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

User:   hao@node050.cluster
Date:   Sat May 15 11:27:52 2021
Arch:   x86_64
Pid:    76102
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: -660564.172200

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: 86.96 MiB
  Calculator: 672.44 MiB
    Density: 17.56 MiB
      Arrays: 3.77 MiB
      Localized functions: 12.34 MiB
      Mixer: 1.45 MiB
    Hamiltonian: 3.37 MiB
      Arrays: 2.47 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.91 MiB
    Wavefunctions: 651.51 MiB
      Arrays psit_nG: 522.07 MiB
      Eigensolver: 125.65 MiB
      Projections: 1.88 MiB
      Projectors: 1.91 MiB

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

Number of atoms: 75
Number of atomic orbitals: 516
Number of bands in calculation: 360
Bands to converge: occupied states only
Number of valence electrons: 592

... initialized

Initializing position-dependent things.

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

                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O   NO                
                                  
          OTi   N   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.279237    1.607825   24.216203    ( 0.0000,  0.0000,  0.0000)
  73 N      3.277889    1.341637   25.376550    ( 0.0000,  0.0000,  0.0000)
  74 O      3.250881    2.920444   24.900944    ( 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  11:30:40  +0.72   +inf  -731.852484    2      1      
iter:   2  11:32:45  -0.14  -0.89  -691.515930    3      1      
iter:   3  11:35:10  +0.88  -0.93  -641.433991    35     1      
iter:   4  11:37:39  +0.31  -1.17  -616.912040    34     1      
iter:   5  11:40:10  -0.18  -1.28  -612.261471    4      1      
iter:   6  11:42:41  +0.04  -1.34  -646.196128    34     1      
iter:   7  11:45:13  -0.33  -1.15  -642.472177    4      1      
iter:   8  11:47:44  -0.61  -1.19  -616.407614    4      1      
iter:   9  11:50:17  -0.36  -1.33  -614.485547    28     1      
iter:  10  11:52:47  -0.92  -1.49  -620.101055    3      1      
iter:  11  11:55:18  -0.42  -1.54  -622.979563    29     1      
iter:  12  11:57:50  -0.93  -1.57  -619.484774    34     1      
iter:  13  12:00:21  -0.98  -1.61  -618.792375    4      1      
iter:  14  12:02:52  -0.87  -1.64  -619.837230    5      1      
iter:  15  12:05:21  -1.09  -1.62  -618.958477    4      1      
iter:  16  12:07:51  -1.45  -1.59  -619.981236    5      1      
iter:  17  12:10:21  -1.35  -1.84  -615.544921    6      1      
iter:  18  12:12:50  -0.79  -1.88  -611.874295    35     1      
iter:  19  12:15:19  -1.53  -1.97  -613.680846    5      1      
iter:  20  12:17:48  -1.52  -2.02  -612.600765    5      1      
iter:  21  12:20:18  -0.39  -2.12  -619.262011    35     1      
iter:  22  12:22:44  -1.10  -1.70  -612.669997    4      1      
iter:  23  12:25:07  -1.31  -2.00  -612.325688    4      1      
iter:  24  12:27:37  -1.71  -2.13  -612.444600    4      1      
iter:  25  12:30:07  -2.47  -2.19  -612.498555    2      1      
iter:  26  12:32:36  -2.07  -2.21  -612.747821    3      1      
iter:  27  12:35:06  -2.52  -2.37  -612.503852    4      1      
iter:  28  12:37:36  -2.28  -2.46  -612.183931    4      1      
iter:  29  12:40:06  -2.28  -2.55  -612.193110    3      1      
iter:  30  12:42:37  -2.43  -2.63  -612.174638    3      1      
iter:  31  12:45:07  -2.29  -2.60  -612.228721    3      1      
iter:  32  12:47:38  -2.47  -2.42  -612.215856    4      1      
iter:  33  12:50:09  -2.90  -2.71  -612.228812    4      1      
iter:  34  12:52:40  -3.09  -2.75  -612.244331    3      1      
iter:  35  12:55:11  -3.05  -2.78  -612.235721    3      1      
iter:  36  12:57:42  -3.19  -3.02  -612.228259    3      1      
iter:  37  13:00:11  -3.41  -3.10  -612.251916    3      1      
iter:  38  13:02:41  -3.58  -3.17  -612.237551    3      1      
iter:  39  13:05:05  -3.64  -3.35  -612.242252    3      1      
iter:  40  13:07:30  -3.85  -3.46  -612.245157    3      1      
iter:  41  13:09:59  -3.99  -3.54  -612.245237    2      1      
iter:  42  13:12:28  -4.03  -3.58  -612.246507    3      1      
iter:  43  13:14:58  -4.19  -3.76  -612.245720    2      1      
iter:  44  13:17:27  -4.29  -3.79  -612.247408    2      1      
iter:  45  13:19:56  -4.46  -3.85  -612.246289    2      1      
iter:  46  13:22:25  -4.58  -3.88  -612.247747    3      1      
iter:  47  13:24:54  -4.64  -4.10  -612.247654    3      1      
iter:  48  13:27:23  -4.77  -4.24  -612.247662    2      1      
iter:  49  13:29:53  -4.86  -4.28  -612.247870    2      1      
iter:  50  13:32:22  -5.01  -4.33  -612.246818    3      1      
iter:  51  13:34:51  -5.15  -4.48  -612.247664    2      1      
iter:  52  13:37:21  -5.26  -4.65  -612.247398    2      1      
iter:  53  13:39:50  -5.41  -4.77  -612.247521    2      1      
iter:  54  13:42:19  -5.51  -4.83  -612.247547    2      1      
iter:  55  13:44:48  -5.68  -4.88  -612.247510    2      1      
iter:  56  13:47:16  -5.79  -5.00  -612.247489    2      1      
iter:  57  13:49:36  -5.90  -5.12  -612.247671    2      1      
iter:  58  13:52:06  -6.03  -5.17  -612.247532    2      1      
iter:  59  13:54:35  -6.12  -5.22  -612.247646    2      1      
iter:  60  13:57:04  -6.24  -5.30  -612.247610    2      1      
iter:  61  13:59:33  -6.36  -5.44  -612.247584    2      1      
iter:  62  14:02:01  -6.52  -5.48  -612.247584    1      1      
iter:  63  14:04:31  -6.65  -5.52  -612.247602    2      1      
iter:  64  14:07:00  -6.78  -5.73  -612.247606    2      1      
iter:  65  14:09:29  -6.87  -5.87  -612.247599    1      1      
iter:  66  14:11:58  -7.01  -6.13  -612.247605    2      1      
iter:  67  14:14:27  -7.13  -6.18  -612.247598    2      1      
iter:  68  14:16:55  -7.25  -6.22  -612.247602    2      1      
iter:  69  14:19:25  -7.37  -6.37  -612.247600    2      1      
iter:  70  14:21:54  -7.51  -6.46  -612.247600    1      1      

Converged after 70 iterations.

Dipole moment: (-48.278482, -51.532734, 0.839445) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +649.893309
Potential:     -806.958289
External:        +0.000000
XC:            -486.611438
Entropy (-ST):   -0.291835
Local:          +31.574736
--------------------------
Free energy:   -612.393518
Extrapolated:  -612.247600

Fermi level: -5.95255

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.15935    0.19728
  0   295     -6.12508    0.18863
  0   296     -5.82825    0.04976
  0   297     -5.47393    0.00184

  1   294     -6.21167    0.41346
  1   295     -6.15832    0.39410
  1   296     -5.82286    0.09542
  1   297     -5.46133    0.00325



Forces in eV/Ang:
  0 O    -0.00005    0.00199    2.00300
  1 Ti   -0.00011    0.00561   -3.10462
  2 Ti    0.00011   -0.00184    3.25486
  3 O    -2.37507   -0.00035   -1.01949
  4 O     2.37483   -0.00036   -1.01944
  5 O    -0.00012   -0.00242    0.79048
  6 O    -0.00037    0.00602   -1.88359
  7 Ti    0.00324    0.00368    2.32742
  8 Ti   -0.00194    0.07437   -0.72110
  9 O    -0.73929    0.00297   -0.02801
 10 O     0.73360    0.00975   -0.03920
 11 O    -0.01058    0.02959   -1.07212
 12 O    -0.00190   -0.05791    0.57897
 13 Ti   -0.00080    0.02032   -0.94565
 14 Ti    0.00013   -0.05949   -1.02536
 15 O    -0.02704   -0.02922    0.20642
 16 O     0.03341   -0.01735    0.19422
 17 O     0.00952    0.05198    1.31562
 18 O     0.01204    0.12206    1.19164
 19 Ti    0.00054   -0.01959   -1.06052
 20 Ti    0.00232   -1.43279   -1.59481
 21 O    -0.27514   -0.01679    0.18778
 22 O     0.27350   -0.00790    0.16868
 23 O    -0.00930    0.38345    0.28270
 24 O     0.00001    0.00212    2.00458
 25 Ti   -0.00001   -0.01347   -3.09742
 26 Ti    0.00013   -0.00029    3.25157
 27 O    -2.37401    0.00148   -1.01859
 28 O     2.37379    0.00151   -1.01860
 29 O    -0.00068    0.00864    0.81565
 30 O    -0.00037    0.00449   -1.88039
 31 Ti    0.00206    0.00376    2.34298
 32 Ti   -0.00372   -0.02740   -0.75675
 33 O    -0.78239    0.03182    0.00394
 34 O     0.77901    0.02873   -0.00287
 35 O    -0.01168    0.04096   -1.05005
 36 O    -0.00059   -0.00911    0.68384
 37 Ti   -0.00253    0.05667   -0.95750
 38 Ti    0.00154    0.01063   -1.12083
 39 O     0.01297   -0.00439    0.18920
 40 O    -0.00009   -0.00228    0.18783
 41 O    -0.00246   -0.01059    0.94560
 42 O    -0.00305   -0.02958    1.29483
 43 Ti    0.00630   -0.54430   -1.23282
 44 Ti   -0.00080   -0.09276   -2.95501
 45 O    -0.88362    1.58312    0.95075
 46 O     0.88655    1.59123    0.95492
 47 O     0.01110    0.03059    0.77127
 48 O     0.00006   -0.00189    2.00478
 49 Ti   -0.00016    0.00557   -3.10406
 50 Ti    0.00014    0.00282    3.25427
 51 O    -2.37353   -0.00095   -1.01838
 52 O     2.37328   -0.00092   -1.01827
 53 O    -0.00125    0.01274    0.81461
 54 O    -0.00042   -0.00274   -1.88298
 55 Ti    0.00544   -0.00142    2.34216
 56 Ti   -0.00427   -0.04600   -0.75106
 57 O    -0.78979    0.02365    0.01557
 58 O     0.78326    0.02082    0.00108
 59 O    -0.00866    0.04805   -1.07525
 60 O     0.00427    0.02957    0.57280
 61 Ti   -0.00958   -0.06891   -0.98036
 62 Ti   -0.00582    0.05901   -1.03505
 63 O     0.00042   -0.02505    0.19623
 64 O     0.00587   -0.00801    0.18403
 65 O     0.01091   -0.04419    1.33864
 66 O     0.00105   -0.18497    1.18566
 67 Ti    0.00882    0.65034   -1.19434
 68 Ti    0.02572    1.42595   -1.53987
 69 O    -0.97400   -1.61103    1.04148
 70 O     0.96743   -1.64079    1.06109
 71 O     0.00398   -0.42703    0.23538
 72 N    -0.00688    0.04105    0.00179
 73 N     0.00809    0.15257    0.09462
 74 O    -0.00053   -0.08073   -0.10758

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.279131    1.608595   24.216171    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278025    1.342799   25.377235    ( 0.0000,  0.0000,  0.0000)
  74 O      3.250983    2.917874   24.901377    ( 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  14:42:17  -4.34   +inf  -612.254880    3      1      
iter:   2  14:44:47  -4.92  -3.97  -612.240795    2      1      
iter:   3  14:47:17  -5.26  -3.90  -612.248875    3      1      
iter:   4  14:49:46  -5.21  -4.38  -612.248155    3      1      
iter:   5  14:52:15  -5.74  -4.43  -612.248568    2      1      
iter:   6  14:54:44  -5.68  -4.59  -612.247897    2      1      
iter:   7  14:57:14  -5.81  -4.69  -612.247813    2      1      
iter:   8  14:59:43  -6.13  -4.86  -612.247906    2      1      
iter:   9  15:02:12  -6.58  -4.92  -612.248167    2      1      
iter:  10  15:04:42  -6.84  -5.12  -612.247936    2      1      
iter:  11  15:07:11  -7.10  -5.25  -612.248182    2      1      
iter:  12  15:09:40  -7.38  -5.31  -612.248007    2      1      
iter:  13  15:12:09  -7.58  -5.40  -612.248019    2      1      

Converged after 13 iterations.

Dipole moment: (-48.278535, -51.532534, 0.845650) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +649.996925
Potential:     -807.024241
External:        +0.000000
XC:            -486.650313
Entropy (-ST):   -0.291681
Local:          +31.575450
--------------------------
Free energy:   -612.393860
Extrapolated:  -612.248019

Fermi level: -5.94681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.15366    0.19729
  0   295     -6.11978    0.18875
  0   296     -5.82244    0.04973
  0   297     -5.46886    0.00185

  1   294     -6.20592    0.41346
  1   295     -6.15284    0.39422
  1   296     -5.81682    0.09519
  1   297     -5.45634    0.00327



Forces in eV/Ang:
  0 O    -0.00005    0.00199    2.00272
  1 Ti   -0.00011    0.00562   -3.10528
  2 Ti    0.00011   -0.00185    3.25459
  3 O    -2.37520   -0.00035   -1.01972
  4 O     2.37497   -0.00036   -1.01967
  5 O    -0.00011   -0.00242    0.79067
  6 O    -0.00037    0.00602   -1.88327
  7 Ti    0.00324    0.00369    2.32716
  8 Ti   -0.00194    0.07434   -0.72220
  9 O    -0.73939    0.00298   -0.02782
 10 O     0.73371    0.00976   -0.03902
 11 O    -0.01058    0.02959   -1.07145
 12 O    -0.00190   -0.05804    0.58007
 13 Ti   -0.00080    0.02023   -0.94669
 14 Ti    0.00013   -0.05955   -1.02703
 15 O    -0.02722   -0.02917    0.20700
 16 O     0.03359   -0.01731    0.19480
 17 O     0.00952    0.05180    1.31729
 18 O     0.01204    0.12209    1.19369
 19 Ti    0.00056   -0.02016   -1.06204
 20 Ti    0.00230   -1.43322   -1.59737
 21 O    -0.27489   -0.01628    0.18886
 22 O     0.27325   -0.00741    0.16973
 23 O    -0.00931    0.38391    0.28483
 24 O     0.00001    0.00212    2.00431
 25 Ti   -0.00001   -0.01348   -3.09809
 26 Ti    0.00013   -0.00029    3.25129
 27 O    -2.37415    0.00148   -1.01882
 28 O     2.37392    0.00151   -1.01883
 29 O    -0.00068    0.00864    0.81582
 30 O    -0.00037    0.00449   -1.88007
 31 Ti    0.00206    0.00372    2.34269
 32 Ti   -0.00372   -0.02742   -0.75789
 33 O    -0.78248    0.03182    0.00411
 34 O     0.77910    0.02873   -0.00271
 35 O    -0.01168    0.04096   -1.04941
 36 O    -0.00060   -0.00913    0.68491
 37 Ti   -0.00253    0.05725   -0.95826
 38 Ti    0.00154    0.01067   -1.12250
 39 O     0.01279   -0.00446    0.18974
 40 O     0.00009   -0.00235    0.18836
 41 O    -0.00246   -0.01065    0.94579
 42 O    -0.00305   -0.02979    1.29673
 43 Ti    0.00630   -0.54469   -1.23530
 44 Ti   -0.00079   -0.08820   -2.96215
 45 O    -0.88287    1.58184    0.95303
 46 O     0.88580    1.58999    0.95722
 47 O     0.01113    0.02983    0.77367
 48 O     0.00006   -0.00189    2.00451
 49 Ti   -0.00016    0.00557   -3.10473
 50 Ti    0.00014    0.00283    3.25400
 51 O    -2.37366   -0.00096   -1.01861
 52 O     2.37341   -0.00092   -1.01850
 53 O    -0.00125    0.01274    0.81479
 54 O    -0.00042   -0.00274   -1.88266
 55 Ti    0.00544   -0.00140    2.34186
 56 Ti   -0.00427   -0.04597   -0.75216
 57 O    -0.78989    0.02365    0.01573
 58 O     0.78336    0.02082    0.00124
 59 O    -0.00866    0.04807   -1.07462
 60 O     0.00427    0.02973    0.57385
 61 Ti   -0.00958   -0.06929   -0.98101
 62 Ti   -0.00582    0.05906   -1.03663
 63 O     0.00022   -0.02505    0.19674
 64 O     0.00607   -0.00801    0.18454
 65 O     0.01091   -0.04399    1.33986
 66 O     0.00104   -0.18489    1.18755
 67 Ti    0.00882    0.65138   -1.19616
 68 Ti    0.02571    1.42507   -1.54061
 69 O    -0.97317   -1.61011    1.04226
 70 O     0.96661   -1.63986    1.06188
 71 O     0.00398   -0.42676    0.23656
 72 N    -0.00581   -0.01803   -0.00361
 73 N     0.00826    0.12426    0.08266
 74 O     0.00251   -0.01153   -0.09568

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278718    1.610654   24.215929    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278580    1.346905   25.379750    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251456    2.908536   24.903584    ( 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  15:44:22  -3.27   +inf  -612.276460    3      1      
iter:   2  15:46:51  -3.84  -3.43  -612.227402    3      1      
iter:   3  15:49:21  -4.16  -3.35  -612.254065    3      1      
iter:   4  15:51:49  -4.12  -3.82  -612.243373    3      1      
iter:   5  15:54:19  -4.55  -3.82  -612.253246    3      1      
iter:   6  15:56:48  -4.51  -3.93  -612.248705    3      1      
iter:   7  15:59:17  -4.73  -4.21  -612.245555    2      1      
iter:   8  16:01:47  -5.00  -4.19  -612.247838    2      1      
iter:   9  16:04:17  -5.46  -4.44  -612.247912    2      1      
iter:  10  16:06:46  -5.72  -4.58  -612.248343    2      1      
iter:  11  16:09:15  -6.08  -4.65  -612.248198    2      1      
iter:  12  16:11:37  -6.53  -4.90  -612.248375    2      1      
iter:  13  16:14:04  -6.51  -4.96  -612.248090    2      1      
iter:  14  16:16:33  -7.16  -5.13  -612.248212    2      1      
iter:  15  16:19:02  -7.37  -5.21  -612.248085    2      1      
iter:  16  16:21:31  -7.42  -5.30  -612.248213    2      1      

Converged after 16 iterations.

Dipole moment: (-48.278746, -51.532017, 0.866992) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.359415
Potential:     -807.252994
External:        +0.000000
XC:            -486.784122
Entropy (-ST):   -0.290511
Local:          +31.574743
--------------------------
Free energy:   -612.393469
Extrapolated:  -612.248213

Fermi level: -5.92662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.13407    0.19742
  0   295     -6.10125    0.18922
  0   296     -5.80161    0.04949
  0   297     -5.45095    0.00189

  1   294     -6.18618    0.41359
  1   295     -6.13378    0.39472
  1   296     -5.79514    0.09409
  1   297     -5.43869    0.00335



Forces in eV/Ang:
  0 O    -0.00005    0.00200    2.00307
  1 Ti   -0.00011    0.00562   -3.10598
  2 Ti    0.00011   -0.00185    3.25493
  3 O    -2.37558   -0.00035   -1.01947
  4 O     2.37535   -0.00036   -1.01942
  5 O    -0.00011   -0.00241    0.79174
  6 O    -0.00037    0.00604   -1.88250
  7 Ti    0.00324    0.00365    2.32594
  8 Ti   -0.00194    0.07434   -0.72582
  9 O    -0.73983    0.00297   -0.02750
 10 O     0.73414    0.00975   -0.03870
 11 O    -0.01058    0.02963   -1.06973
 12 O    -0.00191   -0.05849    0.58324
 13 Ti   -0.00079    0.01985   -0.95166
 14 Ti    0.00014   -0.05956   -1.03437
 15 O    -0.02779   -0.02911    0.20807
 16 O     0.03416   -0.01726    0.19586
 17 O     0.00952    0.05142    1.32208
 18 O     0.01203    0.12238    1.19936
 19 Ti    0.00062   -0.02278   -1.06873
 20 Ti    0.00220   -1.43345   -1.60654
 21 O    -0.27385   -0.01503    0.19092
 22 O     0.27220   -0.00627    0.17170
 23 O    -0.00932    0.38557    0.29224
 24 O     0.00001    0.00213    2.00467
 25 Ti   -0.00001   -0.01351   -3.09879
 26 Ti    0.00013   -0.00029    3.25164
 27 O    -2.37452    0.00148   -1.01857
 28 O     2.37429    0.00151   -1.01858
 29 O    -0.00068    0.00864    0.81690
 30 O    -0.00037    0.00450   -1.87928
 31 Ti    0.00206    0.00373    2.34145
 32 Ti   -0.00372   -0.02742   -0.76149
 33 O    -0.78291    0.03185    0.00445
 34 O     0.77953    0.02876   -0.00237
 35 O    -0.01168    0.04099   -1.04763
 36 O    -0.00060   -0.00921    0.68797
 37 Ti   -0.00253    0.05901   -0.96236
 38 Ti    0.00154    0.01091   -1.12958
 39 O     0.01233   -0.00461    0.19074
 40 O     0.00055   -0.00251    0.18936
 41 O    -0.00246   -0.01082    0.94693
 42 O    -0.00307   -0.03034    1.30254
 43 Ti    0.00630   -0.54453   -1.24420
 44 Ti   -0.00069   -0.07476   -2.98220
 45 O    -0.88129    1.57908    0.95964
 46 O     0.88424    1.58735    0.96392
 47 O     0.01120    0.02763    0.78130
 48 O     0.00006   -0.00190    2.00487
 49 Ti   -0.00016    0.00560   -3.10541
 50 Ti    0.00014    0.00282    3.25435
 51 O    -2.37403   -0.00096   -1.01835
 52 O     2.37378   -0.00092   -1.01825
 53 O    -0.00125    0.01272    0.81586
 54 O    -0.00042   -0.00277   -1.88188
 55 Ti    0.00544   -0.00137    2.34065
 56 Ti   -0.00427   -0.04600   -0.75572
 57 O    -0.79030    0.02362    0.01608
 58 O     0.78378    0.02080    0.00159
 59 O    -0.00866    0.04808   -1.07291
 60 O     0.00426    0.03014    0.57689
 61 Ti   -0.00958   -0.07032   -0.98480
 62 Ti   -0.00581    0.05897   -1.04361
 63 O    -0.00034   -0.02503    0.19770
 64 O     0.00663   -0.00799    0.18549
 65 O     0.01091   -0.04365    1.34345
 66 O     0.00102   -0.18493    1.19294
 67 Ti    0.00879    0.65397   -1.20368
 68 Ti    0.02566    1.42104   -1.54518
 69 O    -0.97090   -1.60819    1.04340
 70 O     0.96440   -1.63792    1.06303
 71 O     0.00398   -0.42615    0.24006
 72 N    -0.00314   -0.16524   -0.01178
 73 N     0.00415    0.07007    0.03672
 74 O     0.00867    0.19044   -0.02677

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278604    1.608853   24.215627    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278746    1.347387   25.379956    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251757    2.907759   24.906181    ( 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  22:24:10  -4.46   +inf  -612.244465    2      1      
iter:   2  22:26:39  -5.05  -4.13  -612.254144    3      1      
iter:   3  22:29:10  -5.44  -4.07  -612.248598    2      1      
iter:   4  22:31:39  -5.42  -4.54  -612.247906    2      1      
iter:   5  22:34:10  -5.66  -4.67  -612.248933    2      1      
iter:   6  22:36:40  -5.94  -4.77  -612.248789    2      1      
iter:   7  22:39:10  -6.18  -4.81  -612.248450    2      1      
iter:   8  22:41:40  -6.28  -5.21  -612.248319    2      1      
iter:   9  22:44:10  -6.50  -5.34  -612.248313    2      1      
iter:  10  22:46:39  -6.84  -5.43  -612.248385    2      1      
iter:  11  22:49:10  -7.00  -5.48  -612.248296    2      1      
iter:  12  22:51:36  -7.22  -5.55  -612.248460    2      1      
iter:  13  22:54:02  -7.57  -5.54  -612.248370    2      1      

Converged after 13 iterations.

Dipole moment: (-48.278784, -51.534200, 0.870889) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.326044
Potential:     -807.227900
External:        +0.000000
XC:            -486.775468
Entropy (-ST):   -0.290336
Local:          +31.574122
--------------------------
Free energy:   -612.393538
Extrapolated:  -612.248370

Fermi level: -5.92290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.13048    0.19745
  0   295     -6.09777    0.18928
  0   296     -5.79779    0.04944
  0   297     -5.44800    0.00191

  1   294     -6.18258    0.41362
  1   295     -6.13024    0.39479
  1   296     -5.79114    0.09387
  1   297     -5.43580    0.00338



Forces in eV/Ang:
  0 O    -0.00005    0.00200    2.00348
  1 Ti   -0.00011    0.00562   -3.10578
  2 Ti    0.00011   -0.00185    3.25510
  3 O    -2.37577   -0.00035   -1.01944
  4 O     2.37554   -0.00036   -1.01939
  5 O    -0.00011   -0.00241    0.79210
  6 O    -0.00037    0.00603   -1.88230
  7 Ti    0.00324    0.00366    2.32618
  8 Ti   -0.00194    0.07431   -0.72624
  9 O    -0.73986    0.00298   -0.02723
 10 O     0.73417    0.00975   -0.03842
 11 O    -0.01058    0.02963   -1.06910
 12 O    -0.00191   -0.05857    0.58417
 13 Ti   -0.00079    0.01978   -0.95251
 14 Ti    0.00014   -0.05959   -1.03569
 15 O    -0.02792   -0.02910    0.20839
 16 O     0.03429   -0.01725    0.19618
 17 O     0.00951    0.05127    1.32349
 18 O     0.01202    0.12227    1.20067
 19 Ti    0.00064   -0.02319   -1.07077
 20 Ti    0.00215   -1.43294   -1.61079
 21 O    -0.27378   -0.01496    0.19151
 22 O     0.27214   -0.00625    0.17220
 23 O    -0.00935    0.38472    0.29196
 24 O     0.00001    0.00212    2.00506
 25 Ti   -0.00001   -0.01352   -3.09861
 26 Ti    0.00013   -0.00029    3.25179
 27 O    -2.37471    0.00148   -1.01855
 28 O     2.37448    0.00151   -1.01855
 29 O    -0.00068    0.00864    0.81726
 30 O    -0.00037    0.00449   -1.87908
 31 Ti    0.00206    0.00369    2.34168
 32 Ti   -0.00372   -0.02742   -0.76193
 33 O    -0.78294    0.03184    0.00471
 34 O     0.77956    0.02875   -0.00210
 35 O    -0.01168    0.04099   -1.04697
 36 O    -0.00061   -0.00922    0.68891
 37 Ti   -0.00253    0.05939   -0.96301
 38 Ti    0.00154    0.01094   -1.13084
 39 O     0.01223   -0.00465    0.19099
 40 O     0.00065   -0.00255    0.18961
 41 O    -0.00246   -0.01087    0.94729
 42 O    -0.00307   -0.03040    1.30371
 43 Ti    0.00631   -0.54421   -1.24700
 44 Ti   -0.00068   -0.07358   -2.98470
 45 O    -0.88058    1.57833    0.95871
 46 O     0.88352    1.58668    0.96297
 47 O     0.01122    0.02804    0.78076
 48 O     0.00006   -0.00190    2.00527
 49 Ti   -0.00016    0.00560   -3.10524
 50 Ti    0.00014    0.00283    3.25451
 51 O    -2.37422   -0.00096   -1.01833
 52 O     2.37397   -0.00092   -1.01822
 53 O    -0.00125    0.01272    0.81621
 54 O    -0.00042   -0.00276   -1.88169
 55 Ti    0.00544   -0.00134    2.34088
 56 Ti   -0.00427   -0.04597   -0.75614
 57 O    -0.79034    0.02363    0.01634
 58 O     0.78381    0.02080    0.00185
 59 O    -0.00866    0.04810   -1.07229
 60 O     0.00426    0.03023    0.57782
 61 Ti   -0.00958   -0.07055   -0.98544
 62 Ti   -0.00581    0.05898   -1.04490
 63 O    -0.00047   -0.02501    0.19796
 64 O     0.00676   -0.00798    0.18576
 65 O     0.01091   -0.04350    1.34438
 66 O     0.00102   -0.18485    1.19422
 67 Ti    0.00878    0.65412   -1.20559
 68 Ti    0.02565    1.41996   -1.54661
 69 O    -0.97065   -1.60746    1.04337
 70 O     0.96416   -1.63719    1.06301
 71 O     0.00397   -0.42573    0.24018
 72 N    -0.00383   -0.11273    0.01761
 73 N     0.00147    0.07084    0.02009
 74 O     0.01148    0.15474   -0.04674

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.278176    1.602571   24.214877    ( 0.0000,  0.0000,  0.0000)
  73 N      3.279319    1.349138   25.380464    ( 0.0000,  0.0000,  0.0000)
  74 O      3.252907    2.904794   24.915668    ( 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  23:29:48  -3.36   +inf  -612.241447    3      1      
iter:   2  23:35:06  -4.01  -3.75  -612.261611    3      1      
iter:   3  23:37:26  -4.40  -3.69  -612.248713    3      1      
iter:   4  23:39:56  -4.36  -4.09  -612.247545    3      1      
iter:   5  23:42:26  -4.64  -4.21  -612.250706    3      1      
iter:   6  23:44:56  -4.88  -4.24  -612.249322    2      1      
iter:   7  23:47:27  -4.95  -4.49  -612.249095    2      1      
iter:   8  23:49:57  -5.32  -4.73  -612.248540    2      1      
iter:   9  23:52:27  -5.58  -4.83  -612.248525    2      1      
iter:  10  23:54:57  -5.75  -4.92  -612.248426    2      1      
iter:  11  23:57:27  -6.23  -4.97  -612.248828    2      1      
iter:  12  23:59:57  -6.33  -5.07  -612.248461    2      1      
iter:  13  00:02:27  -6.56  -5.16  -612.248678    2      1      
iter:  14  00:04:48  -6.88  -5.46  -612.248672    2      1      
iter:  15  00:07:17  -6.86  -5.51  -612.248662    2      1      
iter:  16  00:09:46  -7.11  -5.60  -612.248644    2      1      
iter:  17  00:12:16  -7.15  -5.82  -612.248653    2      1      
iter:  18  00:14:45  -7.39  -5.83  -612.248652    2      1      
iter:  19  00:17:12  -7.56  -5.96  -612.248665    2      1      

Converged after 19 iterations.

Dipole moment: (-48.278994, -51.541276, 0.884449) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.282419
Potential:     -807.194903
External:        +0.000000
XC:            -486.765785
Entropy (-ST):   -0.289695
Local:          +31.574451
--------------------------
Free energy:   -612.393512
Extrapolated:  -612.248665

Fermi level: -5.91018

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.11808    0.19752
  0   295     -6.08629    0.18963
  0   296     -5.78461    0.04927
  0   297     -5.43782    0.00196

  1   294     -6.17005    0.41368
  1   295     -6.11832    0.39515
  1   296     -5.77735    0.09308
  1   297     -5.42581    0.00347



Forces in eV/Ang:
  0 O    -0.00005    0.00200    2.00344
  1 Ti   -0.00011    0.00562   -3.10674
  2 Ti    0.00011   -0.00185    3.25495
  3 O    -2.37609   -0.00035   -1.01947
  4 O     2.37586   -0.00036   -1.01942
  5 O    -0.00011   -0.00240    0.79287
  6 O    -0.00037    0.00604   -1.88157
  7 Ti    0.00324    0.00366    2.32533
  8 Ti   -0.00194    0.07428   -0.72901
  9 O    -0.74013    0.00298   -0.02689
 10 O     0.73444    0.00975   -0.03809
 11 O    -0.01059    0.02966   -1.06763
 12 O    -0.00192   -0.05892    0.58683
 13 Ti   -0.00079    0.01955   -0.95600
 14 Ti    0.00015   -0.05956   -1.04043
 15 O    -0.02825   -0.02907    0.20941
 16 O     0.03461   -0.01722    0.19720
 17 O     0.00951    0.05084    1.32779
 18 O     0.01201    0.12208    1.20483
 19 Ti    0.00077   -0.02409   -1.07573
 20 Ti    0.00194   -1.43059   -1.62141
 21 O    -0.27353   -0.01380    0.19407
 22 O     0.27187   -0.00523    0.17461
 23 O    -0.00941    0.38389    0.29587
 24 O     0.00001    0.00212    2.00505
 25 Ti   -0.00001   -0.01354   -3.09958
 26 Ti    0.00013   -0.00029    3.25164
 27 O    -2.37503    0.00148   -1.01858
 28 O     2.37481    0.00152   -1.01858
 29 O    -0.00068    0.00864    0.81803
 30 O    -0.00037    0.00449   -1.87835
 31 Ti    0.00206    0.00366    2.34081
 32 Ti   -0.00371   -0.02744   -0.76473
 33 O    -0.78320    0.03185    0.00505
 34 O     0.77982    0.02875   -0.00177
 35 O    -0.01169    0.04099   -1.04548
 36 O    -0.00062   -0.00926    0.69154
 37 Ti   -0.00253    0.06069   -0.96576
 38 Ti    0.00155    0.01102   -1.13537
 39 O     0.01197   -0.00478    0.19192
 40 O     0.00091   -0.00269    0.19053
 41 O    -0.00245   -0.01088    0.94855
 42 O    -0.00309   -0.03067    1.30779
 43 Ti    0.00636   -0.54301   -1.25248
 44 Ti   -0.00061   -0.06830   -2.99406
 45 O    -0.87949    1.57543    0.96121
 46 O     0.88239    1.58397    0.96544
 47 O     0.01128    0.02758    0.78357
 48 O     0.00006   -0.00190    2.00524
 49 Ti   -0.00016    0.00562   -3.10620
 50 Ti    0.00014    0.00283    3.25437
 51 O    -2.37454   -0.00096   -1.01836
 52 O     2.37429   -0.00093   -1.01825
 53 O    -0.00125    0.01271    0.81697
 54 O    -0.00042   -0.00277   -1.88096
 55 Ti    0.00544   -0.00131    2.34000
 56 Ti   -0.00426   -0.04596   -0.75887
 57 O    -0.79059    0.02361    0.01667
 58 O     0.78407    0.02079    0.00219
 59 O    -0.00867    0.04813   -1.07084
 60 O     0.00425    0.03059    0.58037
 61 Ti   -0.00958   -0.07139   -0.98812
 62 Ti   -0.00581    0.05897   -1.04962
 63 O    -0.00080   -0.02496    0.19888
 64 O     0.00708   -0.00792    0.18667
 65 O     0.01091   -0.04314    1.34770
 66 O     0.00100   -0.18464    1.19829
 67 Ti    0.00876    0.65398   -1.21035
 68 Ti    0.02558    1.41626   -1.55051
 69 O    -0.96964   -1.60588    1.04380
 70 O     0.96320   -1.63560    1.06345
 71 O     0.00398   -0.42463    0.24276
 72 N    -0.00605   -0.09076    0.05451
 73 N    -0.00764    0.08120    0.00715
 74 O     0.01196    0.09843   -0.05311

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.277736    1.596098   24.214199    ( 0.0000,  0.0000,  0.0000)
  73 N      3.279867    1.350966   25.380968    ( 0.0000,  0.0000,  0.0000)
  74 O      3.254067    2.901744   24.925336    ( 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  00:59:24  -3.32   +inf  -612.242788    3      1      
iter:   2  01:01:49  -3.98  -3.79  -612.259448    3      1      
iter:   3  01:04:12  -4.35  -3.74  -612.248245    3      1      
iter:   4  01:06:42  -4.31  -4.08  -612.248011    3      1      
iter:   5  01:09:11  -4.60  -4.24  -612.250075    3      1      
iter:   6  01:11:41  -4.86  -4.30  -612.249338    3      1      
iter:   7  01:14:09  -4.91  -4.48  -612.248969    2      1      
iter:   8  01:16:36  -5.31  -4.78  -612.248636    2      1      
iter:   9  01:19:04  -5.57  -4.83  -612.248610    2      1      
iter:  10  01:21:32  -5.72  -4.93  -612.248515    2      1      
iter:  11  01:24:00  -6.17  -4.99  -612.249039    2      1      
iter:  12  01:26:28  -6.25  -5.02  -612.248570    2      1      
iter:  13  01:28:56  -6.51  -5.13  -612.248679    2      1      
iter:  14  01:31:23  -6.89  -5.40  -612.248716    2      1      
iter:  15  01:33:50  -6.81  -5.49  -612.248728    2      1      
iter:  16  01:36:09  -6.89  -5.77  -612.248720    2      1      
iter:  17  01:38:32  -7.25  -5.83  -612.248758    2      1      
iter:  18  01:40:53  -7.31  -5.80  -612.248743    2      1      
iter:  19  01:43:15  -7.27  -5.85  -612.248742    1      1      
iter:  20  01:45:36  -7.42  -5.85  -612.248737    1      1      

Converged after 20 iterations.

Dipole moment: (-48.279205, -51.547777, 0.896889) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.251589
Potential:     -807.171327
External:        +0.000000
XC:            -486.759232
Entropy (-ST):   -0.289119
Local:          +31.574791
--------------------------
Free energy:   -612.393297
Extrapolated:  -612.248737

Fermi level: -5.89847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.10670    0.19759
  0   295     -6.07566    0.18993
  0   296     -5.77247    0.04911
  0   297     -5.42858    0.00201

  1   294     -6.15855    0.41374
  1   295     -6.10732    0.39546
  1   296     -5.76461    0.09233
  1   297     -5.41674    0.00357



Forces in eV/Ang:
  0 O    -0.00005    0.00200    2.00353
  1 Ti   -0.00011    0.00563   -3.10735
  2 Ti    0.00011   -0.00185    3.25495
  3 O    -2.37639   -0.00035   -1.01946
  4 O     2.37616   -0.00036   -1.01940
  5 O    -0.00011   -0.00239    0.79365
  6 O    -0.00037    0.00605   -1.88097
  7 Ti    0.00324    0.00369    2.32469
  8 Ti   -0.00194    0.07427   -0.73150
  9 O    -0.74040    0.00298   -0.02653
 10 O     0.73472    0.00976   -0.03773
 11 O    -0.01059    0.02967   -1.06622
 12 O    -0.00192   -0.05923    0.58934
 13 Ti   -0.00078    0.01939   -0.95932
 14 Ti    0.00016   -0.05953   -1.04502
 15 O    -0.02855   -0.02906    0.21030
 16 O     0.03491   -0.01721    0.19808
 17 O     0.00951    0.05044    1.33175
 18 O     0.01200    0.12193    1.20864
 19 Ti    0.00088   -0.02489   -1.07997
 20 Ti    0.00174   -1.42847   -1.63160
 21 O    -0.27337   -0.01287    0.19668
 22 O     0.27170   -0.00446    0.17703
 23 O    -0.00948    0.38282    0.29965
 24 O     0.00001    0.00213    2.00514
 25 Ti   -0.00001   -0.01355   -3.10019
 26 Ti    0.00013   -0.00030    3.25162
 27 O    -2.37533    0.00149   -1.01856
 28 O     2.37510    0.00152   -1.01856
 29 O    -0.00068    0.00864    0.81881
 30 O    -0.00037    0.00450   -1.87773
 31 Ti    0.00206    0.00362    2.34016
 32 Ti   -0.00371   -0.02748   -0.76726
 33 O    -0.78347    0.03185    0.00541
 34 O     0.78009    0.02876   -0.00140
 35 O    -0.01169    0.04101   -1.04404
 36 O    -0.00062   -0.00929    0.69403
 37 Ti   -0.00253    0.06180   -0.96844
 38 Ti    0.00155    0.01109   -1.13973
 39 O     0.01175   -0.00490    0.19271
 40 O     0.00113   -0.00281    0.19132
 41 O    -0.00244   -0.01085    0.94979
 42 O    -0.00310   -0.03088    1.31148
 43 Ti    0.00640   -0.54204   -1.25755
 44 Ti   -0.00055   -0.06377   -3.00246
 45 O    -0.87824    1.57274    0.96315
 46 O     0.88111    1.58149    0.96733
 47 O     0.01134    0.02739    0.78633
 48 O     0.00006   -0.00191    2.00532
 49 Ti   -0.00016    0.00563   -3.10682
 50 Ti    0.00014    0.00283    3.25435
 51 O    -2.37484   -0.00096   -1.01834
 52 O     2.37459   -0.00093   -1.01823
 53 O    -0.00125    0.01271    0.81774
 54 O    -0.00042   -0.00277   -1.88036
 55 Ti    0.00544   -0.00130    2.33933
 56 Ti   -0.00426   -0.04594   -0.76133
 57 O    -0.79086    0.02360    0.01703
 58 O     0.78433    0.02078    0.00255
 59 O    -0.00867    0.04815   -1.06943
 60 O     0.00425    0.03091    0.58280
 61 Ti   -0.00958   -0.07212   -0.99074
 62 Ti   -0.00580    0.05896   -1.05414
 63 O    -0.00109   -0.02489    0.19968
 64 O     0.00737   -0.00786    0.18747
 65 O     0.01091   -0.04283    1.35069
 66 O     0.00098   -0.18449    1.20204
 67 Ti    0.00874    0.65395   -1.21461
 68 Ti    0.02551    1.41297   -1.55390
 69 O    -0.96876   -1.60430    1.04435
 70 O     0.96236   -1.63402    1.06402
 71 O     0.00398   -0.42351    0.24545
 72 N    -0.00338   -0.06339    0.06991
 73 N    -0.01793    0.07581   -0.00059
 74 O    -0.00060    0.04212   -0.05641

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.277334    1.589317   24.213469    ( 0.0000,  0.0000,  0.0000)
  73 N      3.280355    1.352600   25.381390    ( 0.0000,  0.0000,  0.0000)
  74 O      3.255130    2.899003   24.935157    ( 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  02:06:31  -3.31   +inf  -612.241835    3      1      
iter:   2  02:08:50  -3.98  -3.75  -612.261741    3      1      
iter:   3  02:11:19  -4.36  -3.69  -612.248934    3      1      
iter:   4  02:13:47  -4.30  -4.08  -612.247851    3      1      
iter:   5  02:16:14  -4.58  -4.21  -612.251051    3      1      
iter:   6  02:18:42  -4.86  -4.24  -612.250014    2      1      
iter:   7  02:21:09  -4.90  -4.40  -612.249492    2      1      
iter:   8  02:23:37  -5.32  -4.72  -612.248951    2      1      
iter:   9  02:26:05  -5.57  -4.84  -612.248899    2      1      
iter:  10  02:28:33  -5.72  -4.93  -612.248713    2      1      
iter:  11  02:31:00  -6.09  -4.95  -612.249123    2      1      
iter:  12  02:33:28  -6.32  -5.09  -612.249038    2      1      
iter:  13  02:35:56  -6.50  -5.14  -612.249131    2      1      
iter:  14  02:38:24  -6.59  -5.31  -612.248926    2      1      
iter:  15  02:40:52  -6.61  -5.42  -612.249016    2      1      
iter:  16  02:43:18  -6.97  -5.48  -612.249017    2      1      
iter:  17  02:45:33  -7.01  -5.52  -612.249008    2      1      
iter:  18  02:47:56  -7.17  -5.61  -612.248916    2      1      
iter:  19  02:50:17  -7.28  -5.70  -612.249054    2      1      
iter:  20  02:52:39  -7.38  -5.77  -612.248966    2      1      
iter:  21  02:55:01  -7.49  -5.77  -612.248971    2      1      

Converged after 21 iterations.

Dipole moment: (-48.279382, -51.553744, 0.907403) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.200479
Potential:     -807.134979
External:        +0.000000
XC:            -486.744895
Entropy (-ST):   -0.288671
Local:          +31.574759
--------------------------
Free energy:   -612.393307
Extrapolated:  -612.248971

Fermi level: -5.88856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.09707    0.19765
  0   295     -6.06671    0.19020
  0   296     -5.76221    0.04897
  0   297     -5.42100    0.00205

  1   294     -6.14881    0.41379
  1   295     -6.09803    0.39573
  1   296     -5.75380    0.09167
  1   297     -5.40930    0.00365



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00367
  1 Ti   -0.00011    0.00563   -3.10809
  2 Ti    0.00011   -0.00185    3.25492
  3 O    -2.37662   -0.00035   -1.01946
  4 O     2.37639   -0.00036   -1.01941
  5 O    -0.00011   -0.00239    0.79431
  6 O    -0.00037    0.00605   -1.88043
  7 Ti    0.00324    0.00368    2.32406
  8 Ti   -0.00194    0.07425   -0.73371
  9 O    -0.74062    0.00299   -0.02624
 10 O     0.73493    0.00976   -0.03744
 11 O    -0.01059    0.02969   -1.06508
 12 O    -0.00193   -0.05949    0.59145
 13 Ti   -0.00078    0.01921   -0.96218
 14 Ti    0.00017   -0.05952   -1.04880
 15 O    -0.02883   -0.02903    0.21107
 16 O     0.03519   -0.01718    0.19885
 17 O     0.00951    0.05011    1.33508
 18 O     0.01199    0.12169    1.21186
 19 Ti    0.00100   -0.02539   -1.08434
 20 Ti    0.00154   -1.42560   -1.63992
 21 O    -0.27284   -0.01219    0.19815
 22 O     0.27115   -0.00391    0.17835
 23 O    -0.00950    0.38244    0.30239
 24 O     0.00001    0.00213    2.00528
 25 Ti   -0.00001   -0.01357   -3.10095
 26 Ti    0.00013   -0.00030    3.25159
 27 O    -2.37556    0.00149   -1.01856
 28 O     2.37534    0.00152   -1.01857
 29 O    -0.00068    0.00864    0.81948
 30 O    -0.00037    0.00450   -1.87719
 31 Ti    0.00206    0.00359    2.33952
 32 Ti   -0.00371   -0.02749   -0.76951
 33 O    -0.78368    0.03186    0.00571
 34 O     0.78030    0.02877   -0.00111
 35 O    -0.01169    0.04102   -1.04288
 36 O    -0.00063   -0.00931    0.69616
 37 Ti   -0.00253    0.06281   -0.97074
 38 Ti    0.00155    0.01111   -1.14340
 39 O     0.01155   -0.00501    0.19340
 40 O     0.00133   -0.00292    0.19202
 41 O    -0.00243   -0.01085    0.95087
 42 O    -0.00311   -0.03103    1.31460
 43 Ti    0.00646   -0.54126   -1.26120
 44 Ti   -0.00052   -0.06177   -3.00816
 45 O    -0.87778    1.57055    0.96568
 46 O     0.88061    1.57949    0.96984
 47 O     0.01141    0.02696    0.78843
 48 O     0.00006   -0.00191    2.00546
 49 Ti   -0.00016    0.00565   -3.10758
 50 Ti    0.00014    0.00284    3.25432
 51 O    -2.37507   -0.00096   -1.01835
 52 O     2.37482   -0.00093   -1.01824
 53 O    -0.00125    0.01270    0.81839
 54 O    -0.00042   -0.00278   -1.87982
 55 Ti    0.00544   -0.00127    2.33869
 56 Ti   -0.00426   -0.04592   -0.76351
 57 O    -0.79107    0.02359    0.01732
 58 O     0.78454    0.02076    0.00284
 59 O    -0.00867    0.04816   -1.06830
 60 O     0.00424    0.03117    0.58483
 61 Ti   -0.00958   -0.07276   -0.99306
 62 Ti   -0.00580    0.05900   -1.05798
 63 O    -0.00134   -0.02485    0.20035
 64 O     0.00762   -0.00782    0.18814
 65 O     0.01091   -0.04254    1.35334
 66 O     0.00097   -0.18431    1.20520
 67 Ti    0.00873    0.65378   -1.21843
 68 Ti    0.02544    1.40998   -1.55755
 69 O    -0.96789   -1.60303    1.04471
 70 O     0.96154   -1.63275    1.06439
 71 O     0.00398   -0.42283    0.24721
 72 N     0.00280   -0.04747    0.09146
 73 N    -0.02634    0.07658   -0.01219
 74 O    -0.00682   -0.01223   -0.01492

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.276955    1.582396   24.212754    ( 0.0000,  0.0000,  0.0000)
  73 N      3.280841    1.354295   25.381805    ( 0.0000,  0.0000,  0.0000)
  74 O      3.256200    2.896302   24.945191    ( 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  03:32:49  -3.29   +inf  -612.243250    3      1      
iter:   2  03:35:17  -3.98  -3.77  -612.260387    3      1      
iter:   3  03:37:45  -4.34  -3.73  -612.248880    3      1      
iter:   4  03:40:13  -4.26  -4.06  -612.248601    3      1      
iter:   5  03:42:40  -4.56  -4.24  -612.250753    3      1      
iter:   6  03:45:08  -4.84  -4.30  -612.250139    2      1      
iter:   7  03:47:36  -4.86  -4.42  -612.249709    2      1      
iter:   8  03:50:04  -5.29  -4.76  -612.249376    2      1      
iter:   9  03:52:32  -5.54  -4.84  -612.249323    2      1      
iter:  10  03:55:00  -5.73  -4.91  -612.249172    2      1      
iter:  11  03:57:27  -6.02  -4.97  -612.249842    2      1      
iter:  12  03:59:47  -6.16  -4.95  -612.249451    2      1      
iter:  13  04:02:15  -6.31  -5.16  -612.249444    2      1      
iter:  14  04:04:42  -6.35  -5.16  -612.249270    2      1      
iter:  15  04:07:08  -6.63  -4.99  -612.249535    1      1      
iter:  16  04:09:32  -7.03  -5.15  -612.249483    2      1      
iter:  17  04:11:56  -6.95  -5.18  -612.249114    2      1      
iter:  18  04:14:20  -7.09  -4.99  -612.248846    2      1      
iter:  19  04:16:42  -6.72  -4.95  -612.249312    2      1      
iter:  20  04:19:04  -7.12  -5.55  -612.249327    1      1      
iter:  21  04:21:25  -7.35  -5.66  -612.249362    2      1      
iter:  22  04:23:47  -7.64  -5.80  -612.249373    2      1      

Converged after 22 iterations.

Dipole moment: (-48.279559, -51.559383, 0.916765) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.149719
Potential:     -807.098961
External:        +0.000000
XC:            -486.730111
Entropy (-ST):   -0.288227
Local:          +31.574094
--------------------------
Free energy:   -612.393487
Extrapolated:  -612.249373

Fermi level: -5.87975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.08853    0.19771
  0   295     -6.05875    0.19043
  0   296     -5.75304    0.04883
  0   297     -5.41430    0.00210

  1   294     -6.14019    0.41384
  1   295     -6.08978    0.39597
  1   296     -5.74412    0.09104
  1   297     -5.40273    0.00374



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00383
  1 Ti   -0.00011    0.00563   -3.10839
  2 Ti    0.00011   -0.00186    3.25483
  3 O    -2.37691   -0.00035   -1.01943
  4 O     2.37668   -0.00036   -1.01938
  5 O    -0.00011   -0.00238    0.79500
  6 O    -0.00037    0.00606   -1.87986
  7 Ti    0.00324    0.00366    2.32356
  8 Ti   -0.00194    0.07420   -0.73576
  9 O    -0.74085    0.00299   -0.02593
 10 O     0.73516    0.00976   -0.03712
 11 O    -0.01060    0.02970   -1.06388
 12 O    -0.00194   -0.05972    0.59353
 13 Ti   -0.00078    0.01901   -0.96478
 14 Ti    0.00017   -0.05959   -1.05242
 15 O    -0.02905   -0.02904    0.21179
 16 O     0.03540   -0.01720    0.19957
 17 O     0.00951    0.04977    1.33837
 18 O     0.01198    0.12159    1.21477
 19 Ti    0.00111   -0.02619   -1.08725
 20 Ti    0.00136   -1.42413   -1.64852
 21 O    -0.27290   -0.01146    0.20041
 22 O     0.27119   -0.00332    0.18045
 23 O    -0.00956    0.38128    0.30519
 24 O     0.00001    0.00212    2.00544
 25 Ti   -0.00001   -0.01358   -3.10126
 26 Ti    0.00013   -0.00030    3.25149
 27 O    -2.37585    0.00149   -1.01853
 28 O     2.37563    0.00152   -1.01854
 29 O    -0.00068    0.00864    0.82018
 30 O    -0.00037    0.00449   -1.87662
 31 Ti    0.00206    0.00358    2.33897
 32 Ti   -0.00371   -0.02746   -0.77160
 33 O    -0.78390    0.03187    0.00602
 34 O     0.78052    0.02878   -0.00080
 35 O    -0.01169    0.04104   -1.04167
 36 O    -0.00063   -0.00934    0.69826
 37 Ti   -0.00253    0.06363   -0.97292
 38 Ti    0.00155    0.01133   -1.14679
 39 O     0.01143   -0.00508    0.19403
 40 O     0.00145   -0.00300    0.19264
 41 O    -0.00243   -0.01079    0.95209
 42 O    -0.00313   -0.03118    1.31745
 43 Ti    0.00649   -0.54049   -1.26514
 44 Ti   -0.00047   -0.05824   -3.01477
 45 O    -0.87652    1.56841    0.96660
 46 O     0.87931    1.57752    0.97069
 47 O     0.01146    0.02705    0.79046
 48 O     0.00006   -0.00191    2.00562
 49 Ti   -0.00017    0.00566   -3.10788
 50 Ti    0.00014    0.00284    3.25424
 51 O    -2.37536   -0.00097   -1.01831
 52 O     2.37511   -0.00093   -1.01821
 53 O    -0.00125    0.01269    0.81907
 54 O    -0.00042   -0.00279   -1.87925
 55 Ti    0.00544   -0.00123    2.33818
 56 Ti   -0.00425   -0.04592   -0.76551
 57 O    -0.79129    0.02357    0.01765
 58 O     0.78477    0.02075    0.00317
 59 O    -0.00867    0.04818   -1.06713
 60 O     0.00424    0.03140    0.58686
 61 Ti   -0.00959   -0.07321   -0.99515
 62 Ti   -0.00580    0.05893   -1.06145
 63 O    -0.00155   -0.02480    0.20103
 64 O     0.00784   -0.00778    0.18881
 65 O     0.01092   -0.04235    1.35568
 66 O     0.00096   -0.18424    1.20821
 67 Ti    0.00871    0.65389   -1.22159
 68 Ti    0.02538    1.40743   -1.55992
 69 O    -0.96738   -1.60188    1.04517
 70 O     0.96106   -1.63160    1.06485
 71 O     0.00398   -0.42194    0.24938
 72 N     0.00392   -0.01921    0.11001
 73 N    -0.03354    0.07697   -0.02066
 74 O    -0.01734   -0.04836   -0.02977

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.276534    1.574945   24.212058    ( 0.0000,  0.0000,  0.0000)
  73 N      3.281319    1.355663   25.381948    ( 0.0000,  0.0000,  0.0000)
  74 O      3.257277    2.893974   24.955710    ( 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  05:10:35  -3.27   +inf  -612.242610    3      1      
iter:   2  05:13:02  -3.97  -3.75  -612.261205    3      1      
iter:   3  05:15:30  -4.34  -3.70  -612.248618    3      1      
iter:   4  05:17:58  -4.23  -4.04  -612.248241    3      1      
iter:   5  05:20:26  -4.57  -4.22  -612.250930    3      1      
iter:   6  05:22:53  -4.82  -4.25  -612.249996    2      1      
iter:   7  05:25:21  -4.84  -4.41  -612.249578    2      1      
iter:   8  05:27:49  -5.27  -4.73  -612.249201    2      1      
iter:   9  05:30:17  -5.56  -4.84  -612.249185    2      1      
iter:  10  05:32:45  -5.73  -4.89  -612.248978    2      1      
iter:  11  05:35:12  -5.90  -4.96  -612.249638    2      1      
iter:  12  05:37:40  -6.05  -4.92  -612.249313    2      1      
iter:  13  05:40:08  -6.21  -5.09  -612.249364    2      1      
iter:  14  05:42:36  -6.43  -5.11  -612.249313    2      1      
iter:  15  05:45:03  -6.54  -5.24  -612.249092    2      1      
iter:  16  05:47:29  -6.73  -5.42  -612.249090    2      1      
iter:  17  05:49:50  -6.67  -5.52  -612.249185    2      1      
iter:  18  05:52:09  -7.17  -5.80  -612.249154    1      1      
iter:  19  05:54:26  -7.18  -5.86  -612.249220    2      1      
iter:  20  05:56:48  -7.32  -5.85  -612.249124    2      1      
iter:  21  05:59:09  -7.50  -5.99  -612.249167    2      1      

Converged after 21 iterations.

Dipole moment: (-48.279727, -51.564808, 0.924439) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.095368
Potential:     -807.063479
External:        +0.000000
XC:            -486.710164
Entropy (-ST):   -0.287851
Local:          +31.573034
--------------------------
Free energy:   -612.393092
Extrapolated:  -612.249167

Fermi level: -5.87247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.08150    0.19777
  0   295     -6.05223    0.19063
  0   296     -5.74544    0.04871
  0   297     -5.40897    0.00214

  1   294     -6.13307    0.41389
  1   295     -6.08300    0.39619
  1   296     -5.73605    0.09047
  1   297     -5.39752    0.00381



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00407
  1 Ti   -0.00011    0.00563   -3.10894
  2 Ti    0.00011   -0.00186    3.25485
  3 O    -2.37708   -0.00035   -1.01940
  4 O     2.37685   -0.00036   -1.01935
  5 O    -0.00011   -0.00238    0.79548
  6 O    -0.00037    0.00607   -1.87946
  7 Ti    0.00324    0.00363    2.32304
  8 Ti   -0.00194    0.07418   -0.73753
  9 O    -0.74103    0.00299   -0.02572
 10 O     0.73534    0.00977   -0.03691
 11 O    -0.01060    0.02971   -1.06300
 12 O    -0.00194   -0.05992    0.59517
 13 Ti   -0.00078    0.01887   -0.96711
 14 Ti    0.00018   -0.05959   -1.05536
 15 O    -0.02925   -0.02902    0.21239
 16 O     0.03560   -0.01717    0.20017
 17 O     0.00951    0.04951    1.34106
 18 O     0.01196    0.12135    1.21715
 19 Ti    0.00123   -0.02636   -1.09070
 20 Ti    0.00116   -1.42112   -1.65505
 21 O    -0.27239   -0.01097    0.20135
 22 O     0.27067   -0.00295    0.18124
 23 O    -0.00957    0.38102    0.30711
 24 O     0.00001    0.00212    2.00569
 25 Ti   -0.00001   -0.01359   -3.10182
 26 Ti    0.00013   -0.00029    3.25152
 27 O    -2.37602    0.00149   -1.01850
 28 O     2.37580    0.00152   -1.01851
 29 O    -0.00068    0.00864    0.82068
 30 O    -0.00037    0.00449   -1.87621
 31 Ti    0.00206    0.00357    2.33844
 32 Ti   -0.00371   -0.02747   -0.77340
 33 O    -0.78407    0.03188    0.00622
 34 O     0.78069    0.02879   -0.00059
 35 O    -0.01169    0.04105   -1.04078
 36 O    -0.00064   -0.00936    0.69994
 37 Ti   -0.00254    0.06438   -0.97484
 38 Ti    0.00155    0.01136   -1.14964
 39 O     0.01130   -0.00518    0.19457
 40 O     0.00158   -0.00309    0.19317
 41 O    -0.00243   -0.01077    0.95315
 42 O    -0.00314   -0.03125    1.31977
 43 Ti    0.00655   -0.53982   -1.26734
 44 Ti   -0.00046   -0.05826   -3.01763
 45 O    -0.87643    1.56675    0.96871
 46 O     0.87918    1.57603    0.97276
 47 O     0.01152    0.02671    0.79196
 48 O     0.00006   -0.00192    2.00587
 49 Ti   -0.00017    0.00567   -3.10844
 50 Ti    0.00014    0.00284    3.25427
 51 O    -2.37553   -0.00097   -1.01828
 52 O     2.37528   -0.00093   -1.01817
 53 O    -0.00125    0.01269    0.81955
 54 O    -0.00042   -0.00279   -1.87885
 55 Ti    0.00544   -0.00120    2.33766
 56 Ti   -0.00425   -0.04591   -0.76724
 57 O    -0.79146    0.02356    0.01786
 58 O     0.78494    0.02074    0.00337
 59 O    -0.00867    0.04819   -1.06625
 60 O     0.00423    0.03160    0.58844
 61 Ti   -0.00959   -0.07366   -0.99711
 62 Ti   -0.00580    0.05895   -1.06449
 63 O    -0.00172   -0.02476    0.20154
 64 O     0.00801   -0.00774    0.18932
 65 O     0.01092   -0.04212    1.35782
 66 O     0.00094   -0.18407    1.21059
 67 Ti    0.00870    0.65348   -1.22447
 68 Ti    0.02531    1.40498   -1.56311
 69 O    -0.96676   -1.60095    1.04539
 70 O     0.96047   -1.63068    1.06509
 71 O     0.00398   -0.42144    0.25068
 72 N     0.00243    0.00421    0.11679
 73 N    -0.03919    0.08667   -0.01173
 74 O    -0.03207   -0.10326   -0.07118

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.276126    1.567422   24.211374    ( 0.0000,  0.0000,  0.0000)
  73 N      3.281792    1.357015   25.382058    ( 0.0000,  0.0000,  0.0000)
  74 O      3.258370    2.891793   24.966298    ( 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  06:26:40  -3.27   +inf  -612.241602    3      1      
iter:   2  06:29:06  -3.97  -3.73  -612.261956    3      1      
iter:   3  06:31:34  -4.34  -3.67  -612.248464    3      1      
iter:   4  06:34:02  -4.21  -4.05  -612.247620    3      1      
iter:   5  06:36:30  -4.53  -4.21  -612.250895    3      1      
iter:   6  06:38:58  -4.81  -4.23  -612.249657    2      1      
iter:   7  06:41:26  -4.83  -4.41  -612.249333    2      1      
iter:   8  06:43:56  -5.27  -4.70  -612.248834    2      1      
iter:   9  06:46:26  -5.54  -4.84  -612.248827    2      1      
iter:  10  06:48:55  -5.70  -4.89  -612.248595    2      1      
iter:  11  06:51:22  -5.87  -4.95  -612.249095    2      1      
iter:  12  06:53:50  -6.07  -4.98  -612.248951    2      1      
iter:  13  06:56:10  -6.25  -5.10  -612.249066    2      1      
iter:  14  06:58:38  -6.40  -5.12  -612.248721    2      1      
iter:  15  07:01:07  -6.46  -5.47  -612.248732    2      1      
iter:  16  07:03:33  -6.55  -5.51  -612.248741    2      1      
iter:  17  07:05:58  -6.68  -5.56  -612.248739    2      1      
iter:  18  07:08:23  -7.00  -5.66  -612.248871    2      1      
iter:  19  07:10:45  -7.01  -5.67  -612.248786    2      1      
iter:  20  07:13:08  -7.07  -5.84  -612.248787    2      1      
iter:  21  07:15:30  -7.26  -5.87  -612.248785    1      1      
iter:  22  07:17:53  -7.39  -5.95  -612.248784    2      1      
iter:  23  07:20:15  -7.74  -6.01  -612.248779    1      1      

Converged after 23 iterations.

Dipole moment: (-48.279896, -51.569773, 0.930999) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.034636
Potential:     -807.023283
External:        +0.000000
XC:            -486.688348
Entropy (-ST):   -0.287584
Local:          +31.572008
--------------------------
Free energy:   -612.392571
Extrapolated:  -612.248779

Fermi level: -5.86629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.07551    0.19781
  0   295     -6.04671    0.19081
  0   296     -5.73900    0.04861
  0   297     -5.40456    0.00217

  1   294     -6.12700    0.41392
  1   295     -6.07724    0.39637
  1   296     -5.72920    0.08999
  1   297     -5.39322    0.00389



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00413
  1 Ti   -0.00011    0.00563   -3.10941
  2 Ti    0.00011   -0.00186    3.25478
  3 O    -2.37724   -0.00035   -1.01940
  4 O     2.37701   -0.00036   -1.01935
  5 O    -0.00011   -0.00238    0.79597
  6 O    -0.00037    0.00607   -1.87906
  7 Ti    0.00324    0.00365    2.32262
  8 Ti   -0.00194    0.07417   -0.73906
  9 O    -0.74119    0.00300   -0.02550
 10 O     0.73550    0.00977   -0.03670
 11 O    -0.01060    0.02973   -1.06216
 12 O    -0.00194   -0.06009    0.59671
 13 Ti   -0.00078    0.01879   -0.96907
 14 Ti    0.00018   -0.05957   -1.05794
 15 O    -0.02942   -0.02901    0.21292
 16 O     0.03576   -0.01717    0.20070
 17 O     0.00951    0.04927    1.34349
 18 O     0.01195    0.12118    1.21928
 19 Ti    0.00135   -0.02646   -1.09315
 20 Ti    0.00098   -1.41893   -1.66135
 21 O    -0.27225   -0.01058    0.20272
 22 O     0.27051   -0.00269    0.18244
 23 O    -0.00961    0.38022    0.30879
 24 O     0.00001    0.00212    2.00575
 25 Ti   -0.00001   -0.01360   -3.10230
 26 Ti    0.00013   -0.00030    3.25144
 27 O    -2.37618    0.00149   -1.01850
 28 O     2.37596    0.00153   -1.01851
 29 O    -0.00068    0.00863    0.82118
 30 O    -0.00037    0.00449   -1.87581
 31 Ti    0.00206    0.00354    2.33801
 32 Ti   -0.00371   -0.02749   -0.77497
 33 O    -0.78423    0.03188    0.00645
 34 O     0.78085    0.02879   -0.00037
 35 O    -0.01170    0.04105   -1.03991
 36 O    -0.00064   -0.00938    0.70151
 37 Ti   -0.00254    0.06497   -0.97646
 38 Ti    0.00155    0.01138   -1.15210
 39 O     0.01120   -0.00525    0.19504
 40 O     0.00168   -0.00317    0.19364
 41 O    -0.00242   -0.01073    0.95409
 42 O    -0.00315   -0.03131    1.32181
 43 Ti    0.00659   -0.53938   -1.26974
 44 Ti   -0.00044   -0.05776   -3.02096
 45 O    -0.87586    1.56524    0.96965
 46 O     0.87857    1.57469    0.97363
 47 O     0.01157    0.02681    0.79333
 48 O     0.00006   -0.00192    2.00593
 49 Ti   -0.00017    0.00568   -3.10892
 50 Ti    0.00014    0.00284    3.25419
 51 O    -2.37569   -0.00097   -1.01828
 52 O     2.37544   -0.00093   -1.01818
 53 O    -0.00125    0.01268    0.82003
 54 O    -0.00042   -0.00280   -1.87845
 55 Ti    0.00543   -0.00119    2.33721
 56 Ti   -0.00425   -0.04589   -0.76875
 57 O    -0.79162    0.02355    0.01808
 58 O     0.78510    0.02073    0.00359
 59 O    -0.00867    0.04821   -1.06540
 60 O     0.00423    0.03178    0.58993
 61 Ti   -0.00959   -0.07404   -0.99875
 62 Ti   -0.00580    0.05897   -1.06710
 63 O    -0.00186   -0.02472    0.20200
 64 O     0.00814   -0.00770    0.18978
 65 O     0.01092   -0.04195    1.35968
 66 O     0.00093   -0.18398    1.21273
 67 Ti    0.00869    0.65322   -1.22683
 68 Ti    0.02525    1.40300   -1.56544
 69 O    -0.96634   -1.60006    1.04567
 70 O     0.96009   -1.62979    1.06537
 71 O     0.00398   -0.42086    0.25218
 72 N    -0.01601    0.04120    0.11948
 73 N    -0.04322    0.10129    0.00121
 74 O    -0.01982   -0.17637   -0.06677

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.275701    1.559896   24.210689    ( 0.0000,  0.0000,  0.0000)
  73 N      3.282268    1.358388   25.382174    ( 0.0000,  0.0000,  0.0000)
  74 O      3.259495    2.889622   24.976922    ( 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  07:39:55  -3.28   +inf  -612.241805    3      1      
iter:   2  07:42:21  -3.98  -3.76  -612.259801    3      1      
iter:   3  07:44:50  -4.35  -3.71  -612.247555    3      1      
iter:   4  07:47:18  -4.19  -4.04  -612.247295    3      1      
iter:   5  07:49:47  -4.52  -4.24  -612.249668    2      1      
iter:   6  07:52:16  -4.81  -4.29  -612.248880    2      1      
iter:   7  07:54:44  -4.83  -4.43  -612.248581    2      1      
iter:   8  07:57:13  -5.30  -4.73  -612.248255    2      1      
iter:   9  07:59:42  -5.53  -4.84  -612.248267    2      1      
iter:  10  08:02:12  -5.70  -4.88  -612.247994    2      1      
iter:  11  08:04:42  -5.88  -4.95  -612.248580    2      1      
iter:  12  08:07:11  -6.08  -4.91  -612.248101    2      1      
iter:  13  08:09:41  -6.21  -5.05  -612.248297    2      1      
iter:  14  08:12:12  -6.42  -5.15  -612.248354    2      1      
iter:  15  08:14:37  -6.44  -5.28  -612.248172    2      1      
iter:  16  08:17:03  -6.72  -5.66  -612.248178    2      1      
iter:  17  08:19:20  -6.58  -5.63  -612.248153    2      1      
iter:  18  08:21:45  -6.93  -5.73  -612.248234    2      1      
iter:  19  08:24:07  -7.03  -5.72  -612.248121    2      1      
iter:  20  08:26:30  -7.36  -5.81  -612.248158    2      1      
iter:  21  08:28:53  -7.35  -5.91  -612.248153    2      1      
iter:  22  08:31:16  -7.40  -6.00  -612.248182    2      1      

Converged after 22 iterations.

Dipole moment: (-48.280067, -51.574219, 0.936614) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +649.973242
Potential:     -806.982539
External:        +0.000000
XC:            -486.666362
Entropy (-ST):   -0.287293
Local:          +31.571123
--------------------------
Free energy:   -612.391828
Extrapolated:  -612.248182

Fermi level: -5.86096

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.07038    0.19785
  0   295     -6.04194    0.19097
  0   296     -5.73341    0.04852
  0   297     -5.40078    0.00221

  1   294     -6.12181    0.41396
  1   295     -6.07229    0.39653
  1   296     -5.72322    0.08953
  1   297     -5.38954    0.00395



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00431
  1 Ti   -0.00011    0.00563   -3.10971
  2 Ti    0.00011   -0.00186    3.25478
  3 O    -2.37741   -0.00035   -1.01933
  4 O     2.37718   -0.00036   -1.01928
  5 O    -0.00011   -0.00237    0.79643
  6 O    -0.00037    0.00608   -1.87872
  7 Ti    0.00323    0.00365    2.32230
  8 Ti   -0.00194    0.07415   -0.74039
  9 O    -0.74133    0.00300   -0.02530
 10 O     0.73564    0.00977   -0.03649
 11 O    -0.01060    0.02973   -1.06144
 12 O    -0.00195   -0.06025    0.59804
 13 Ti   -0.00078    0.01869   -0.97086
 14 Ti    0.00019   -0.05958   -1.06025
 15 O    -0.02955   -0.02902    0.21337
 16 O     0.03589   -0.01718    0.20115
 17 O     0.00952    0.04904    1.34559
 18 O     0.01194    0.12101    1.22104
 19 Ti    0.00146   -0.02649   -1.09520
 20 Ti    0.00080   -1.41694   -1.66672
 21 O    -0.27216   -0.01021    0.20392
 22 O     0.27040   -0.00245    0.18348
 23 O    -0.00964    0.37957    0.31018
 24 O     0.00001    0.00212    2.00593
 25 Ti   -0.00001   -0.01360   -3.10260
 26 Ti    0.00013   -0.00030    3.25144
 27 O    -2.37635    0.00149   -1.01843
 28 O     2.37613    0.00153   -1.01844
 29 O    -0.00068    0.00863    0.82164
 30 O    -0.00037    0.00449   -1.87546
 31 Ti    0.00206    0.00352    2.33767
 32 Ti   -0.00371   -0.02749   -0.77634
 33 O    -0.78436    0.03189    0.00665
 34 O     0.78099    0.02880   -0.00016
 35 O    -0.01170    0.04106   -1.03918
 36 O    -0.00065   -0.00938    0.70288
 37 Ti   -0.00254    0.06548   -0.97797
 38 Ti    0.00155    0.01143   -1.15430
 39 O     0.01112   -0.00530    0.19543
 40 O     0.00176   -0.00322    0.19403
 41 O    -0.00242   -0.01065    0.95504
 42 O    -0.00316   -0.03130    1.32355
 43 Ti    0.00663   -0.53902   -1.27171
 44 Ti   -0.00042   -0.05732   -3.02397
 45 O    -0.87542    1.56397    0.97054
 46 O     0.87808    1.57357    0.97445
 47 O     0.01162    0.02690    0.79457
 48 O     0.00006   -0.00192    2.00611
 49 Ti   -0.00017    0.00569   -3.10922
 50 Ti    0.00014    0.00284    3.25419
 51 O    -2.37586   -0.00097   -1.01821
 52 O     2.37561   -0.00093   -1.01810
 53 O    -0.00125    0.01268    0.82048
 54 O    -0.00042   -0.00280   -1.87810
 55 Ti    0.00543   -0.00117    2.33688
 56 Ti   -0.00425   -0.04589   -0.77006
 57 O    -0.79175    0.02354    0.01829
 58 O     0.78523    0.02072    0.00380
 59 O    -0.00867    0.04821   -1.06468
 60 O     0.00423    0.03193    0.59121
 61 Ti   -0.00959   -0.07435   -1.00026
 62 Ti   -0.00579    0.05896   -1.06943
 63 O    -0.00197   -0.02468    0.20241
 64 O     0.00826   -0.00766    0.19019
 65 O     0.01092   -0.04181    1.36133
 66 O     0.00092   -0.18392    1.21459
 67 Ti    0.00868    0.65296   -1.22890
 68 Ti    0.02518    1.40124   -1.56745
 69 O    -0.96601   -1.59937    1.04589
 70 O     0.95978   -1.62911    1.06560
 71 O     0.00398   -0.42044    0.25341
 72 N    -0.00333    0.06210    0.10876
 73 N    -0.04548    0.12207    0.01600
 74 O    -0.00822   -0.23410   -0.10290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.276325    1.550449   24.209829    ( 0.0000,  0.0000,  0.0000)
  73 N      3.282666    1.358379   25.381529    ( 0.0000,  0.0000,  0.0000)
  74 O      3.259659    2.887870   24.987935    ( 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  09:17:53  -3.21   +inf  -612.239846    3      1      
iter:   2  09:20:21  -3.94  -3.72  -612.259267    3      1      
iter:   3  09:22:49  -4.31  -3.66  -612.245798    3      1      
iter:   4  09:25:09  -4.13  -3.98  -612.245539    3      1      
iter:   5  09:27:36  -4.48  -4.19  -612.248057    2      1      
iter:   6  09:30:05  -4.72  -4.24  -612.246833    2      1      
iter:   7  09:32:34  -4.77  -4.48  -612.246844    2      1      
iter:   8  09:35:01  -5.30  -4.67  -612.246531    2      1      
iter:   9  09:37:29  -5.43  -4.81  -612.246484    2      1      
iter:  10  09:39:56  -5.57  -4.88  -612.246001    2      1      
iter:  11  09:42:24  -5.76  -4.83  -612.246668    2      1      
iter:  12  09:44:48  -5.87  -4.96  -612.246396    2      1      
iter:  13  09:47:12  -6.14  -5.12  -612.246417    2      1      
iter:  14  09:49:42  -6.24  -5.28  -612.246495    2      1      
iter:  15  09:52:12  -6.38  -5.41  -612.246454    2      1      
iter:  16  09:54:41  -6.42  -5.51  -612.246419    2      1      
iter:  17  09:57:05  -6.56  -5.65  -612.246410    2      1      
iter:  18  09:59:27  -6.89  -5.74  -612.246473    2      1      
iter:  19  10:01:45  -6.81  -5.74  -612.246393    2      1      
iter:  20  10:04:04  -7.00  -5.76  -612.246444    2      1      
iter:  21  10:06:26  -7.02  -5.96  -612.246448    2      1      
iter:  22  10:08:49  -7.00  -6.04  -612.246446    2      1      
iter:  23  10:11:11  -7.35  -6.10  -612.246441    2      1      
iter:  24  10:13:34  -7.28  -6.36  -612.246443    2      1      
iter:  25  10:15:56  -7.58  -6.43  -612.246428    1      1      

Converged after 25 iterations.

Dipole moment: (-48.279981, -51.580213, 0.940350) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +649.887459
Potential:     -806.931015
External:        +0.000000
XC:            -486.628932
Entropy (-ST):   -0.287151
Local:          +31.569635
--------------------------
Free energy:   -612.390004
Extrapolated:  -612.246428

Fermi level: -5.85745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.06698    0.19788
  0   295     -6.03889    0.19109
  0   296     -5.72974    0.04845
  0   297     -5.39861    0.00224

  1   294     -6.11835    0.41397
  1   295     -6.06907    0.39665
  1   296     -5.71926    0.08920
  1   297     -5.38746    0.00401



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00433
  1 Ti   -0.00011    0.00563   -3.11011
  2 Ti    0.00011   -0.00186    3.25466
  3 O    -2.37750   -0.00035   -1.01937
  4 O     2.37727   -0.00036   -1.01932
  5 O    -0.00011   -0.00237    0.79672
  6 O    -0.00037    0.00608   -1.87844
  7 Ti    0.00323    0.00366    2.32194
  8 Ti   -0.00194    0.07414   -0.74150
  9 O    -0.74144    0.00300   -0.02516
 10 O     0.73576    0.00977   -0.03635
 11 O    -0.01060    0.02974   -1.06087
 12 O    -0.00195   -0.06037    0.59909
 13 Ti   -0.00078    0.01865   -0.97225
 14 Ti    0.00019   -0.05953   -1.06189
 15 O    -0.02963   -0.02900    0.21374
 16 O     0.03598   -0.01717    0.20152
 17 O     0.00951    0.04888    1.34743
 18 O     0.01194    0.12085    1.22242
 19 Ti    0.00148   -0.02605   -1.09689
 20 Ti    0.00080   -1.41443   -1.67152
 21 O    -0.27203   -0.01011    0.20466
 22 O     0.27028   -0.00229    0.18429
 23 O    -0.00965    0.37873    0.31088
 24 O     0.00001    0.00212    2.00594
 25 Ti   -0.00001   -0.01361   -3.10301
 26 Ti    0.00013   -0.00030    3.25131
 27 O    -2.37644    0.00150   -1.01847
 28 O     2.37621    0.00153   -1.01847
 29 O    -0.00068    0.00863    0.82195
 30 O    -0.00037    0.00449   -1.87518
 31 Ti    0.00206    0.00351    2.33732
 32 Ti   -0.00371   -0.02750   -0.77749
 33 O    -0.78447    0.03189    0.00679
 34 O     0.78110    0.02880   -0.00003
 35 O    -0.01170    0.04107   -1.03861
 36 O    -0.00065   -0.00940    0.70396
 37 Ti   -0.00254    0.06589   -0.97906
 38 Ti    0.00155    0.01139   -1.15587
 39 O     0.01109   -0.00536    0.19576
 40 O     0.00179   -0.00328    0.19437
 41 O    -0.00242   -0.01062    0.95575
 42 O    -0.00316   -0.03134    1.32484
 43 Ti    0.00665   -0.53878   -1.27285
 44 Ti   -0.00045   -0.05903   -3.02459
 45 O    -0.87514    1.56296    0.97076
 46 O     0.87783    1.57249    0.97473
 47 O     0.01162    0.02715    0.79512
 48 O     0.00006   -0.00192    2.00612
 49 Ti   -0.00017    0.00569   -3.10963
 50 Ti    0.00014    0.00284    3.25407
 51 O    -2.37595   -0.00097   -1.01825
 52 O     2.37570   -0.00094   -1.01814
 53 O    -0.00125    0.01267    0.82077
 54 O    -0.00042   -0.00280   -1.87783
 55 Ti    0.00543   -0.00117    2.33651
 56 Ti   -0.00424   -0.04587   -0.77116
 57 O    -0.79186    0.02353    0.01842
 58 O     0.78534    0.02071    0.00393
 59 O    -0.00867    0.04822   -1.06413
 60 O     0.00422    0.03207    0.59223
 61 Ti   -0.00959   -0.07464   -1.00145
 62 Ti   -0.00579    0.05899   -1.07121
 63 O    -0.00204   -0.02465    0.20274
 64 O     0.00833   -0.00763    0.19051
 65 O     0.01092   -0.04167    1.36271
 66 O     0.00092   -0.18381    1.21600
 67 Ti    0.00867    0.65233   -1.23044
 68 Ti    0.02519    1.39976   -1.56946
 69 O    -0.96584   -1.59875    1.04600
 70 O     0.95963   -1.62849    1.06571
 71 O     0.00397   -0.41998    0.25445
 72 N     0.01424    0.10175    0.07334
 73 N    -0.05052    0.15790    0.06921
 74 O    -0.01865   -0.33077   -0.14028

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.279598    1.536677   24.208342    ( 0.0000,  0.0000,  0.0000)
  73 N      3.282758    1.355873   25.379765    ( 0.0000,  0.0000,  0.0000)
  74 O      3.257634    2.887427   25.000741    ( 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  10:58:34  -2.94   +inf  -612.231164    3      1      
iter:   2  11:00:38  -3.65  -3.52  -612.264555    3      1      
iter:   3  11:02:42  -4.02  -3.47  -612.243221    3      1      
iter:   4  11:04:46  -3.89  -3.85  -612.237828    2      1      
iter:   5  11:06:50  -4.19  -3.90  -612.247367    3      1      
iter:   6  11:08:54  -4.54  -3.94  -612.244260    1      1      
iter:   7  11:10:58  -4.55  -4.12  -612.244144    2      1      
iter:   8  11:13:01  -4.95  -4.30  -612.241983    2      1      
iter:   9  11:15:05  -5.28  -4.58  -612.241696    2      1      
iter:  10  11:17:09  -5.45  -4.76  -612.241393    2      1      
iter:  11  11:19:13  -5.58  -4.68  -612.241413    2      1      
iter:  12  11:21:17  -5.78  -4.79  -612.241636    2      1      
iter:  13  11:23:20  -5.86  -4.93  -612.241579    2      1      
iter:  14  11:25:24  -6.03  -5.06  -612.242013    2      1      
iter:  15  11:27:28  -6.20  -5.13  -612.241654    2      1      
iter:  16  11:29:32  -6.33  -5.23  -612.241813    2      1      
iter:  17  11:31:36  -6.32  -5.55  -612.241716    2      1      
iter:  18  11:33:40  -6.51  -5.56  -612.241814    2      1      
iter:  19  11:35:44  -6.76  -5.70  -612.241806    2      1      
iter:  20  11:37:48  -6.61  -5.80  -612.241798    2      1      
iter:  21  11:39:51  -6.73  -5.89  -612.241796    2      1      
iter:  22  11:42:07  -6.95  -5.94  -612.241823    2      1      
iter:  23  11:44:29  -7.12  -5.91  -612.241761    2      1      
iter:  24  11:46:50  -7.10  -5.96  -612.241807    2      1      
iter:  25  11:49:12  -7.32  -6.08  -612.241803    2      1      
iter:  26  11:51:33  -7.40  -6.16  -612.241801    2      1      

Converged after 26 iterations.

Dipole moment: (-48.279299, -51.590037, 0.940882) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +649.649593
Potential:     -806.780520
External:        +0.000000
XC:            -486.535664
Entropy (-ST):   -0.287062
Local:          +31.568321
--------------------------
Free energy:   -612.385332
Extrapolated:  -612.241801

Fermi level: -5.85691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.06652    0.19789
  0   295     -6.03860    0.19115
  0   296     -5.72906    0.04840
  0   297     -5.39905    0.00226

  1   294     -6.11786    0.41399
  1   295     -6.06869    0.39672
  1   296     -5.71843    0.08900
  1   297     -5.38804    0.00405



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00449
  1 Ti   -0.00011    0.00563   -3.11026
  2 Ti    0.00011   -0.00186    3.25459
  3 O    -2.37754   -0.00035   -1.01932
  4 O     2.37731   -0.00036   -1.01927
  5 O    -0.00011   -0.00237    0.79693
  6 O    -0.00037    0.00609   -1.87826
  7 Ti    0.00323    0.00367    2.32178
  8 Ti   -0.00194    0.07413   -0.74216
  9 O    -0.74151    0.00300   -0.02506
 10 O     0.73583    0.00978   -0.03626
 11 O    -0.01060    0.02974   -1.06053
 12 O    -0.00195   -0.06046    0.59977
 13 Ti   -0.00077    0.01867   -0.97319
 14 Ti    0.00019   -0.05950   -1.06280
 15 O    -0.02963   -0.02904    0.21395
 16 O     0.03598   -0.01720    0.20172
 17 O     0.00948    0.04870    1.34871
 18 O     0.01196    0.12050    1.22297
 19 Ti    0.00128   -0.02520   -1.09779
 20 Ti    0.00122   -1.41098   -1.67582
 21 O    -0.27195   -0.01056    0.20503
 22 O     0.27031   -0.00224    0.18530
 23 O    -0.00961    0.37723    0.31065
 24 O     0.00001    0.00212    2.00611
 25 Ti   -0.00001   -0.01360   -3.10316
 26 Ti    0.00013   -0.00030    3.25124
 27 O    -2.37648    0.00150   -1.01842
 28 O     2.37626    0.00153   -1.01842
 29 O    -0.00068    0.00863    0.82216
 30 O    -0.00037    0.00449   -1.87500
 31 Ti    0.00206    0.00350    2.33715
 32 Ti   -0.00371   -0.02750   -0.77817
 33 O    -0.78454    0.03190    0.00689
 34 O     0.78117    0.02880    0.00007
 35 O    -0.01170    0.04107   -1.03827
 36 O    -0.00065   -0.00938    0.70467
 37 Ti   -0.00254    0.06615   -0.97979
 38 Ti    0.00155    0.01141   -1.15664
 39 O     0.01111   -0.00540    0.19593
 40 O     0.00178   -0.00332    0.19453
 41 O    -0.00242   -0.01047    0.95637
 42 O    -0.00314   -0.03115    1.32535
 43 Ti    0.00659   -0.53819   -1.27235
 44 Ti   -0.00058   -0.06382   -3.02089
 45 O    -0.87506    1.56243    0.96981
 46 O     0.87796    1.57132    0.97411
 47 O     0.01153    0.02795    0.79470
 48 O     0.00006   -0.00193    2.00629
 49 Ti   -0.00017    0.00569   -3.10978
 50 Ti    0.00014    0.00284    3.25400
 51 O    -2.37599   -0.00097   -1.01820
 52 O     2.37574   -0.00094   -1.01809
 53 O    -0.00125    0.01267    0.82097
 54 O    -0.00042   -0.00281   -1.87765
 55 Ti    0.00543   -0.00116    2.33635
 56 Ti   -0.00424   -0.04587   -0.77182
 57 O    -0.79193    0.02353    0.01852
 58 O     0.78542    0.02071    0.00404
 59 O    -0.00867    0.04823   -1.06377
 60 O     0.00422    0.03216    0.59289
 61 Ti   -0.00959   -0.07490   -1.00227
 62 Ti   -0.00580    0.05896   -1.07223
 63 O    -0.00203   -0.02459    0.20293
 64 O     0.00832   -0.00757    0.19070
 65 O     0.01090   -0.04157    1.36381
 66 O     0.00095   -0.18372    1.21677
 67 Ti    0.00868    0.65092   -1.23094
 68 Ti    0.02539    1.39820   -1.57124
 69 O    -0.96609   -1.59832    1.04597
 70 O     0.95985   -1.62808    1.06567
 71 O     0.00396   -0.41948    0.25543
 72 N    -0.02390    0.25880    0.06618
 73 N    -0.06116    0.24279    0.14445
 74 O    -0.02092   -0.51539   -0.15960

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.284830    1.525585   24.207345    ( 0.0000,  0.0000,  0.0000)
  73 N      3.282110    1.352103   25.377538    ( 0.0000,  0.0000,  0.0000)
  74 O      3.253005    2.887886   25.009690    ( 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  12:19:54  -3.11   +inf  -612.227998    3      1      
iter:   2  12:22:21  -3.81  -3.70  -612.247265    3      1      
iter:   3  12:24:49  -4.16  -3.65  -612.234115    3      1      
iter:   4  12:27:16  -4.11  -3.94  -612.233199    3      1      
iter:   5  12:29:44  -4.31  -4.11  -612.235390    2      1      
iter:   6  12:32:11  -4.75  -4.24  -612.234726    2      1      
iter:   7  12:34:38  -4.79  -4.37  -612.234914    2      1      
iter:   8  12:37:05  -5.38  -4.56  -612.234450    2      1      
iter:   9  12:39:32  -5.48  -4.69  -612.234174    2      1      
iter:  10  12:42:00  -5.68  -4.77  -612.234174    2      1      
iter:  11  12:44:27  -5.83  -4.89  -612.234507    2      1      
iter:  12  12:46:54  -5.97  -4.95  -612.234092    2      1      
iter:  13  12:49:22  -6.05  -5.01  -612.234397    2      1      
iter:  14  12:51:49  -6.27  -5.24  -612.234375    2      1      
iter:  15  12:54:16  -6.35  -5.36  -612.234418    2      1      
iter:  16  12:56:44  -6.39  -5.40  -612.234326    2      1      
iter:  17  12:59:08  -6.70  -5.66  -612.234341    2      1      
iter:  18  13:01:33  -6.73  -5.70  -612.234351    2      1      
iter:  19  13:03:57  -6.94  -5.70  -612.234374    2      1      
iter:  20  13:06:21  -6.86  -5.90  -612.234330    2      1      
iter:  21  13:08:46  -6.97  -6.09  -612.234345    2      1      
iter:  22  13:11:11  -7.04  -6.12  -612.234337    2      1      
iter:  23  13:13:33  -7.25  -6.20  -612.234347    2      1      
iter:  24  13:15:55  -7.44  -6.39  -612.234347    2      1      

Converged after 24 iterations.

Dipole moment: (-48.278092, -51.598618, 0.937998) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +649.484021
Potential:     -806.684077
External:        +0.000000
XC:            -486.458330
Entropy (-ST):   -0.287137
Local:          +31.567608
--------------------------
Free energy:   -612.377915
Extrapolated:  -612.234347

Fermi level: -5.85960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.06918    0.19789
  0   295     -6.04128    0.19115
  0   296     -5.73175    0.04840
  0   297     -5.40207    0.00227

  1   294     -6.12052    0.41398
  1   295     -6.07136    0.39671
  1   296     -5.72116    0.08902
  1   297     -5.39117    0.00407



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00453
  1 Ti   -0.00011    0.00563   -3.11026
  2 Ti    0.00011   -0.00186    3.25449
  3 O    -2.37754   -0.00035   -1.01931
  4 O     2.37731   -0.00036   -1.01925
  5 O    -0.00011   -0.00237    0.79697
  6 O    -0.00037    0.00608   -1.87826
  7 Ti    0.00323    0.00366    2.32174
  8 Ti   -0.00194    0.07412   -0.74219
  9 O    -0.74152    0.00300   -0.02508
 10 O     0.73583    0.00977   -0.03627
 11 O    -0.01060    0.02974   -1.06059
 12 O    -0.00195   -0.06049    0.59978
 13 Ti   -0.00076    0.01872   -0.97333
 14 Ti    0.00018   -0.05945   -1.06254
 15 O    -0.02955   -0.02909    0.21392
 16 O     0.03590   -0.01724    0.20169
 17 O     0.00944    0.04864    1.34895
 18 O     0.01201    0.12021    1.22252
 19 Ti    0.00088   -0.02411   -1.09766
 20 Ti    0.00198   -1.40818   -1.67754
 21 O    -0.27191   -0.01140    0.20461
 22 O     0.27045   -0.00218    0.18601
 23 O    -0.00951    0.37598    0.30968
 24 O     0.00001    0.00212    2.00614
 25 Ti   -0.00001   -0.01360   -3.10317
 26 Ti    0.00013   -0.00030    3.25114
 27 O    -2.37648    0.00150   -1.01841
 28 O     2.37625    0.00153   -1.01841
 29 O    -0.00068    0.00863    0.82221
 30 O    -0.00037    0.00450   -1.87499
 31 Ti    0.00206    0.00350    2.33711
 32 Ti   -0.00371   -0.02749   -0.77820
 33 O    -0.78455    0.03190    0.00687
 34 O     0.78118    0.02880    0.00006
 35 O    -0.01170    0.04108   -1.03833
 36 O    -0.00065   -0.00935    0.70472
 37 Ti   -0.00254    0.06616   -0.97985
 38 Ti    0.00155    0.01138   -1.15631
 39 O     0.01119   -0.00540    0.19588
 40 O     0.00170   -0.00333    0.19448
 41 O    -0.00243   -0.01033    0.95652
 42 O    -0.00310   -0.03091    1.32491
 43 Ti    0.00649   -0.53778   -1.27055
 44 Ti   -0.00080   -0.06945   -3.01505
 45 O    -0.87529    1.56274    0.96831
 46 O     0.87854    1.57054    0.97314
 47 O     0.01134    0.02879    0.79350
 48 O     0.00006   -0.00192    2.00632
 49 Ti   -0.00017    0.00568   -3.10978
 50 Ti    0.00014    0.00284    3.25390
 51 O    -2.37599   -0.00097   -1.01819
 52 O     2.37574   -0.00094   -1.01808
 53 O    -0.00125    0.01268    0.82101
 54 O    -0.00042   -0.00281   -1.87764
 55 Ti    0.00543   -0.00116    2.33631
 56 Ti   -0.00424   -0.04587   -0.77183
 57 O    -0.79194    0.02353    0.01851
 58 O     0.78542    0.02071    0.00403
 59 O    -0.00867    0.04823   -1.06381
 60 O     0.00422    0.03217    0.59292
 61 Ti   -0.00960   -0.07500   -1.00247
 62 Ti   -0.00580    0.05893   -1.07214
 63 O    -0.00194   -0.02454    0.20290
 64 O     0.00823   -0.00752    0.19068
 65 O     0.01087   -0.04156    1.36415
 66 O     0.00101   -0.18367    1.21655
 67 Ti    0.00871    0.64941   -1.23033
 68 Ti    0.02574    1.39754   -1.57218
 69 O    -0.96656   -1.59826    1.04575
 70 O     0.96027   -1.62806    1.06544
 71 O     0.00395   -0.41924    0.25571
 72 N    -0.06098    0.36651    0.00873
 73 N    -0.05899    0.32997    0.25353
 74 O    -0.00278   -0.66738   -0.22830

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.291665    1.516690   24.206032    ( 0.0000,  0.0000,  0.0000)
  73 N      3.280979    1.349024   25.376441    ( 0.0000,  0.0000,  0.0000)
  74 O      3.246920    2.885703   25.017673    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:39:48  -3.22   +inf  -612.221364    3      1      
iter:   2  13:42:16  -3.96  -3.73  -612.242582    3      1      
iter:   3  13:44:43  -4.36  -3.67  -612.229196    3      1      
iter:   4  13:47:11  -4.19  -4.07  -612.227159    2      1      
iter:   5  13:49:38  -4.45  -4.14  -612.230581    2      1      
iter:   6  13:52:05  -4.88  -4.29  -612.229799    2      1      
iter:   7  13:54:33  -4.95  -4.39  -612.230102    2      1      
iter:   8  13:57:00  -5.37  -4.57  -612.229298    2      1      
iter:   9  13:59:28  -5.60  -4.75  -612.229155    2      1      
iter:  10  14:01:55  -5.78  -4.91  -612.228651    2      1      
iter:  11  14:04:21  -5.80  -4.78  -612.229116    2      1      
iter:  12  14:06:46  -6.16  -4.95  -612.229060    2      1      
iter:  13  14:09:14  -6.17  -5.03  -612.229231    2      1      
iter:  14  14:11:41  -6.51  -5.29  -612.229079    2      1      
iter:  15  14:14:06  -6.53  -5.43  -612.229187    2      1      
iter:  16  14:16:31  -6.47  -5.53  -612.229108    2      1      
iter:  17  14:18:56  -6.58  -5.63  -612.229187    2      1      
iter:  18  14:21:20  -6.70  -5.69  -612.229141    2      1      
iter:  19  14:23:46  -6.86  -5.74  -612.229138    1      1      
iter:  20  14:26:12  -6.89  -5.81  -612.229154    2      1      
iter:  21  14:28:38  -7.04  -5.98  -612.229169    2      1      
iter:  22  14:31:05  -7.28  -6.09  -612.229119    2      1      
iter:  23  14:33:31  -7.34  -6.03  -612.229166    2      1      
iter:  24  14:35:57  -7.49  -6.21  -612.229150    2      1      

Converged after 24 iterations.

Dipole moment: (-48.276566, -51.604827, 0.936919) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +649.313541
Potential:     -806.567787
External:        +0.000000
XC:            -486.398017
Entropy (-ST):   -0.287187
Local:          +31.566707
--------------------------
Free energy:   -612.372744
Extrapolated:  -612.229150

Fermi level: -5.86062

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.07018    0.19788
  0   295     -6.04236    0.19117
  0   296     -5.73275    0.04839
  0   297     -5.40353    0.00228

  1   294     -6.12152    0.41397
  1   295     -6.07241    0.39672
  1   296     -5.72210    0.08897
  1   297     -5.39273    0.00409



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00453
  1 Ti   -0.00011    0.00563   -3.11037
  2 Ti    0.00011   -0.00186    3.25440
  3 O    -2.37754   -0.00035   -1.01931
  4 O     2.37731   -0.00036   -1.01926
  5 O    -0.00011   -0.00237    0.79703
  6 O    -0.00037    0.00609   -1.87819
  7 Ti    0.00323    0.00367    2.32167
  8 Ti   -0.00194    0.07412   -0.74242
  9 O    -0.74154    0.00300   -0.02505
 10 O     0.73586    0.00978   -0.03624
 11 O    -0.01060    0.02974   -1.06049
 12 O    -0.00195   -0.06052    0.60001
 13 Ti   -0.00075    0.01874   -0.97365
 14 Ti    0.00017   -0.05942   -1.06267
 15 O    -0.02952   -0.02911    0.21399
 16 O     0.03587   -0.01726    0.20175
 17 O     0.00938    0.04859    1.34944
 18 O     0.01206    0.12005    1.22254
 19 Ti    0.00031   -0.02334   -1.09767
 20 Ti    0.00302   -1.40653   -1.67912
 21 O    -0.27179   -0.01231    0.20401
 22 O     0.27059   -0.00191    0.18692
 23 O    -0.00939    0.37517    0.30896
 24 O     0.00001    0.00212    2.00614
 25 Ti   -0.00001   -0.01359   -3.10328
 26 Ti    0.00013   -0.00030    3.25104
 27 O    -2.37648    0.00150   -1.01841
 28 O     2.37625    0.00153   -1.01841
 29 O    -0.00068    0.00863    0.82228
 30 O    -0.00037    0.00449   -1.87492
 31 Ti    0.00206    0.00349    2.33704
 32 Ti   -0.00371   -0.02750   -0.77845
 33 O    -0.78458    0.03190    0.00690
 34 O     0.78120    0.02880    0.00009
 35 O    -0.01170    0.04108   -1.03822
 36 O    -0.00065   -0.00935    0.70498
 37 Ti   -0.00254    0.06622   -0.98008
 38 Ti    0.00155    0.01135   -1.15643
 39 O     0.01123   -0.00541    0.19593
 40 O     0.00165   -0.00334    0.19452
 41 O    -0.00244   -0.01025    0.95679
 42 O    -0.00304   -0.03078    1.32492
 43 Ti    0.00633   -0.53791   -1.26996
 44 Ti   -0.00107   -0.07216   -3.01333
 45 O    -0.87515    1.56332    0.96729
 46 O     0.87885    1.56970    0.97286
 47 O     0.01111    0.02934    0.79311
 48 O     0.00006   -0.00192    2.00632
 49 Ti   -0.00017    0.00568   -3.10990
 50 Ti    0.00014    0.00284    3.25380
 51 O    -2.37599   -0.00097   -1.01819
 52 O     2.37574   -0.00094   -1.01808
 53 O    -0.00125    0.01268    0.82108
 54 O    -0.00042   -0.00281   -1.87757
 55 Ti    0.00544   -0.00117    2.33624
 56 Ti   -0.00424   -0.04587   -0.77206
 57 O    -0.79197    0.02353    0.01854
 58 O     0.78545    0.02071    0.00405
 59 O    -0.00867    0.04823   -1.06369
 60 O     0.00422    0.03221    0.59315
 61 Ti   -0.00960   -0.07507   -1.00277
 62 Ti   -0.00581    0.05894   -1.07240
 63 O    -0.00190   -0.02451    0.20295
 64 O     0.00820   -0.00749    0.19074
 65 O     0.01083   -0.04154    1.36457
 66 O     0.00109   -0.18365    1.21669
 67 Ti    0.00873    0.64877   -1.23035
 68 Ti    0.02622    1.39707   -1.57293
 69 O    -0.96681   -1.59814    1.04573
 70 O     0.96045   -1.62798    1.06540
 71 O     0.00393   -0.41911    0.25602
 72 N    -0.02673    0.36339    0.02091
 73 N    -0.04363    0.39757    0.25599
 74 O    -0.00478   -0.75524   -0.23791

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.297809    1.513205   24.205708    ( 0.0000,  0.0000,  0.0000)
  73 N      3.280015    1.347769   25.376032    ( 0.0000,  0.0000,  0.0000)
  74 O      3.241340    2.882025   25.020659    ( 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  14:57:27  -3.59   +inf  -612.236062    3      1      
iter:   2  14:59:56  -4.33  -3.89  -612.221041    2      1      
iter:   3  15:02:25  -4.74  -3.84  -612.229913    3      1      
iter:   4  15:04:53  -4.67  -4.25  -612.228980    3      1      
iter:   5  15:07:20  -4.88  -4.35  -612.229734    3      1      
iter:   6  15:09:48  -5.39  -4.43  -612.228957    2      1      
iter:   7  15:12:17  -5.54  -4.56  -612.228750    2      1      
iter:   8  15:14:46  -5.88  -4.76  -612.229047    2      1      
iter:   9  15:17:15  -5.99  -4.86  -612.228923    2      1      
iter:  10  15:19:44  -6.19  -4.92  -612.229512    2      1      
iter:  11  15:22:13  -6.40  -4.98  -612.229156    2      1      
iter:  12  15:24:42  -6.62  -5.19  -612.229096    2      1      
iter:  13  15:27:11  -6.77  -5.30  -612.229094    2      1      
iter:  14  15:29:40  -6.87  -5.39  -612.229102    2      1      
iter:  15  15:32:09  -7.06  -5.49  -612.229081    2      1      
iter:  16  15:34:38  -7.14  -5.69  -612.229267    2      1      
iter:  17  15:37:06  -7.30  -5.63  -612.229120    2      1      
iter:  18  15:39:35  -7.50  -5.89  -612.229124    2      1      

Converged after 18 iterations.

Dipole moment: (-48.275221, -51.606968, 0.938398) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +649.377442
Potential:     -806.614322
External:        +0.000000
XC:            -486.415510
Entropy (-ST):   -0.287140
Local:          +31.566836
--------------------------
Free energy:   -612.372694
Extrapolated:  -612.229124

Fermi level: -5.85925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.06885    0.19789
  0   295     -6.04114    0.19121
  0   296     -5.73134    0.04838
  0   297     -5.40255    0.00228

  1   294     -6.12017    0.41398
  1   295     -6.07113    0.39676
  1   296     -5.72057    0.08885
  1   297     -5.39178    0.00411



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00441
  1 Ti   -0.00011    0.00563   -3.11053
  2 Ti    0.00011   -0.00186    3.25437
  3 O    -2.37756   -0.00035   -1.01929
  4 O     2.37733   -0.00036   -1.01923
  5 O    -0.00011   -0.00237    0.79715
  6 O    -0.00037    0.00609   -1.87813
  7 Ti    0.00323    0.00367    2.32156
  8 Ti   -0.00194    0.07412   -0.74277
  9 O    -0.74158    0.00300   -0.02501
 10 O     0.73590    0.00978   -0.03620
 11 O    -0.01060    0.02974   -1.06033
 12 O    -0.00195   -0.06056    0.60034
 13 Ti   -0.00074    0.01871   -0.97426
 14 Ti    0.00016   -0.05942   -1.06343
 15 O    -0.02954   -0.02911    0.21406
 16 O     0.03590   -0.01726    0.20180
 17 O     0.00932    0.04858    1.34991
 18 O     0.01211    0.12005    1.22301
 19 Ti   -0.00029   -0.02321   -1.09759
 20 Ti    0.00403   -1.40644   -1.67983
 21 O    -0.27170   -0.01275    0.20387
 22 O     0.27077   -0.00134    0.18801
 23 O    -0.00941    0.37505    0.30981
 24 O     0.00001    0.00212    2.00602
 25 Ti   -0.00001   -0.01360   -3.10343
 26 Ti    0.00013   -0.00030    3.25102
 27 O    -2.37650    0.00150   -1.01838
 28 O     2.37628    0.00153   -1.01839
 29 O    -0.00068    0.00863    0.82240
 30 O    -0.00037    0.00449   -1.87486
 31 Ti    0.00206    0.00350    2.33693
 32 Ti   -0.00371   -0.02750   -0.77880
 33 O    -0.78462    0.03190    0.00694
 34 O     0.78124    0.02881    0.00013
 35 O    -0.01170    0.04108   -1.03806
 36 O    -0.00066   -0.00936    0.70530
 37 Ti   -0.00255    0.06633   -0.98063
 38 Ti    0.00155    0.01135   -1.15721
 39 O     0.01123   -0.00543    0.19599
 40 O     0.00166   -0.00336    0.19458
 41 O    -0.00245   -0.01025    0.95692
 42 O    -0.00298   -0.03079    1.32539
 43 Ti    0.00616   -0.53821   -1.27025
 44 Ti   -0.00134   -0.07150   -3.01510
 45 O    -0.87480    1.56361    0.96742
 46 O     0.87890    1.56882    0.97367
 47 O     0.01098    0.02929    0.79419
 48 O     0.00006   -0.00192    2.00620
 49 Ti   -0.00017    0.00568   -3.11005
 50 Ti    0.00014    0.00284    3.25378
 51 O    -2.37601   -0.00097   -1.01816
 52 O     2.37577   -0.00094   -1.01806
 53 O    -0.00124    0.01267    0.82120
 54 O    -0.00042   -0.00281   -1.87752
 55 Ti    0.00544   -0.00117    2.33612
 56 Ti   -0.00424   -0.04587   -0.77242
 57 O    -0.79201    0.02353    0.01858
 58 O     0.78549    0.02070    0.00409
 59 O    -0.00867    0.04823   -1.06354
 60 O     0.00422    0.03225    0.59346
 61 Ti   -0.00961   -0.07513   -1.00332
 62 Ti   -0.00581    0.05896   -1.07318
 63 O    -0.00192   -0.02450    0.20300
 64 O     0.00822   -0.00748    0.19080
 65 O     0.01078   -0.04152    1.36490
 66 O     0.00116   -0.18367    1.21711
 67 Ti    0.00877    0.64894   -1.23073
 68 Ti    0.02666    1.39684   -1.57303
 69 O    -0.96669   -1.59791    1.04591
 70 O     0.96026   -1.62782    1.06559
 71 O     0.00387   -0.41897    0.25688
 72 N    -0.06063    0.37394    0.00658
 73 N    -0.02784    0.39891    0.29203
 74 O    -0.00158   -0.74119   -0.23269

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.302821    1.513639   24.206144    ( 0.0000,  0.0000,  0.0000)
  73 N      3.279276    1.348022   25.376641    ( 0.0000,  0.0000,  0.0000)
  74 O      3.236407    2.877257   25.021111    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:14:53  -3.65   +inf  -612.247055    3      1      
iter:   2  16:17:22  -4.29  -3.68  -612.217260    3      1      
iter:   3  16:19:51  -4.66  -3.60  -612.233642    3      1      
iter:   4  16:22:20  -4.78  -4.15  -612.231297    3      1      
iter:   5  16:24:49  -4.91  -4.22  -612.234724    3      1      
iter:   6  16:27:18  -5.07  -4.24  -612.231715    2      1      
iter:   7  16:29:47  -5.50  -4.41  -612.231250    3      1      
iter:   8  16:32:15  -5.86  -4.48  -612.232344    2      1      
iter:   9  16:34:43  -6.09  -4.68  -612.232463    2      1      
iter:  10  16:37:12  -6.35  -4.91  -612.232638    2      1      
iter:  11  16:39:40  -6.61  -4.98  -612.232500    2      1      
iter:  12  16:42:09  -6.73  -5.18  -612.232474    2      1      
iter:  13  16:44:38  -7.15  -5.31  -612.232520    2      1      
iter:  14  16:47:06  -7.18  -5.41  -612.232532    2      1      
iter:  15  16:49:32  -7.37  -5.54  -612.232635    2      1      
iter:  16  16:51:57  -7.66  -5.62  -612.232516    2      1      

Converged after 16 iterations.

Dipole moment: (-48.274068, -51.606005, 0.942297) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +649.565029
Potential:     -806.742882
External:        +0.000000
XC:            -486.478901
Entropy (-ST):   -0.287055
Local:          +31.567766
--------------------------
Free energy:   -612.376043
Extrapolated:  -612.232516

Fermi level: -5.85559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.06525    0.19791
  0   295     -6.03765    0.19125
  0   296     -5.72763    0.04836
  0   297     -5.39930    0.00229

  1   294     -6.11655    0.41399
  1   295     -6.06758    0.39681
  1   296     -5.71668    0.08870
  1   297     -5.38850    0.00412



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00434
  1 Ti   -0.00011    0.00563   -3.11067
  2 Ti    0.00011   -0.00186    3.25448
  3 O    -2.37759   -0.00035   -1.01934
  4 O     2.37736   -0.00036   -1.01928
  5 O    -0.00011   -0.00237    0.79726
  6 O    -0.00037    0.00609   -1.87802
  7 Ti    0.00323    0.00366    2.32138
  8 Ti   -0.00194    0.07412   -0.74337
  9 O    -0.74163    0.00300   -0.02493
 10 O     0.73595    0.00977   -0.03612
 11 O    -0.01060    0.02975   -1.06004
 12 O    -0.00195   -0.06061    0.60080
 13 Ti   -0.00073    0.01863   -0.97502
 14 Ti    0.00016   -0.05945   -1.06467
 15 O    -0.02967   -0.02909    0.21423
 16 O     0.03603   -0.01723    0.20197
 17 O     0.00928    0.04853    1.35060
 18 O     0.01215    0.12017    1.22405
 19 Ti   -0.00070   -0.02355   -1.09860
 20 Ti    0.00480   -1.40699   -1.68071
 21 O    -0.27129   -0.01305    0.20339
 22 O     0.27055   -0.00067    0.18879
 23 O    -0.00918    0.37583    0.31108
 24 O     0.00001    0.00212    2.00596
 25 Ti   -0.00001   -0.01361   -3.10357
 26 Ti    0.00013   -0.00030    3.25113
 27 O    -2.37653    0.00150   -1.01843
 28 O     2.37631    0.00153   -1.01844
 29 O    -0.00068    0.00863    0.82251
 30 O    -0.00037    0.00450   -1.87476
 31 Ti    0.00206    0.00350    2.33675
 32 Ti   -0.00371   -0.02750   -0.77941
 33 O    -0.78467    0.03190    0.00703
 34 O     0.78129    0.02881    0.00021
 35 O    -0.01170    0.04109   -1.03776
 36 O    -0.00066   -0.00938    0.70575
 37 Ti   -0.00255    0.06653   -0.98137
 38 Ti    0.00155    0.01139   -1.15845
 39 O     0.01111   -0.00545    0.19614
 40 O     0.00177   -0.00339    0.19472
 41 O    -0.00246   -0.01029    0.95699
 42 O    -0.00294   -0.03090    1.32647
 43 Ti    0.00604   -0.53877   -1.27157
 44 Ti   -0.00146   -0.06857   -3.02057
 45 O    -0.87443    1.56376    0.96927
 46 O     0.87891    1.56781    0.97616
 47 O     0.01077    0.02870    0.79611
 48 O     0.00006   -0.00193    2.00613
 49 Ti   -0.00017    0.00569   -3.11019
 50 Ti    0.00014    0.00284    3.25389
 51 O    -2.37604   -0.00097   -1.01821
 52 O     2.37579   -0.00094   -1.01811
 53 O    -0.00124    0.01267    0.82130
 54 O    -0.00042   -0.00281   -1.87741
 55 Ti    0.00544   -0.00116    2.33595
 56 Ti   -0.00424   -0.04587   -0.77300
 57 O    -0.79205    0.02352    0.01866
 58 O     0.78553    0.02070    0.00418
 59 O    -0.00867    0.04823   -1.06325
 60 O     0.00421    0.03230    0.59390
 61 Ti   -0.00962   -0.07519   -1.00398
 62 Ti   -0.00582    0.05896   -1.07434
 63 O    -0.00205   -0.02451    0.20314
 64 O     0.00835   -0.00748    0.19093
 65 O     0.01074   -0.04147    1.36537
 66 O     0.00121   -0.18372    1.21808
 67 Ti    0.00879    0.64985   -1.23195
 68 Ti    0.02703    1.39660   -1.57363
 69 O    -0.96617   -1.59757    1.04652
 70 O     0.95968   -1.62749    1.06620
 71 O     0.00388   -0.41913    0.25742
 72 N    -0.08979    0.33650   -0.01848
 73 N    -0.01740    0.34706    0.31658
 74 O    -0.00786   -0.67735   -0.22687

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.307675    1.515817   24.206789    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278648    1.349098   25.378753    ( 0.0000,  0.0000,  0.0000)
  74 O      3.230753    2.870349   25.021177    ( 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  17:47:38  -3.37   +inf  -612.253146    3      1      
iter:   2  17:50:07  -3.99  -3.64  -612.223261    3      1      
iter:   3  17:52:36  -4.29  -3.56  -612.239997    3      1      
iter:   4  17:55:04  -4.49  -4.03  -612.237365    3      1      
iter:   5  17:57:32  -4.63  -4.12  -612.240096    3      1      
iter:   6  18:00:00  -4.83  -4.18  -612.236696    2      1      
iter:   7  18:02:27  -5.18  -4.31  -612.236855    2      1      
iter:   8  18:04:54  -5.50  -4.39  -612.237863    2      1      
iter:   9  18:07:22  -5.90  -4.60  -612.238169    2      1      
iter:  10  18:09:50  -6.25  -4.85  -612.238068    2      1      
iter:  11  18:12:16  -6.57  -4.92  -612.238349    2      1      
iter:  12  18:14:43  -6.74  -5.16  -612.238062    2      1      
iter:  13  18:17:11  -7.03  -5.16  -612.238301    2      1      
iter:  14  18:19:38  -7.33  -5.30  -612.238243    2      1      
iter:  15  18:22:05  -7.31  -5.44  -612.238178    2      1      
iter:  16  18:24:30  -7.64  -5.65  -612.238147    1      1      

Converged after 16 iterations.

Dipole moment: (-48.272879, -51.602787, 0.947629) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +649.749129
Potential:     -806.856650
External:        +0.000000
XC:            -486.555817
Entropy (-ST):   -0.286859
Local:          +31.568620
--------------------------
Free energy:   -612.381577
Extrapolated:  -612.238147

Fermi level: -5.85062

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.06039    0.19793
  0   295     -6.03310    0.19136
  0   296     -5.72256    0.04832
  0   297     -5.39480    0.00230

  1   294     -6.11162    0.41400
  1   295     -6.06288    0.39692
  1   296     -5.71135    0.08843
  1   297     -5.38394    0.00414



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00427
  1 Ti   -0.00011    0.00563   -3.11110
  2 Ti    0.00011   -0.00186    3.25432
  3 O    -2.37772   -0.00035   -1.01938
  4 O     2.37749   -0.00036   -1.01933
  5 O    -0.00011   -0.00237    0.79759
  6 O    -0.00037    0.00609   -1.87770
  7 Ti    0.00323    0.00366    2.32111
  8 Ti   -0.00194    0.07411   -0.74415
  9 O    -0.74170    0.00300   -0.02484
 10 O     0.73602    0.00977   -0.03603
 11 O    -0.01060    0.02975   -1.05963
 12 O    -0.00195   -0.06067    0.60150
 13 Ti   -0.00072    0.01851   -0.97571
 14 Ti    0.00015   -0.05950   -1.06586
 15 O    -0.02977   -0.02906    0.21454
 16 O     0.03614   -0.01719    0.20226
 17 O     0.00923    0.04851    1.35152
 18 O     0.01220    0.12041    1.22527
 19 Ti   -0.00117   -0.02423   -1.09987
 20 Ti    0.00562   -1.40848   -1.68170
 21 O    -0.27097   -0.01320    0.20251
 22 O     0.27039    0.00004    0.18902
 23 O    -0.00903    0.37695    0.31207
 24 O     0.00001    0.00212    2.00588
 25 Ti   -0.00001   -0.01361   -3.10402
 26 Ti    0.00013   -0.00030    3.25096
 27 O    -2.37666    0.00150   -1.01848
 28 O     2.37644    0.00153   -1.01848
 29 O    -0.00068    0.00863    0.82284
 30 O    -0.00037    0.00450   -1.87443
 31 Ti    0.00205    0.00347    2.33646
 32 Ti   -0.00371   -0.02751   -0.78021
 33 O    -0.78473    0.03191    0.00712
 34 O     0.78136    0.02882    0.00030
 35 O    -0.01170    0.04109   -1.03734
 36 O    -0.00066   -0.00940    0.70645
 37 Ti   -0.00255    0.06683   -0.98193
 38 Ti    0.00155    0.01145   -1.15966
 39 O     0.01105   -0.00547    0.19645
 40 O     0.00183   -0.00341    0.19503
 41 O    -0.00246   -0.01039    0.95738
 42 O    -0.00289   -0.03110    1.32774
 43 Ti    0.00594   -0.53961   -1.27417
 44 Ti   -0.00162   -0.06340   -3.02917
 45 O    -0.87388    1.56411    0.97084
 46 O     0.87869    1.56708    0.97831
 47 O     0.01062    0.02797    0.79819
 48 O     0.00006   -0.00193    2.00606
 49 Ti   -0.00017    0.00570   -3.11063
 50 Ti    0.00014    0.00284    3.25373
 51 O    -2.37617   -0.00097   -1.01826
 52 O     2.37592   -0.00094   -1.01815
 53 O    -0.00124    0.01267    0.82163
 54 O    -0.00042   -0.00281   -1.87709
 55 Ti    0.00544   -0.00113    2.33566
 56 Ti   -0.00424   -0.04586   -0.77377
 57 O    -0.79212    0.02352    0.01876
 58 O     0.78560    0.02070    0.00427
 59 O    -0.00867    0.04824   -1.06285
 60 O     0.00421    0.03237    0.59457
 61 Ti   -0.00963   -0.07525   -1.00443
 62 Ti   -0.00582    0.05898   -1.07543
 63 O    -0.00215   -0.02454    0.20342
 64 O     0.00846   -0.00752    0.19122
 65 O     0.01071   -0.04143    1.36590
 66 O     0.00127   -0.18381    1.21915
 67 Ti    0.00881    0.65138   -1.23390
 68 Ti    0.02740    1.39645   -1.57423
 69 O    -0.96556   -1.59736    1.04675
 70 O     0.95901   -1.62730    1.06644
 71 O     0.00387   -0.41949    0.25757
 72 N    -0.07546    0.29056    0.02357
 73 N    -0.00672    0.28445    0.25066
 74 O     0.01283   -0.55837   -0.20639

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.313726    1.517885   24.208672    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278210    1.351079   25.381155    ( 0.0000,  0.0000,  0.0000)
  74 O      3.224278    2.860912   25.023451    ( 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  19:02:35  -3.16   +inf  -612.275622    3      1      
iter:   2  19:05:03  -3.76  -3.38  -612.216927    3      1      
iter:   3  19:07:31  -4.10  -3.30  -612.247848    3      1      
iter:   4  19:09:59  -4.28  -3.82  -612.238644    3      1      
iter:   5  19:12:26  -4.37  -3.83  -612.251493    3      1      
iter:   6  19:14:53  -4.43  -3.84  -612.241369    3      1      
iter:   7  19:17:20  -5.00  -4.11  -612.238037    3      1      
iter:   8  19:19:48  -5.27  -4.04  -612.243071    3      1      
iter:   9  19:22:15  -5.67  -4.45  -612.242594    2      1      
iter:  10  19:24:42  -5.81  -4.51  -612.243028    2      1      
iter:  11  19:27:10  -6.16  -4.67  -612.242860    2      1      
iter:  12  19:29:37  -6.49  -4.84  -612.242821    2      1      
iter:  13  19:32:00  -6.54  -4.90  -612.243026    2      1      
iter:  14  19:34:28  -7.09  -5.20  -612.242955    2      1      
iter:  15  19:36:55  -7.06  -5.18  -612.243177    2      1      
iter:  16  19:39:19  -7.34  -5.33  -612.242921    2      1      
iter:  17  19:41:44  -7.40  -5.38  -612.243093    2      1      

Converged after 17 iterations.

Dipole moment: (-48.271462, -51.598107, 0.953604) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.191442
Potential:     -807.159285
External:        +0.000000
XC:            -486.701895
Entropy (-ST):   -0.286461
Local:          +31.569876
--------------------------
Free energy:   -612.386324
Extrapolated:  -612.243093

Fermi level: -5.84482

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.05485    0.19799
  0   295     -6.02764    0.19145
  0   296     -5.71652    0.04823
  0   297     -5.38956    0.00232

  1   294     -6.10608    0.41408
  1   295     -6.05736    0.39705
  1   296     -5.70498    0.08803
  1   297     -5.37864    0.00416



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00468
  1 Ti   -0.00011    0.00563   -3.11075
  2 Ti    0.00011   -0.00186    3.25480
  3 O    -2.37790   -0.00035   -1.01914
  4 O     2.37767   -0.00036   -1.01909
  5 O    -0.00011   -0.00236    0.79802
  6 O    -0.00037    0.00609   -1.87755
  7 Ti    0.00323    0.00364    2.32106
  8 Ti   -0.00194    0.07412   -0.74481
  9 O    -0.74179    0.00300   -0.02463
 10 O     0.73612    0.00977   -0.03582
 11 O    -0.01060    0.02977   -1.05901
 12 O    -0.00195   -0.06075    0.60240
 13 Ti   -0.00071    0.01832   -0.97711
 14 Ti    0.00015   -0.05955   -1.06803
 15 O    -0.02991   -0.02902    0.21474
 16 O     0.03627   -0.01715    0.20246
 17 O     0.00917    0.04853    1.35289
 18 O     0.01225    0.12068    1.22673
 19 Ti   -0.00172   -0.02500   -1.10090
 20 Ti    0.00659   -1.41058   -1.68339
 21 O    -0.27073   -0.01332    0.20200
 22 O     0.27034    0.00095    0.18980
 23 O    -0.00882    0.37809    0.31389
 24 O     0.00001    0.00212    2.00632
 25 Ti   -0.00001   -0.01363   -3.10367
 26 Ti    0.00013   -0.00029    3.25146
 27 O    -2.37684    0.00150   -1.01824
 28 O     2.37661    0.00153   -1.01824
 29 O    -0.00068    0.00863    0.82326
 30 O    -0.00037    0.00449   -1.87428
 31 Ti    0.00205    0.00350    2.33640
 32 Ti   -0.00371   -0.02750   -0.78086
 33 O    -0.78483    0.03191    0.00733
 34 O     0.78145    0.02882    0.00051
 35 O    -0.01170    0.04109   -1.03671
 36 O    -0.00066   -0.00945    0.70738
 37 Ti   -0.00255    0.06702   -0.98336
 38 Ti    0.00155    0.01154   -1.16188
 39 O     0.01096   -0.00549    0.19668
 40 O     0.00192   -0.00344    0.19526
 41 O    -0.00247   -0.01049    0.95800
 42 O    -0.00285   -0.03136    1.32942
 43 Ti    0.00579   -0.54053   -1.27720
 44 Ti   -0.00177   -0.05675   -3.03920
 45 O    -0.87318    1.56444    0.97290
 46 O     0.87842    1.56609    0.98116
 47 O     0.01043    0.02721    0.80131
 48 O     0.00006   -0.00193    2.00647
 49 Ti   -0.00017    0.00571   -3.11028
 50 Ti    0.00014    0.00284    3.25422
 51 O    -2.37635   -0.00097   -1.01802
 52 O     2.37610   -0.00094   -1.01791
 53 O    -0.00124    0.01266    0.82205
 54 O    -0.00042   -0.00281   -1.87694
 55 Ti    0.00544   -0.00113    2.33562
 56 Ti   -0.00424   -0.04589   -0.77442
 57 O    -0.79222    0.02351    0.01897
 58 O     0.78570    0.02069    0.00448
 59 O    -0.00867    0.04825   -1.06225
 60 O     0.00421    0.03246    0.59543
 61 Ti   -0.00964   -0.07516   -1.00571
 62 Ti   -0.00583    0.05897   -1.07746
 63 O    -0.00227   -0.02458    0.20360
 64 O     0.00858   -0.00755    0.19141
 65 O     0.01067   -0.04143    1.36669
 66 O     0.00133   -0.18394    1.22050
 67 Ti    0.00884    0.65311   -1.23591
 68 Ti    0.02784    1.39651   -1.57469
 69 O    -0.96490   -1.59703    1.04722
 70 O     0.95830   -1.62699    1.06691
 71 O     0.00385   -0.41976    0.25826
 72 N    -0.04476    0.22543   -0.07857
 73 N     0.00150    0.14927    0.29288
 74 O     0.04414   -0.32006   -0.18058

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.319630    1.517644   24.209154    ( 0.0000,  0.0000,  0.0000)
  73 N      3.277936    1.351423   25.384006    ( 0.0000,  0.0000,  0.0000)
  74 O      3.218525    2.853591   25.028230    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:55:04  -3.30   +inf  -612.242255    3      1      
iter:   2  20:57:32  -3.93  -4.00  -612.249618    3      1      
iter:   3  20:59:59  -4.22  -3.95  -612.244537    2      1      
iter:   4  21:02:26  -4.50  -4.14  -612.244721    2      1      
iter:   5  21:04:54  -4.68  -4.25  -612.244645    3      1      
iter:   6  21:07:21  -5.26  -4.43  -612.244114    2      1      
iter:   7  21:09:48  -5.18  -4.54  -612.244339    2      1      
iter:   8  21:12:15  -5.82  -4.72  -612.244239    2      1      
iter:   9  21:14:43  -5.94  -4.82  -612.244774    2      1      
iter:  10  21:17:10  -6.07  -4.90  -612.244288    2      1      
iter:  11  21:19:37  -6.54  -5.05  -612.244403    2      1      
iter:  12  21:22:04  -6.59  -5.13  -612.244357    2      1      
iter:  13  21:24:32  -6.84  -5.23  -612.244695    2      1      
iter:  14  21:26:59  -6.94  -5.25  -612.244525    2      1      
iter:  15  21:29:19  -7.22  -5.49  -612.244559    2      1      
iter:  16  21:31:44  -7.18  -5.55  -612.244468    2      1      
iter:  17  21:34:09  -7.56  -5.69  -612.244530    2      1      

Converged after 17 iterations.

Dipole moment: (-48.270188, -51.595656, 0.956594) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.220430
Potential:     -807.157894
External:        +0.000000
XC:            -486.734119
Entropy (-ST):   -0.286382
Local:          +31.570243
--------------------------
Free energy:   -612.387721
Extrapolated:  -612.244530

Fermi level: -5.84205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.05215    0.19800
  0   295     -6.02510    0.19152
  0   296     -5.71371    0.04822
  0   297     -5.38725    0.00233

  1   294     -6.10334    0.41408
  1   295     -6.05475    0.39711
  1   296     -5.70192    0.08783
  1   297     -5.37632    0.00418



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00473
  1 Ti   -0.00011    0.00564   -3.11107
  2 Ti    0.00011   -0.00186    3.25463
  3 O    -2.37796   -0.00035   -1.01923
  4 O     2.37773   -0.00036   -1.01918
  5 O    -0.00011   -0.00236    0.79795
  6 O    -0.00037    0.00609   -1.87749
  7 Ti    0.00323    0.00366    2.32097
  8 Ti   -0.00194    0.07409   -0.74524
  9 O    -0.74184    0.00300   -0.02460
 10 O     0.73616    0.00978   -0.03579
 11 O    -0.01060    0.02978   -1.05882
 12 O    -0.00195   -0.06073    0.60281
 13 Ti   -0.00069    0.01824   -0.97701
 14 Ti    0.00014   -0.05966   -1.06828
 15 O    -0.03004   -0.02900    0.21505
 16 O     0.03640   -0.01713    0.20276
 17 O     0.00913    0.04847    1.35336
 18 O     0.01229    0.12083    1.22748
 19 Ti   -0.00228   -0.02526   -1.10179
 20 Ti    0.00755   -1.41191   -1.68370
 21 O    -0.27057   -0.01365    0.20091
 22 O     0.27041    0.00153    0.18979
 23 O    -0.00876    0.37903    0.31288
 24 O     0.00001    0.00212    2.00636
 25 Ti   -0.00001   -0.01364   -3.10399
 26 Ti    0.00013   -0.00030    3.25127
 27 O    -2.37690    0.00150   -1.01832
 28 O     2.37667    0.00153   -1.01833
 29 O    -0.00068    0.00863    0.82321
 30 O    -0.00037    0.00450   -1.87421
 31 Ti    0.00205    0.00345    2.33630
 32 Ti   -0.00371   -0.02751   -0.78134
 33 O    -0.78486    0.03192    0.00736
 34 O     0.78149    0.02882    0.00054
 35 O    -0.01170    0.04109   -1.03649
 36 O    -0.00066   -0.00947    0.70783
 37 Ti   -0.00255    0.06719   -0.98327
 38 Ti    0.00156    0.01161   -1.16216
 39 O     0.01088   -0.00546    0.19692
 40 O     0.00200   -0.00342    0.19549
 41 O    -0.00247   -0.01055    0.95848
 42 O    -0.00279   -0.03138    1.33009
 43 Ti    0.00557   -0.54208   -1.27910
 44 Ti   -0.00188   -0.05324   -3.04573
 45 O    -0.87271    1.56525    0.97365
 46 O     0.87835    1.56578    0.98266
 47 O     0.01026    0.02694    0.80225
 48 O     0.00006   -0.00193    2.00652
 49 Ti   -0.00017    0.00572   -3.11061
 50 Ti    0.00014    0.00285    3.25404
 51 O    -2.37641   -0.00097   -1.01810
 52 O     2.37616   -0.00094   -1.01800
 53 O    -0.00124    0.01266    0.82199
 54 O    -0.00042   -0.00282   -1.87687
 55 Ti    0.00544   -0.00111    2.33551
 56 Ti   -0.00424   -0.04585   -0.77484
 57 O    -0.79225    0.02351    0.01900
 58 O     0.78574    0.02069    0.00451
 59 O    -0.00867    0.04824   -1.06207
 60 O     0.00421    0.03244    0.59582
 61 Ti   -0.00964   -0.07517   -1.00550
 62 Ti   -0.00583    0.05902   -1.07757
 63 O    -0.00237   -0.02463    0.20386
 64 O     0.00869   -0.00760    0.19167
 65 O     0.01064   -0.04141    1.36688
 66 O     0.00140   -0.18409    1.22122
 67 Ti    0.00887    0.65488   -1.23758
 68 Ti    0.02823    1.39680   -1.57493
 69 O    -0.96451   -1.59705    1.04742
 70 O     0.95783   -1.62705    1.06712
 71 O     0.00379   -0.42039    0.25735
 72 N    -0.03849    0.16341    0.03005
 73 N     0.01381    0.11381    0.13612
 74 O     0.00634   -0.23056   -0.15730

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.325240    1.516239   24.210984    ( 0.0000,  0.0000,  0.0000)
  73 N      3.277893    1.351761   25.385026    ( 0.0000,  0.0000,  0.0000)
  74 O      3.212594    2.847020   25.033744    ( 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  22:20:00  -3.41   +inf  -612.264967    3      1      
iter:   2  22:22:28  -4.11  -3.54  -612.225141    3      1      
iter:   3  22:24:56  -4.54  -3.47  -612.246321    3      1      
iter:   4  22:27:23  -4.62  -3.96  -612.242742    3      1      
iter:   5  22:29:50  -4.71  -4.07  -612.249764    3      1      
iter:   6  22:32:18  -4.85  -4.02  -612.245432    3      1      
iter:   7  22:34:41  -5.25  -4.26  -612.241947    3      1      
iter:   8  22:37:08  -5.58  -4.27  -612.244399    3      1      
iter:   9  22:39:36  -5.98  -4.56  -612.244285    2      1      
iter:  10  22:42:03  -6.05  -4.64  -612.244650    2      1      
iter:  11  22:44:32  -6.32  -4.76  -612.244435    2      1      
iter:  12  22:46:59  -6.61  -4.97  -612.244440    2      1      
iter:  13  22:49:27  -6.67  -5.05  -612.244411    2      1      
iter:  14  22:51:55  -7.02  -5.25  -612.244689    2      1      
iter:  15  22:54:22  -7.13  -5.34  -612.244515    2      1      
iter:  16  22:56:50  -7.24  -5.42  -612.244557    2      1      
iter:  17  22:59:14  -7.30  -5.59  -612.244557    2      1      
iter:  18  23:01:39  -7.54  -5.68  -612.244570    2      1      

Converged after 18 iterations.

Dipole moment: (-48.268864, -51.594349, 0.958990) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.561944
Potential:     -807.402537
External:        +0.000000
XC:            -486.832080
Entropy (-ST):   -0.286345
Local:          +31.571275
--------------------------
Free energy:   -612.387742
Extrapolated:  -612.244570

Fermi level: -5.83983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04996    0.19801
  0   295     -6.02309    0.19157
  0   296     -5.71147    0.04821
  0   297     -5.38547    0.00234

  1   294     -6.10111    0.41408
  1   295     -6.05265    0.39716
  1   296     -5.69950    0.08768
  1   297     -5.37453    0.00420



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00461
  1 Ti   -0.00011    0.00564   -3.11127
  2 Ti    0.00011   -0.00186    3.25459
  3 O    -2.37798   -0.00035   -1.01925
  4 O     2.37775   -0.00036   -1.01920
  5 O    -0.00011   -0.00236    0.79806
  6 O    -0.00037    0.00610   -1.87736
  7 Ti    0.00323    0.00366    2.32078
  8 Ti   -0.00194    0.07408   -0.74578
  9 O    -0.74191    0.00300   -0.02455
 10 O     0.73623    0.00978   -0.03574
 11 O    -0.01060    0.02978   -1.05853
 12 O    -0.00194   -0.06079    0.60330
 13 Ti   -0.00069    0.01813   -0.97759
 14 Ti    0.00013   -0.05971   -1.06904
 15 O    -0.03005   -0.02898    0.21523
 16 O     0.03642   -0.01711    0.20293
 17 O     0.00908    0.04846    1.35416
 18 O     0.01235    0.12095    1.22817
 19 Ti   -0.00264   -0.02532   -1.10170
 20 Ti    0.00828   -1.41273   -1.68473
 21 O    -0.27059   -0.01385    0.20081
 22 O     0.27058    0.00224    0.19083
 23 O    -0.00848    0.37935    0.31386
 24 O     0.00001    0.00212    2.00625
 25 Ti   -0.00001   -0.01364   -3.10420
 26 Ti    0.00013   -0.00030    3.25123
 27 O    -2.37692    0.00150   -1.01835
 28 O     2.37669    0.00153   -1.01836
 29 O    -0.00068    0.00863    0.82331
 30 O    -0.00037    0.00449   -1.87409
 31 Ti    0.00205    0.00344    2.33609
 32 Ti   -0.00371   -0.02752   -0.78191
 33 O    -0.78493    0.03192    0.00740
 34 O     0.78155    0.02882    0.00058
 35 O    -0.01170    0.04109   -1.03618
 36 O    -0.00067   -0.00950    0.70830
 37 Ti   -0.00256    0.06733   -0.98379
 38 Ti    0.00155    0.01164   -1.16298
 39 O     0.01088   -0.00549    0.19712
 40 O     0.00200   -0.00344    0.19569
 41 O    -0.00247   -0.01059    0.95876
 42 O    -0.00275   -0.03147    1.33091
 43 Ti    0.00549   -0.54296   -1.28047
 44 Ti   -0.00200   -0.05043   -3.05117
 45 O    -0.87233    1.56570    0.97434
 46 O     0.87831    1.56507    0.98407
 47 O     0.01008    0.02665    0.80388
 48 O     0.00006   -0.00193    2.00641
 49 Ti   -0.00017    0.00572   -3.11082
 50 Ti    0.00014    0.00284    3.25400
 51 O    -2.37643   -0.00097   -1.01813
 52 O     2.37618   -0.00094   -1.01803
 53 O    -0.00124    0.01266    0.82209
 54 O    -0.00042   -0.00282   -1.87675
 55 Ti    0.00544   -0.00110    2.33530
 56 Ti   -0.00424   -0.04584   -0.77538
 57 O    -0.79231    0.02351    0.01904
 58 O     0.78580    0.02068    0.00455
 59 O    -0.00867    0.04825   -1.06178
 60 O     0.00420    0.03252    0.59629
 61 Ti   -0.00965   -0.07514   -1.00595
 62 Ti   -0.00584    0.05906   -1.07830
 63 O    -0.00240   -0.02464    0.20403
 64 O     0.00872   -0.00760    0.19185
 65 O     0.01061   -0.04141    1.36729
 66 O     0.00145   -0.18414    1.22187
 67 Ti    0.00889    0.65583   -1.23849
 68 Ti    0.02856    1.39693   -1.57481
 69 O    -0.96422   -1.59694    1.04760
 70 O     0.95748   -1.62693    1.06730
 71 O     0.00379   -0.42044    0.25812
 72 N    -0.05374    0.13678   -0.12952
 73 N     0.00971    0.03477    0.25493
 74 O    -0.00125   -0.10810   -0.13317

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.330208    1.514251   24.210674    ( 0.0000,  0.0000,  0.0000)
  73 N      3.277870    1.351120   25.387837    ( 0.0000,  0.0000,  0.0000)
  74 O      3.206727    2.841393   25.040325    ( 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  23:47:29  -3.38   +inf  -612.230197    3      1      
iter:   2  23:49:57  -3.99  -3.58  -612.269382    3      1      
iter:   3  23:52:24  -4.38  -3.51  -612.246839    3      1      
iter:   4  23:54:51  -4.61  -3.97  -612.241828    3      1      
iter:   5  23:57:18  -4.80  -4.09  -612.249496    2      1      
iter:   6  23:59:45  -5.01  -4.02  -612.244962    3      1      
iter:   7  00:02:12  -5.35  -4.32  -612.247669    2      1      
iter:   8  00:04:39  -5.27  -4.21  -612.244304    3      1      
iter:   9  00:07:06  -5.83  -4.57  -612.244141    2      1      
iter:  10  00:09:33  -5.98  -4.68  -612.243833    2      1      
iter:  11  00:12:01  -6.49  -4.83  -612.244127    2      1      
iter:  12  00:14:28  -6.70  -5.03  -612.244064    2      1      
iter:  13  00:16:55  -6.84  -5.11  -612.244326    2      1      
iter:  14  00:19:20  -6.94  -5.10  -612.244033    2      1      
iter:  15  00:21:44  -7.14  -5.39  -612.244021    2      1      
iter:  16  00:24:09  -7.12  -5.52  -612.244073    2      1      
iter:  17  00:26:29  -7.26  -5.65  -612.244052    2      1      
iter:  18  00:28:54  -7.47  -5.74  -612.244115    2      1      

Converged after 18 iterations.

Dipole moment: (-48.267691, -51.593842, 0.960512) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.348994
Potential:     -807.225845
External:        +0.000000
XC:            -486.795007
Entropy (-ST):   -0.286261
Local:          +31.570873
--------------------------
Free energy:   -612.387246
Extrapolated:  -612.244115

Fermi level: -5.83837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04857    0.19802
  0   295     -6.02174    0.19160
  0   296     -5.70997    0.04819
  0   297     -5.38423    0.00234

  1   294     -6.09971    0.41410
  1   295     -6.05128    0.39720
  1   296     -5.69782    0.08753
  1   297     -5.37330    0.00421



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00484
  1 Ti   -0.00011    0.00564   -3.11113
  2 Ti    0.00011   -0.00187    3.25456
  3 O    -2.37809   -0.00035   -1.01930
  4 O     2.37786   -0.00036   -1.01924
  5 O    -0.00011   -0.00236    0.79825
  6 O    -0.00037    0.00610   -1.87727
  7 Ti    0.00323    0.00366    2.32088
  8 Ti   -0.00194    0.07407   -0.74583
  9 O    -0.74190    0.00300   -0.02448
 10 O     0.73622    0.00978   -0.03567
 11 O    -0.01060    0.02979   -1.05839
 12 O    -0.00194   -0.06077    0.60363
 13 Ti   -0.00068    0.01807   -0.97769
 14 Ti    0.00013   -0.05971   -1.06931
 15 O    -0.03013   -0.02898    0.21535
 16 O     0.03649   -0.01710    0.20304
 17 O     0.00904    0.04844    1.35449
 18 O     0.01238    0.12106    1.22844
 19 Ti   -0.00298   -0.02518   -1.10215
 20 Ti    0.00891   -1.41302   -1.68542
 21 O    -0.27053   -0.01428    0.19983
 22 O     0.27069    0.00256    0.19071
 23 O    -0.00836    0.37986    0.31208
 24 O     0.00001    0.00212    2.00646
 25 Ti   -0.00001   -0.01365   -3.10406
 26 Ti    0.00013   -0.00030    3.25120
 27 O    -2.37703    0.00150   -1.01839
 28 O     2.37680    0.00153   -1.01840
 29 O    -0.00068    0.00863    0.82352
 30 O    -0.00037    0.00449   -1.87399
 31 Ti    0.00205    0.00342    2.33620
 32 Ti   -0.00371   -0.02752   -0.78197
 33 O    -0.78492    0.03192    0.00747
 34 O     0.78154    0.02883    0.00066
 35 O    -0.01170    0.04109   -1.03602
 36 O    -0.00067   -0.00951    0.70867
 37 Ti   -0.00256    0.06746   -0.98389
 38 Ti    0.00155    0.01166   -1.16321
 39 O     0.01085   -0.00545    0.19722
 40 O     0.00203   -0.00341    0.19579
 41 O    -0.00248   -0.01062    0.95908
 42 O    -0.00271   -0.03145    1.33118
 43 Ti    0.00537   -0.54400   -1.28170
 44 Ti   -0.00209   -0.04849   -3.05545
 45 O    -0.87195    1.56652    0.97434
 46 O     0.87825    1.56495    0.98465
 47 O     0.00992    0.02675    0.80418
 48 O     0.00006   -0.00194    2.00663
 49 Ti   -0.00017    0.00572   -3.11068
 50 Ti    0.00014    0.00285    3.25397
 51 O    -2.37654   -0.00097   -1.01818
 52 O     2.37629   -0.00094   -1.01807
 53 O    -0.00124    0.01266    0.82228
 54 O    -0.00042   -0.00282   -1.87665
 55 Ti    0.00544   -0.00108    2.33540
 56 Ti   -0.00424   -0.04583   -0.77542
 57 O    -0.79231    0.02350    0.01911
 58 O     0.78579    0.02068    0.00462
 59 O    -0.00867    0.04825   -1.06165
 60 O     0.00420    0.03250    0.59661
 61 Ti   -0.00966   -0.07514   -1.00599
 62 Ti   -0.00584    0.05903   -1.07853
 63 O    -0.00245   -0.02468    0.20414
 64 O     0.00877   -0.00765    0.19196
 65 O     0.01059   -0.04142    1.36737
 66 O     0.00149   -0.18426    1.22215
 67 Ti    0.00892    0.65671   -1.23946
 68 Ti    0.02883    1.39684   -1.57514
 69 O    -0.96406   -1.59692    1.04779
 70 O     0.95727   -1.62694    1.06749
 71 O     0.00375   -0.42106    0.25710
 72 N    -0.07953    0.09624    0.06924
 73 N     0.02055    0.05232    0.02254
 74 O     0.01149   -0.08803   -0.09382

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.334605    1.511588   24.212909    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278070    1.351063   25.387770    ( 0.0000,  0.0000,  0.0000)
  74 O      3.201302    2.836256   25.047204    ( 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  00:54:55  -3.46   +inf  -612.269125    3      1      
iter:   2  00:57:22  -4.17  -3.46  -612.219983    3      1      
iter:   3  00:59:50  -4.68  -3.39  -612.245579    3      1      
iter:   4  01:02:17  -4.67  -3.91  -612.240496    3      1      
iter:   5  01:04:45  -4.70  -4.01  -612.251179    3      1      
iter:   6  01:07:12  -4.88  -3.92  -612.245969    3      1      
iter:   7  01:09:40  -5.23  -4.14  -612.239770    2      1      
iter:   8  01:12:07  -5.42  -4.18  -612.243365    3      1      
iter:   9  01:14:33  -5.97  -4.55  -612.242944    2      1      
iter:  10  01:16:58  -6.10  -4.56  -612.243264    2      1      
iter:  11  01:19:25  -6.30  -4.73  -612.243109    2      1      
iter:  12  01:21:53  -6.61  -4.89  -612.243089    2      1      
iter:  13  01:24:20  -6.71  -4.97  -612.243240    2      1      
iter:  14  01:26:48  -6.94  -5.22  -612.243285    2      1      
iter:  15  01:29:12  -7.12  -5.37  -612.243177    2      1      
iter:  16  01:31:37  -7.14  -5.39  -612.243310    2      1      
iter:  17  01:34:03  -7.27  -5.49  -612.243277    1      1      
iter:  18  01:36:29  -7.42  -5.59  -612.243275    2      1      

Converged after 18 iterations.

Dipole moment: (-48.266583, -51.593840, 0.961773) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.767786
Potential:     -807.539507
External:        +0.000000
XC:            -486.899613
Entropy (-ST):   -0.286243
Local:          +31.571181
--------------------------
Free energy:   -612.386396
Extrapolated:  -612.243275

Fermi level: -5.83716

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04737    0.19802
  0   295     -6.02066    0.19163
  0   296     -5.70875    0.04819
  0   297     -5.38339    0.00235

  1   294     -6.09850    0.41410
  1   295     -6.05013    0.39723
  1   296     -5.69648    0.08744
  1   297     -5.37245    0.00422



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00472
  1 Ti   -0.00011    0.00564   -3.11133
  2 Ti    0.00011   -0.00186    3.25477
  3 O    -2.37807   -0.00035   -1.01920
  4 O     2.37784   -0.00036   -1.01915
  5 O    -0.00011   -0.00236    0.79823
  6 O    -0.00037    0.00610   -1.87728
  7 Ti    0.00323    0.00365    2.32050
  8 Ti   -0.00194    0.07410   -0.74645
  9 O    -0.74197    0.00300   -0.02451
 10 O     0.73630    0.00978   -0.03570
 11 O    -0.01060    0.02979   -1.05824
 12 O    -0.00194   -0.06083    0.60381
 13 Ti   -0.00067    0.01800   -0.97872
 14 Ti    0.00012   -0.05976   -1.07033
 15 O    -0.03009   -0.02897    0.21530
 16 O     0.03646   -0.01709    0.20299
 17 O     0.00901    0.04843    1.35526
 18 O     0.01240    0.12106    1.22892
 19 Ti   -0.00319   -0.02494   -1.10179
 20 Ti    0.00936   -1.41286   -1.68648
 21 O    -0.27049   -0.01433    0.19993
 22 O     0.27080    0.00315    0.19159
 23 O    -0.00815    0.38007    0.31369
 24 O     0.00001    0.00212    2.00636
 25 Ti   -0.00001   -0.01365   -3.10425
 26 Ti    0.00013   -0.00030    3.25143
 27 O    -2.37700    0.00150   -1.01829
 28 O     2.37678    0.00153   -1.01830
 29 O    -0.00068    0.00863    0.82349
 30 O    -0.00037    0.00450   -1.87400
 31 Ti    0.00205    0.00346    2.33581
 32 Ti   -0.00371   -0.02752   -0.78258
 33 O    -0.78500    0.03193    0.00745
 34 O     0.78162    0.02884    0.00063
 35 O    -0.01170    0.04109   -1.03588
 36 O    -0.00067   -0.00954    0.70884
 37 Ti   -0.00256    0.06753   -0.98492
 38 Ti    0.00155    0.01168   -1.16440
 39 O     0.01092   -0.00551    0.19716
 40 O     0.00197   -0.00347    0.19573
 41 O    -0.00248   -0.01061    0.95897
 42 O    -0.00269   -0.03150    1.33173
 43 Ti    0.00534   -0.54475   -1.28176
 44 Ti   -0.00220   -0.04760   -3.05876
 45 O    -0.87196    1.56672    0.97531
 46 O     0.87853    1.56436    0.98609
 47 O     0.00980    0.02642    0.80608
 48 O     0.00006   -0.00193    2.00652
 49 Ti   -0.00017    0.00573   -3.11087
 50 Ti    0.00014    0.00284    3.25418
 51 O    -2.37651   -0.00097   -1.01807
 52 O     2.37626   -0.00094   -1.01796
 53 O    -0.00124    0.01265    0.82225
 54 O    -0.00042   -0.00283   -1.87667
 55 Ti    0.00544   -0.00112    2.33502
 56 Ti   -0.00424   -0.04586   -0.77604
 57 O    -0.79238    0.02349    0.01908
 58 O     0.78587    0.02067    0.00460
 59 O    -0.00867    0.04825   -1.06149
 60 O     0.00420    0.03257    0.59676
 61 Ti   -0.00966   -0.07513   -1.00699
 62 Ti   -0.00584    0.05909   -1.07959
 63 O    -0.00240   -0.02465    0.20406
 64 O     0.00872   -0.00761    0.19188
 65 O     0.01056   -0.04142    1.36788
 66 O     0.00153   -0.18426    1.22262
 67 Ti    0.00894    0.65723   -1.23971
 68 Ti    0.02902    1.39681   -1.57543
 69 O    -0.96392   -1.59688    1.04791
 70 O     0.95709   -1.62691    1.06761
 71 O     0.00375   -0.42103    0.25843
 72 N    -0.05578    0.07317   -0.18385
 73 N     0.00886   -0.03019    0.25372
 74 O    -0.00641   -0.02554   -0.05455

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.339262    1.508316   24.213062    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278119    1.350059   25.389433    ( 0.0000,  0.0000,  0.0000)
  74 O      3.195528    2.831543   25.054443    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:57:05  -3.47   +inf  -612.235407    2      1      
iter:   2  01:59:34  -4.20  -3.82  -612.255052    3      1      
iter:   3  02:02:03  -4.61  -3.75  -612.243218    3      1      
iter:   4  02:04:32  -4.67  -4.20  -612.241631    2      1      
iter:   5  02:07:01  -4.85  -4.28  -612.243648    2      1      
iter:   6  02:09:29  -5.40  -4.40  -612.242763    2      1      
iter:   7  02:11:56  -5.25  -4.54  -612.243590    2      1      
iter:   8  02:14:19  -5.83  -4.64  -612.242897    2      1      
iter:   9  02:16:47  -5.95  -4.82  -612.243238    1      1      
iter:  10  02:19:14  -6.13  -4.90  -612.242337    2      1      
iter:  11  02:21:42  -6.48  -4.93  -612.242862    2      1      
iter:  12  02:24:09  -6.53  -5.19  -612.242782    2      1      
iter:  13  02:26:36  -6.84  -5.34  -612.242815    2      1      
iter:  14  02:29:00  -7.00  -5.49  -612.242819    2      1      
iter:  15  02:31:25  -7.20  -5.49  -612.242860    2      1      
iter:  16  02:33:49  -7.30  -5.71  -612.242714    2      1      
iter:  17  02:36:14  -7.42  -5.73  -612.242801    2      1      

Converged after 17 iterations.

Dipole moment: (-48.265483, -51.594686, 0.962532) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.660941
Potential:     -807.452517
External:        +0.000000
XC:            -486.878066
Entropy (-ST):   -0.286219
Local:          +31.569951
--------------------------
Free energy:   -612.385910
Extrapolated:  -612.242801

Fermi level: -5.83649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04673    0.19803
  0   295     -6.02007    0.19166
  0   296     -5.70809    0.04819
  0   297     -5.38290    0.00236

  1   294     -6.09785    0.41410
  1   295     -6.04953    0.39725
  1   296     -5.69569    0.08736
  1   297     -5.37198    0.00423



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00478
  1 Ti   -0.00011    0.00565   -3.11139
  2 Ti    0.00011   -0.00187    3.25450
  3 O    -2.37813   -0.00035   -1.01931
  4 O     2.37790   -0.00036   -1.01925
  5 O    -0.00011   -0.00236    0.79835
  6 O    -0.00037    0.00610   -1.87712
  7 Ti    0.00323    0.00367    2.32067
  8 Ti   -0.00194    0.07406   -0.74647
  9 O    -0.74196    0.00301   -0.02442
 10 O     0.73628    0.00978   -0.03561
 11 O    -0.01060    0.02979   -1.05812
 12 O    -0.00194   -0.06082    0.60411
 13 Ti   -0.00067    0.01795   -0.97840
 14 Ti    0.00012   -0.05974   -1.07023
 15 O    -0.03016   -0.02897    0.21550
 16 O     0.03653   -0.01708    0.20319
 17 O     0.00898    0.04836    1.35551
 18 O     0.01242    0.12113    1.22912
 19 Ti   -0.00350   -0.02465   -1.10188
 20 Ti    0.00989   -1.41302   -1.68689
 21 O    -0.27055   -0.01468    0.19955
 22 O     0.27107    0.00339    0.19183
 23 O    -0.00813    0.38020    0.31192
 24 O     0.00001    0.00212    2.00641
 25 Ti   -0.00001   -0.01366   -3.10433
 26 Ti    0.00013   -0.00030    3.25113
 27 O    -2.37706    0.00150   -1.01840
 28 O     2.37684    0.00153   -1.01841
 29 O    -0.00068    0.00863    0.82361
 30 O    -0.00037    0.00449   -1.87384
 31 Ti    0.00205    0.00341    2.33598
 32 Ti   -0.00371   -0.02753   -0.78263
 33 O    -0.78498    0.03192    0.00753
 34 O     0.78160    0.02883    0.00072
 35 O    -0.01170    0.04109   -1.03575
 36 O    -0.00067   -0.00955    0.70915
 37 Ti   -0.00256    0.06762   -0.98458
 38 Ti    0.00156    0.01171   -1.16412
 39 O     0.01084   -0.00547    0.19736
 40 O     0.00204   -0.00344    0.19592
 41 O    -0.00248   -0.01063    0.95934
 42 O    -0.00265   -0.03143    1.33194
 43 Ti    0.00524   -0.54569   -1.28262
 44 Ti   -0.00231   -0.04678   -3.06137
 45 O    -0.87154    1.56722    0.97502
 46 O     0.87837    1.56414    0.98627
 47 O     0.00969    0.02666    0.80609
 48 O     0.00006   -0.00194    2.00658
 49 Ti   -0.00017    0.00573   -3.11095
 50 Ti    0.00014    0.00285    3.25390
 51 O    -2.37657   -0.00097   -1.01818
 52 O     2.37632   -0.00094   -1.01808
 53 O    -0.00124    0.01265    0.82237
 54 O    -0.00042   -0.00282   -1.87651
 55 Ti    0.00544   -0.00108    2.33519
 56 Ti   -0.00424   -0.04582   -0.77606
 57 O    -0.79236    0.02350    0.01917
 58 O     0.78585    0.02068    0.00468
 59 O    -0.00867    0.04825   -1.06138
 60 O     0.00420    0.03258    0.59705
 61 Ti   -0.00967   -0.07513   -1.00659
 62 Ti   -0.00584    0.05903   -1.07944
 63 O    -0.00249   -0.02468    0.20426
 64 O     0.00882   -0.00764    0.19210
 65 O     0.01055   -0.04140    1.36790
 66 O     0.00156   -0.18438    1.22286
 67 Ti    0.00897    0.65784   -1.24048
 68 Ti    0.02922    1.39685   -1.57542
 69 O    -0.96379   -1.59675    1.04814
 70 O     0.95692   -1.62683    1.06784
 71 O     0.00367   -0.42142    0.25757
 72 N    -0.02607    0.03735   -0.08702
 73 N     0.01264   -0.01703    0.15915
 74 O     0.00629    0.00522   -0.08430

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.343704    1.504826   24.213974    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278343    1.348690   25.390687    ( 0.0000,  0.0000,  0.0000)
  74 O      3.190131    2.827242   25.061490    ( 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  02:59:01  -3.53   +inf  -612.241510    3      1      
iter:   2  03:01:29  -4.33  -4.21  -612.243035    2      1      
iter:   3  03:03:56  -4.68  -4.24  -612.238556    2      1      
iter:   4  03:06:23  -4.73  -4.11  -612.243073    3      1      
iter:   5  03:08:51  -5.13  -4.37  -612.241936    2      1      
iter:   6  03:11:18  -5.44  -4.60  -612.241551    2      1      
iter:   7  03:13:46  -5.51  -4.62  -612.242052    2      1      
iter:   8  03:16:14  -6.03  -4.90  -612.241994    2      1      
iter:   9  03:18:42  -6.16  -4.95  -612.242105    2      1      
iter:  10  03:21:09  -6.38  -5.05  -612.241446    2      1      
iter:  11  03:23:37  -6.43  -5.03  -612.241884    2      1      
iter:  12  03:26:05  -6.80  -5.34  -612.241900    2      1      
iter:  13  03:28:33  -6.89  -5.34  -612.241896    2      1      
iter:  14  03:31:00  -7.18  -5.37  -612.241885    1      1      
iter:  15  03:33:24  -7.14  -5.38  -612.241884    2      1      
iter:  16  03:35:49  -7.30  -5.34  -612.241848    2      1      
iter:  17  03:38:14  -7.54  -5.35  -612.241873    2      1      

Converged after 17 iterations.

Dipole moment: (-48.264447, -51.596120, 0.963183) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.653139
Potential:     -807.444301
External:        +0.000000
XC:            -486.877297
Entropy (-ST):   -0.286316
Local:          +31.569744
--------------------------
Free energy:   -612.385031
Extrapolated:  -612.241873

Fermi level: -5.83601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04618    0.19802
  0   295     -6.01974    0.19170
  0   296     -5.70767    0.04822
  0   297     -5.38265    0.00236

  1   294     -6.09725    0.41407
  1   295     -6.04909    0.39727
  1   296     -5.69518    0.08734
  1   297     -5.37174    0.00424



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00444
  1 Ti   -0.00011    0.00565   -3.11184
  2 Ti    0.00011   -0.00186    3.25423
  3 O    -2.37807   -0.00035   -1.01937
  4 O     2.37784   -0.00036   -1.01932
  5 O    -0.00011   -0.00236    0.79846
  6 O    -0.00037    0.00610   -1.87693
  7 Ti    0.00323    0.00365    2.32029
  8 Ti   -0.00194    0.07407   -0.74692
  9 O    -0.74200    0.00300   -0.02444
 10 O     0.73633    0.00978   -0.03563
 11 O    -0.01060    0.02979   -1.05810
 12 O    -0.00194   -0.06085    0.60426
 13 Ti   -0.00066    0.01790   -0.97866
 14 Ti    0.00011   -0.05973   -1.07034
 15 O    -0.03015   -0.02899    0.21557
 16 O     0.03652   -0.01710    0.20326
 17 O     0.00897    0.04832    1.35557
 18 O     0.01242    0.12114    1.22916
 19 Ti   -0.00377   -0.02383   -1.10120
 20 Ti    0.01036   -1.41288   -1.68672
 21 O    -0.27070   -0.01499    0.19967
 22 O     0.27144    0.00367    0.19264
 23 O    -0.00807    0.38018    0.31200
 24 O     0.00001    0.00212    2.00606
 25 Ti   -0.00001   -0.01365   -3.10478
 26 Ti    0.00013   -0.00030    3.25086
 27 O    -2.37701    0.00150   -1.01847
 28 O     2.37679    0.00153   -1.01847
 29 O    -0.00068    0.00863    0.82372
 30 O    -0.00037    0.00450   -1.87365
 31 Ti    0.00205    0.00343    2.33561
 32 Ti   -0.00371   -0.02752   -0.78307
 33 O    -0.78503    0.03192    0.00752
 34 O     0.78165    0.02883    0.00071
 35 O    -0.01170    0.04110   -1.03569
 36 O    -0.00067   -0.00953    0.70928
 37 Ti   -0.00256    0.06769   -0.98484
 38 Ti    0.00155    0.01167   -1.16432
 39 O     0.01085   -0.00547    0.19743
 40 O     0.00203   -0.00344    0.19599
 41 O    -0.00249   -0.01063    0.95910
 42 O    -0.00261   -0.03134    1.33195
 43 Ti    0.00511   -0.54693   -1.28235
 44 Ti   -0.00237   -0.04701   -3.06252
 45 O    -0.87146    1.56750    0.97546
 46 O     0.87857    1.56373    0.98713
 47 O     0.00954    0.02677    0.80699
 48 O     0.00006   -0.00193    2.00623
 49 Ti   -0.00017    0.00573   -3.11140
 50 Ti    0.00014    0.00284    3.25364
 51 O    -2.37652   -0.00097   -1.01825
 52 O     2.37627   -0.00094   -1.01814
 53 O    -0.00124    0.01265    0.82248
 54 O    -0.00042   -0.00282   -1.87631
 55 Ti    0.00544   -0.00109    2.33482
 56 Ti   -0.00424   -0.04584   -0.77649
 57 O    -0.79241    0.02350    0.01916
 58 O     0.78590    0.02067    0.00467
 59 O    -0.00867    0.04825   -1.06132
 60 O     0.00420    0.03257    0.59719
 61 Ti   -0.00967   -0.07512   -1.00692
 62 Ti   -0.00585    0.05906   -1.07967
 63 O    -0.00248   -0.02467    0.20431
 64 O     0.00881   -0.00763    0.19214
 65 O     0.01053   -0.04136    1.36802
 66 O     0.00159   -0.18447    1.22291
 67 Ti    0.00898    0.65826   -1.24064
 68 Ti    0.02942    1.39720   -1.57522
 69 O    -0.96367   -1.59653    1.04846
 70 O     0.95676   -1.62665    1.06816
 71 O     0.00361   -0.42153    0.25797
 72 N    -0.02331    0.06113   -0.06706
 73 N     0.01054   -0.02580    0.15333
 74 O     0.01519    0.00137   -0.10484

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.348211    1.501066   24.215383    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278553    1.347262   25.391584    ( 0.0000,  0.0000,  0.0000)
  74 O      3.184754    2.822488   25.068755    ( 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  04:01:05  -3.49   +inf  -612.251093    3      1      
iter:   2  04:03:33  -4.26  -3.77  -612.228922    3      1      
iter:   3  04:06:01  -4.72  -3.69  -612.241845    3      1      
iter:   4  04:08:28  -4.68  -4.17  -612.240064    3      1      
iter:   5  04:10:56  -4.86  -4.32  -612.242137    3      1      
iter:   6  04:13:26  -5.36  -4.35  -612.241035    2      1      
iter:   7  04:15:54  -5.45  -4.52  -612.240102    3      1      
iter:   8  04:18:23  -6.01  -4.65  -612.240786    2      1      
iter:   9  04:20:50  -6.17  -4.84  -612.240712    2      1      
iter:  10  04:23:18  -6.33  -4.89  -612.241036    2      1      
iter:  11  04:25:46  -6.50  -4.99  -612.240818    2      1      
iter:  12  04:28:13  -6.71  -5.26  -612.240778    2      1      
iter:  13  04:30:41  -6.83  -5.24  -612.240767    2      1      
iter:  14  04:33:08  -7.02  -5.28  -612.240850    2      1      
iter:  15  04:35:33  -7.18  -5.35  -612.240693    2      1      
iter:  16  04:37:58  -7.24  -5.39  -612.240874    2      1      
iter:  17  04:40:18  -7.41  -5.64  -612.240836    2      1      

Converged after 17 iterations.

Dipole moment: (-48.263370, -51.597653, 0.963131) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.751789
Potential:     -807.517101
External:        +0.000000
XC:            -486.902630
Entropy (-ST):   -0.286188
Local:          +31.570200
--------------------------
Free energy:   -612.383930
Extrapolated:  -612.240836

Fermi level: -5.83595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04622    0.19804
  0   295     -6.01965    0.19169
  0   296     -5.70756    0.04820
  0   297     -5.38266    0.00236

  1   294     -6.09732    0.41410
  1   295     -6.04906    0.39728
  1   296     -5.69499    0.08724
  1   297     -5.37177    0.00424



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00456
  1 Ti   -0.00011    0.00565   -3.11179
  2 Ti    0.00011   -0.00187    3.25435
  3 O    -2.37809   -0.00035   -1.01932
  4 O     2.37786   -0.00036   -1.01926
  5 O    -0.00011   -0.00236    0.79840
  6 O    -0.00037    0.00610   -1.87711
  7 Ti    0.00323    0.00367    2.32060
  8 Ti   -0.00194    0.07404   -0.74682
  9 O    -0.74201    0.00301   -0.02440
 10 O     0.73633    0.00978   -0.03559
 11 O    -0.01060    0.02979   -1.05803
 12 O    -0.00194   -0.06087    0.60440
 13 Ti   -0.00067    0.01786   -0.97876
 14 Ti    0.00012   -0.05981   -1.07042
 15 O    -0.03011   -0.02897    0.21561
 16 O     0.03649   -0.01708    0.20329
 17 O     0.00893    0.04829    1.35602
 18 O     0.01246    0.12111    1.22927
 19 Ti   -0.00384   -0.02401   -1.10041
 20 Ti    0.01065   -1.41248   -1.68724
 21 O    -0.27075   -0.01512    0.19967
 22 O     0.27161    0.00414    0.19330
 23 O    -0.00783    0.38033    0.31233
 24 O     0.00001    0.00212    2.00619
 25 Ti   -0.00001   -0.01366   -3.10473
 26 Ti    0.00013   -0.00030    3.25098
 27 O    -2.37703    0.00150   -1.01841
 28 O     2.37680    0.00153   -1.01842
 29 O    -0.00068    0.00863    0.82366
 30 O    -0.00037    0.00449   -1.87382
 31 Ti    0.00205    0.00340    2.33589
 32 Ti   -0.00371   -0.02752   -0.78297
 33 O    -0.78503    0.03192    0.00754
 34 O     0.78165    0.02883    0.00073
 35 O    -0.01170    0.04109   -1.03565
 36 O    -0.00067   -0.00957    0.70942
 37 Ti   -0.00257    0.06790   -0.98486
 38 Ti    0.00156    0.01179   -1.16438
 39 O     0.01091   -0.00550    0.19746
 40 O     0.00197   -0.00347    0.19601
 41 O    -0.00249   -0.01059    0.95963
 42 O    -0.00258   -0.03129    1.33220
 43 Ti    0.00512   -0.54744   -1.28186
 44 Ti   -0.00249   -0.04640   -3.06413
 45 O    -0.87157    1.56787    0.97604
 46 O     0.87889    1.56338    0.98817
 47 O     0.00944    0.02663    0.80833
 48 O     0.00006   -0.00194    2.00635
 49 Ti   -0.00017    0.00573   -3.11135
 50 Ti    0.00014    0.00285    3.25375
 51 O    -2.37654   -0.00097   -1.01820
 52 O     2.37629   -0.00094   -1.01809
 53 O    -0.00124    0.01265    0.82241
 54 O    -0.00042   -0.00282   -1.87649
 55 Ti    0.00544   -0.00106    2.33511
 56 Ti   -0.00424   -0.04581   -0.77639
 57 O    -0.79241    0.02350    0.01918
 58 O     0.78590    0.02067    0.00470
 59 O    -0.00867    0.04826   -1.06127
 60 O     0.00420    0.03264    0.59732
 61 Ti   -0.00967   -0.07527   -1.00674
 62 Ti   -0.00584    0.05902   -1.07961
 63 O    -0.00246   -0.02464    0.20437
 64 O     0.00879   -0.00761    0.19221
 65 O     0.01051   -0.04142    1.36818
 66 O     0.00163   -0.18449    1.22317
 67 Ti    0.00903    0.65891   -1.24045
 68 Ti    0.02953    1.39666   -1.57482
 69 O    -0.96378   -1.59666    1.04866
 70 O     0.95683   -1.62677    1.06836
 71 O     0.00359   -0.42162    0.25880
 72 N    -0.03952    0.09507   -0.10802
 73 N     0.00259   -0.04877    0.23553
 74 O     0.02601   -0.01070   -0.08842

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.352183    1.497818   24.216237    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278727    1.345370   25.393953    ( 0.0000,  0.0000,  0.0000)
  74 O      3.179688    2.817564   25.076066    ( 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  05:00:38  -3.49   +inf  -612.232952    3      1      
iter:   2  05:03:06  -4.24  -3.84  -612.251458    3      1      
iter:   3  05:05:34  -4.67  -3.78  -612.240545    3      1      
iter:   4  05:08:01  -4.79  -4.20  -612.239190    3      1      
iter:   5  05:10:29  -4.90  -4.32  -612.240714    2      1      
iter:   6  05:12:57  -5.45  -4.42  -612.239982    2      1      
iter:   7  05:15:24  -5.24  -4.57  -612.240580    2      1      
iter:   8  05:17:52  -5.86  -4.63  -612.240087    2      1      
iter:   9  05:20:19  -6.01  -4.77  -612.240474    2      1      
iter:  10  05:22:47  -6.15  -4.83  -612.239501    2      1      
iter:  11  05:25:15  -6.65  -4.93  -612.240017    2      1      
iter:  12  05:27:42  -6.60  -5.17  -612.239967    2      1      
iter:  13  05:30:10  -7.00  -5.39  -612.239987    2      1      
iter:  14  05:32:33  -7.13  -5.49  -612.239991    2      1      
iter:  15  05:34:58  -7.42  -5.55  -612.239997    2      1      

Converged after 15 iterations.

Dipole moment: (-48.262427, -51.599000, 0.963572) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.628146
Potential:     -807.419604
External:        +0.000000
XC:            -486.875621
Entropy (-ST):   -0.286137
Local:          +31.570151
--------------------------
Free energy:   -612.383066
Extrapolated:  -612.239997

Fermi level: -5.83546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04577    0.19805
  0   295     -6.01916    0.19169
  0   296     -5.70706    0.04820
  0   297     -5.38215    0.00236

  1   294     -6.09688    0.41412
  1   295     -6.04859    0.39729
  1   296     -5.69442    0.08719
  1   297     -5.37126    0.00424



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00492
  1 Ti   -0.00011    0.00565   -3.11131
  2 Ti    0.00011   -0.00187    3.25460
  3 O    -2.37820   -0.00035   -1.01920
  4 O     2.37797   -0.00036   -1.01914
  5 O    -0.00011   -0.00236    0.79861
  6 O    -0.00037    0.00610   -1.87702
  7 Ti    0.00323    0.00366    2.32068
  8 Ti   -0.00194    0.07406   -0.74675
  9 O    -0.74199    0.00301   -0.02432
 10 O     0.73631    0.00978   -0.03551
 11 O    -0.01060    0.02979   -1.05795
 12 O    -0.00194   -0.06087    0.60453
 13 Ti   -0.00066    0.01779   -0.97902
 14 Ti    0.00011   -0.05976   -1.07079
 15 O    -0.03013   -0.02897    0.21560
 16 O     0.03651   -0.01707    0.20328
 17 O     0.00891    0.04828    1.35643
 18 O     0.01247    0.12120    1.22929
 19 Ti   -0.00396   -0.02337   -1.10123
 20 Ti    0.01095   -1.41216   -1.68848
 21 O    -0.27062   -0.01542    0.19839
 22 O     0.27161    0.00436    0.19257
 23 O    -0.00765    0.38065    0.31012
 24 O     0.00001    0.00212    2.00655
 25 Ti   -0.00001   -0.01366   -3.10425
 26 Ti    0.00013   -0.00030    3.25123
 27 O    -2.37714    0.00150   -1.01829
 28 O     2.37691    0.00153   -1.01830
 29 O    -0.00068    0.00863    0.82387
 30 O    -0.00037    0.00449   -1.87373
 31 Ti    0.00205    0.00341    2.33598
 32 Ti   -0.00371   -0.02752   -0.78291
 33 O    -0.78501    0.03192    0.00763
 34 O     0.78163    0.02883    0.00082
 35 O    -0.01170    0.04109   -1.03552
 36 O    -0.00067   -0.00958    0.70956
 37 Ti   -0.00257    0.06790   -0.98516
 38 Ti    0.00156    0.01174   -1.16473
 39 O     0.01089   -0.00549    0.19746
 40 O     0.00200   -0.00346    0.19602
 41 O    -0.00249   -0.01064    0.95953
 42 O    -0.00257   -0.03132    1.33225
 43 Ti    0.00506   -0.54831   -1.28288
 44 Ti   -0.00253   -0.04617   -3.06693
 45 O    -0.87148    1.56840    0.97556
 46 O     0.87900    1.56329    0.98808
 47 O     0.00931    0.02683    0.80782
 48 O     0.00006   -0.00194    2.00672
 49 Ti   -0.00017    0.00573   -3.11087
 50 Ti    0.00014    0.00285    3.25401
 51 O    -2.37665   -0.00097   -1.01808
 52 O     2.37640   -0.00094   -1.01797
 53 O    -0.00124    0.01265    0.82262
 54 O    -0.00042   -0.00282   -1.87640
 55 Ti    0.00544   -0.00107    2.33519
 56 Ti   -0.00424   -0.04582   -0.77633
 57 O    -0.79239    0.02350    0.01927
 58 O     0.78588    0.02068    0.00479
 59 O    -0.00867    0.04826   -1.06119
 60 O     0.00420    0.03264    0.59743
 61 Ti   -0.00968   -0.07516   -1.00709
 62 Ti   -0.00585    0.05903   -1.08009
 63 O    -0.00248   -0.02467    0.20434
 64 O     0.00882   -0.00763    0.19218
 65 O     0.01050   -0.04137    1.36832
 66 O     0.00165   -0.18454    1.22317
 67 Ti    0.00905    0.65912   -1.24151
 68 Ti    0.02965    1.39667   -1.57600
 69 O    -0.96356   -1.59664    1.04830
 70 O     0.95659   -1.62675    1.06799
 71 O     0.00356   -0.42219    0.25737
 72 N    -0.07077    0.09867    0.00800
 73 N     0.00618   -0.05395    0.15525
 74 O     0.03200   -0.00096   -0.09817

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.355578    1.494535   24.218617    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278957    1.343174   25.395505    ( 0.0000,  0.0000,  0.0000)
  74 O      3.174736    2.812925   25.083036    ( 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  06:04:05  -3.55   +inf  -612.246984    3      1      
iter:   2  06:06:33  -4.34  -3.85  -612.229581    3      1      
iter:   3  06:09:01  -4.81  -3.80  -612.239134    3      1      
iter:   4  06:11:29  -5.05  -4.21  -612.238657    3      1      
iter:   5  06:13:57  -5.02  -4.37  -612.240045    3      1      
iter:   6  06:16:25  -5.20  -4.39  -612.239090    3      1      
iter:   7  06:18:52  -5.61  -4.52  -612.238479    2      1      
iter:   8  06:21:20  -6.14  -4.66  -612.238838    2      1      
iter:   9  06:23:47  -6.17  -4.79  -612.238994    2      1      
iter:  10  06:26:14  -6.36  -4.95  -612.239109    2      1      
iter:  11  06:28:41  -6.86  -5.05  -612.238829    2      1      
iter:  12  06:31:05  -7.00  -5.18  -612.239003    2      1      
iter:  13  06:33:32  -7.07  -5.33  -612.238956    2      1      
iter:  14  06:35:57  -7.30  -5.50  -612.238905    2      1      
iter:  15  06:38:21  -7.39  -5.63  -612.238920    2      1      
iter:  16  06:40:45  -7.49  -5.82  -612.238957    2      1      

Converged after 16 iterations.

Dipole moment: (-48.261546, -51.600864, 0.963250) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.739616
Potential:     -807.502167
External:        +0.000000
XC:            -486.903393
Entropy (-ST):   -0.286152
Local:          +31.570064
--------------------------
Free energy:   -612.382033
Extrapolated:  -612.238957

Fermi level: -5.83581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04611    0.19804
  0   295     -6.01955    0.19170
  0   296     -5.70744    0.04821
  0   297     -5.38254    0.00236

  1   294     -6.09720    0.41411
  1   295     -6.04895    0.39730
  1   296     -5.69475    0.08717
  1   297     -5.37166    0.00424



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00472
  1 Ti   -0.00011    0.00565   -3.11165
  2 Ti    0.00011   -0.00186    3.25449
  3 O    -2.37810   -0.00035   -1.01921
  4 O     2.37787   -0.00036   -1.01916
  5 O    -0.00011   -0.00236    0.79853
  6 O    -0.00037    0.00610   -1.87703
  7 Ti    0.00323    0.00366    2.32048
  8 Ti   -0.00194    0.07407   -0.74699
  9 O    -0.74203    0.00300   -0.02437
 10 O     0.73636    0.00978   -0.03556
 11 O    -0.01060    0.02980   -1.05798
 12 O    -0.00194   -0.06087    0.60454
 13 Ti   -0.00066    0.01773   -0.97922
 14 Ti    0.00011   -0.05976   -1.07082
 15 O    -0.03013   -0.02896    0.21559
 16 O     0.03650   -0.01707    0.20326
 17 O     0.00890    0.04828    1.35650
 18 O     0.01249    0.12120    1.22924
 19 Ti   -0.00405   -0.02285   -1.09992
 20 Ti    0.01116   -1.41210   -1.68814
 21 O    -0.27083   -0.01536    0.19908
 22 O     0.27193    0.00482    0.19368
 23 O    -0.00751    0.38076    0.31107
 24 O     0.00001    0.00212    2.00636
 25 Ti   -0.00001   -0.01366   -3.10458
 26 Ti    0.00013   -0.00030    3.25113
 27 O    -2.37704    0.00150   -1.01830
 28 O     2.37681    0.00153   -1.01831
 29 O    -0.00068    0.00863    0.82380
 30 O    -0.00037    0.00450   -1.87375
 31 Ti    0.00205    0.00342    2.33579
 32 Ti   -0.00371   -0.02753   -0.78313
 33 O    -0.78505    0.03193    0.00759
 34 O     0.78168    0.02883    0.00078
 35 O    -0.01170    0.04110   -1.03557
 36 O    -0.00067   -0.00959    0.70954
 37 Ti   -0.00257    0.06799   -0.98539
 38 Ti    0.00155    0.01174   -1.16485
 39 O     0.01089   -0.00551    0.19742
 40 O     0.00199   -0.00348    0.19598
 41 O    -0.00249   -0.01064    0.95941
 42 O    -0.00255   -0.03127    1.33227
 43 Ti    0.00507   -0.54919   -1.28179
 44 Ti   -0.00264   -0.04592   -3.06771
 45 O    -0.87174    1.56841    0.97683
 46 O     0.87940    1.56284    0.98960
 47 O     0.00924    0.02668    0.80941
 48 O     0.00006   -0.00194    2.00652
 49 Ti   -0.00017    0.00573   -3.11120
 50 Ti    0.00014    0.00284    3.25390
 51 O    -2.37654   -0.00097   -1.01809
 52 O     2.37630   -0.00094   -1.01798
 53 O    -0.00124    0.01265    0.82255
 54 O    -0.00042   -0.00282   -1.87641
 55 Ti    0.00544   -0.00109    2.33499
 56 Ti   -0.00424   -0.04584   -0.77656
 57 O    -0.79243    0.02349    0.01923
 58 O     0.78592    0.02067    0.00474
 59 O    -0.00867    0.04825   -1.06122
 60 O     0.00420    0.03266    0.59741
 61 Ti   -0.00968   -0.07518   -1.00726
 62 Ti   -0.00585    0.05903   -1.08015
 63 O    -0.00249   -0.02465    0.20430
 64 O     0.00882   -0.00762    0.19214
 65 O     0.01049   -0.04137    1.36827
 66 O     0.00167   -0.18460    1.22313
 67 Ti    0.00907    0.65946   -1.24098
 68 Ti    0.02973    1.39682   -1.57517
 69 O    -0.96351   -1.59656    1.04885
 70 O     0.95653   -1.62667    1.06855
 71 O     0.00353   -0.42215    0.25847
 72 N    -0.06235    0.09867   -0.06714
 73 N     0.00128   -0.08724    0.25371
 74 O     0.02135    0.03018   -0.08628

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.358233    1.491492   24.220210    ( 0.0000,  0.0000,  0.0000)
  73 N      3.279293    1.339764   25.399204    ( 0.0000,  0.0000,  0.0000)
  74 O      3.169893    2.808709   25.090304    ( 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  07:00:46  -3.49   +inf  -612.223835    3      1      
iter:   2  07:03:14  -4.18  -3.58  -612.265732    3      1      
iter:   3  07:05:42  -4.69  -3.51  -612.241527    3      1      
iter:   4  07:08:09  -4.87  -4.01  -612.235978    3      1      
iter:   5  07:10:37  -4.96  -4.12  -612.244525    3      1      
iter:   6  07:13:06  -5.00  -4.03  -612.239584    3      1      
iter:   7  07:15:33  -5.77  -4.39  -612.240949    2      1      
iter:   8  07:17:57  -5.69  -4.36  -612.238895    2      1      
iter:   9  07:20:25  -5.74  -4.61  -612.238835    3      1      
iter:  10  07:22:52  -6.15  -4.76  -612.238599    2      1      
iter:  11  07:25:20  -6.52  -4.80  -612.238718    2      1      
iter:  12  07:27:47  -7.02  -5.08  -612.238644    2      1      
iter:  13  07:30:15  -6.79  -5.11  -612.238817    2      1      
iter:  14  07:32:48  -7.35  -5.20  -612.238675    2      1      
iter:  15  07:35:12  -7.34  -5.30  -612.238818    2      1      
iter:  16  07:37:37  -7.81  -5.31  -612.238697    2      1      

Converged after 16 iterations.

Dipole moment: (-48.260763, -51.603427, 0.962601) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.474509
Potential:     -807.301663
External:        +0.000000
XC:            -486.837311
Entropy (-ST):   -0.286219
Local:          +31.568876
--------------------------
Free energy:   -612.381807
Extrapolated:  -612.238697

Fermi level: -5.83641

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04667    0.19803
  0   295     -6.02014    0.19169
  0   296     -5.70811    0.04823
  0   297     -5.38307    0.00236

  1   294     -6.09776    0.41410
  1   295     -6.04952    0.39729
  1   296     -5.69538    0.08720
  1   297     -5.37218    0.00424



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00509
  1 Ti   -0.00011    0.00565   -3.11112
  2 Ti    0.00011   -0.00186    3.25470
  3 O    -2.37820   -0.00035   -1.01915
  4 O     2.37797   -0.00036   -1.01910
  5 O    -0.00011   -0.00236    0.79855
  6 O    -0.00037    0.00610   -1.87707
  7 Ti    0.00323    0.00366    2.32049
  8 Ti   -0.00194    0.07408   -0.74689
  9 O    -0.74203    0.00300   -0.02444
 10 O     0.73635    0.00978   -0.03563
 11 O    -0.01060    0.02980   -1.05801
 12 O    -0.00194   -0.06086    0.60461
 13 Ti   -0.00066    0.01766   -0.97940
 14 Ti    0.00011   -0.05973   -1.07086
 15 O    -0.03001   -0.02897    0.21544
 16 O     0.03638   -0.01708    0.20311
 17 O     0.00889    0.04833    1.35680
 18 O     0.01249    0.12120    1.22891
 19 Ti   -0.00404   -0.02252   -1.10102
 20 Ti    0.01120   -1.41154   -1.68948
 21 O    -0.27090   -0.01557    0.19722
 22 O     0.27209    0.00490    0.19211
 23 O    -0.00743    0.38096    0.30817
 24 O     0.00001    0.00212    2.00673
 25 Ti   -0.00001   -0.01366   -3.10405
 26 Ti    0.00013   -0.00030    3.25134
 27 O    -2.37714    0.00150   -1.01825
 28 O     2.37691    0.00153   -1.01825
 29 O    -0.00068    0.00863    0.82381
 30 O    -0.00037    0.00450   -1.87378
 31 Ti    0.00205    0.00343    2.33581
 32 Ti   -0.00371   -0.02752   -0.78303
 33 O    -0.78505    0.03192    0.00751
 34 O     0.78168    0.02883    0.00070
 35 O    -0.01170    0.04110   -1.03559
 36 O    -0.00067   -0.00960    0.70962
 37 Ti   -0.00257    0.06807   -0.98548
 38 Ti    0.00156    0.01177   -1.16483
 39 O     0.01106   -0.00546    0.19730
 40 O     0.00183   -0.00344    0.19585
 41 O    -0.00249   -0.01067    0.95927
 42 O    -0.00254   -0.03124    1.33204
 43 Ti    0.00508   -0.54966   -1.28274
 44 Ti   -0.00267   -0.04621   -3.06969
 45 O    -0.87210    1.56898    0.97577
 46 O     0.87987    1.56310    0.98859
 47 O     0.00913    0.02710    0.80821
 48 O     0.00006   -0.00193    2.00689
 49 Ti   -0.00017    0.00573   -3.11066
 50 Ti    0.00014    0.00284    3.25411
 51 O    -2.37664   -0.00097   -1.01803
 52 O     2.37640   -0.00094   -1.01792
 53 O    -0.00124    0.01265    0.82257
 54 O    -0.00043   -0.00282   -1.87645
 55 Ti    0.00544   -0.00109    2.33502
 56 Ti   -0.00424   -0.04584   -0.77645
 57 O    -0.79244    0.02349    0.01916
 58 O     0.78592    0.02067    0.00467
 59 O    -0.00867    0.04826   -1.06124
 60 O     0.00420    0.03264    0.59747
 61 Ti   -0.00968   -0.07517   -1.00731
 62 Ti   -0.00585    0.05896   -1.08022
 63 O    -0.00235   -0.02469    0.20417
 64 O     0.00869   -0.00765    0.19201
 65 O     0.01049   -0.04140    1.36845
 66 O     0.00167   -0.18461    1.22291
 67 Ti    0.00909    0.65954   -1.24215
 68 Ti    0.02977    1.39640   -1.57680
 69 O    -0.96364   -1.59680    1.04777
 70 O     0.95664   -1.62692    1.06746
 71 O     0.00351   -0.42284    0.25676
 72 N    -0.06309    0.09870    0.11685
 73 N     0.01412   -0.05536    0.08052
 74 O     0.01105   -0.02459   -0.09389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.360965    1.488263   24.223868    ( 0.0000,  0.0000,  0.0000)
  73 N      3.279792    1.336665   25.401320    ( 0.0000,  0.0000,  0.0000)
  74 O      3.164983    2.804003   25.097654    ( 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  08:00:03  -3.51   +inf  -612.252495    3      1      
iter:   2  08:02:30  -4.28  -3.69  -612.222436    3      1      
iter:   3  08:04:58  -4.78  -3.61  -612.238500    3      1      
iter:   4  08:07:25  -5.11  -4.15  -612.237389    3      1      
iter:   5  08:09:53  -5.02  -4.27  -612.240652    3      1      
iter:   6  08:12:20  -5.14  -4.27  -612.238124    3      1      
iter:   7  08:14:48  -5.69  -4.42  -612.237107    2      1      
iter:   8  08:17:16  -5.96  -4.52  -612.238119    2      1      
iter:   9  08:19:44  -6.24  -4.71  -612.238028    2      1      
iter:  10  08:22:08  -6.52  -4.90  -612.238256    2      1      
iter:  11  08:24:35  -6.94  -4.99  -612.238184    2      1      
iter:  12  08:27:03  -7.11  -5.17  -612.238312    2      1      
iter:  13  08:29:29  -7.17  -5.33  -612.238237    2      1      
iter:  14  08:31:54  -7.41  -5.41  -612.238248    2      1      

Converged after 14 iterations.

Dipole moment: (-48.259892, -51.606419, 0.962172) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.624171
Potential:     -807.412746
External:        +0.000000
XC:            -486.875122
Entropy (-ST):   -0.286183
Local:          +31.568540
--------------------------
Free energy:   -612.381340
Extrapolated:  -612.238248

Fermi level: -5.83682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04708    0.19804
  0   295     -6.02055    0.19170
  0   296     -5.70853    0.04824
  0   297     -5.38334    0.00236

  1   294     -6.09817    0.41410
  1   295     -6.04995    0.39729
  1   296     -5.69579    0.08719
  1   297     -5.37245    0.00424



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00458
  1 Ti   -0.00011    0.00565   -3.11194
  2 Ti    0.00011   -0.00187    3.25425
  3 O    -2.37804   -0.00035   -1.01942
  4 O     2.37781   -0.00036   -1.01937
  5 O    -0.00011   -0.00236    0.79838
  6 O    -0.00037    0.00610   -1.87696
  7 Ti    0.00323    0.00368    2.32046
  8 Ti   -0.00194    0.07405   -0.74712
  9 O    -0.74201    0.00301   -0.02435
 10 O     0.73634    0.00978   -0.03554
 11 O    -0.01060    0.02979   -1.05791
 12 O    -0.00194   -0.06088    0.60468
 13 Ti   -0.00066    0.01760   -0.97882
 14 Ti    0.00011   -0.05980   -1.07003
 15 O    -0.03013   -0.02894    0.21577
 16 O     0.03650   -0.01705    0.20345
 17 O     0.00889    0.04826    1.35719
 18 O     0.01249    0.12118    1.22949
 19 Ti   -0.00407   -0.02189   -1.09927
 20 Ti    0.01130   -1.41187   -1.68946
 21 O    -0.27112   -0.01530    0.19928
 22 O     0.27242    0.00547    0.19449
 23 O    -0.00729    0.38087    0.30940
 24 O     0.00001    0.00212    2.00622
 25 Ti   -0.00001   -0.01366   -3.10489
 26 Ti    0.00013   -0.00030    3.25088
 27 O    -2.37697    0.00150   -1.01852
 28 O     2.37675    0.00153   -1.01852
 29 O    -0.00068    0.00863    0.82363
 30 O    -0.00037    0.00449   -1.87368
 31 Ti    0.00205    0.00338    2.33575
 32 Ti   -0.00371   -0.02753   -0.78327
 33 O    -0.78503    0.03192    0.00759
 34 O     0.78165    0.02883    0.00078
 35 O    -0.01170    0.04109   -1.03554
 36 O    -0.00067   -0.00963    0.70964
 37 Ti   -0.00257    0.06825   -0.98489
 38 Ti    0.00156    0.01175   -1.16412
 39 O     0.01090   -0.00554    0.19762
 40 O     0.00198   -0.00352    0.19618
 41 O    -0.00249   -0.01069    0.95966
 42 O    -0.00254   -0.03125    1.33244
 43 Ti    0.00514   -0.55112   -1.28148
 44 Ti   -0.00277   -0.04530   -3.07141
 45 O    -0.87223    1.56845    0.97831
 46 O     0.88010    1.56224    0.99123
 47 O     0.00902    0.02686    0.81020
 48 O     0.00006   -0.00194    2.00638
 49 Ti   -0.00017    0.00573   -3.11151
 50 Ti    0.00014    0.00285    3.25365
 51 O    -2.37648   -0.00097   -1.01830
 52 O     2.37623   -0.00094   -1.01820
 53 O    -0.00124    0.01265    0.82239
 54 O    -0.00042   -0.00282   -1.87635
 55 Ti    0.00544   -0.00106    2.33495
 56 Ti   -0.00424   -0.04581   -0.77668
 57 O    -0.79241    0.02350    0.01923
 58 O     0.78590    0.02067    0.00474
 59 O    -0.00867    0.04826   -1.06116
 60 O     0.00420    0.03272    0.59752
 61 Ti   -0.00968   -0.07527   -1.00664
 62 Ti   -0.00585    0.05905   -1.07941
 63 O    -0.00250   -0.02464    0.20449
 64 O     0.00884   -0.00760    0.19233
 65 O     0.01048   -0.04133    1.36850
 66 O     0.00169   -0.18456    1.22343
 67 Ti    0.00910    0.66035   -1.24118
 68 Ti    0.02980    1.39687   -1.57515
 69 O    -0.96347   -1.59637    1.04943
 70 O     0.95646   -1.62649    1.06911
 71 O     0.00348   -0.42250    0.25840
 72 N    -0.04409    0.11393   -0.02596
 73 N     0.00787   -0.07743    0.21525
 74 O     0.02510   -0.03304   -0.12261

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.363503    1.485362   24.226408    ( 0.0000,  0.0000,  0.0000)
  73 N      3.280345    1.333032   25.404971    ( 0.0000,  0.0000,  0.0000)
  74 O      3.160196    2.798594   25.104822    ( 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  08:56:38  -3.49   +inf  -612.233417    3      1      
iter:   2  08:59:06  -4.30  -4.00  -612.244557    2      1      
iter:   3  09:01:34  -4.75  -3.96  -612.238116    3      1      
iter:   4  09:03:58  -5.06  -4.30  -612.237847    2      1      
iter:   5  09:06:26  -4.88  -4.41  -612.238082    3      1      
iter:   6  09:08:53  -5.64  -4.56  -612.237727    2      1      
iter:   7  09:11:22  -5.51  -4.65  -612.238002    2      1      
iter:   8  09:13:49  -5.64  -4.64  -612.237829    2      1      
iter:   9  09:16:17  -6.21  -4.81  -612.237780    2      1      
iter:  10  09:18:45  -6.47  -5.03  -612.237703    2      1      
iter:  11  09:21:13  -7.12  -5.20  -612.237980    2      1      
iter:  12  09:23:40  -7.15  -5.22  -612.237606    2      1      
iter:  13  09:26:08  -7.32  -5.30  -612.237751    2      1      
iter:  14  09:28:33  -7.43  -5.49  -612.237697    2      1      

Converged after 14 iterations.

Dipole moment: (-48.259115, -51.608879, 0.961467) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.521283
Potential:     -807.332607
External:        +0.000000
XC:            -486.851342
Entropy (-ST):   -0.286311
Local:          +31.568123
--------------------------
Free energy:   -612.380853
Extrapolated:  -612.237697

Fermi level: -5.83755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04774    0.19802
  0   295     -6.02128    0.19169
  0   296     -5.70938    0.04828
  0   297     -5.38399    0.00236

  1   294     -6.09881    0.41407
  1   295     -6.05064    0.39727
  1   296     -5.69660    0.08725
  1   297     -5.37310    0.00423



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00471
  1 Ti   -0.00011    0.00565   -3.11166
  2 Ti    0.00011   -0.00186    3.25433
  3 O    -2.37810   -0.00035   -1.01931
  4 O     2.37787   -0.00036   -1.01926
  5 O    -0.00011   -0.00235    0.79846
  6 O    -0.00037    0.00611   -1.87704
  7 Ti    0.00323    0.00367    2.32037
  8 Ti   -0.00194    0.07408   -0.74704
  9 O    -0.74204    0.00301   -0.02447
 10 O     0.73636    0.00978   -0.03566
 11 O    -0.01060    0.02980   -1.05813
 12 O    -0.00194   -0.06084    0.60446
 13 Ti   -0.00065    0.01751   -0.97915
 14 Ti    0.00010   -0.05981   -1.07049
 15 O    -0.03003   -0.02895    0.21553
 16 O     0.03641   -0.01705    0.20320
 17 O     0.00889    0.04831    1.35685
 18 O     0.01249    0.12134    1.22870
 19 Ti   -0.00412   -0.02159   -1.09905
 20 Ti    0.01140   -1.41217   -1.68941
 21 O    -0.27125   -0.01539    0.19790
 22 O     0.27262    0.00559    0.19330
 23 O    -0.00724    0.38131    0.30754
 24 O     0.00001    0.00212    2.00634
 25 Ti   -0.00001   -0.01366   -3.10459
 26 Ti    0.00013   -0.00030    3.25097
 27 O    -2.37703    0.00150   -1.01841
 28 O     2.37681    0.00153   -1.01841
 29 O    -0.00068    0.00863    0.82372
 30 O    -0.00037    0.00450   -1.87376
 31 Ti    0.00205    0.00342    2.33567
 32 Ti   -0.00371   -0.02753   -0.78317
 33 O    -0.78505    0.03193    0.00748
 34 O     0.78168    0.02884    0.00067
 35 O    -0.01170    0.04109   -1.03571
 36 O    -0.00067   -0.00964    0.70940
 37 Ti   -0.00257    0.06819   -0.98540
 38 Ti    0.00155    0.01179   -1.16458
 39 O     0.01101   -0.00548    0.19737
 40 O     0.00187   -0.00346    0.19593
 41 O    -0.00248   -0.01071    0.95896
 42 O    -0.00253   -0.03118    1.33184
 43 Ti    0.00516   -0.55196   -1.28142
 44 Ti   -0.00283   -0.04491   -3.07336
 45 O    -0.87253    1.56889    0.97801
 46 O     0.88048    1.56248    0.99098
 47 O     0.00896    0.02710    0.80974
 48 O     0.00006   -0.00193    2.00651
 49 Ti   -0.00017    0.00573   -3.11120
 50 Ti    0.00014    0.00284    3.25374
 51 O    -2.37654   -0.00097   -1.01819
 52 O     2.37629   -0.00094   -1.01808
 53 O    -0.00124    0.01265    0.82247
 54 O    -0.00042   -0.00283   -1.87643
 55 Ti    0.00544   -0.00109    2.33488
 56 Ti   -0.00424   -0.04584   -0.77659
 57 O    -0.79243    0.02349    0.01913
 58 O     0.78592    0.02067    0.00464
 59 O    -0.00867    0.04825   -1.06136
 60 O     0.00420    0.03267    0.59728
 61 Ti   -0.00968   -0.07511   -1.00707
 62 Ti   -0.00585    0.05901   -1.07986
 63 O    -0.00241   -0.02469    0.20423
 64 O     0.00875   -0.00765    0.19208
 65 O     0.01048   -0.04139    1.36813
 66 O     0.00169   -0.18476    1.22276
 67 Ti    0.00912    0.66086   -1.24146
 68 Ti    0.02984    1.39698   -1.57546
 69 O    -0.96344   -1.59668    1.04862
 70 O     0.95641   -1.62681    1.06830
 71 O     0.00344   -0.42330    0.25727
 72 N    -0.05088    0.11216    0.05955
 73 N     0.01962   -0.04303    0.09855
 74 O     0.04065   -0.02757   -0.13766

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.364288    1.482707   24.231330    ( 0.0000,  0.0000,  0.0000)
  73 N      3.281672    1.327610   25.408661    ( 0.0000,  0.0000,  0.0000)
  74 O      3.155895    2.792589   25.112126    ( 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  09:53:20  -3.41   +inf  -612.253889    3      1      
iter:   2  09:55:48  -4.19  -3.64  -612.218754    3      1      
iter:   3  09:58:15  -4.67  -3.54  -612.237964    3      1      
iter:   4  10:00:43  -4.98  -4.16  -612.235696    3      1      
iter:   5  10:03:11  -4.89  -4.26  -612.239509    3      1      
iter:   6  10:05:38  -5.07  -4.31  -612.237507    2      1      
iter:   7  10:08:06  -5.43  -4.58  -612.235656    2      1      
iter:   8  10:10:34  -5.94  -4.48  -612.237014    2      1      
iter:   9  10:13:01  -6.30  -4.73  -612.237013    2      1      
iter:  10  10:15:30  -6.62  -4.94  -612.237163    2      1      
iter:  11  10:17:57  -6.95  -5.04  -612.237123    2      1      
iter:  12  10:20:25  -7.41  -5.15  -612.237202    2      1      

Converged after 12 iterations.

Dipole moment: (-48.258401, -51.613345, 0.960617) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.654521
Potential:     -807.430799
External:        +0.000000
XC:            -486.886044
Entropy (-ST):   -0.286130
Local:          +31.568185
--------------------------
Free energy:   -612.380267
Extrapolated:  -612.237202

Fermi level: -5.83810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.04838    0.19804
  0   295     -6.02174    0.19167
  0   296     -5.70987    0.04826
  0   297     -5.38413    0.00235

  1   294     -6.09950    0.41411
  1   295     -6.05118    0.39727
  1   296     -5.69711    0.08723
  1   297     -5.37320    0.00421



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00489
  1 Ti   -0.00011    0.00565   -3.11178
  2 Ti    0.00011   -0.00186    3.25442
  3 O    -2.37812   -0.00035   -1.01952
  4 O     2.37789   -0.00036   -1.01947
  5 O    -0.00011   -0.00236    0.79830
  6 O    -0.00037    0.00609   -1.87702
  7 Ti    0.00323    0.00367    2.32050
  8 Ti   -0.00194    0.07406   -0.74693
  9 O    -0.74197    0.00301   -0.02434
 10 O     0.73629    0.00979   -0.03553
 11 O    -0.01060    0.02979   -1.05779
 12 O    -0.00194   -0.06089    0.60466
 13 Ti   -0.00065    0.01743   -0.97890
 14 Ti    0.00011   -0.05982   -1.07013
 15 O    -0.03013   -0.02892    0.21579
 16 O     0.03651   -0.01702    0.20347
 17 O     0.00889    0.04821    1.35763
 18 O     0.01248    0.12129    1.22933
 19 Ti   -0.00398   -0.02106   -1.09935
 20 Ti    0.01125   -1.41250   -1.69110
 21 O    -0.27128   -0.01496    0.19871
 22 O     0.27264    0.00603    0.19419
 23 O    -0.00724    0.38157    0.30659
 24 O     0.00001    0.00212    2.00652
 25 Ti   -0.00001   -0.01366   -3.10473
 26 Ti    0.00013   -0.00030    3.25106
 27 O    -2.37706    0.00150   -1.01862
 28 O     2.37684    0.00153   -1.01862
 29 O    -0.00068    0.00863    0.82353
 30 O    -0.00037    0.00449   -1.87375
 31 Ti    0.00206    0.00340    2.33580
 32 Ti   -0.00371   -0.02753   -0.78304
 33 O    -0.78499    0.03190    0.00760
 34 O     0.78161    0.02881    0.00078
 35 O    -0.01170    0.04108   -1.03542
 36 O    -0.00067   -0.00966    0.70963
 37 Ti   -0.00258    0.06829   -0.98521
 38 Ti    0.00156    0.01185   -1.16421
 39 O     0.01088   -0.00553    0.19764
 40 O     0.00199   -0.00350    0.19620
 41 O    -0.00248   -0.01074    0.95939
 42 O    -0.00254   -0.03121    1.33248
 43 Ti    0.00529   -0.55272   -1.28124
 44 Ti   -0.00282   -0.04332   -3.07677
 45 O    -0.87277    1.56799    0.98069
 46 O     0.88074    1.56162    0.99327
 47 O     0.00881    0.02700    0.81051
 48 O     0.00006   -0.00194    2.00669
 49 Ti   -0.00017    0.00573   -3.11134
 50 Ti    0.00014    0.00285    3.25383
 51 O    -2.37657   -0.00097   -1.01840
 52 O     2.37632   -0.00094   -1.01829
 53 O    -0.00124    0.01266    0.82230
 54 O    -0.00042   -0.00281   -1.87641
 55 Ti    0.00544   -0.00107    2.33501
 56 Ti   -0.00424   -0.04583   -0.77648
 57 O    -0.79238    0.02351    0.01923
 58 O     0.78586    0.02068    0.00475
 59 O    -0.00867    0.04828   -1.06106
 60 O     0.00420    0.03276    0.59748
 61 Ti   -0.00968   -0.07510   -1.00672
 62 Ti   -0.00585    0.05898   -1.07944
 63 O    -0.00255   -0.02468    0.20449
 64 O     0.00889   -0.00764    0.19234
 65 O     0.01049   -0.04128    1.36856
 66 O     0.00169   -0.18473    1.22338
 67 Ti    0.00912    0.66105   -1.24145
 68 Ti    0.02976    1.39706   -1.57581
 69 O    -0.96311   -1.59617    1.04985
 70 O     0.95610   -1.62626    1.06953
 71 O     0.00346   -0.42337    0.25712
 72 N    -0.03978    0.12573   -0.02432
 73 N     0.01276   -0.04508    0.18778
 74 O     0.03016    0.02643   -0.10810

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.365203    1.479883   24.236051    ( 0.0000,  0.0000,  0.0000)
  73 N      3.282963    1.322346   25.412373    ( 0.0000,  0.0000,  0.0000)
  74 O      3.151551    2.786587   25.119690    ( 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  10:55:04  -3.40   +inf  -612.246116    3      1      
iter:   2  10:57:28  -4.20  -3.79  -612.225585    3      1      
iter:   3  10:59:57  -4.66  -3.73  -612.236712    3      1      
iter:   4  11:02:25  -5.00  -4.15  -612.236064    3      1      
iter:   5  11:04:53  -4.91  -4.33  -612.237591    3      1      
iter:   6  11:07:20  -5.06  -4.44  -612.236638    2      1      
iter:   7  11:09:48  -5.50  -4.60  -612.236021    2      1      
iter:   8  11:12:16  -5.92  -4.64  -612.236320    2      1      
iter:   9  11:14:44  -6.29  -4.72  -612.236432    2      1      
iter:  10  11:17:11  -6.83  -5.01  -612.236559    2      1      
iter:  11  11:19:39  -6.87  -5.08  -612.236547    2      1      
iter:  12  11:22:07  -7.38  -5.22  -612.236657    2      1      
iter:  13  11:24:35  -7.41  -5.29  -612.236525    2      1      

Converged after 13 iterations.

Dipole moment: (-48.257704, -51.617450, 0.958821) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.753812
Potential:     -807.504448
External:        +0.000000
XC:            -486.910712
Entropy (-ST):   -0.286313
Local:          +31.567979
--------------------------
Free energy:   -612.379681
Extrapolated:  -612.236525

Fermi level: -5.83999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.05016    0.19801
  0   295     -6.02355    0.19165
  0   296     -5.71191    0.04832
  0   297     -5.38591    0.00235

  1   294     -6.10126    0.41408
  1   295     -6.05298    0.39724
  1   296     -5.69915    0.08733
  1   297     -5.37497    0.00421



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00463
  1 Ti   -0.00011    0.00565   -3.11193
  2 Ti    0.00011   -0.00187    3.25406
  3 O    -2.37799   -0.00035   -1.01955
  4 O     2.37776   -0.00036   -1.01949
  5 O    -0.00011   -0.00236    0.79828
  6 O    -0.00037    0.00609   -1.87700
  7 Ti    0.00323    0.00369    2.32057
  8 Ti   -0.00194    0.07405   -0.74691
  9 O    -0.74198    0.00302   -0.02438
 10 O     0.73631    0.00979   -0.03556
 11 O    -0.01060    0.02979   -1.05797
 12 O    -0.00194   -0.06086    0.60452
 13 Ti   -0.00065    0.01734   -0.97845
 14 Ti    0.00011   -0.05983   -1.06942
 15 O    -0.03006   -0.02890    0.21570
 16 O     0.03644   -0.01700    0.20338
 17 O     0.00891    0.04830    1.35734
 18 O     0.01247    0.12140    1.22880
 19 Ti   -0.00397   -0.02072   -1.09788
 20 Ti    0.01114   -1.41326   -1.69001
 21 O    -0.27178   -0.01462    0.19925
 22 O     0.27318    0.00635    0.19457
 23 O    -0.00721    0.38167    0.30678
 24 O     0.00001    0.00212    2.00625
 25 Ti   -0.00001   -0.01367   -3.10488
 26 Ti    0.00013   -0.00030    3.25068
 27 O    -2.37692    0.00150   -1.01865
 28 O     2.37670    0.00153   -1.01865
 29 O    -0.00068    0.00863    0.82350
 30 O    -0.00037    0.00449   -1.87372
 31 Ti    0.00205    0.00336    2.33587
 32 Ti   -0.00371   -0.02754   -0.78303
 33 O    -0.78500    0.03190    0.00756
 34 O     0.78162    0.02881    0.00074
 35 O    -0.01170    0.04108   -1.03559
 36 O    -0.00067   -0.00968    0.70942
 37 Ti   -0.00258    0.06839   -0.98474
 38 Ti    0.00156    0.01180   -1.16359
 39 O     0.01094   -0.00554    0.19757
 40 O     0.00194   -0.00351    0.19614
 41 O    -0.00247   -0.01080    0.95915
 42 O    -0.00255   -0.03121    1.33202
 43 Ti    0.00550   -0.55381   -1.28038
 44 Ti   -0.00302   -0.04271   -3.07757
 45 O    -0.87340    1.56789    0.98177
 46 O     0.88132    1.56164    0.99417
 47 O     0.00885    0.02693    0.81105
 48 O     0.00006   -0.00194    2.00642
 49 Ti   -0.00017    0.00574   -3.11150
 50 Ti    0.00014    0.00285    3.25346
 51 O    -2.37643   -0.00097   -1.01843
 52 O     2.37618   -0.00094   -1.01833
 53 O    -0.00124    0.01266    0.82227
 54 O    -0.00042   -0.00281   -1.87639
 55 Ti    0.00544   -0.00105    2.33505
 56 Ti   -0.00424   -0.04580   -0.77646
 57 O    -0.79238    0.02350    0.01919
 58 O     0.78587    0.02068    0.00470
 59 O    -0.00867    0.04827   -1.06122
 60 O     0.00420    0.03276    0.59731
 61 Ti   -0.00968   -0.07509   -1.00618
 62 Ti   -0.00585    0.05901   -1.07876
 63 O    -0.00250   -0.02469    0.20442
 64 O     0.00884   -0.00764    0.19227
 65 O     0.01049   -0.04131    1.36806
 66 O     0.00168   -0.18478    1.22286
 67 Ti    0.00914    0.66173   -1.24116
 68 Ti    0.02974    1.39759   -1.57454
 69 O    -0.96318   -1.59634    1.04979
 70 O     0.95617   -1.62647    1.06949
 71 O     0.00340   -0.42343    0.25757
 72 N    -0.03267    0.12821   -0.04022
 73 N    -0.00898   -0.07067    0.26850
 74 O     0.03869    0.05059   -0.10950

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.365938    1.476838   24.241234    ( 0.0000,  0.0000,  0.0000)
  73 N      3.284109    1.316572   25.416754    ( 0.0000,  0.0000,  0.0000)
  74 O      3.147455    2.780398   25.127322    ( 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  11:52:13  -3.37   +inf  -612.248582    3      1      
iter:   2  11:54:17  -4.16  -3.73  -612.221882    3      1      
iter:   3  11:56:21  -4.62  -3.64  -612.236707    3      1      
iter:   4  11:58:25  -4.94  -4.18  -612.235189    3      1      
iter:   5  12:00:29  -4.89  -4.32  -612.237564    3      1      
iter:   6  12:02:33  -5.10  -4.43  -612.236410    2      1      
iter:   7  12:04:37  -5.22  -4.64  -612.235254    2      1      
iter:   8  12:06:41  -5.99  -4.58  -612.236085    2      1      
iter:   9  12:08:45  -6.28  -4.78  -612.235921    2      1      
iter:  10  12:10:49  -6.48  -4.88  -612.236229    2      1      
iter:  11  12:12:53  -6.89  -5.06  -612.235996    2      1      
iter:  12  12:14:57  -7.42  -5.12  -612.236146    2      1      

Converged after 12 iterations.

Dipole moment: (-48.257042, -51.622276, 0.957736) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.845280
Potential:     -807.574456
External:        +0.000000
XC:            -486.931614
Entropy (-ST):   -0.286394
Local:          +31.567841
--------------------------
Free energy:   -612.379343
Extrapolated:  -612.236146

Fermi level: -5.84093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.05103    0.19800
  0   295     -6.02448    0.19165
  0   296     -5.71296    0.04835
  0   297     -5.38657    0.00234

  1   294     -6.10212    0.41406
  1   295     -6.05388    0.39722
  1   296     -5.70022    0.08742
  1   297     -5.37560    0.00420



Forces in eV/Ang:
  0 O    -0.00005    0.00203    2.00460
  1 Ti   -0.00011    0.00565   -3.11180
  2 Ti    0.00011   -0.00186    3.25427
  3 O    -2.37809   -0.00035   -1.01948
  4 O     2.37786   -0.00036   -1.01942
  5 O    -0.00011   -0.00236    0.79846
  6 O    -0.00037    0.00610   -1.87697
  7 Ti    0.00323    0.00366    2.32031
  8 Ti   -0.00194    0.07407   -0.74689
  9 O    -0.74198    0.00301   -0.02440
 10 O     0.73630    0.00978   -0.03558
 11 O    -0.01060    0.02980   -1.05810
 12 O    -0.00194   -0.06084    0.60438
 13 Ti   -0.00065    0.01723   -0.97893
 14 Ti    0.00011   -0.05987   -1.06996
 15 O    -0.03004   -0.02892    0.21549
 16 O     0.03641   -0.01703    0.20317
 17 O     0.00891    0.04833    1.35713
 18 O     0.01246    0.12145    1.22838
 19 Ti   -0.00385   -0.02012   -1.09829
 20 Ti    0.01100   -1.41354   -1.69138
 21 O    -0.27178   -0.01441    0.19839
 22 O     0.27316    0.00654    0.19380
 23 O    -0.00724    0.38211    0.30488
 24 O     0.00001    0.00212    2.00623
 25 Ti   -0.00001   -0.01366   -3.10474
 26 Ti    0.00013   -0.00030    3.25091
 27 O    -2.37703    0.00150   -1.01857
 28 O     2.37680    0.00153   -1.01858
 29 O    -0.00068    0.00863    0.82368
 30 O    -0.00037    0.00449   -1.87368
 31 Ti    0.00206    0.00342    2.33561
 32 Ti   -0.00371   -0.02751   -0.78297
 33 O    -0.78499    0.03191    0.00755
 34 O     0.78161    0.02882    0.00074
 35 O    -0.01170    0.04109   -1.03565
 36 O    -0.00067   -0.00969    0.70926
 37 Ti   -0.00258    0.06836   -0.98544
 38 Ti    0.00156    0.01191   -1.16412
 39 O     0.01097   -0.00547    0.19737
 40 O     0.00191   -0.00345    0.19593
 41 O    -0.00247   -0.01080    0.95838
 42 O    -0.00257   -0.03114    1.33173
 43 Ti    0.00559   -0.55450   -1.28013
 44 Ti   -0.00300   -0.04171   -3.08106
 45 O    -0.87381    1.56761    0.98300
 46 O     0.88174    1.56148    0.99500
 47 O     0.00870    0.02716    0.81089
 48 O     0.00006   -0.00193    2.00640
 49 Ti   -0.00017    0.00574   -3.11135
 50 Ti    0.00014    0.00284    3.25368
 51 O    -2.37654   -0.00097   -1.01835
 52 O     2.37629   -0.00094   -1.01825
 53 O    -0.00124    0.01265    0.82246
 54 O    -0.00042   -0.00282   -1.87635
 55 Ti    0.00544   -0.00108    2.33483
 56 Ti   -0.00424   -0.04585   -0.77643
 57 O    -0.79237    0.02350    0.01920
 58 O     0.78586    0.02068    0.00471
 59 O    -0.00867    0.04824   -1.06132
 60 O     0.00420    0.03273    0.59714
 61 Ti   -0.00968   -0.07494   -1.00674
 62 Ti   -0.00585    0.05895   -1.07922
 63 O    -0.00249   -0.02473    0.20423
 64 O     0.00883   -0.00769    0.19208
 65 O     0.01049   -0.04138    1.36782
 66 O     0.00168   -0.18492    1.22249
 67 Ti    0.00915    0.66180   -1.24123
 68 Ti    0.02965    1.39755   -1.57534
 69 O    -0.96295   -1.59642    1.04974
 70 O     0.95595   -1.62650    1.06942
 71 O     0.00342   -0.42419    0.25645
 72 N    -0.02103    0.11382   -0.05379
 73 N    -0.00292   -0.05997    0.29654
 74 O     0.04195    0.07055   -0.09954

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 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      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 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      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.366404    1.473492   24.246854    ( 0.0000,  0.0000,  0.0000)
  73 N      3.285485    1.310597   25.421353    ( 0.0000,  0.0000,  0.0000)
  74 O      3.143622    2.774202   25.134953    ( 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  12:50:34  -3.33   +inf  -612.251765    3      1      
iter:   2  12:53:04  -4.10  -3.65  -612.218208    3      1      
iter:   3  12:55:34  -4.56  -3.55  -612.236884    3      1      
iter:   4  12:58:04  -4.84  -4.15  -612.234019    3      1      
iter:   5  13:00:32  -4.84  -4.24  -612.237765    3      1      
iter:   6  13:03:00  -5.08  -4.35  -612.236260    2      1      
iter:   7  13:05:27  -5.18  -4.62  -612.234451    2      1      
iter:   8  13:07:56  -5.98  -4.49  -612.235792    2      1      
iter:   9  13:10:25  -6.34  -4.76  -612.235607    2      1      
iter:  10  13:12:53  -6.50  -4.84  -612.235880    2      1      
iter:  11  13:15:23  -6.95  -4.99  -612.235646    2      1      
iter:  12  13:17:51  -7.37  -5.09  -612.235745    2      1      
iter:  13  13:20:20  -7.21  -5.22  -612.235845    2      1      
iter:  14  13:22:49  -7.58  -5.36  -612.235967    2      1      

Converged after 14 iterations.

Dipole moment: (-48.256411, -51.627540, 0.955633) |e|*Ang

Energy contributions relative to reference atoms: (reference = -660564.172200)

Kinetic:       +650.926780
Potential:     -807.635605
External:        +0.000000
XC:            -486.951757
Entropy (-ST):   -0.286064
Local:          +31.567647
--------------------------
Free energy:   -612.378998
Extrapolated:  -612.235967

Fermi level: -5.84274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.05303    0.19804
  0   295     -6.02622    0.19163
  0   296     -5.71462    0.04830
  0   297     -5.38793    0.00233

  1   294     -6.10419    0.41413
  1   295     -6.05575    0.39724
  1   296     -5.70190    0.08733
  1   297     -5.37694    0.00418


