0.71822    0.01506   -0.03242
 58 O     0.70990    0.01342   -0.04491
 59 O    -0.01265    0.04141   -1.21685
 60 O     0.00517    0.01860    0.26058
 61 Ti   -0.00436   -0.04031   -0.47100
 62 Ti    0.00050    0.02905   -0.49229
 63 O     0.01526   -0.01588    0.07984
 64 O    -0.02380   -0.00922    0.08129
 65 O     0.01308   -0.02457    0.86287
 66 O     0.00365   -0.05336    0.75724
 67 Ti   -0.09496    0.52383   -0.91626
 68 Ti    0.09228    0.83053   -1.04325
 69 O    -0.62723   -1.08534    0.44172
 70 O     0.71618   -1.27544    0.59658
 71 O     0.03395   -0.21951    0.09505
 72 O    -0.00434    0.05161   -0.03909
 73 N    -0.04343    0.00538    0.03765
 74 O     0.01170    0.00502    0.03440
 75 N    -0.01744    0.03695   -0.01809

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.274951    1.487881   16.604086    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.263897    0.025267   17.770087    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.016953    1.516693   18.153888    ( 0.0000,  0.0000,  0.0000)
  15 O      1.284309    0.018330   17.968556    ( 0.0000,  0.0000,  0.0000)
  16 O      5.247631    0.010774   17.960583    ( 0.0000,  0.0000,  0.0000)
  17 O      3.254325    1.502864   19.247040    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.029733    1.514285   20.000406    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.028566   -0.033093   21.537524    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.243939    1.516340   21.114939    ( 0.0000,  0.0000,  0.0000)
  21 O      4.492974   -0.026171   21.378954    ( 0.0000,  0.0000,  0.0000)
  22 O      1.999473   -0.026405   21.382909    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.036740    1.455956   22.634412    ( 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      3.273460    4.471018   16.598387    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.261625    3.069322   17.997148    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.017674    4.498350   18.164547    ( 0.0000,  0.0000,  0.0000)
  39 O      1.273925    2.991146   17.973897    ( 0.0000,  0.0000,  0.0000)
  40 O      5.252599    2.989149   17.968635    ( 0.0000,  0.0000,  0.0000)
  41 O      3.263360    4.501163   19.151911    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.028117    4.498005   20.010938    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.032198    2.946010   21.559024    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.243175    4.487547   21.956313    ( 0.0000,  0.0000,  0.0000)
  45 O      4.504168    2.923933   21.480023    ( 0.0000,  0.0000,  0.0000)
  46 O      1.986221    2.917212   21.482176    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.029909    4.457521   22.624506    ( 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      3.271333    7.476370   16.598052    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.264554    5.910401   17.911847    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.013836    7.478634   18.146832    ( 0.0000,  0.0000,  0.0000)
  63 O      1.271417    5.983623   17.957489    ( 0.0000,  0.0000,  0.0000)
  64 O      5.256478    5.981586   17.953986    ( 0.0000,  0.0000,  0.0000)
  65 O      3.252136    7.451163   19.206669    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.031069    7.454837   19.991784    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.029693    5.939107   21.559407    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.251722    7.427607   21.039742    ( 0.0000,  0.0000,  0.0000)
  69 O      4.505846    6.029167   21.503642    ( 0.0000,  0.0000,  0.0000)
  70 O      1.988280    6.027645   21.488377    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.035632    7.457224   22.637056    ( 0.0000,  0.0000,  0.0000)
  72 O      2.822337    2.151394   25.871884    ( 0.0000,  0.0000,  0.0000)
  73 N      2.943557    3.290161   25.787752    ( 0.0000,  0.0000,  0.0000)
  74 O      3.345440    5.139299   23.974829    ( 0.0000,  0.0000,  0.0000)
  75 N      3.130853    3.919933   23.979123    ( 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  17:33:31  -3.19   +inf  -620.473988    2      1      
iter:   2  17:36:52  -3.63  -3.20  -620.405758    3      1      
iter:   3  17:40:12  -4.12  -2.92  -620.437578    3      1      
