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

User:   hao@node044.cluster
Date:   Sat May 15 11:27:52 2021
Arch:   x86_64
Pid:    34775
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: 86.64 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    O                
                N                 
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   OTi               
        Ti  O     O   O           
          O         Oi            
           Ti  Ti     O           
        O   O     TiO             
         Ti   O     O             
            Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.249936    1.983510   24.794923    ( 0.0000,  0.0000,  0.0000)
  73 N      3.299841    0.949038   25.261085    ( 0.0000,  0.0000,  0.0000)
  74 O      3.188547    3.111554   24.397179    ( 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  11:31:14  +0.73   +inf  -735.181134    2      1      
iter:   2  11:33:46  -0.13  -0.89  -694.834050    3      1      
iter:   3  11:36:25  +0.88  -0.93  -643.332970    36     1      
iter:   4  11:39:02  +0.29  -1.17  -618.163848    36     1      
iter:   5  11:41:32  -0.20  -1.30  -617.065970    5      1      
iter:   6  11:44:06  -0.06  -1.32  -644.438090    3      1      
iter:   7  11:46:43  -0.08  -1.17  -838.256109    36     1      
iter:   8  11:49:19  -0.31  -0.79  -621.166014    5      1      
iter:   9  11:51:55  -0.27  -1.32  -617.186119    30     1      
iter:  10  11:54:31  -0.79  -1.46  -625.298021    32     1      
iter:  11  11:57:08  -0.29  -1.53  -639.435815    35     1      
iter:  12  11:59:45  -1.11  -1.30  -621.945060    4      1      
iter:  13  12:02:21  -0.63  -1.69  -617.143137    4      1      
iter:  14  12:04:58  -0.54  -1.77  -618.912916    3      1      
iter:  15  12:07:34  -1.09  -1.79  -617.258976    4      1      
iter:  16  12:10:12  -1.19  -1.85  -616.458307    4      1      
iter:  17  12:12:49  -1.03  -1.94  -615.833329    31     1      
iter:  18  12:15:27  -0.74  -2.07  -616.032092    4      1      
iter:  19  12:18:04  -0.79  -2.03  -616.843467    5      1      
iter:  20  12:20:36  -0.70  -1.99  -618.594500    4      1      
iter:  21  12:23:12  -0.92  -1.94  -617.291192    4      1      
iter:  22  12:25:48  -1.25  -1.95  -615.517970    4      1      
iter:  23  12:28:26  -1.77  -2.13  -615.458510    4      1      
iter:  24  12:31:02  -1.97  -2.16  -615.396678    4      1      
iter:  25  12:33:39  -1.87  -2.21  -615.699062    2      1      
iter:  26  12:36:16  -2.07  -2.25  -615.841633    3      1      
iter:  27  12:38:53  -1.96  -2.28  -615.491570    35     1      
iter:  28  12:41:31  -2.17  -2.44  -615.374133    3      1      
iter:  29  12:44:08  -2.51  -2.54  -615.431461    3      1      
iter:  30  12:46:45  -2.58  -2.67  -615.328708    4      1      
iter:  31  12:49:22  -2.45  -2.57  -615.445976    4      1      
iter:  32  12:51:59  -2.93  -2.77  -615.371289    3      1      
iter:  33  12:54:35  -3.03  -2.98  -615.370718    2      1      
iter:  34  12:57:07  -3.17  -3.11  -615.363112    2      1      
iter:  35  12:59:44  -3.28  -3.16  -615.371559    3      1      
iter:  36  13:02:20  -3.34  -3.25  -615.346776    3      1      
iter:  37  13:04:55  -3.47  -3.34  -615.367947    3      1      
iter:  38  13:07:32  -3.69  -3.49  -615.366856    3      1      
iter:  39  13:10:08  -3.72  -3.60  -615.359930    3      1      
iter:  40  13:12:44  -3.85  -3.62  -615.360648    2      1      
iter:  41  13:15:21  -3.91  -3.73  -615.363540    2      1      
iter:  42  13:17:59  -4.08  -3.84  -615.362105    3      1      
iter:  43  13:20:36  -4.16  -3.86  -615.364229    3      1      
iter:  44  13:23:13  -4.26  -4.08  -615.364285    2      1      
iter:  45  13:25:49  -4.44  -4.20  -615.364896    2      1      
iter:  46  13:28:27  -4.51  -4.24  -615.364827    2      1      
iter:  47  13:31:00  -4.63  -4.45  -615.364576    2      1      
iter:  48  13:33:33  -4.69  -4.64  -615.364502    2      1      
iter:  49  13:36:11  -4.84  -4.73  -615.364824    2      1      
iter:  50  13:38:47  -4.95  -4.89  -615.364369    2      1      
iter:  51  13:41:25  -5.05  -4.92  -615.364671    2      1      
iter:  52  13:44:02  -5.17  -4.97  -615.364724    2      1      
iter:  53  13:46:39  -5.29  -5.03  -615.364563    2      1      
iter:  54  13:49:13  -5.39  -5.06  -615.364668    2      1      
iter:  55  13:51:47  -5.55  -5.08  -615.364700    2      1      
iter:  56  13:54:22  -5.65  -5.16  -615.364784    2      1      
iter:  57  13:56:59  -5.76  -5.18  -615.364721    2      1      
iter:  58  13:59:34  -5.89  -5.29  -615.364747    2      1      
iter:  59  14:02:09  -5.97  -5.39  -615.364742    2      1      
iter:  60  14:04:45  -6.15  -5.50  -615.364776    2      1      
iter:  61  14:07:14  -6.25  -5.76  -615.364695    2      1      
iter:  62  14:09:50  -6.38  -5.81  -615.364712    1      1      
iter:  63  14:12:25  -6.48  -5.87  -615.364730    2      1      
iter:  64  14:15:02  -6.59  -5.92  -615.364722    2      1      
iter:  65  14:17:38  -6.66  -6.02  -615.364722    2      1      
iter:  66  14:20:14  -6.80  -6.05  -615.364717    2      1      
iter:  67  14:22:48  -6.90  -6.08  -615.364725    2      1      
iter:  68  14:25:21  -7.03  -6.10  -615.364719    2      1      
iter:  69  14:27:53  -7.09  -6.18  -615.364719    2      1      
iter:  70  14:30:26  -7.24  -6.40  -615.364721    1      1      
iter:  71  14:32:59  -7.30  -6.45  -615.364718    1      1      
iter:  72  14:35:31  -7.47  -6.50  -615.364723    2      1      

Converged after 72 iterations.

Dipole moment: (-48.285680, -52.143657, 1.172184) |e|*Ang

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

Kinetic:       +653.933956
Potential:     -810.708896
External:        +0.000000
XC:            -490.100297
Entropy (-ST):   -0.281803
Local:          +31.651416
--------------------------
Free energy:   -615.505625
Extrapolated:  -615.364723

Fermi level: -5.63908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.85595    0.19942
  0   295     -5.83854    0.19561
  0   296     -5.49416    0.04225
  0   297     -5.25221    0.00455

  1   294     -5.90408    0.41512
  1   295     -5.86305    0.40167
  1   296     -5.47364    0.07134
  1   297     -5.24154    0.00819



Forces in eV/Ang:
  0 O    -0.00005    0.00209    2.00730
  1 Ti   -0.00011    0.00537   -3.12268
  2 Ti    0.00011   -0.00188    3.25426
  3 O    -2.38294   -0.00034   -1.01904
  4 O     2.38272   -0.00036   -1.01898
  5 O    -0.00009   -0.00227    0.81150
  6 O    -0.00038    0.00626   -1.86711
  7 Ti    0.00324    0.00361    2.30963
  8 Ti   -0.00196    0.07340   -0.78682
  9 O    -0.74590    0.00325   -0.01889
 10 O     0.74024    0.01002   -0.03007
 11 O    -0.01066    0.03011   -1.03744
 12 O    -0.00204   -0.06460    0.64514
 13 Ti   -0.00066    0.01084   -1.02862
 14 Ti    0.00043   -0.05957   -1.13053
 15 O    -0.03303   -0.02862    0.22833
 16 O     0.03934   -0.01686    0.21599
 17 O     0.00981    0.04097    1.40709
 18 O     0.01115    0.11672    1.27604
 19 Ti    0.00007   -0.07895   -1.12718
 20 Ti   -0.00622   -1.35346   -2.01550
 21 O    -0.29325    0.05989    0.27623
 22 O     0.29133    0.06830    0.25856
 23 O    -0.01031    0.39243    0.38799
 24 O     0.00001    0.00208    2.00873
 25 Ti   -0.00001   -0.01343   -3.11598
 26 Ti    0.00013   -0.00029    3.25075
 27 O    -2.38188    0.00153   -1.01812
 28 O     2.38166    0.00156   -1.01812
 29 O    -0.00066    0.00850    0.83740
 30 O    -0.00038    0.00451   -1.86369
 31 Ti    0.00205    0.00294    2.32462
 32 Ti   -0.00369   -0.02765   -0.82438
 33 O    -0.78888    0.03209    0.01316
 34 O     0.78551    0.02899    0.00635
 35 O    -0.01174    0.04126   -1.01490
 36 O    -0.00082   -0.00977    0.75202
 37 Ti   -0.00289    0.08257   -1.03092
 38 Ti    0.00168    0.01297   -1.21983
 39 O     0.01060   -0.00741    0.20804
 40 O     0.00224   -0.00543    0.20678
 41 O    -0.00206   -0.00805    1.00012
 42 O    -0.00384   -0.03632    1.37574
 43 Ti    0.01704   -0.51006   -1.37782
 44 Ti   -0.00964   -0.20118   -2.85944
 45 O    -0.84008    1.46574    0.93386
 46 O     0.83658    1.46991    0.90126
 47 O     0.00793    0.00458    0.84792
 48 O     0.00006   -0.00198    2.00895
 49 Ti   -0.00017    0.00580   -3.12239
 50 Ti    0.00014    0.00285    3.25366
 51 O    -2.38141   -0.00101   -1.01791
 52 O     2.38116   -0.00097   -1.01780
 53 O    -0.00123    0.01266    0.83512
 54 O    -0.00043   -0.00299   -1.86649
 55 Ti    0.00543   -0.00057    2.32388
 56 Ti   -0.00420   -0.04543   -0.81480
 57 O    -0.79628    0.02311    0.02486
 58 O     0.78979    0.02029    0.01039
 59 O    -0.00870    0.04849   -1.04087
 60 O     0.00414    0.03754    0.63413
 61 Ti   -0.00960   -0.08016   -1.05017
 62 Ti   -0.00583    0.05876   -1.14157
 63 O    -0.00442   -0.02364    0.21542
 64 O     0.01074   -0.00659    0.20314
 65 O     0.01083   -0.03707    1.41213
 66 O     0.00092   -0.17759    1.27095
 67 Ti    0.00813    0.68360   -1.27512
 68 Ti    0.02710    1.34190   -1.57458
 69 O    -0.96164   -1.58896    1.03504
 70 O     0.95600   -1.61986    1.05630
 71 O     0.00478   -0.41305    0.24312
 72 N     0.02266   -0.06351    0.56599
 73 N     0.02570   -0.04830   -0.26035
 74 O     0.01830    0.34991   -0.19945

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.250521    1.979242   24.797833    ( 0.0000,  0.0000,  0.0000)
  73 N      3.300012    0.951860   25.258398    ( 0.0000,  0.0000,  0.0000)
  74 O      3.189366    3.114844   24.398835    ( 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  14:42:41  -2.79   +inf  -615.403079    3      1      
iter:   2  14:45:18  -3.34  -3.32  -615.341397    3      1      
iter:   3  14:47:49  -3.65  -3.27  -615.371240    3      1      
iter:   4  14:50:26  -3.37  -3.63  -615.377137    3      1      
iter:   5  14:53:02  -3.74  -3.53  -615.366759    3      1      
iter:   6  14:55:40  -3.44  -3.82  -615.368172    3      1      
iter:   7  14:58:16  -3.66  -3.82  -615.362592    2      1      
iter:   8  15:00:54  -3.84  -4.06  -615.362323    2      1      
iter:   9  15:03:31  -4.59  -4.12  -615.361516    2      1      
iter:  10  15:06:09  -3.95  -4.17  -615.362316    3      1      
iter:  11  15:08:45  -4.37  -4.39  -615.362418    2      1      
iter:  12  15:11:21  -5.00  -4.37  -615.362070    3      1      
iter:  13  15:13:54  -5.64  -4.58  -615.361669    2      1      
iter:  14  15:16:30  -5.64  -4.67  -615.362680    2      1      
iter:  15  15:19:03  -6.14  -4.74  -615.361826    2      1      
iter:  16  15:21:35  -6.42  -4.84  -615.361880    2      1      
iter:  17  15:24:10  -6.64  -4.93  -615.362038    2      1      
iter:  18  15:26:37  -6.95  -5.08  -615.362032    2      1      
iter:  19  15:29:05  -7.13  -5.27  -615.362179    2      1      
iter:  20  15:31:47  -7.52  -5.29  -615.362142    2      1      

Converged after 20 iterations.

Dipole moment: (-48.285139, -52.148505, 1.182057) |e|*Ang

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

Kinetic:       +654.440386
Potential:     -811.121772
External:        +0.000000
XC:            -490.192419
Entropy (-ST):   -0.281503
Local:          +31.652415
--------------------------
Free energy:   -615.502894
Extrapolated:  -615.362142

Fermi level: -5.62978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.84678    0.19945
  0   295     -5.82935    0.19563
  0   296     -5.48476    0.04222
  0   297     -5.24285    0.00454

  1   294     -5.89494    0.41516
  1   295     -5.85386    0.40171
  1   296     -5.46424    0.07128
  1   297     -5.23217    0.00818



Forces in eV/Ang:
  0 O    -0.00005    0.00209    2.00724
  1 Ti   -0.00011    0.00537   -3.12238
  2 Ti    0.00011   -0.00188    3.25488
  3 O    -2.38302   -0.00034   -1.01898
  4 O     2.38279   -0.00036   -1.01892
  5 O    -0.00010   -0.00227    0.81153
  6 O    -0.00038    0.00626   -1.86716
  7 Ti    0.00324    0.00362    2.30949
  8 Ti   -0.00196    0.07345   -0.78714
  9 O    -0.74594    0.00325   -0.01883
 10 O     0.74028    0.01002   -0.03001
 11 O    -0.01066    0.03010   -1.03718
 12 O    -0.00204   -0.06472    0.64548
 13 Ti   -0.00066    0.01124   -1.02971
 14 Ti    0.00043   -0.05926   -1.13185
 15 O    -0.03313   -0.02870    0.22834
 16 O     0.03944   -0.01694    0.21601
 17 O     0.00981    0.04051    1.40729
 18 O     0.01115    0.11595    1.27700
 19 Ti    0.00015   -0.07810   -1.12968
 20 Ti   -0.00634   -1.34605   -2.01559
 21 O    -0.29304    0.05964    0.27972
 22 O     0.29113    0.06795    0.26196
 23 O    -0.01058    0.38879    0.39190
 24 O     0.00001    0.00208    2.00867
 25 Ti   -0.00001   -0.01342   -3.11567
 26 Ti    0.00013   -0.00029    3.25138
 27 O    -2.38196    0.00153   -1.01806
 28 O     2.38174    0.00156   -1.01806
 29 O    -0.00066    0.00850    0.83743
 30 O    -0.00038    0.00451   -1.86374
 31 Ti    0.00205    0.00299    2.32454
 32 Ti   -0.00369   -0.02766   -0.82468
 33 O    -0.78893    0.03210    0.01326
 34 O     0.78556    0.02900    0.00644
 35 O    -0.01174    0.04127   -1.01465
 36 O    -0.00082   -0.00970    0.75237
 37 Ti   -0.00289    0.08259   -1.03162
 38 Ti    0.00168    0.01283   -1.22076
 39 O     0.01043   -0.00747    0.20795
 40 O     0.00241   -0.00548    0.20670
 41 O    -0.00208   -0.00781    0.99990
 42 O    -0.00384   -0.03597    1.37648
 43 Ti    0.01709   -0.50615   -1.37726
 44 Ti   -0.00962   -0.21112   -2.85101
 45 O    -0.83864    1.46427    0.93062
 46 O     0.83534    1.46861    0.89808
 47 O     0.00785    0.00591    0.84623
 48 O     0.00006   -0.00198    2.00890
 49 Ti   -0.00017    0.00580   -3.12208
 50 Ti    0.00014    0.00285    3.25428
 51 O    -2.38148   -0.00100   -1.01785
 52 O     2.38124   -0.00097   -1.01774
 53 O    -0.00123    0.01265    0.83514
 54 O    -0.00043   -0.00299   -1.86654
 55 Ti    0.00543   -0.00063    2.32379
 56 Ti   -0.00420   -0.04547   -0.81514
 57 O    -0.79632    0.02311    0.02494
 58 O     0.78983    0.02029    0.01047
 59 O    -0.00870    0.04850   -1.04061
 60 O     0.00414    0.03760    0.63451
 61 Ti   -0.00960   -0.08069   -1.05128
 62 Ti   -0.00583    0.05862   -1.14321
 63 O    -0.00453   -0.02351    0.21540
 64 O     0.01085   -0.00646    0.20312
 65 O     0.01083   -0.03682    1.41336
 66 O     0.00091   -0.17721    1.27206
 67 Ti    0.00812    0.67885   -1.27540
 68 Ti    0.02704    1.33912   -1.57708
 69 O    -0.96151   -1.58748    1.03541
 70 O     0.95592   -1.61837    1.05663
 71 O     0.00477   -0.41079    0.24684
 72 N    -0.05294    1.28636   -0.00624
 73 N     0.06179   -0.94279    0.15199
 74 O     0.04261   -0.13463   -0.03345

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.251650    1.985033   24.795513    ( 0.0000,  0.0000,  0.0000)
  73 N      3.301254    0.948869   25.255920    ( 0.0000,  0.0000,  0.0000)
  74 O      3.193509    3.117937   24.411623    ( 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  15:44:41  -2.76   +inf  -615.339884    3      1      
iter:   2  15:47:17  -3.27  -3.24  -615.431568    3      1      
iter:   3  15:49:55  -3.66  -3.21  -615.380482    3      1      
iter:   4  15:52:32  -3.41  -3.57  -615.400458    3      1      
iter:   5  15:55:10  -3.73  -3.35  -615.376994    3      1      
iter:   6  15:57:45  -3.60  -3.67  -615.385831    3      1      
iter:   7  16:00:23  -3.82  -3.57  -615.363065    3      1      
iter:   8  16:03:00  -4.20  -4.01  -615.366337    2      1      
iter:   9  16:05:31  -4.76  -4.09  -615.363460    2      1      
iter:  10  16:08:07  -4.07  -4.11  -615.367227    3      1      
iter:  11  16:10:44  -4.61  -4.29  -615.365698    2      1      
iter:  12  16:13:19  -4.93  -4.38  -615.366237    3      1      
iter:  13  16:15:57  -5.66  -4.45  -615.365296    2      1      
iter:  14  16:18:33  -5.20  -4.65  -615.365437    2      1      
iter:  15  16:21:11  -6.02  -4.68  -615.365586    2      1      
iter:  16  16:23:46  -6.31  -4.92  -615.365906    2      1      
iter:  17  16:26:20  -5.83  -4.95  -615.365326    2      1      
iter:  18  16:28:54  -6.57  -4.93  -615.365533    2      1      
iter:  19  16:31:28  -6.32  -5.08  -615.365485    2      1      
iter:  20  16:34:01  -7.29  -5.29  -615.365575    2      1      
iter:  21  16:36:33  -6.31  -5.37  -615.365539    2      1      
iter:  22  16:39:07  -6.38  -5.19  -615.365648    2      1      
iter:  23  22:12:18  -7.23  -5.42  -615.365586    2      1      
iter:  24  22:14:50  -7.23  -5.54  -615.365592    2      1      
iter:  25  22:17:22  -8.24  -5.83  -615.365567    2      1      

Converged after 25 iterations.

Dipole moment: (-48.285549, -52.143851, 1.170490) |e|*Ang

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

Kinetic:       +654.051112
Potential:     -810.808047
External:        +0.000000
XC:            -490.119216
Entropy (-ST):   -0.281812
Local:          +31.651490
--------------------------
Free energy:   -615.506474
Extrapolated:  -615.365567

Fermi level: -5.64066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.85753    0.19942
  0   295     -5.84015    0.19561
  0   296     -5.49580    0.04227
  0   297     -5.25368    0.00454

  1   294     -5.90565    0.41511
  1   295     -5.86465    0.40168
  1   296     -5.47528    0.07137
  1   297     -5.24304    0.00818



Forces in eV/Ang:
  0 O    -0.00005    0.00209    2.00734
  1 Ti   -0.00011    0.00537   -3.12269
  2 Ti    0.00011   -0.00188    3.25418
  3 O    -2.38299   -0.00034   -1.01906
  4 O     2.38277   -0.00036   -1.01901
  5 O    -0.00010   -0.00226    0.81160
  6 O    -0.00038    0.00626   -1.86706
  7 Ti    0.00324    0.00360    2.30961
  8 Ti   -0.00196    0.07342   -0.78690
  9 O    -0.74591    0.00325   -0.01889
 10 O     0.74025    0.01002   -0.03007
 11 O    -0.01066    0.03012   -1.03737
 12 O    -0.00205   -0.06454    0.64533
 13 Ti   -0.00066    0.01052   -1.02888
 14 Ti    0.00042   -0.05972   -1.13074
 15 O    -0.03298   -0.02853    0.22829
 16 O     0.03929   -0.01677    0.21596
 17 O     0.00977    0.04127    1.40752
 18 O     0.01121    0.11706    1.27601
 19 Ti    0.00014   -0.07963   -1.12610
 20 Ti   -0.00575   -1.35756   -2.01571
 21 O    -0.29349    0.06036    0.27582
 22 O     0.29155    0.06876    0.25812
 23 O    -0.01019    0.39336    0.38755
 24 O     0.00001    0.00208    2.00878
 25 Ti   -0.00001   -0.01343   -3.11598
 26 Ti    0.00013   -0.00029    3.25068
 27 O    -2.38194    0.00153   -1.01814
 28 O     2.38171    0.00156   -1.01815
 29 O    -0.00066    0.00850    0.83750
 30 O    -0.00038    0.00451   -1.86364
 31 Ti    0.00205    0.00295    2.32459
 32 Ti   -0.00369   -0.02766   -0.82446
 33 O    -0.78890    0.03210    0.01316
 34 O     0.78553    0.02900    0.00635
 35 O    -0.01174    0.04126   -1.01482
 36 O    -0.00081   -0.00985    0.75222
 37 Ti   -0.00287    0.08266   -1.03155
 38 Ti    0.00167    0.01313   -1.22012
 39 O     0.01071   -0.00742    0.20802
 40 O     0.00213   -0.00543    0.20675
 41 O    -0.00209   -0.00831    1.00042
 42 O    -0.00379   -0.03668    1.37574
 43 Ti    0.01641   -0.50998   -1.37632
 44 Ti   -0.00950   -0.19595   -2.85685
 45 O    -0.84245    1.46541    0.93848
 46 O     0.83955    1.46982    0.90896
 47 O     0.00811    0.00386    0.84744
 48 O     0.00006   -0.00198    2.00899
 49 Ti   -0.00017    0.00580   -3.12240
 50 Ti    0.00014    0.00285    3.25357
 51 O    -2.38146   -0.00101   -1.01793
 52 O     2.38121   -0.00097   -1.01782
 53 O    -0.00123    0.01265    0.83521
 54 O    -0.00043   -0.00299   -1.86644
 55 Ti    0.00543   -0.00057    2.32385
 56 Ti   -0.00420   -0.04544   -0.81488
 57 O    -0.79630    0.02310    0.02485
 58 O     0.78980    0.02029    0.01038
 59 O    -0.00870    0.04849   -1.04083
 60 O     0.00414    0.03755    0.63427
 61 Ti   -0.00960   -0.07987   -1.05036
 62 Ti   -0.00583    0.05875   -1.14144
 63 O    -0.00437   -0.02372    0.21537
 64 O     0.01070   -0.00667    0.20309
 65 O     0.01083   -0.03710    1.41179
 66 O     0.00093   -0.17761    1.27062
 67 Ti    0.00814    0.68415   -1.27396
 68 Ti    0.02705    1.34207   -1.57342
 69 O    -0.96177   -1.58916    1.03521
 70 O     0.95616   -1.62005    1.05638
 71 O     0.00477   -0.41306    0.24265
 72 N     0.02803    0.02942    0.57786
 73 N     0.03182   -0.14788   -0.23517
 74 O     0.02047    0.39127   -0.23106

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.252413    1.984986   24.795748    ( 0.0000,  0.0000,  0.0000)
  73 N      3.301755    0.948897   25.254290    ( 0.0000,  0.0000,  0.0000)
  74 O      3.195261    3.120812   24.416505    ( 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  22:24:32  -3.84   +inf  -615.361652    3      1      
iter:   2  22:27:09  -4.50  -4.08  -615.373087    3      1      
iter:   3  22:29:44  -4.91  -4.01  -615.366434    2      1      
iter:   4  22:32:20  -4.67  -4.42  -615.365240    2      1      
iter:   5  22:34:56  -5.45  -4.54  -615.366655    2      1      
iter:   6  22:37:34  -5.73  -4.61  -615.366731    2      1      
iter:   7  22:40:11  -4.93  -4.56  -615.366343    2      1      
iter:   8  22:42:46  -5.78  -4.75  -615.366136    2      1      
iter:   9  22:45:15  -5.80  -5.06  -615.366203    2      1      
iter:  10  22:47:52  -6.93  -5.16  -615.365905    2      1      
iter:  11  22:50:27  -6.89  -5.31  -615.366110    2      1      
iter:  12  22:53:02  -6.66  -5.40  -615.366054    2      1      
iter:  13  22:55:36  -7.41  -5.46  -615.366047    2      1      

Converged after 13 iterations.

Dipole moment: (-48.285406, -52.145412, 1.171327) |e|*Ang

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

Kinetic:       +654.045791
Potential:     -810.808053
External:        +0.000000
XC:            -490.113238
Entropy (-ST):   -0.281855
Local:          +31.650380
--------------------------
Free energy:   -615.506975
Extrapolated:  -615.366047

Fermi level: -5.63987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.85672    0.19942
  0   295     -5.83933    0.19561
  0   296     -5.49503    0.04228
  0   297     -5.25291    0.00454

  1   294     -5.90483    0.41511
  1   295     -5.86384    0.40167
  1   296     -5.47451    0.07139
  1   297     -5.24228    0.00819



Forces in eV/Ang:
  0 O    -0.00005    0.00209    2.00726
  1 Ti   -0.00011    0.00536   -3.12268
  2 Ti    0.00011   -0.00188    3.25436
  3 O    -2.38297   -0.00034   -1.01897
  4 O     2.38275   -0.00036   -1.01892
  5 O    -0.00010   -0.00227    0.81165
  6 O    -0.00038    0.00625   -1.86712
  7 Ti    0.00324    0.00359    2.30965
  8 Ti   -0.00196    0.07342   -0.78693
  9 O    -0.74591    0.00325   -0.01883
 10 O     0.74025    0.01002   -0.03001
 11 O    -0.01066    0.03011   -1.03735
 12 O    -0.00205   -0.06457    0.64536
 13 Ti   -0.00067    0.01043   -1.02912
 14 Ti    0.00043   -0.05956   -1.13086
 15 O    -0.03297   -0.02854    0.22829
 16 O     0.03929   -0.01678    0.21595
 17 O     0.00975    0.04143    1.40789
 18 O     0.01121    0.11718    1.27615
 19 Ti    0.00011   -0.07898   -1.12677
 20 Ti   -0.00560   -1.35770   -2.01639
 21 O    -0.29339    0.06041    0.27546
 22 O     0.29153    0.06874    0.25760
 23 O    -0.01038    0.39313    0.38735
 24 O     0.00001    0.00208    2.00869
 25 Ti   -0.00001   -0.01343   -3.11598
 26 Ti    0.00013   -0.00029    3.25085
 27 O    -2.38191    0.00153   -1.01806
 28 O     2.38169    0.00156   -1.01806
 29 O    -0.00066    0.00851    0.83755
 30 O    -0.00038    0.00452   -1.86370
 31 Ti    0.00205    0.00293    2.32465
 32 Ti   -0.00369   -0.02767   -0.82451
 33 O    -0.78890    0.03210    0.01323
 34 O     0.78553    0.02900    0.00642
 35 O    -0.01174    0.04126   -1.01481
 36 O    -0.00082   -0.00983    0.75226
 37 Ti   -0.00288    0.08272   -1.03165
 38 Ti    0.00168    0.01293   -1.22027
 39 O     0.01070   -0.00743    0.20812
 40 O     0.00216   -0.00544    0.20684
 41 O    -0.00211   -0.00842    1.00051
 42 O    -0.00378   -0.03685    1.37588
 43 Ti    0.01615   -0.50950   -1.37649
 44 Ti   -0.00944   -0.19622   -2.85529
 45 O    -0.84288    1.46542    0.93881
 46 O     0.84028    1.46999    0.91017
 47 O     0.00807    0.00398    0.84660
 48 O     0.00006   -0.00198    2.00892
 49 Ti   -0.00017    0.00581   -3.12240
 50 Ti    0.00014    0.00285    3.25376
 51 O    -2.38144   -0.00100   -1.01785
 52 O     2.38119   -0.00097   -1.01774
 53 O    -0.00123    0.01265    0.83527
 54 O    -0.00043   -0.00299   -1.86650
 55 Ti    0.00543   -0.00055    2.32389
 56 Ti   -0.00420   -0.04543   -0.81492
 57 O    -0.79630    0.02311    0.02491
 58 O     0.78981    0.02030    0.01045
 59 O    -0.00869    0.04850   -1.04079
 60 O     0.00414    0.03756    0.63431
 61 Ti   -0.00962   -0.07982   -1.05061
 62 Ti   -0.00582    0.05879   -1.14180
 63 O    -0.00437   -0.02371    0.21535
 64 O     0.01069   -0.00667    0.20308
 65 O     0.01082   -0.03704    1.41196
 66 O     0.00093   -0.17753    1.27049
 67 Ti    0.00811    0.68305   -1.27413
 68 Ti    0.02700    1.34196   -1.57423
 69 O    -0.96169   -1.58917    1.03488
 70 O     0.95614   -1.62001    1.05594
 71 O     0.00470   -0.41287    0.24235
 72 N     0.01727    0.19606    0.53093
 73 N     0.03407   -0.23902   -0.20371
 74 O     0.01936    0.33332   -0.22045

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.255301    1.983772   24.797350    ( 0.0000,  0.0000,  0.0000)
  73 N      3.303567    0.949887   25.247717    ( 0.0000,  0.0000,  0.0000)
  74 O      3.201704    3.131938   24.434377    ( 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  23:30:00  -2.66   +inf  -615.364178    3      1      
iter:   2  23:35:16  -3.34  -3.59  -615.381134    3      1      
iter:   3  23:37:50  -3.72  -3.55  -615.361187    2      1      
iter:   4  23:40:26  -3.29  -3.65  -615.367022    3      1      
iter:   5  23:43:01  -3.95  -3.89  -615.365598    3      1      
iter:   6  23:45:38  -4.35  -4.03  -615.365636    2      1      
iter:   7  23:48:14  -3.90  -3.98  -615.364358    3      1      
iter:   8  23:50:45  -4.65  -4.22  -615.365217    2      1      
iter:   9  23:53:22  -5.12  -4.36  -615.364173    2      1      
iter:  10  23:55:58  -5.34  -4.42  -615.365003    2      1      
iter:  11  23:58:34  -5.47  -4.55  -615.364508    2      1      
iter:  12  00:01:11  -5.74  -4.69  -615.364449    2      1      
iter:  13  00:03:47  -6.29  -4.75  -615.364537    2      1      
iter:  14  00:06:20  -6.89  -5.05  -615.364778    2      1      
iter:  15  00:08:56  -7.22  -5.08  -615.364347    2      1      
iter:  16  00:11:31  -7.27  -5.03  -615.364763    2      1      
iter:  17  00:14:09  -7.15  -5.07  -615.364672    2      1      
iter:  18  00:16:44  -7.36  -5.22  -615.364628    2      1      
iter:  19  00:19:17  -7.44  -5.40  -615.364612    2      1      

Converged after 19 iterations.

Dipole moment: (-48.284873, -52.153151, 1.176311) |e|*Ang

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

Kinetic:       +654.172396
Potential:     -810.931672
External:        +0.000000
XC:            -490.115291
Entropy (-ST):   -0.281611
Local:          +31.650760
--------------------------
Free energy:   -615.505417
Extrapolated:  -615.364612

Fermi level: -5.63532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.85231    0.19945
  0   295     -5.83505    0.19567
  0   296     -5.49039    0.04225
  0   297     -5.24837    0.00454

  1   294     -5.90034    0.41512
  1   295     -5.85949    0.40175
  1   296     -5.46987    0.07134
  1   297     -5.23775    0.00819



Forces in eV/Ang:
  0 O    -0.00005    0.00209    2.00700
  1 Ti   -0.00011    0.00536   -3.12326
  2 Ti    0.00011   -0.00189    3.25386
  3 O    -2.38309   -0.00035   -1.01914
  4 O     2.38287   -0.00036   -1.01909
  5 O    -0.00010   -0.00227    0.81164
  6 O    -0.00038    0.00625   -1.86688
  7 Ti    0.00323    0.00354    2.30956
  8 Ti   -0.00196    0.07330   -0.78757
  9 O    -0.74599    0.00323   -0.01882
 10 O     0.74033    0.01000   -0.03000
 11 O    -0.01066    0.03009   -1.03706
 12 O    -0.00205   -0.06468    0.64586
 13 Ti   -0.00067    0.01025   -1.02901
 14 Ti    0.00041   -0.06018   -1.13112
 15 O    -0.03294   -0.02859    0.22865
 16 O     0.03924   -0.01682    0.21632
 17 O     0.00971    0.04114    1.40875
 18 O     0.01129    0.11647    1.27678
 19 Ti    0.00010   -0.08078   -1.12669
 20 Ti   -0.00501   -1.35902   -2.01779
 21 O    -0.29352    0.06045    0.27737
 22 O     0.29164    0.06857    0.25926
 23 O    -0.01095    0.39086    0.38962
 24 O     0.00001    0.00208    2.00844
 25 Ti   -0.00001   -0.01344   -3.11659
 26 Ti    0.00013   -0.00028    3.25035
 27 O    -2.38204    0.00153   -1.01823
 28 O     2.38181    0.00156   -1.01823
 29 O    -0.00066    0.00851    0.83755
 30 O    -0.00038    0.00452   -1.86346
 31 Ti    0.00205    0.00293    2.32443
 32 Ti   -0.00369   -0.02759   -0.82519
 33 O    -0.78896    0.03210    0.01318
 34 O     0.78559    0.02900    0.00637
 35 O    -0.01174    0.04128   -1.01454
 36 O    -0.00081   -0.00984    0.75277
 37 Ti   -0.00285    0.08292   -1.03189
 38 Ti    0.00166    0.01353   -1.22041
 39 O     0.01077   -0.00747    0.20830
 40 O     0.00209   -0.00548    0.20700
 41 O    -0.00215   -0.00840    1.00144
 42 O    -0.00372   -0.03666    1.37608
 43 Ti    0.01512   -0.50730   -1.37492
 44 Ti   -0.00881   -0.19524   -2.84435
 45 O    -0.84396    1.46402    0.94033
 46 O     0.84214    1.46902    0.91446
 47 O     0.00795    0.00472    0.84466
 48 O     0.00006   -0.00198    2.00866
 49 Ti   -0.00017    0.00581   -3.12298
 50 Ti    0.00014    0.00286    3.25326
 51 O    -2.38156   -0.00100   -1.01801
 52 O     2.38132   -0.00097   -1.01790
 53 O    -0.00123    0.01266    0.83525
 54 O    -0.00043   -0.00299   -1.86626
 55 Ti    0.00543   -0.00049    2.32379
 56 Ti   -0.00420   -0.04541   -0.81549
 57 O    -0.79636    0.02312    0.02491
 58 O     0.78987    0.02031    0.01044
 59 O    -0.00870    0.04851   -1.04049
 60 O     0.00414    0.03766    0.63485
 61 Ti   -0.00961   -0.07984   -1.05022
 62 Ti   -0.00582    0.05882   -1.14126
 63 O    -0.00435   -0.02361    0.21570
 64 O     0.01068   -0.00658    0.20342
 65 O     0.01083   -0.03696    1.41260
 66 O     0.00094   -0.17713    1.27141
 67 Ti    0.00800    0.68257   -1.27270
 68 Ti    0.02691    1.34016   -1.57364
 69 O    -0.96218   -1.58845    1.03517
 70 O     0.95664   -1.61918    1.05603
 71 O     0.00462   -0.41132    0.24498
 72 N    -0.01885    1.17160    0.23141
 73 N     0.05062   -0.78594   -0.00695
 74 O     0.04723   -0.08621   -0.12121

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.258209    1.984336   24.798153    ( 0.0000,  0.0000,  0.0000)
  73 N      3.305418    0.950101   25.241415    ( 0.0000,  0.0000,  0.0000)
  74 O      3.208363    3.142121   24.453017    ( 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  01:00:12  -2.77   +inf  -615.347965    3      1      
iter:   2  01:02:41  -3.49  -3.51  -615.389666    3      1      
iter:   3  01:05:13  -3.91  -3.46  -615.362842    3      1      
iter:   4  01:07:51  -3.72  -3.89  -615.355107    3      1      
iter:   5  01:10:27  -4.49  -3.89  -615.369276    2      1      
iter:   6  01:13:04  -4.79  -3.87  -615.367259    2      1      
iter:   7  01:15:40  -4.53  -3.93  -615.365967    3      1      
iter:   8  01:18:17  -5.13  -4.16  -615.361241    2      1      
iter:   9  01:20:54  -5.45  -4.66  -615.361256    2      1      
iter:  10  01:23:30  -5.94  -4.76  -615.361003    2      1      
iter:  11  01:26:07  -6.06  -4.82  -615.361026    2      1      
iter:  12  01:28:44  -6.52  -4.89  -615.361320    2      1      
iter:  13  01:31:19  -6.70  -5.10  -615.361232    2      1      
iter:  14  01:33:55  -7.24  -5.22  -615.361307    2      1      
iter:  15  01:36:30  -7.43  -5.25  -615.361048    2      1      

Converged after 15 iterations.

Dipole moment: (-48.284497, -52.157455, 1.177675) |e|*Ang

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

Kinetic:       +654.191618
Potential:     -810.961674
External:        +0.000000
XC:            -490.098035
Entropy (-ST):   -0.281850
Local:          +31.647968
--------------------------
Free energy:   -615.501973
Extrapolated:  -615.361048

Fermi level: -5.63416

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.85106    0.19943
  0   295     -5.83391    0.19567
  0   296     -5.48939    0.04230
  0   297     -5.24739    0.00455

  1   294     -5.89901    0.41508
  1   295     -5.85828    0.40173
  1   296     -5.46887    0.07143
  1   297     -5.23680    0.00820



Forces in eV/Ang:
  0 O    -0.00005    0.00209    2.00700
  1 Ti   -0.00011    0.00537   -3.12291
  2 Ti    0.00011   -0.00188    3.25402
  3 O    -2.38294   -0.00034   -1.01921
  4 O     2.38271   -0.00035   -1.01915
  5 O    -0.00010   -0.00225    0.81168
  6 O    -0.00038    0.00628   -1.86678
  7 Ti    0.00323    0.00359    2.30918
  8 Ti   -0.00196    0.07339   -0.78798
  9 O    -0.74604    0.00328   -0.01885
 10 O     0.74038    0.01005   -0.03003
 11 O    -0.01066    0.03016   -1.03696
 12 O    -0.00205   -0.06456    0.64617
 13 Ti   -0.00068    0.01000   -1.02995
 14 Ti    0.00041   -0.06004   -1.13203
 15 O    -0.03298   -0.02838    0.22853
 16 O     0.03928   -0.01661    0.21620
 17 O     0.00965    0.04166    1.40966
 18 O     0.01134    0.11720    1.27682
 19 Ti    0.00019   -0.08073   -1.12819
 20 Ti   -0.00449   -1.36105   -2.01980
 21 O    -0.29343    0.06110    0.27651
 22 O     0.29159    0.06917    0.25825
 23 O    -0.01095    0.39140    0.38838
 24 O     0.00000    0.00208    2.00843
 25 Ti   -0.00001   -0.01344   -3.11620
 26 Ti    0.00013   -0.00030    3.25051
 27 O    -2.38188    0.00153   -1.01828
 28 O     2.38166    0.00156   -1.01829
 29 O    -0.00066    0.00849    0.83758
 30 O    -0.00038    0.00450   -1.86335
 31 Ti    0.00205    0.00294    2.32412
 32 Ti   -0.00369   -0.02766   -0.82561
 33 O    -0.78901    0.03210    0.01319
 34 O     0.78564    0.02900    0.00638
 35 O    -0.01174    0.04121   -1.01441
 36 O    -0.00081   -0.01000    0.75312
 37 Ti   -0.00283    0.08301   -1.03301
 38 Ti    0.00165    0.01344   -1.22122
 39 O     0.01085   -0.00746    0.20834
 40 O     0.00201   -0.00546    0.20702
 41 O    -0.00219   -0.00886    1.00131
 42 O    -0.00367   -0.03742    1.37616
 43 Ti    0.01432   -0.50575   -1.37422
 44 Ti   -0.00834   -0.19248   -2.83862
 45 O    -0.84616    1.46350    0.94381
 46 O     0.84505    1.46892    0.92154
 47 O     0.00816    0.00412    0.84233
 48 O     0.00006   -0.00197    2.00867
 49 Ti   -0.00017    0.00581   -3.12262
 50 Ti    0.00014    0.00285    3.25341
 51 O    -2.38140   -0.00101   -1.01808
 52 O     2.38116   -0.00098   -1.01797
 53 O    -0.00123    0.01265    0.83526
 54 O    -0.00043   -0.00300   -1.86616
 55 Ti    0.00543   -0.00055    2.32342
 56 Ti   -0.00420   -0.04542   -0.81595
 57 O    -0.79642    0.02308    0.02489
 58 O     0.78993    0.02026    0.01042
 59 O    -0.00870    0.04850   -1.04048
 60 O     0.00413    0.03767    0.63510
 61 Ti   -0.00962   -0.07961   -1.05114
 62 Ti   -0.00581    0.05878   -1.14211
 63 O    -0.00435   -0.02384    0.21556
 64 O     0.01068   -0.00681    0.20328
 65 O     0.01083   -0.03692    1.41236
 66 O     0.00093   -0.17704    1.27102
 67 Ti    0.00798    0.68092   -1.27257
 68 Ti    0.02681    1.33930   -1.57501
 69 O    -0.96211   -1.58848    1.03458
 70 O     0.95664   -1.61915    1.05527
 71 O     0.00457   -0.41094    0.24408
 72 N    -0.01940    1.66433    0.14626
 73 N     0.05017   -1.06267    0.05544
 74 O     0.00803   -0.32488   -0.13438

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.261301    1.984451   24.799258    ( 0.0000,  0.0000,  0.0000)
  73 N      3.307177    0.950666   25.234862    ( 0.0000,  0.0000,  0.0000)
  74 O      3.214611    3.151991   24.471374    ( 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  02:07:23  -2.77   +inf  -615.351979    3      1      
iter:   2  02:09:58  -3.52  -3.68  -615.363666    3      1      
iter:   3  02:12:33  -3.82  -3.68  -615.341932    3      1      
iter:   4  02:15:04  -3.71  -3.61  -615.354938    3      1      
iter:   5  02:17:41  -4.50  -4.06  -615.352181    3      1      
iter:   6  02:20:16  -4.77  -4.10  -615.352441    2      1      
iter:   7  02:22:53  -4.57  -4.15  -615.353648    3      1      
iter:   8  02:25:30  -5.26  -4.47  -615.353793    2      1      
iter:   9  02:28:06  -5.54  -4.49  -615.353030    2      1      
iter:  10  02:30:43  -6.07  -4.60  -615.353557    2      1      
iter:  11  02:33:19  -6.01  -4.61  -615.352805    2      1      
iter:  12  02:35:55  -6.05  -4.77  -615.353036    2      1      
iter:  13  02:38:32  -6.79  -4.86  -615.353086    2      1      
iter:  14  02:41:09  -7.15  -5.09  -615.353075    2      1      
iter:  15  02:43:46  -7.17  -5.19  -615.352827    2      1      
iter:  16  02:46:21  -7.54  -5.23  -615.353285    2      1      

Converged after 16 iterations.

Dipole moment: (-48.283890, -52.161938, 1.179109) |e|*Ang

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

Kinetic:       +654.274771
Potential:     -811.040891
External:        +0.000000
XC:            -490.094979
Entropy (-ST):   -0.280856
Local:          +31.648242
--------------------------
Free energy:   -615.493713
Extrapolated:  -615.353285

Fermi level: -5.63228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.84969    0.19953
  0   295     -5.83241    0.19576
  0   296     -5.48700    0.04212
  0   297     -5.24498    0.00453

  1   294     -5.89774    0.41524
  1   295     -5.85685    0.40190
  1   296     -5.46649    0.07113
  1   297     -5.23441    0.00816



Forces in eV/Ang:
  0 O    -0.00005    0.00211    2.00804
  1 Ti   -0.00011    0.00536   -3.12288
  2 Ti    0.00011   -0.00189    3.25414
  3 O    -2.38325   -0.00034   -1.01887
  4 O     2.38302   -0.00036   -1.01881
  5 O    -0.00010   -0.00226    0.81205
  6 O    -0.00038    0.00627   -1.86678
  7 Ti    0.00323    0.00354    2.30974
  8 Ti   -0.00195    0.07331   -0.78789
  9 O    -0.74614    0.00325   -0.01859
 10 O     0.74048    0.01002   -0.02977
 11 O    -0.01066    0.03012   -1.03672
 12 O    -0.00205   -0.06464    0.64661
 13 Ti   -0.00069    0.00970   -1.02969
 14 Ti    0.00040   -0.06030   -1.13194
 15 O    -0.03290   -0.02842    0.22881
 16 O     0.03921   -0.01665    0.21649
 17 O     0.00961    0.04168    1.41019
 18 O     0.01138    0.11684    1.27715
 19 Ti    0.00037   -0.08157   -1.12801
 20 Ti   -0.00412   -1.36295   -2.01908
 21 O    -0.29353    0.06109    0.27734
 22 O     0.29173    0.06906    0.25895
 23 O    -0.01096    0.39033    0.38919
 24 O     0.00000    0.00207    2.00949
 25 Ti   -0.00001   -0.01344   -3.11620
 26 Ti    0.00013   -0.00029    3.25063
 27 O    -2.38219    0.00153   -1.01795
 28 O     2.38197    0.00156   -1.01795
 29 O    -0.00066    0.00851    0.83798
 30 O    -0.00038    0.00451   -1.86335
 31 Ti    0.00205    0.00293    2.32461
 32 Ti   -0.00369   -0.02762   -0.82553
 33 O    -0.78911    0.03211    0.01341
 34 O     0.78573    0.02901    0.00660
 35 O    -0.01174    0.04126   -1.01420
 36 O    -0.00081   -0.00995    0.75359
 37 Ti   -0.00281    0.08318   -1.03302
 38 Ti    0.00164    0.01368   -1.22109
 39 O     0.01093   -0.00751    0.20861
 40 O     0.00195   -0.00551    0.20727
 41 O    -0.00223   -0.00889    1.00317
 42 O    -0.00363   -0.03744    1.37624
 43 Ti    0.01379   -0.50422   -1.37213
 44 Ti   -0.00817   -0.19111   -2.82772
 45 O    -0.84874    1.46289    0.94751
 46 O     0.84835    1.46885    0.92853
 47 O     0.00844    0.00419    0.84043
 48 O     0.00006   -0.00199    2.00969
 49 Ti   -0.00017    0.00581   -3.12261
 50 Ti    0.00014    0.00285    3.25354
 51 O    -2.38171   -0.00101   -1.01774
 52 O     2.38147   -0.00097   -1.01763
 53 O    -0.00123    0.01265    0.83564
 54 O    -0.00043   -0.00300   -1.86615
 55 Ti    0.00543   -0.00049    2.32397
 56 Ti   -0.00419   -0.04541   -0.81581
 57 O    -0.79651    0.02310    0.02515
 58 O     0.79002    0.02028    0.01068
 59 O    -0.00870    0.04850   -1.04021
 60 O     0.00413    0.03773    0.63554
 61 Ti   -0.00962   -0.07945   -1.05073
 62 Ti   -0.00581    0.05880   -1.14162
 63 O    -0.00430   -0.02376    0.21584
 64 O     0.01063   -0.00674    0.20355
 65 O     0.01082   -0.03686    1.41270
 66 O     0.00093   -0.17680    1.27129
 67 Ti    0.00801    0.68020   -1.27157
 68 Ti    0.02670    1.33843   -1.57464
 69 O    -0.96254   -1.58813    1.03459
 70 O     0.95712   -1.61877    1.05517
 71 O     0.00452   -0.40994    0.24477
 72 N    -0.04059    2.32112   -0.02322
 73 N     0.03561   -1.47867    0.19636
 74 O     0.00317   -0.54789   -0.14798

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.264401    1.985012   24.799944    ( 0.0000,  0.0000,  0.0000)
  73 N      3.308847    0.950852   25.228534    ( 0.0000,  0.0000,  0.0000)
  74 O      3.220917    3.161853   24.489968    ( 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  03:33:35  -2.77   +inf  -615.315890    3      1      
iter:   2  03:36:11  -3.43  -3.26  -615.411821    3      1      
iter:   3  03:38:49  -3.89  -3.21  -615.354212    3      1      
iter:   4  03:41:25  -3.70  -3.70  -615.316685    3      1      
iter:   5  03:44:01  -4.26  -3.40  -615.363915    3      1      
iter:   6  03:46:37  -4.63  -3.64  -615.363000    2      1      
iter:   7  03:49:15  -4.52  -3.66  -615.375938    3      1      
iter:   8  03:51:47  -4.85  -3.53  -615.351827    3      1      
iter:   9  03:54:24  -4.91  -4.04  -615.341346    3      1      
iter:  10  03:57:00  -5.69  -4.33  -615.345907    2      1      
iter:  11  03:59:35  -5.67  -4.56  -615.342706    2      1      
iter:  12  04:02:12  -6.09  -4.54  -615.344668    2      1      
iter:  13  04:04:48  -6.40  -4.85  -615.344352    2      1      
iter:  14  04:07:23  -6.86  -4.99  -615.344419    2      1      
iter:  15  04:09:58  -7.03  -5.04  -615.344486    2      1      
iter:  16  04:12:31  -7.39  -5.12  -615.344515    2      1      
iter:  17  04:15:06  -7.40  -5.23  -615.344290    2      1      

Converged after 17 iterations.

Dipole moment: (-48.283556, -52.166298, 1.180070) |e|*Ang

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

Kinetic:       +654.269766
Potential:     -811.049392
External:        +0.000000
XC:            -490.069450
Entropy (-ST):   -0.281697
Local:          +31.645634
--------------------------
Free energy:   -615.485139
Extrapolated:  -615.344290

Fermi level: -5.63183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.84884    0.19945
  0   295     -5.83169    0.19570
  0   296     -5.48702    0.04229
  0   297     -5.24509    0.00455

  1   294     -5.89682    0.41511
  1   295     -5.85605    0.40177
  1   296     -5.46653    0.07142
  1   297     -5.23455    0.00821



Forces in eV/Ang:
  0 O    -0.00005    0.00209    2.00744
  1 Ti   -0.00011    0.00537   -3.12227
  2 Ti    0.00011   -0.00187    3.25428
  3 O    -2.38307   -0.00034   -1.01908
  4 O     2.38285   -0.00036   -1.01902
  5 O    -0.00010   -0.00226    0.81210
  6 O    -0.00037    0.00628   -1.86665
  7 Ti    0.00323    0.00361    2.30959
  8 Ti   -0.00195    0.07342   -0.78810
  9 O    -0.74605    0.00326   -0.01861
 10 O     0.74038    0.01003   -0.02979
 11 O    -0.01066    0.03017   -1.03641
 12 O    -0.00205   -0.06449    0.64708
 13 Ti   -0.00068    0.00958   -1.03072
 14 Ti    0.00038   -0.06020   -1.13311
 15 O    -0.03304   -0.02828    0.22869
 16 O     0.03934   -0.01650    0.21637
 17 O     0.00958    0.04203    1.41088
 18 O     0.01147    0.11737    1.27759
 19 Ti    0.00072   -0.08141   -1.12841
 20 Ti   -0.00380   -1.36493   -2.01994
 21 O    -0.29371    0.06187    0.27703
 22 O     0.29177    0.06994    0.25883
 23 O    -0.01042    0.39112    0.38887
 24 O     0.00000    0.00208    2.00887
 25 Ti   -0.00001   -0.01344   -3.11554
 26 Ti    0.00013   -0.00030    3.25078
 27 O    -2.38201    0.00153   -1.01816
 28 O     2.38179    0.00156   -1.01816
 29 O    -0.00066    0.00849    0.83803
 30 O    -0.00038    0.00451   -1.86323
 31 Ti    0.00205    0.00292    2.32457
 32 Ti   -0.00369   -0.02769   -0.82578
 33 O    -0.78904    0.03211    0.01346
 34 O     0.78567    0.02901    0.00665
 35 O    -0.01174    0.04124   -1.01386
 36 O    -0.00081   -0.01007    0.75408
 37 Ti   -0.00277    0.08323   -1.03433
 38 Ti    0.00163    0.01364   -1.22213
 39 O     0.01093   -0.00750    0.20851
 40 O     0.00194   -0.00551    0.20717
 41 O    -0.00225   -0.00917    1.00250
 42 O    -0.00355   -0.03797    1.37671
 43 Ti    0.01336   -0.50301   -1.37032
 44 Ti   -0.00756   -0.18704   -2.82453
 45 O    -0.85147    1.46227    0.95238
 46 O     0.85143    1.46861    0.93699
 47 O     0.00901    0.00309    0.83859
 48 O     0.00006   -0.00197    2.00910
 49 Ti   -0.00017    0.00580   -3.12198
 50 Ti    0.00014    0.00286    3.25367
 51 O    -2.38153   -0.00101   -1.01795
 52 O     2.38129   -0.00097   -1.01784
 53 O    -0.00123    0.01265    0.83570
 54 O    -0.00043   -0.00300   -1.86603
 55 Ti    0.00543   -0.00056    2.32384
 56 Ti   -0.00419   -0.04543   -0.81610
 57 O    -0.79644    0.02308    0.02515
 58 O     0.78995    0.02027    0.01068
 59 O    -0.00870    0.04850   -1.04001
 60 O     0.00413    0.03765    0.63591
 61 Ti   -0.00962   -0.07927   -1.05175
 62 Ti   -0.00581    0.05876   -1.14260
 63 O    -0.00436   -0.02391    0.21568
 64 O     0.01069   -0.00689    0.20340
 65 O     0.01084   -0.03684    1.41270
 66 O     0.00092   -0.17681    1.27118
 67 Ti    0.00814    0.67880   -1.27108
 68 Ti    0.02663    1.33780   -1.57533
 69 O    -0.96223   -1.58811    1.03404
 70 O     0.95678   -1.61881    1.05469
 71 O     0.00463   -0.40952    0.24432
 72 N    -0.03102    2.79204   -0.07960
 73 N     0.02800   -1.77313    0.28542
 74 O    -0.00106   -0.75739   -0.09820

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.267916    1.985375   24.801493    ( 0.0000,  0.0000,  0.0000)
  73 N      3.310600    0.951081   25.221925    ( 0.0000,  0.0000,  0.0000)
  74 O      3.227479    3.171685   24.509966    ( 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  05:10:56  -2.73   +inf  -615.323000    3      1      
iter:   2  05:13:31  -3.49  -3.54  -615.352503    3      1      
iter:   3  05:16:08  -3.88  -3.52  -615.327055    3      1      
iter:   4  05:18:44  -3.74  -3.75  -615.330443    3      1      
iter:   5  05:21:20  -4.55  -4.09  -615.333432    2      1      
iter:   6  05:23:54  -4.67  -4.08  -615.332321    2      1      
iter:   7  05:26:25  -4.67  -4.16  -615.331880    2      1      
iter:   8  05:28:58  -5.31  -4.49  -615.331266    2      1      
iter:   9  05:31:33  -5.70  -4.67  -615.331226    2      1      
iter:  10  05:34:09  -5.96  -4.74  -615.330368    2      1      
iter:  11  05:36:45  -6.36  -4.77  -615.331623    2      1      
iter:  12  05:39:20  -6.58  -4.80  -615.331231    2      1      
iter:  13  05:41:55  -6.90  -5.08  -615.331233    2      1      
iter:  14  05:44:31  -7.04  -5.16  -615.331148    2      1      
iter:  15  05:47:05  -7.66  -5.18  -615.331076    2      1      

Converged after 15 iterations.

Dipole moment: (-48.283151, -52.171597, 1.180750) |e|*Ang

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

Kinetic:       +654.343846
Potential:     -811.122791
External:        +0.000000
XC:            -490.057201
Entropy (-ST):   -0.281187
Local:          +31.645664
--------------------------
Free energy:   -615.471669
Extrapolated:  -615.331076

Fermi level: -5.63098

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.84827    0.19951
  0   295     -5.83119    0.19578
  0   296     -5.48592    0.04220
  0   297     -5.24390    0.00454

  1   294     -5.89618    0.41517
  1   295     -5.85551    0.40189
  1   296     -5.46545    0.07129
  1   297     -5.23339    0.00819



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00752
  1 Ti   -0.00011    0.00538   -3.12320
  2 Ti    0.00011   -0.00187    3.25407
  3 O    -2.38316   -0.00033   -1.01907
  4 O     2.38293   -0.00035   -1.01901
  5 O    -0.00010   -0.00224    0.81201
  6 O    -0.00038    0.00629   -1.86667
  7 Ti    0.00323    0.00358    2.30906
  8 Ti   -0.00195    0.07338   -0.78877
  9 O    -0.74615    0.00328   -0.01874
 10 O     0.74049    0.01004   -0.02992
 11 O    -0.01066    0.03020   -1.03659
 12 O    -0.00206   -0.06453    0.64703
 13 Ti   -0.00070    0.00919   -1.03110
 14 Ti    0.00038   -0.06025   -1.13331
 15 O    -0.03290   -0.02819    0.22869
 16 O     0.03920   -0.01640    0.21637
 17 O     0.00954    0.04247    1.41197
 18 O     0.01150    0.11781    1.27744
 19 Ti    0.00049   -0.08179   -1.12919
 20 Ti   -0.00313   -1.36778   -2.02293
 21 O    -0.29376    0.06228    0.27678
 22 O     0.29200    0.07007    0.25808
 23 O    -0.01131    0.39053    0.38846
 24 O     0.00001    0.00207    2.00896
 25 Ti   -0.00001   -0.01344   -3.11651
 26 Ti    0.00013   -0.00030    3.25055
 27 O    -2.38210    0.00153   -1.01814
 28 O     2.38187    0.00156   -1.01815
 29 O    -0.00066    0.00849    0.83794
 30 O    -0.00038    0.00449   -1.86324
 31 Ti    0.00205    0.00293    2.32399
 32 Ti   -0.00368   -0.02769   -0.82646
 33 O    -0.78911    0.03211    0.01331
 34 O     0.78574    0.02901    0.00650
 35 O    -0.01174    0.04119   -1.01404
 36 O    -0.00080   -0.01017    0.75408
 37 Ti   -0.00277    0.08347   -1.03479
 38 Ti    0.00163    0.01367   -1.22235
 39 O     0.01109   -0.00752    0.20866
 40 O     0.00180   -0.00552    0.20730
 41 O    -0.00230   -0.00962    1.00345
 42 O    -0.00353   -0.03864    1.37654
 43 Ti    0.01210   -0.50120   -1.37039
 44 Ti   -0.00642   -0.18087   -2.81876
 45 O    -0.85251    1.46194    0.95385
 46 O     0.85323    1.46887    0.94048
 47 O     0.00872    0.00330    0.83626
 48 O     0.00006   -0.00198    2.00919
 49 Ti   -0.00017    0.00580   -3.12293
 50 Ti    0.00014    0.00285    3.25345
 51 O    -2.38162   -0.00102   -1.01794
 52 O     2.38138   -0.00098   -1.01783
 53 O    -0.00123    0.01265    0.83558
 54 O    -0.00043   -0.00300   -1.86605
 55 Ti    0.00543   -0.00053    2.32329
 56 Ti   -0.00419   -0.04541   -0.81674
 57 O    -0.79653    0.02307    0.02501
 58 O     0.79004    0.02025    0.01054
 59 O    -0.00870    0.04850   -1.04020
 60 O     0.00413    0.03779    0.63582
 61 Ti   -0.00963   -0.07908   -1.05193
 62 Ti   -0.00580    0.05877   -1.14270
 63 O    -0.00424   -0.02399    0.21570
 64 O     0.01058   -0.00698    0.20341
 65 O     0.01083   -0.03683    1.41248
 66 O     0.00091   -0.17659    1.27079
 67 Ti    0.00792    0.67731   -1.27015
 68 Ti    0.02651    1.33680   -1.57555
 69 O    -0.96276   -1.58826    1.03387
 70 O     0.95741   -1.61875    1.05418
 71 O     0.00440   -0.40886    0.24450
 72 N    -0.04425    3.39472   -0.20078
 73 N     0.02914   -2.16058    0.43029
 74 O    -0.00409   -1.04100   -0.12824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.271435    1.985646   24.803071    ( 0.0000,  0.0000,  0.0000)
  73 N      3.312332    0.951384   25.215251    ( 0.0000,  0.0000,  0.0000)
  74 O      3.234035    3.181700   24.529960    ( 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  06:26:52  -2.73   +inf  -615.294052    3      1      
iter:   2  06:29:27  -3.45  -3.34  -615.360254    3      1      
iter:   3  06:32:02  -3.87  -3.30  -615.316692    3      1      
iter:   4  06:34:38  -3.68  -3.79  -615.301364    2      1      
iter:   5  06:37:13  -4.39  -3.70  -615.334776    3      1      
iter:   6  06:39:49  -4.71  -3.60  -615.328397    2      1      
iter:   7  06:42:23  -4.71  -3.71  -615.326002    2      1      
iter:   8  06:44:59  -5.10  -3.85  -615.313482    3      1      
iter:   9  06:47:35  -5.50  -4.60  -615.313101    2      1      
iter:  10  06:50:10  -5.83  -4.67  -615.313217    2      1      
iter:  11  06:52:46  -5.94  -4.76  -615.312897    2      1      
iter:  12  06:55:11  -6.58  -4.81  -615.313351    2      1      
iter:  13  06:57:47  -6.90  -4.97  -615.313213    2      1      
iter:  14  07:00:22  -7.18  -5.07  -615.313333    2      1      
iter:  15  07:02:58  -7.19  -5.12  -615.313064    2      1      
iter:  16  07:05:32  -7.29  -5.20  -615.313214    2      1      
iter:  17  07:08:07  -7.78  -5.39  -615.313258    2      1      

Converged after 17 iterations.

Dipole moment: (-48.282647, -52.176888, 1.181496) |e|*Ang

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

Kinetic:       +654.395644
Potential:     -811.177913
External:        +0.000000
XC:            -490.036762
Entropy (-ST):   -0.281166
Local:          +31.646356
--------------------------
Free energy:   -615.453841
Extrapolated:  -615.313258

Fermi level: -5.63026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.84759    0.19952
  0   295     -5.83055    0.19580
  0   296     -5.48522    0.04221
  0   297     -5.24317    0.00454

  1   294     -5.89547    0.41517
  1   295     -5.85485    0.40191
  1   296     -5.46477    0.07131
  1   297     -5.23270    0.00819



Forces in eV/Ang:
  0 O    -0.00005    0.00209    2.00772
  1 Ti   -0.00011    0.00537   -3.12267
  2 Ti    0.00011   -0.00187    3.25416
  3 O    -2.38326   -0.00035   -1.01891
  4 O     2.38303   -0.00036   -1.01885
  5 O    -0.00010   -0.00226    0.81265
  6 O    -0.00038    0.00627   -1.86640
  7 Ti    0.00323    0.00360    2.30941
  8 Ti   -0.00195    0.07340   -0.78871
  9 O    -0.74618    0.00325   -0.01851
 10 O     0.74051    0.01002   -0.02969
 11 O    -0.01066    0.03017   -1.03605
 12 O    -0.00206   -0.06454    0.64779
 13 Ti   -0.00070    0.00899   -1.03135
 14 Ti    0.00036   -0.06030   -1.13355
 15 O    -0.03293   -0.02818    0.22891
 16 O     0.03923   -0.01639    0.21660
 17 O     0.00950    0.04258    1.41267
 18 O     0.01158    0.11767    1.27790
 19 Ti    0.00079   -0.08191   -1.12938
 20 Ti   -0.00283   -1.36945   -2.02296
 21 O    -0.29393    0.06248    0.27701
 22 O     0.29208    0.07026    0.25835
 23 O    -0.01107    0.38995    0.38836
 24 O     0.00000    0.00208    2.00916
 25 Ti   -0.00001   -0.01345   -3.11595
 26 Ti    0.00013   -0.00030    3.25065
 27 O    -2.38221    0.00153   -1.01799
 28 O     2.38198    0.00156   -1.01799
 29 O    -0.00066    0.00850    0.83860
 30 O    -0.00038    0.00452   -1.86298
 31 Ti    0.00205    0.00291    2.32438
 32 Ti   -0.00368   -0.02770   -0.82644
 33 O    -0.78917    0.03211    0.01356
 34 O     0.78579    0.02902    0.00675
 35 O    -0.01174    0.04124   -1.01351
 36 O    -0.00080   -0.01017    0.75489
 37 Ti   -0.00274    0.08365   -1.03515
 38 Ti    0.00161    0.01377   -1.22246
 39 O     0.01113   -0.00753    0.20893
 40 O     0.00176   -0.00553    0.20755
 41 O    -0.00234   -0.00971    1.00411
 42 O    -0.00347   -0.03871    1.37686
 43 Ti    0.01164   -0.49962   -1.36839
 44 Ti   -0.00577   -0.17707   -2.81238
 45 O    -0.85520    1.46133    0.95788
 46 O     0.85629    1.46876    0.94753
 47 O     0.00918    0.00307    0.83407
 48 O     0.00006   -0.00198    2.00938
 49 Ti   -0.00017    0.00581   -3.12239
 50 Ti    0.00014    0.00286    3.25355
 51 O    -2.38173   -0.00101   -1.01778
 52 O     2.38148   -0.00097   -1.01767
 53 O    -0.00123    0.01265    0.83627
 54 O    -0.00043   -0.00301   -1.86579
 55 Ti    0.00543   -0.00054    2.32365
 56 Ti   -0.00419   -0.04542   -0.81670
 57 O    -0.79656    0.02309    0.02525
 58 O     0.79007    0.02027    0.01078
 59 O    -0.00870    0.04851   -1.03969
 60 O     0.00412    0.03779    0.63658
 61 Ti   -0.00963   -0.07897   -1.05199
 62 Ti   -0.00580    0.05873   -1.14267
 63 O    -0.00423   -0.02399    0.21594
 64 O     0.01057   -0.00699    0.20365
 65 O     0.01083   -0.03680    1.41292
 66 O     0.00091   -0.17646    1.27100
 67 Ti    0.00801    0.67575   -1.26935
 68 Ti    0.02640    1.33589   -1.57592
 69 O    -0.96288   -1.58797    1.03352
 70 O     0.95750   -1.61845    1.05381
 71 O     0.00445   -0.40805    0.24446
 72 N    -0.06547    4.02796   -0.32578
 73 N     0.03598   -2.54340    0.50620
 74 O    -0.00169   -1.29154   -0.09293

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.274950    1.985957   24.804642    ( 0.0000,  0.0000,  0.0000)
  73 N      3.314072    0.951691   25.208492    ( 0.0000,  0.0000,  0.0000)
  74 O      3.240604    3.191777   24.550055    ( 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  07:40:10  -2.74   +inf  -615.272534    3      1      
iter:   2  07:42:46  -3.44  -3.30  -615.345172    3      1      
iter:   3  07:45:22  -3.87  -3.27  -615.298096    3      1      
iter:   4  07:47:58  -3.66  -3.75  -615.278550    3      1      
iter:   5  07:50:28  -4.34  -3.63  -615.318957    3      1      
iter:   6  07:53:05  -4.69  -3.54  -615.312892    2      1      
iter:   7  07:55:41  -4.70  -3.63  -615.310505    2      1      
iter:   8  07:58:16  -4.99  -3.74  -615.293972    3      1      
iter:   9  08:00:51  -5.40  -4.51  -615.293013    2      1      
iter:  10  08:03:28  -5.76  -4.62  -615.293335    2      1      
iter:  11  08:06:03  -5.85  -4.70  -615.292728    2      1      
iter:  12  08:08:39  -6.47  -4.77  -615.293677    2      1      
iter:  13  08:11:16  -6.76  -4.87  -615.293272    2      1      
iter:  14  08:13:50  -7.02  -5.05  -615.293270    2      1      
iter:  15  08:16:18  -7.16  -5.09  -615.293165    2      1      
iter:  16  08:18:51  -7.21  -5.23  -615.293294    2      1      
iter:  17  08:21:27  -7.65  -5.40  -615.293315    2      1      

Converged after 17 iterations.

Dipole moment: (-48.282195, -52.182463, 1.181996) |e|*Ang

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

Kinetic:       +654.440221
Potential:     -811.228704
External:        +0.000000
XC:            -490.010042
Entropy (-ST):   -0.281061
Local:          +31.645742
--------------------------
Free energy:   -615.433845
Extrapolated:  -615.293315

Fermi level: -5.62974

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.84713    0.19953
  0   295     -5.83011    0.19582
  0   296     -5.48467    0.04220
  0   297     -5.24257    0.00453

  1   294     -5.89501    0.41519
  1   295     -5.85440    0.40193
  1   296     -5.46425    0.07131
  1   297     -5.23214    0.00818



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00785
  1 Ti   -0.00011    0.00536   -3.12257
  2 Ti    0.00011   -0.00188    3.25420
  3 O    -2.38332   -0.00035   -1.01890
  4 O     2.38309   -0.00036   -1.01884
  5 O    -0.00010   -0.00226    0.81264
  6 O    -0.00038    0.00628   -1.86642
  7 Ti    0.00323    0.00357    2.30948
  8 Ti   -0.00195    0.07338   -0.78888
  9 O    -0.74620    0.00325   -0.01846
 10 O     0.74053    0.01002   -0.02964
 11 O    -0.01066    0.03019   -1.03591
 12 O    -0.00206   -0.06450    0.64807
 13 Ti   -0.00071    0.00870   -1.03164
 14 Ti    0.00035   -0.06049   -1.13396
 15 O    -0.03292   -0.02812    0.22899
 16 O     0.03922   -0.01632    0.21669
 17 O     0.00946    0.04275    1.41333
 18 O     0.01163    0.11778    1.27812
 19 Ti    0.00101   -0.08239   -1.12969
 20 Ti   -0.00251   -1.37148   -2.02318
 21 O    -0.29405    0.06289    0.27723
 22 O     0.29219    0.07064    0.25851
 23 O    -0.01098    0.38969    0.38840
 24 O     0.00001    0.00208    2.00930
 25 Ti   -0.00001   -0.01345   -3.11586
 26 Ti    0.00013   -0.00030    3.25068
 27 O    -2.38226    0.00153   -1.01798
 28 O     2.38204    0.00156   -1.01798
 29 O    -0.00066    0.00850    0.83858
 30 O    -0.00038    0.00452   -1.86300
 31 Ti    0.00204    0.00291    2.32442
 32 Ti   -0.00368   -0.02768   -0.82663
 33 O    -0.78918    0.03212    0.01360
 34 O     0.78581    0.02902    0.00679
 35 O    -0.01174    0.04123   -1.01335
 36 O    -0.00080   -0.01024    0.75519
 37 Ti   -0.00271    0.08377   -1.03577
 38 Ti    0.00161    0.01396   -1.22279
 39 O     0.01119   -0.00756    0.20902
 40 O     0.00170   -0.00555    0.20764
 41 O    -0.00237   -0.00993    1.00466
 42 O    -0.00342   -0.03902    1.37696
 43 Ti    0.01109   -0.49807   -1.36639
 44 Ti   -0.00503   -0.17277   -2.80559
 45 O    -0.85756    1.46087    0.96177
 46 O     0.85907    1.46883    0.95420
 47 O     0.00955    0.00265    0.83185
 48 O     0.00006   -0.00198    2.00951
 49 Ti   -0.00017    0.00582   -3.12228
 50 Ti    0.00014    0.00286    3.25358
 51 O    -2.38178   -0.00101   -1.01777
 52 O     2.38154   -0.00097   -1.01766
 53 O    -0.00123    0.01265    0.83623
 54 O    -0.00043   -0.00301   -1.86580
 55 Ti    0.00543   -0.00050    2.32373
 56 Ti   -0.00419   -0.04542   -0.81686
 57 O    -0.79658    0.02308    0.02530
 58 O     0.79009    0.02027    0.01083
 59 O    -0.00870    0.04851   -1.03954
 60 O     0.00412    0.03779    0.63681
 61 Ti   -0.00963   -0.07874   -1.05219
 62 Ti   -0.00579    0.05873   -1.14273
 63 O    -0.00421   -0.02404    0.21600
 64 O     0.01055   -0.00704    0.20372
 65 O     0.01083   -0.03675    1.41301
 66 O     0.00091   -0.17629    1.27100
 67 Ti    0.00805    0.67463   -1.26844
 68 Ti    0.02628    1.33494   -1.57616
 69 O    -0.96307   -1.58786    1.03323
 70 O     0.95770   -1.61832    1.05346
 71 O     0.00444   -0.40730    0.24461
 72 N    -0.08616    4.66963   -0.43467
 73 N     0.04951   -2.88691    0.55414
 74 O     0.03305   -1.53380   -0.11098

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.279085    1.985836   24.806335    ( 0.0000,  0.0000,  0.0000)
  73 N      3.316026    0.952383   25.203596    ( 0.0000,  0.0000,  0.0000)
  74 O      3.248126    3.200124   24.568721    ( 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  09:18:05  -2.82   +inf  -615.253727    3      1      
iter:   2  09:20:40  -3.54  -3.40  -615.309752    3      1      
iter:   3  09:23:15  -3.95  -3.36  -615.271861    3      1      
iter:   4  09:25:48  -3.77  -3.85  -615.262441    2      1      
iter:   5  09:28:22  -4.53  -3.83  -615.285555    3      1      
iter:   6  09:30:57  -4.79  -3.71  -615.279510    2      1      
iter:   7  09:33:32  -4.79  -3.86  -615.277689    2      1      
iter:   8  09:36:02  -5.28  -4.04  -615.270242    2      1      
iter:   9  09:38:37  -5.66  -4.65  -615.270215    2      1      
iter:  10  09:41:13  -5.99  -4.73  -615.270102    2      1      
iter:  11  09:43:51  -6.13  -4.82  -615.270048    2      1      
iter:  12  09:46:24  -6.80  -4.87  -615.270260    2      1      
iter:  13  09:48:59  -6.88  -5.06  -615.269995    2      1      
iter:  14  09:51:33  -7.39  -5.11  -615.270529    2      1      
iter:  15  09:54:09  -7.56  -5.13  -615.270143    2      1      

Converged after 15 iterations.

Dipole moment: (-48.281708, -52.186189, 1.182147) |e|*Ang

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

Kinetic:       +654.569192
Potential:     -811.341994
External:        +0.000000
XC:            -490.002883
Entropy (-ST):   -0.281324
Local:          +31.646204
--------------------------
Free energy:   -615.410804
Extrapolated:  -615.270143

Fermi level: -5.62989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.84719    0.19951
  0   295     -5.83038    0.19585
  0   296     -5.48499    0.04226
  0   297     -5.24283    0.00454

  1   294     -5.89489    0.41512
  1   295     -5.85455    0.40194
  1   296     -5.46459    0.07143
  1   297     -5.23242    0.00820



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00736
  1 Ti   -0.00011    0.00536   -3.12353
  2 Ti    0.00011   -0.00188    3.25353
  3 O    -2.38312   -0.00034   -1.01922
  4 O     2.38290   -0.00036   -1.01916
  5 O    -0.00010   -0.00224    0.81238
  6 O    -0.00038    0.00629   -1.86627
  7 Ti    0.00323    0.00352    2.30870
  8 Ti   -0.00195    0.07333   -0.78985
  9 O    -0.74633    0.00326   -0.01866
 10 O     0.74066    0.01003   -0.02984
 11 O    -0.01066    0.03020   -1.03601
 12 O    -0.00207   -0.06452    0.64816
 13 Ti   -0.00072    0.00839   -1.03205
 14 Ti    0.00035   -0.06076   -1.13423
 15 O    -0.03285   -0.02805    0.22899
 16 O     0.03915   -0.01625    0.21669
 17 O     0.00941    0.04285    1.41389
 18 O     0.01168    0.11782    1.27813
 19 Ti    0.00111   -0.08312   -1.12959
 20 Ti   -0.00210   -1.37337   -2.02295
 21 O    -0.29414    0.06328    0.27762
 22 O     0.29237    0.07085    0.25863
 23 O    -0.01130    0.38919    0.38888
 24 O     0.00001    0.00208    2.00880
 25 Ti   -0.00001   -0.01345   -3.11683
 26 Ti    0.00013   -0.00029    3.25002
 27 O    -2.38206    0.00153   -1.01829
 28 O     2.38184    0.00157   -1.01829
 29 O    -0.00066    0.00850    0.83832
 30 O    -0.00038    0.00451   -1.86283
 31 Ti    0.00204    0.00292    2.32357
 32 Ti   -0.00368   -0.02765   -0.82761
 33 O    -0.78930    0.03212    0.01338
 34 O     0.78593    0.02903    0.00657
 35 O    -0.01174    0.04121   -1.01346
 36 O    -0.00080   -0.01030    0.75526
 37 Ti   -0.00270    0.08389   -1.03645
 38 Ti    0.00160    0.01420   -1.22308
 39 O     0.01133   -0.00759    0.20903
 40 O     0.00157   -0.00558    0.20762
 41 O    -0.00241   -0.01020    1.00455
 42 O    -0.00338   -0.03933    1.37669
 43 Ti    0.01032   -0.49675   -1.36415
 44 Ti   -0.00409   -0.16917   -2.79858
 45 O    -0.85936    1.46022    0.96470
 46 O     0.86140    1.46884    0.95966
 47 O     0.00974    0.00242    0.83014
 48 O     0.00006   -0.00198    2.00903
 49 Ti   -0.00017    0.00582   -3.12324
 50 Ti    0.00014    0.00285    3.25292
 51 O    -2.38159   -0.00101   -1.01808
 52 O     2.38134   -0.00098   -1.01797
 53 O    -0.00123    0.01265    0.83596
 54 O    -0.00043   -0.00301   -1.86564
 55 Ti    0.00543   -0.00047    2.32292
 56 Ti   -0.00419   -0.04541   -0.81779
 57 O    -0.79671    0.02307    0.02509
 58 O     0.79022    0.02025    0.01062
 59 O    -0.00870    0.04851   -1.03967
 60 O     0.00412    0.03787    0.63691
 61 Ti   -0.00964   -0.07849   -1.05250
 62 Ti   -0.00578    0.05877   -1.14264
 63 O    -0.00415   -0.02407    0.21596
 64 O     0.01049   -0.00708    0.20367
 65 O     0.01082   -0.03668    1.41293
 66 O     0.00092   -0.17603    1.27086
 67 Ti    0.00800    0.67399   -1.26720
 68 Ti    0.02613    1.33399   -1.57603
 69 O    -0.96325   -1.58752    1.03298
 70 O     0.95795   -1.61789    1.05304
 71 O     0.00433   -0.40642    0.24514
 72 N    -0.09951    5.31304   -0.53495
 73 N     0.06164   -3.27379    0.66449
 74 O     0.00677   -1.78273   -0.17141

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.285036    1.983211   24.809067    ( 0.0000,  0.0000,  0.0000)
  73 N      3.318411    0.955119   25.201808    ( 0.0000,  0.0000,  0.0000)
  74 O      3.256291    3.207368   24.585224    ( 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  10:58:28  -2.83   +inf  -615.242765    3      1      
iter:   2  11:00:31  -3.59  -3.49  -615.221464    2      1      
iter:   3  11:02:34  -3.71  -3.55  -615.251024    3      1      
iter:   4  11:04:59  -3.68  -3.45  -615.227497    3      1      
iter:   5  11:07:34  -4.46  -3.89  -615.220072    3      1      
iter:   6  11:10:09  -4.62  -3.86  -615.222620    3      1      
iter:   7  11:12:43  -4.48  -3.99  -615.222778    3      1      
iter:   8  11:15:17  -5.13  -4.25  -615.225103    2      1      
iter:   9  11:17:52  -5.61  -4.43  -615.224491    2      1      
iter:  10  11:20:28  -5.93  -4.54  -615.225262    2      1      
iter:  11  11:23:03  -6.23  -4.57  -615.224379    2      1      
iter:  12  11:25:38  -6.51  -4.76  -615.224314    2      1      
iter:  13  11:28:13  -6.97  -4.91  -615.224300    2      1      
iter:  14  11:30:48  -7.08  -5.00  -615.224242    2      1      
iter:  15  11:33:24  -7.18  -5.08  -615.224699    2      1      
iter:  16  11:35:59  -7.63  -5.26  -615.224436    2      1      

Converged after 16 iterations.

Dipole moment: (-48.281039, -52.187393, 1.184177) |e|*Ang

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

Kinetic:       +655.105416
Potential:     -811.771277
External:        +0.000000
XC:            -490.067443
Entropy (-ST):   -0.280942
Local:          +31.649340
--------------------------
Free energy:   -615.364906
Extrapolated:  -615.224436

Fermi level: -5.62774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.84524    0.19955
  0   295     -5.82835    0.19587
  0   296     -5.48263    0.04218
  0   297     -5.24065    0.00454

  1   294     -5.89303    0.41519
  1   295     -5.85255    0.40199
  1   296     -5.46225    0.07131
  1   297     -5.23027    0.00819



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00738
  1 Ti   -0.00011    0.00537   -3.12354
  2 Ti    0.00011   -0.00186    3.25425
  3 O    -2.38330   -0.00034   -1.01885
  4 O     2.38307   -0.00036   -1.01879
  5 O    -0.00010   -0.00225    0.81262
  6 O    -0.00038    0.00629   -1.86636
  7 Ti    0.00323    0.00361    2.30864
  8 Ti   -0.00195    0.07344   -0.79022
  9 O    -0.74627    0.00326   -0.01841
 10 O     0.74061    0.01003   -0.02959
 11 O    -0.01066    0.03019   -1.03580
 12 O    -0.00206   -0.06460    0.64851
 13 Ti   -0.00072    0.00849   -1.03314
 14 Ti    0.00034   -0.06049   -1.13541
 15 O    -0.03282   -0.02798    0.22908
 16 O     0.03911   -0.01618    0.21678
 17 O     0.00937    0.04288    1.41455
 18 O     0.01176    0.11770    1.27867
 19 Ti    0.00147   -0.08282   -1.13013
 20 Ti   -0.00188   -1.37131   -2.02298
 21 O    -0.29456    0.06397    0.27983
 22 O     0.29274    0.07147    0.26076
 23 O    -0.01134    0.38772    0.39152
 24 O     0.00001    0.00208    2.00883
 25 Ti   -0.00001   -0.01344   -3.11681
 26 Ti    0.00013   -0.00030    3.25075
 27 O    -2.38224    0.00153   -1.01792
 28 O     2.38202    0.00157   -1.01792
 29 O    -0.00067    0.00851    0.83856
 30 O    -0.00038    0.00450   -1.86294
 31 Ti    0.00204    0.00297    2.32364
 32 Ti   -0.00368   -0.02775   -0.82796
 33 O    -0.78924    0.03213    0.01366
 34 O     0.78587    0.02903    0.00686
 35 O    -0.01174    0.04120   -1.01334
 36 O    -0.00079   -0.01032    0.75563
 37 Ti   -0.00267    0.08411   -1.03753
 38 Ti    0.00159    0.01401   -1.22410
 39 O     0.01133   -0.00770    0.20912
 40 O     0.00157   -0.00569    0.20770
 41 O    -0.00245   -0.01025    1.00536
 42 O    -0.00332   -0.03953    1.37704
 43 Ti    0.00980   -0.49387   -1.36177
 44 Ti   -0.00278   -0.16916   -2.78998
 45 O    -0.86120    1.45903    0.96722
 46 O     0.86362    1.46842    0.96505
 47 O     0.01031    0.00212    0.82830
 48 O     0.00006   -0.00198    2.00903
 49 Ti   -0.00017    0.00580   -3.12325
 50 Ti    0.00014    0.00285    3.25361
 51 O    -2.38176   -0.00101   -1.01771
 52 O     2.38152   -0.00098   -1.01760
 53 O    -0.00123    0.01264    0.83620
 54 O    -0.00043   -0.00300   -1.86574
 55 Ti    0.00543   -0.00061    2.32291
 56 Ti   -0.00418   -0.04544   -0.81821
 57 O    -0.79665    0.02306    0.02535
 58 O     0.79016    0.02024    0.01089
 59 O    -0.00870    0.04852   -1.03952
 60 O     0.00412    0.03798    0.63718
 61 Ti   -0.00964   -0.07880   -1.05349
 62 Ti   -0.00578    0.05870   -1.14386
 63 O    -0.00414   -0.02405    0.21603
 64 O     0.01048   -0.00706    0.20374
 65 O     0.01083   -0.03651    1.41365
 66 O     0.00091   -0.17576    1.27100
 67 Ti    0.00805    0.67078   -1.26621
 68 Ti    0.02599    1.33202   -1.57673
 69 O    -0.96362   -1.58689    1.03322
 70 O     0.95831   -1.61724    1.05329
 71 O     0.00434   -0.40462    0.24727
 72 N    -0.11763    6.48777   -0.79733
 73 N     0.09517   -4.11367    0.94582
 74 O     0.05763   -2.08120   -0.17607

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.291594    1.980374   24.809123    ( 0.0000,  0.0000,  0.0000)
  73 N      3.320334    0.956186   25.207992    ( 0.0000,  0.0000,  0.0000)
  74 O      3.262493    3.210339   24.592132    ( 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  12:20:09  -3.20   +inf  -615.178439    3      1      
iter:   2  12:22:45  -3.82  -3.43  -615.238016    3      1      
iter:   3  12:25:22  -4.27  -3.39  -615.203136    3      1      
iter:   4  12:28:00  -4.12  -3.87  -615.187979    3      1      
iter:   5  12:30:38  -4.68  -3.78  -615.215494    3      1      
iter:   6  12:33:14  -4.98  -3.71  -615.212959    2      1      
iter:   7  12:35:51  -5.07  -3.78  -615.210951    3      1      
iter:   8  12:38:28  -5.21  -3.87  -615.199238    3      1      
iter:   9  12:41:05  -5.70  -4.59  -615.198771    2      1      
iter:  10  12:43:41  -6.15  -4.69  -615.198906    2      1      
iter:  11  12:46:14  -6.12  -4.77  -615.198462    2      1      
iter:  12  12:48:50  -6.68  -4.89  -615.198745    2      1      
iter:  13  12:51:27  -7.09  -5.03  -615.198728    2      1      
iter:  14  12:54:04  -7.26  -5.14  -615.198992    2      1      
iter:  15  12:56:41  -7.54  -5.22  -615.198871    2      1      

Converged after 15 iterations.

Dipole moment: (-48.280056, -52.190196, 1.185611) |e|*Ang

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

Kinetic:       +655.079642
Potential:     -811.761818
External:        +0.000000
XC:            -490.026440
Entropy (-ST):   -0.280815
Local:          +31.650152
--------------------------
Free energy:   -615.339278
Extrapolated:  -615.198871

Fermi level: -5.62631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.84391    0.19957
  0   295     -5.82713    0.19592
  0   296     -5.48109    0.04215
  0   297     -5.23942    0.00455

  1   294     -5.89160    0.41520
  1   295     -5.85128    0.40205
  1   296     -5.46070    0.07124
  1   297     -5.22905    0.00821



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00809
  1 Ti   -0.00011    0.00535   -3.12302
  2 Ti    0.00011   -0.00188    3.25416
  3 O    -2.38332   -0.00035   -1.01890
  4 O     2.38309   -0.00036   -1.01885
  5 O    -0.00010   -0.00225    0.81275
  6 O    -0.00038    0.00628   -1.86628
  7 Ti    0.00323    0.00353    2.30875
  8 Ti   -0.00194    0.07335   -0.79022
  9 O    -0.74639    0.00325   -0.01849
 10 O     0.74073    0.01002   -0.02967
 11 O    -0.01066    0.03019   -1.03559
 12 O    -0.00207   -0.06463    0.64900
 13 Ti   -0.00073    0.00838   -1.03325
 14 Ti    0.00033   -0.06054   -1.13548
 15 O    -0.03284   -0.02804    0.22919
 16 O     0.03914   -0.01623    0.21690
 17 O     0.00936    0.04280    1.41516
 18 O     0.01176    0.11749    1.27890
 19 Ti    0.00160   -0.08279   -1.13366
 20 Ti   -0.00174   -1.36897   -2.02548
 21 O    -0.29404    0.06363    0.27880
 22 O     0.29236    0.07090    0.25931
 23 O    -0.01197    0.38661    0.38940
 24 O     0.00001    0.00208    2.00954
 25 Ti   -0.00001   -0.01345   -3.11631
 26 Ti    0.00013   -0.00029    3.25065
 27 O    -2.38227    0.00153   -1.01798
 28 O     2.38204    0.00156   -1.01799
 29 O    -0.00066    0.00851    0.83872
 30 O    -0.00038    0.00452   -1.86285
 31 Ti    0.00204    0.00293    2.32367
 32 Ti   -0.00368   -0.02767   -0.82801
 33 O    -0.78938    0.03212    0.01356
 34 O     0.78601    0.02903    0.00675
 35 O    -0.01174    0.04123   -1.01305
 36 O    -0.00079   -0.01029    0.75622
 37 Ti   -0.00265    0.08426   -1.03735
 38 Ti    0.00158    0.01411   -1.22389
 39 O     0.01139   -0.00764    0.20930
 40 O     0.00151   -0.00563    0.20787
 41 O    -0.00249   -0.01028    1.00571
 42 O    -0.00332   -0.03947    1.37724
 43 Ti    0.00925   -0.49184   -1.36303
 44 Ti   -0.00159   -0.17169   -2.78420
 45 O    -0.86110    1.45882    0.96467
 46 O     0.86401    1.46899    0.96413
 47 O     0.01052    0.00291    0.82527
 48 O     0.00006   -0.00198    2.00975
 49 Ti   -0.00017    0.00582   -3.12272
 50 Ti    0.00014    0.00286    3.25355
 51 O    -2.38178   -0.00101   -1.01777
 52 O     2.38154   -0.00097   -1.01766
 53 O    -0.00123    0.01265    0.83634
 54 O    -0.00043   -0.00302   -1.86565
 55 Ti    0.00543   -0.00049    2.32299
 56 Ti   -0.00418   -0.04542   -0.81818
 57 O    -0.79678    0.02308    0.02526
 58 O     0.79029    0.02026    0.01080
 59 O    -0.00870    0.04852   -1.03922
 60 O     0.00411    0.03795    0.63772
 61 Ti   -0.00964   -0.07882   -1.05339
 62 Ti   -0.00578    0.05866   -1.14391
 63 O    -0.00406   -0.02405    0.21618
 64 O     0.01041   -0.00707    0.20390
 65 O     0.01083   -0.03646    1.41426
 66 O     0.00088   -0.17559    1.27140
 67 Ti    0.00796    0.66873   -1.26778
 68 Ti    0.02582    1.33004   -1.58000
 69 O    -0.96342   -1.58663    1.03153
 70 O     0.95816   -1.61688    1.05148
 71 O     0.00418   -0.40441    0.24585
 72 N    -0.16403    6.90770   -0.84022
 73 N     0.10323   -4.34242    0.99376
 74 O     0.07546   -2.29224   -0.17218

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.298894    1.977503   24.808668    ( 0.0000,  0.0000,  0.0000)
  73 N      3.321959    0.958590   25.215724    ( 0.0000,  0.0000,  0.0000)
  74 O      3.268492    3.211529   24.597297    ( 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  13:40:08  -3.19   +inf  -615.165774    3      1      
iter:   2  13:42:45  -3.86  -3.83  -615.183073    3      1      
iter:   3  13:45:22  -4.25  -3.79  -615.171015    3      1      
iter:   4  13:48:00  -4.25  -4.11  -615.171728    3      1      
iter:   5  13:50:38  -4.79  -4.33  -615.173430    2      1      
iter:   6  13:53:12  -5.02  -4.33  -615.172931    2      1      
iter:   7  13:55:47  -5.09  -4.49  -615.172420    2      1      
iter:   8  13:58:24  -5.74  -4.80  -615.172271    2      1      
iter:   9  14:00:59  -6.13  -4.90  -615.172219    2      1      
iter:  10  14:03:35  -6.43  -4.97  -615.172064    2      1      
iter:  11  14:06:11  -6.76  -5.12  -615.172355    2      1      
iter:  12  14:08:47  -7.23  -5.23  -615.172170    2      1      
iter:  13  14:11:23  -7.48  -5.39  -615.172138    1      1      

Converged after 13 iterations.

Dipole moment: (-48.279167, -52.187387, 1.186688) |e|*Ang

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

Kinetic:       +655.208062
Potential:     -811.860412
External:        +0.000000
XC:            -490.029954
Entropy (-ST):   -0.280881
Local:          +31.650607
--------------------------
Free energy:   -615.312578
Extrapolated:  -615.172138

Fermi level: -5.62538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.84297    0.19957
  0   295     -5.82617    0.19592
  0   296     -5.48013    0.04214
  0   297     -5.23884    0.00456

  1   294     -5.89068    0.41520
  1   295     -5.85033    0.40204
  1   296     -5.45973    0.07121
  1   297     -5.22849    0.00824



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00754
  1 Ti   -0.00011    0.00536   -3.12390
  2 Ti    0.00011   -0.00189    3.25393
  3 O    -2.38339   -0.00035   -1.01909
  4 O     2.38317   -0.00036   -1.01904
  5 O    -0.00010   -0.00226    0.81275
  6 O    -0.00038    0.00628   -1.86623
  7 Ti    0.00323    0.00353    2.30863
  8 Ti   -0.00195    0.07333   -0.79070
  9 O    -0.74634    0.00324   -0.01834
 10 O     0.74068    0.01001   -0.02952
 11 O    -0.01065    0.03017   -1.03547
 12 O    -0.00207   -0.06478    0.64918
 13 Ti   -0.00073    0.00839   -1.03394
 14 Ti    0.00031   -0.06038   -1.13630
 15 O    -0.03283   -0.02807    0.22932
 16 O     0.03912   -0.01626    0.21704
 17 O     0.00934    0.04259    1.41558
 18 O     0.01175    0.11706    1.27952
 19 Ti    0.00153   -0.08214   -1.13377
 20 Ti   -0.00149   -1.36701   -2.02554
 21 O    -0.29403    0.06398    0.28123
 22 O     0.29255    0.07089    0.26115
 23 O    -0.01309    0.38548    0.39163
 24 O     0.00001    0.00208    2.00897
 25 Ti   -0.00001   -0.01344   -3.11723
 26 Ti    0.00013   -0.00029    3.25041
 27 O    -2.38233    0.00153   -1.01818
 28 O     2.38211    0.00157   -1.01818
 29 O    -0.00067    0.00851    0.83871
 30 O    -0.00038    0.00452   -1.86280
 31 Ti    0.00204    0.00290    2.32355
 32 Ti   -0.00367   -0.02769   -0.82847
 33 O    -0.78932    0.03212    0.01371
 34 O     0.78595    0.02903    0.00690
 35 O    -0.01173    0.04123   -1.01302
 36 O    -0.00079   -0.01025    0.75632
 37 Ti   -0.00264    0.08436   -1.03798
 38 Ti    0.00157    0.01397   -1.22461
 39 O     0.01130   -0.00775    0.20938
 40 O     0.00162   -0.00573    0.20795
 41 O    -0.00254   -0.01020    1.00585
 42 O    -0.00332   -0.03940    1.37765
 43 Ti    0.00842   -0.49039   -1.36147
 44 Ti   -0.00005   -0.17339   -2.77926
 45 O    -0.86100    1.45754    0.96542
 46 O     0.86453    1.46859    0.96611
 47 O     0.01056    0.00301    0.82584
 48 O     0.00006   -0.00198    2.00920
 49 Ti   -0.00017    0.00581   -3.12364
 50 Ti    0.00014    0.00286    3.25333
 51 O    -2.38186   -0.00101   -1.01797
 52 O     2.38161   -0.00097   -1.01786
 53 O    -0.00123    0.01265    0.83635
 54 O    -0.00043   -0.00301   -1.86560
 55 Ti    0.00543   -0.00045    2.32286
 56 Ti   -0.00418   -0.04539   -0.81865
 57 O    -0.79672    0.02309    0.02541
 58 O     0.79023    0.02027    0.01095
 59 O    -0.00869    0.04853   -1.03910
 60 O     0.00411    0.03808    0.63790
 61 Ti   -0.00964   -0.07891   -1.05415
 62 Ti   -0.00577    0.05864   -1.14495
 63 O    -0.00413   -0.02392    0.21625
 64 O     0.01048   -0.00694    0.20396
 65 O     0.01082   -0.03628    1.41498
 66 O     0.00087   -0.17527    1.27185
 67 Ti    0.00773    0.66661   -1.26680
 68 Ti    0.02567    1.32884   -1.58028
 69 O    -0.96345   -1.58592    1.03252
 70 O     0.95827   -1.61603    1.05228
 71 O     0.00395   -0.40336    0.24770
 72 N    -0.19321    7.28540   -0.90338
 73 N     0.11649   -4.64855    1.12617
 74 O     0.10368   -2.39397   -0.19693

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.303501    1.977868   24.805549    ( 0.0000,  0.0000,  0.0000)
  73 N      3.322310    0.957783   25.225374    ( 0.0000,  0.0000,  0.0000)
  74 O      3.270674    3.208072   24.596897    ( 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  14:57:44  -3.17   +inf  -615.176129    4      1      
iter:   2  15:00:21  -3.74  -3.27  -615.250473    3      1      
iter:   3  15:02:57  -4.10  -3.27  -615.204282    3      1      
iter:   4  15:05:33  -3.77  -3.67  -615.179911    3      1      
iter:   5  15:08:09  -4.43  -3.56  -615.211505    3      1      
iter:   6  15:10:45  -4.79  -3.72  -615.206783    2      1      
iter:   7  15:13:22  -4.59  -3.84  -615.214196    3      1      
iter:   8  15:15:58  -4.81  -3.72  -615.200498    3      1      
iter:   9  15:18:32  -5.23  -4.19  -615.195763    2      1      
iter:  10  15:21:09  -5.78  -4.34  -615.197809    2      1      
iter:  11  15:23:45  -5.86  -4.51  -615.196497    2      1      
iter:  12  15:26:22  -6.24  -4.57  -615.197495    2      1      
iter:  13  15:28:58  -6.54  -4.76  -615.197494    2      1      
iter:  14  15:31:35  -6.82  -4.89  -615.197564    2      1      
iter:  15  15:34:12  -7.18  -4.97  -615.197336    2      1      
iter:  16  15:36:49  -7.33  -5.11  -615.197365    2      1      
iter:  17  15:39:26  -7.27  -5.18  -615.197225    2      1      
iter:  18  15:41:53  -7.27  -5.21  -615.197426    2      1      
iter:  19  15:44:27  -7.80  -5.53  -615.197406    2      1      

Converged after 19 iterations.

Dipole moment: (-48.278473, -52.183366, 1.182116) |e|*Ang

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

Kinetic:       +654.618258
Potential:     -811.397276
External:        +0.000000
XC:            -489.927034
Entropy (-ST):   -0.280918
Local:          +31.649105
--------------------------
Free energy:   -615.337865
Extrapolated:  -615.197406

Fermi level: -5.62958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.84715    0.19957
  0   295     -5.83033    0.19591
  0   296     -5.48433    0.04214
  0   297     -5.24294    0.00456

  1   294     -5.89489    0.41520
  1   295     -5.85450    0.40204
  1   296     -5.46391    0.07120
  1   297     -5.23259    0.00823



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00803
  1 Ti   -0.00011    0.00536   -3.12336
  2 Ti    0.00011   -0.00188    3.25400
  3 O    -2.38345   -0.00034   -1.01890
  4 O     2.38323   -0.00036   -1.01885
  5 O    -0.00010   -0.00225    0.81309
  6 O    -0.00038    0.00628   -1.86609
  7 Ti    0.00323    0.00354    2.30888
  8 Ti   -0.00194    0.07337   -0.79031
  9 O    -0.74627    0.00325   -0.01828
 10 O     0.74061    0.01003   -0.02946
 11 O    -0.01065    0.03020   -1.03547
 12 O    -0.00207   -0.06460    0.64914
 13 Ti   -0.00073    0.00830   -1.03357
 14 Ti    0.00032   -0.06048   -1.13605
 15 O    -0.03287   -0.02799    0.22920
 16 O     0.03916   -0.01617    0.21693
 17 O     0.00934    0.04277    1.41523
 18 O     0.01184    0.11765    1.27901
 19 Ti    0.00239   -0.08252   -1.13243
 20 Ti   -0.00210   -1.37009   -2.02420
 21 O    -0.29438    0.06413    0.27941
 22 O     0.29266    0.07135    0.25989
 23 O    -0.01189    0.38785    0.38921
 24 O     0.00001    0.00208    2.00946
 25 Ti   -0.00001   -0.01345   -3.11667
 26 Ti    0.00013   -0.00029    3.25048
 27 O    -2.38240    0.00153   -1.01798
 28 O     2.38217    0.00156   -1.01799
 29 O    -0.00067    0.00851    0.83906
 30 O    -0.00038    0.00451   -1.86267
 31 Ti    0.00204    0.00291    2.32382
 32 Ti   -0.00367   -0.02769   -0.82808
 33 O    -0.78925    0.03212    0.01378
 34 O     0.78588    0.02903    0.00697
 35 O    -0.01174    0.04121   -1.01295
 36 O    -0.00079   -0.01034    0.75631
 37 Ti   -0.00262    0.08418   -1.03801
 38 Ti    0.00157    0.01411   -1.22442
 39 O     0.01134   -0.00767    0.20929
 40 O     0.00156   -0.00565    0.20786
 41 O    -0.00254   -0.01029    1.00569
 42 O    -0.00328   -0.03958    1.37744
 43 Ti    0.00928   -0.49246   -1.36135
 44 Ti   -0.00014   -0.16914   -2.78512
 45 O    -0.86181    1.45828    0.96687
 46 O     0.86519    1.46943    0.96938
 47 O     0.01134    0.00204    0.82664
 48 O     0.00006   -0.00198    2.00968
 49 Ti   -0.00017    0.00581   -3.12309
 50 Ti    0.00014    0.00286    3.25339
 51 O    -2.38192   -0.00101   -1.01777
 52 O     2.38167   -0.00097   -1.01766
 53 O    -0.00123    0.01265    0.83667
 54 O    -0.00043   -0.00301   -1.86547
 55 Ti    0.00543   -0.00049    2.32314
 56 Ti   -0.00418   -0.04542   -0.81827
 57 O    -0.79666    0.02308    0.02548
 58 O     0.79016    0.02026    0.01102
 59 O    -0.00870    0.04852   -1.03916
 60 O     0.00411    0.03796    0.63781
 61 Ti   -0.00963   -0.07860   -1.05392
 62 Ti   -0.00577    0.05859   -1.14445
 63 O    -0.00416   -0.02408    0.21618
 64 O     0.01050   -0.00710    0.20390
 65 O     0.01084   -0.03644    1.41417
 66 O     0.00086   -0.17564    1.27136
 67 Ti    0.00805    0.66904   -1.26708
 68 Ti    0.02554    1.33042   -1.57930
 69 O    -0.96322   -1.58662    1.03234
 70 O     0.95798   -1.61683    1.05236
 71 O     0.00425   -0.40470    0.24555
 72 N    -0.18726    6.33541   -0.54518
 73 N     0.07698   -3.94156    0.83732
 74 O     0.11169   -2.19495   -0.28355

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.306389    1.978234   24.803286    ( 0.0000,  0.0000,  0.0000)
  73 N      3.321574    0.958461   25.232731    ( 0.0000,  0.0000,  0.0000)
  74 O      3.271104    3.202510   24.593888    ( 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  16:15:11  -3.29   +inf  -615.227130    2      1      
iter:   2  16:17:49  -3.94  -3.66  -615.207582    3      1      
iter:   3  16:20:27  -4.13  -3.65  -615.230191    3      1      
iter:   4  16:23:03  -3.94  -3.66  -615.217107    3      1      
iter:   5  16:25:40  -4.79  -4.13  -615.213798    2      1      
iter:   6  16:28:17  -5.04  -4.18  -615.214167    2      1      
iter:   7  16:30:49  -4.91  -4.23  -615.215091    2      1      
iter:   8  16:33:26  -5.50  -4.62  -615.215269    2      1      
iter:   9  16:36:04  -6.10  -4.81  -615.215180    2      1      
iter:  10  16:38:41  -6.45  -4.86  -615.215985    2      1      
iter:  11  16:41:17  -6.67  -4.87  -615.215281    2      1      
iter:  12  16:43:54  -7.05  -4.96  -615.215366    2      1      
iter:  13  16:46:31  -7.57  -5.03  -615.215362    2      1      

Converged after 13 iterations.

Dipole moment: (-48.278116, -52.174588, 1.177688) |e|*Ang

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

Kinetic:       +654.531533
Potential:     -811.318769
External:        +0.000000
XC:            -489.938814
Entropy (-ST):   -0.281089
Local:          +31.651234
--------------------------
Free energy:   -615.355907
Extrapolated:  -615.215362

Fermi level: -5.63387

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.85135    0.19955
  0   295     -5.83452    0.19589
  0   296     -5.48869    0.04216
  0   297     -5.24721    0.00456

  1   294     -5.89909    0.41518
  1   295     -5.85870    0.40200
  1   296     -5.46825    0.07124
  1   297     -5.23687    0.00823



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00780
  1 Ti   -0.00011    0.00537   -3.12403
  2 Ti    0.00011   -0.00188    3.25323
  3 O    -2.38332   -0.00034   -1.01903
  4 O     2.38309   -0.00036   -1.01897
  5 O    -0.00010   -0.00225    0.81292
  6 O    -0.00038    0.00629   -1.86588
  7 Ti    0.00323    0.00355    2.30890
  8 Ti   -0.00194    0.07333   -0.79049
  9 O    -0.74625    0.00327   -0.01833
 10 O     0.74059    0.01004   -0.02951
 11 O    -0.01065    0.03022   -1.03581
 12 O    -0.00207   -0.06452    0.64871
 13 Ti   -0.00074    0.00821   -1.03268
 14 Ti    0.00031   -0.06108   -1.13512
 15 O    -0.03287   -0.02792    0.22929
 16 O     0.03916   -0.01610    0.21702
 17 O     0.00934    0.04273    1.41485
 18 O     0.01183    0.11808    1.27854
 19 Ti    0.00246   -0.08377   -1.12974
 20 Ti   -0.00226   -1.37310   -2.02345
 21 O    -0.29451    0.06478    0.27917
 22 O     0.29285    0.07192    0.25950
 23 O    -0.01217    0.38984    0.38961
 24 O     0.00001    0.00208    2.00924
 25 Ti   -0.00001   -0.01345   -3.11735
 26 Ti    0.00013   -0.00029    3.24971
 27 O    -2.38226    0.00153   -1.01811
 28 O     2.38204    0.00156   -1.01811
 29 O    -0.00067    0.00851    0.83888
 30 O    -0.00038    0.00450   -1.86245
 31 Ti    0.00204    0.00292    2.32377
 32 Ti   -0.00367   -0.02768   -0.82828
 33 O    -0.78922    0.03212    0.01371
 34 O     0.78585    0.02903    0.00690
 35 O    -0.01174    0.04118   -1.01327
 36 O    -0.00078   -0.01041    0.75586
 37 Ti   -0.00262    0.08424   -1.03752
 38 Ti    0.00157    0.01443   -1.22391
 39 O     0.01141   -0.00768    0.20924
 40 O     0.00149   -0.00566    0.20781
 41 O    -0.00255   -0.01030    1.00578
 42 O    -0.00328   -0.03969    1.37682
 43 Ti    0.00930   -0.49541   -1.36089
 44 Ti    0.00014   -0.16454   -2.79205
 45 O    -0.86167    1.45848    0.96878
 46 O     0.86522    1.46984    0.97130
 47 O     0.01130    0.00096    0.82862
 48 O     0.00006   -0.00198    2.00945
 49 Ti   -0.00017    0.00580   -3.12377
 50 Ti    0.00014    0.00285    3.25261
 51 O    -2.38178   -0.00101   -1.01790
 52 O     2.38154   -0.00098   -1.01779
 53 O    -0.00123    0.01265    0.83647
 54 O    -0.00043   -0.00300   -1.86525
 55 Ti    0.00543   -0.00049    2.32312
 56 Ti   -0.00418   -0.04540   -0.81842
 57 O    -0.79663    0.02306    0.02542
 58 O     0.79014    0.02024    0.01095
 59 O    -0.00870    0.04851   -1.03959
 60 O     0.00411    0.03797    0.63736
 61 Ti   -0.00963   -0.07854   -1.05301
 62 Ti   -0.00577    0.05887   -1.14318
 63 O    -0.00416   -0.02413    0.21622
 64 O     0.01051   -0.00716    0.20393
 65 O     0.01084   -0.03654    1.41338
 66 O     0.00086   -0.17590    1.27108
 67 Ti    0.00801    0.67323   -1.26622
 68 Ti    0.02547    1.33180   -1.57666
 69 O    -0.96316   -1.58753    1.03301
 70 O     0.95793   -1.61771    1.05300
 71 O     0.00420   -0.40575    0.24547
 72 N    -0.21997    5.70529   -0.32133
 73 N     0.05559   -3.57084    0.65538
 74 O     0.11868   -1.94026   -0.37179

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.308347    1.979165   24.800142    ( 0.0000,  0.0000,  0.0000)
  73 N      3.319948    0.959066   25.239439    ( 0.0000,  0.0000,  0.0000)
  74 O      3.271206    3.196004   24.591304    ( 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  17:47:58  -3.23   +inf  -615.254478    2      1      
iter:   2  17:50:35  -3.87  -3.50  -615.221299    3      1      
iter:   3  17:53:11  -4.10  -3.47  -615.249813    3      1      
iter:   4  17:55:48  -3.82  -3.61  -615.235948    3      1      
iter:   5  17:58:25  -4.72  -4.07  -615.233904    2      1      
iter:   6  18:01:02  -4.93  -4.14  -615.233147    2      1      
iter:   7  18:03:38  -4.78  -4.13  -615.234429    2      1      
iter:   8  18:06:14  -5.36  -4.56  -615.234142    2      1      
iter:   9  18:08:47  -6.02  -4.68  -615.234220    2      1      
iter:  10  18:11:21  -6.21  -4.78  -615.235253    2      1      
iter:  11  18:13:59  -6.69  -4.77  -615.234186    2      1      
iter:  12  18:16:36  -6.98  -4.87  -615.234567    2      1      
iter:  13  18:19:12  -7.23  -4.96  -615.234538    2      1      
iter:  14  18:21:48  -7.41  -5.14  -615.234657    2      1      

Converged after 14 iterations.

Dipole moment: (-48.277947, -52.162524, 1.171300) |e|*Ang

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

Kinetic:       +654.480335
Potential:     -811.261087
External:        +0.000000
XC:            -489.963446
Entropy (-ST):   -0.281056
Local:          +31.650069
--------------------------
Free energy:   -615.375185
Extrapolated:  -615.234657

Fermi level: -5.63967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.85715    0.19955
  0   295     -5.84019    0.19585
  0   296     -5.49448    0.04216
  0   297     -5.25270    0.00454

  1   294     -5.90500    0.41521
  1   295     -5.86444    0.40198
  1   296     -5.47404    0.07123
  1   297     -5.24237    0.00821



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00786
  1 Ti   -0.00011    0.00537   -3.12380
  2 Ti    0.00011   -0.00188    3.25356
  3 O    -2.38324   -0.00034   -1.01877
  4 O     2.38302   -0.00036   -1.01871
  5 O    -0.00010   -0.00225    0.81309
  6 O    -0.00038    0.00629   -1.86609
  7 Ti    0.00323    0.00356    2.30904
  8 Ti   -0.00194    0.07339   -0.78987
  9 O    -0.74617    0.00327   -0.01821
 10 O     0.74051    0.01004   -0.02939
 11 O    -0.01065    0.03024   -1.03593
 12 O    -0.00207   -0.06440    0.64854
 13 Ti   -0.00073    0.00808   -1.03259
 14 Ti    0.00031   -0.06058   -1.13485
 15 O    -0.03279   -0.02783    0.22917
 16 O     0.03907   -0.01601    0.21690
 17 O     0.00934    0.04312    1.41449
 18 O     0.01185    0.11865    1.27788
 19 Ti    0.00262   -0.08329   -1.12806
 20 Ti   -0.00242   -1.37562   -2.02204
 21 O    -0.29465    0.06507    0.27787
 22 O     0.29295    0.07224    0.25827
 23 O    -0.01211    0.39242    0.38857
 24 O     0.00001    0.00208    2.00931
 25 Ti   -0.00001   -0.01345   -3.11712
 26 Ti    0.00013   -0.00029    3.25004
 27 O    -2.38218    0.00153   -1.01784
 28 O     2.38196    0.00156   -1.01784
 29 O    -0.00067    0.00851    0.83903
 30 O    -0.00038    0.00450   -1.86267
 31 Ti    0.00204    0.00291    2.32401
 32 Ti   -0.00367   -0.02772   -0.82763
 33 O    -0.78914    0.03212    0.01387
 34 O     0.78577    0.02903    0.00706
 35 O    -0.01173    0.04116   -1.01338
 36 O    -0.00078   -0.01045    0.75566
 37 Ti   -0.00262    0.08404   -1.03755
 38 Ti    0.00157    0.01413   -1.22356
 39 O     0.01140   -0.00764    0.20932
 40 O     0.00150   -0.00562    0.20789
 41 O    -0.00255   -0.01051    1.00576
 42 O    -0.00328   -0.03989    1.37676
 43 Ti    0.00947   -0.49683   -1.35994
 44 Ti    0.00015   -0.16079   -2.79811
 45 O    -0.86265    1.45916    0.97162
 46 O     0.86623    1.47063    0.97430
 47 O     0.01142   -0.00034    0.83091
 48 O     0.00006   -0.00199    2.00951
 49 Ti   -0.00017    0.00581   -3.12354
 50 Ti    0.00014    0.00286    3.25294
 51 O    -2.38171   -0.00101   -1.01764
 52 O     2.38146   -0.00098   -1.01753
 53 O    -0.00123    0.01265    0.83664
 54 O    -0.00043   -0.00300   -1.86546
 55 Ti    0.00543   -0.00050    2.32331
 56 Ti   -0.00418   -0.04542   -0.81784
 57 O    -0.79655    0.02306    0.02556
 58 O     0.79006    0.02024    0.01110
 59 O    -0.00870    0.04850   -1.03972
 60 O     0.00411    0.03790    0.63711
 61 Ti   -0.00963   -0.07815   -1.05307
 62 Ti   -0.00577    0.05866   -1.14315
 63 O    -0.00415   -0.02427    0.21619
 64 O     0.01049   -0.00730    0.20390
 65 O     0.01084   -0.03667    1.41278
 66 O     0.00085   -0.17616    1.27001
 67 Ti    0.00805    0.67411   -1.26579
 68 Ti    0.02544    1.33350   -1.57561
 69 O    -0.96301   -1.58845    1.03327
 70 O     0.95778   -1.61862    1.05329
 71 O     0.00426   -0.40690    0.24369
 72 N    -0.23782    4.90243   -0.03134
 73 N     0.03601   -3.11247    0.50327
 74 O     0.11322   -1.58891   -0.47788

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.310434    1.979748   24.796654    ( 0.0000,  0.0000,  0.0000)
  73 N      3.317757    0.959884   25.246123    ( 0.0000,  0.0000,  0.0000)
  74 O      3.272414    3.190887   24.592888    ( 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  19:02:48  -3.28   +inf  -615.248317    2      1      
iter:   2  19:05:25  -3.94  -3.74  -615.243289    3      1      
iter:   3  19:08:01  -3.70  -3.82  -615.257380    2      1      
iter:   4  19:10:37  -4.25  -3.72  -615.242473    3      1      
iter:   5  19:13:14  -4.86  -4.15  -615.241927    2      1      
iter:   6  19:15:51  -4.99  -4.19  -615.241936    2      1      
iter:   7  19:18:28  -4.88  -4.29  -615.242279    2      1      
iter:   8  19:21:06  -5.52  -4.62  -615.242397    2      1      
iter:   9  19:23:44  -6.17  -4.76  -615.241992    2      1      
iter:  10  19:26:14  -6.36  -4.80  -615.243287    2      1      
iter:  11  19:28:53  -6.63  -4.82  -615.242604    2      1      
iter:  12  19:31:30  -7.10  -4.92  -615.242585    2      1      
iter:  13  19:34:08  -7.25  -5.03  -615.242582    2      1      
iter:  14  19:36:46  -8.01  -5.21  -615.242509    2      1      

Converged after 14 iterations.

Dipole moment: (-48.277777, -52.151620, 1.165347) |e|*Ang

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

Kinetic:       +654.487986
Potential:     -811.255094
External:        +0.000000
XC:            -489.985644
Entropy (-ST):   -0.281496
Local:          +31.650993
--------------------------
Free energy:   -615.383257
Extrapolated:  -615.242509

Fermi level: -5.64541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.86268    0.19950
  0   295     -5.84583    0.19583
  0   296     -5.50049    0.04225
  0   297     -5.25842    0.00454

  1   294     -5.91045    0.41513
  1   295     -5.87002    0.40192
  1   296     -5.48004    0.07138
  1   297     -5.24810    0.00821



Forces in eV/Ang:
  0 O    -0.00005    0.00209    2.00769
  1 Ti   -0.00011    0.00538   -3.12394
  2 Ti    0.00011   -0.00187    3.25310
  3 O    -2.38317   -0.00034   -1.01906
  4 O     2.38294   -0.00036   -1.01901
  5 O    -0.00010   -0.00225    0.81275
  6 O    -0.00038    0.00628   -1.86608
  7 Ti    0.00323    0.00358    2.30878
  8 Ti   -0.00194    0.07342   -0.78999
  9 O    -0.74616    0.00326   -0.01841
 10 O     0.74050    0.01003   -0.02959
 11 O    -0.01065    0.03021   -1.03603
 12 O    -0.00207   -0.06442    0.64833
 13 Ti   -0.00074    0.00785   -1.03242
 14 Ti    0.00031   -0.06077   -1.13458
 15 O    -0.03277   -0.02785    0.22903
 16 O     0.03906   -0.01603    0.21676
 17 O     0.00933    0.04332    1.41487
 18 O     0.01185    0.11906    1.27764
 19 Ti    0.00266   -0.08410   -1.12646
 20 Ti   -0.00244   -1.38024   -2.02434
 21 O    -0.29479    0.06521    0.27637
 22 O     0.29313    0.07233    0.25660
 23 O    -0.01231    0.39383    0.38644
 24 O     0.00000    0.00208    2.00912
 25 Ti   -0.00001   -0.01345   -3.11725
 26 Ti    0.00013   -0.00030    3.24959
 27 O    -2.38211    0.00153   -1.01814
 28 O     2.38189    0.00156   -1.01814
 29 O    -0.00067    0.00851    0.83868
 30 O    -0.00038    0.00451   -1.86266
 31 Ti    0.00204    0.00293    2.32373
 32 Ti   -0.00367   -0.02773   -0.82777
 33 O    -0.78914    0.03212    0.01366
 34 O     0.78577    0.02903    0.00685
 35 O    -0.01174    0.04118   -1.01347
 36 O    -0.00078   -0.01047    0.75546
 37 Ti   -0.00262    0.08414   -1.03752
 38 Ti    0.00157    0.01422   -1.22352
 39 O     0.01149   -0.00762    0.20918
 40 O     0.00141   -0.00561    0.20774
 41 O    -0.00256   -0.01062    1.00547
 42 O    -0.00328   -0.04015    1.37660
 43 Ti    0.00935   -0.49899   -1.36202
 44 Ti    0.00047   -0.15266   -2.80745
 45 O    -0.86264    1.45965    0.97232
 46 O     0.86635    1.47130    0.97528
 47 O     0.01141   -0.00064    0.83140
 48 O     0.00006   -0.00198    2.00934
 49 Ti   -0.00017    0.00580   -3.12367
 50 Ti    0.00014    0.00285    3.25248
 51 O    -2.38163   -0.00101   -1.01793
 52 O     2.38139   -0.00098   -1.01782
 53 O    -0.00123    0.01265    0.83632
 54 O    -0.00043   -0.00300   -1.86546
 55 Ti    0.00543   -0.00054    2.32302
 56 Ti   -0.00418   -0.04544   -0.81796
 57 O    -0.79654    0.02307    0.02535
 58 O     0.79005    0.02025    0.01089
 59 O    -0.00870    0.04851   -1.03979
 60 O     0.00411    0.03791    0.63690
 61 Ti   -0.00963   -0.07797   -1.05280
 62 Ti   -0.00577    0.05874   -1.14269
 63 O    -0.00411   -0.02425    0.21602
 64 O     0.01044   -0.00729    0.20374
 65 O     0.01084   -0.03675    1.41232
 66 O     0.00085   -0.17637    1.26981
 67 Ti    0.00801    0.67708   -1.26583
 68 Ti    0.02538    1.33489   -1.57434
 69 O    -0.96306   -1.58885    1.03310
 70 O     0.95785   -1.61897    1.05305
 71 O     0.00421   -0.40802    0.24154
 72 N    -0.26470    4.16713    0.27627
 73 N     0.04353   -2.72121    0.27832
 74 O     0.11042   -1.21236   -0.59082

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.312644    1.979301   24.793996    ( 0.0000,  0.0000,  0.0000)
  73 N      3.316259    0.960721   25.251045    ( 0.0000,  0.0000,  0.0000)
  74 O      3.274702    3.188062   24.597529    ( 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  20:55:26  -3.47   +inf  -615.242743    3      1      
iter:   2  20:58:02  -4.13  -3.91  -615.234318    3      1      
iter:   3  21:00:39  -4.32  -3.91  -615.248098    3      1      
iter:   4  21:03:10  -4.24  -3.83  -615.238804    3      1      
iter:   5  21:05:48  -5.03  -4.35  -615.237408    2      1      
iter:   6  21:08:25  -5.31  -4.38  -615.237608    2      1      
iter:   7  21:11:02  -5.20  -4.46  -615.238029    2      1      
iter:   8  21:13:40  -5.86  -4.84  -615.238090    2      1      
iter:   9  21:16:17  -6.41  -4.98  -615.238039    2      1      
iter:  10  21:18:54  -6.72  -5.04  -615.238735    2      1      
iter:  11  21:21:31  -6.95  -5.00  -615.238047    2      1      
iter:  12  21:24:06  -7.26  -5.12  -615.238148    2      1      
iter:  13  21:26:41  -7.65  -5.20  -615.238168    2      1      

Converged after 13 iterations.

Dipole moment: (-48.277628, -52.144861, 1.160469) |e|*Ang

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

Kinetic:       +654.551932
Potential:     -811.294067
External:        +0.000000
XC:            -490.005745
Entropy (-ST):   -0.281621
Local:          +31.650522
--------------------------
Free energy:   -615.378979
Extrapolated:  -615.238168

Fermi level: -5.65001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.86720    0.19949
  0   295     -5.85032    0.19581
  0   296     -5.50517    0.04228
  0   297     -5.26290    0.00454

  1   294     -5.91500    0.41512
  1   295     -5.87454    0.40189
  1   296     -5.48474    0.07144
  1   297     -5.25260    0.00820



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00745
  1 Ti   -0.00011    0.00537   -3.12409
  2 Ti    0.00011   -0.00188    3.25271
  3 O    -2.38320   -0.00034   -1.01905
  4 O     2.38297   -0.00036   -1.01899
  5 O    -0.00010   -0.00225    0.81282
  6 O    -0.00038    0.00628   -1.86598
  7 Ti    0.00323    0.00354    2.30896
  8 Ti   -0.00194    0.07334   -0.78988
  9 O    -0.74620    0.00326   -0.01840
 10 O     0.74054    0.01003   -0.02958
 11 O    -0.01065    0.03022   -1.03608
 12 O    -0.00207   -0.06433    0.64821
 13 Ti   -0.00074    0.00757   -1.03186
 14 Ti    0.00031   -0.06118   -1.13401
 15 O    -0.03275   -0.02779    0.22909
 16 O     0.03904   -0.01597    0.21682
 17 O     0.00932    0.04336    1.41503
 18 O     0.01186    0.11926    1.27735
 19 Ti    0.00265   -0.08536   -1.12469
 20 Ti   -0.00234   -1.38416   -2.02489
 21 O    -0.29491    0.06563    0.27600
 22 O     0.29332    0.07264    0.25601
 23 O    -0.01265    0.39497    0.38587
 24 O     0.00000    0.00208    2.00889
 25 Ti   -0.00001   -0.01346   -3.11741
 26 Ti    0.00013   -0.00029    3.24919
 27 O    -2.38214    0.00153   -1.01813
 28 O     2.38192    0.00156   -1.01813
 29 O    -0.00067    0.00851    0.83876
 30 O    -0.00038    0.00450   -1.86255
 31 Ti    0.00204    0.00290    2.32383
 32 Ti   -0.00367   -0.02769   -0.82766
 33 O    -0.78917    0.03213    0.01365
 34 O     0.78580    0.02903    0.00684
 35 O    -0.01173    0.04117   -1.01350
 36 O    -0.00078   -0.01054    0.75530
 37 Ti   -0.00261    0.08409   -1.03743
 38 Ti    0.00156    0.01452   -1.22317
 39 O     0.01155   -0.00761    0.20921
 40 O     0.00136   -0.00559    0.20777
 41 O    -0.00258   -0.01075    1.00562
 42 O    -0.00328   -0.04032    1.37629
 43 Ti    0.00902   -0.50021   -1.36120
 44 Ti    0.00096   -0.14626   -2.80969
 45 O    -0.86299    1.45982    0.97418
 46 O     0.86693    1.47173    0.97761
 47 O     0.01138   -0.00113    0.83227
 48 O     0.00006   -0.00198    2.00911
 49 Ti   -0.00017    0.00582   -3.12382
 50 Ti    0.00014    0.00285    3.25209
 51 O    -2.38167   -0.00101   -1.01792
 52 O     2.38142   -0.00098   -1.01781
 53 O    -0.00123    0.01265    0.83637
 54 O    -0.00043   -0.00300   -1.86535
 55 Ti    0.00543   -0.00047    2.32317
 56 Ti   -0.00418   -0.04540   -0.81781
 57 O    -0.79658    0.02307    0.02536
 58 O     0.79008    0.02025    0.01089
 59 O    -0.00870    0.04850   -1.03987
 60 O     0.00411    0.03789    0.63676
 61 Ti   -0.00963   -0.07760   -1.05223
 62 Ti   -0.00577    0.05884   -1.14170
 63 O    -0.00411   -0.02432    0.21605
 64 O     0.01045   -0.00735    0.20377
 65 O     0.01084   -0.03681    1.41180
 66 O     0.00085   -0.17638    1.26952
 67 Ti    0.00792    0.67949   -1.26452
 68 Ti    0.02532    1.33558   -1.57256
 69 O    -0.96325   -1.58954    1.03345
 70 O     0.95806   -1.61958    1.05330
 71 O     0.00411   -0.40860    0.24085
 72 N    -0.29116    3.77333    0.48185
 73 N     0.04863   -2.57058    0.14361
 74 O     0.11670   -0.98036   -0.67487

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.314522    1.978189   24.791712    ( 0.0000,  0.0000,  0.0000)
  73 N      3.314995    0.960887   25.254811    ( 0.0000,  0.0000,  0.0000)
  74 O      3.277248    3.186087   24.603700    ( 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  22:20:15  -3.52   +inf  -615.229217    2      1      
iter:   2  22:22:52  -4.18  -4.08  -615.231306    2      1      
iter:   3  22:25:29  -4.24  -4.16  -615.222715    3      1      
iter:   4  22:28:06  -4.47  -3.97  -615.230653    2      1      
iter:   5  22:30:44  -5.13  -4.42  -615.229713    2      1      
iter:   6  22:33:20  -5.40  -4.52  -615.229821    2      1      
iter:   7  22:35:57  -5.34  -4.59  -615.230087    2      1      
iter:   8  22:38:33  -6.00  -4.91  -615.230140    2      1      
iter:   9  22:41:10  -6.19  -4.85  -615.230179    2      1      
iter:  10  22:43:45  -6.62  -4.90  -615.230275    2      1      
iter:  11  22:46:18  -6.70  -4.95  -615.229448    2      1      
iter:  12  22:48:56  -7.24  -4.91  -615.229830    2      1      
iter:  13  22:51:33  -7.03  -5.04  -615.229913    2      1      
iter:  14  22:54:10  -7.25  -5.25  -615.229970    2      1      
iter:  15  22:56:47  -7.72  -5.31  -615.229922    2      1      

Converged after 15 iterations.

Dipole moment: (-48.277480, -52.141838, 1.156871) |e|*Ang

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

Kinetic:       +654.615157
Potential:     -811.338142
External:        +0.000000
XC:            -490.015586
Entropy (-ST):   -0.281568
Local:          +31.649434
--------------------------
Free energy:   -615.370706
Extrapolated:  -615.229922

Fermi level: -5.65323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.87046    0.19950
  0   295     -5.85360    0.19582
  0   296     -5.50840    0.04228
  0   297     -5.26582    0.00452

  1   294     -5.91822    0.41511
  1   295     -5.87780    0.40190
  1   296     -5.48798    0.07146
  1   297     -5.25554    0.00818



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00795
  1 Ti   -0.00011    0.00537   -3.12424
  2 Ti    0.00011   -0.00189    3.25292
  3 O    -2.38311   -0.00034   -1.01910
  4 O     2.38288   -0.00036   -1.01905
  5 O    -0.00010   -0.00226    0.81238
  6 O    -0.00038    0.00626   -1.86637
  7 Ti    0.00322    0.00351    2.30840
  8 Ti   -0.00194    0.07331   -0.78994
  9 O    -0.74624    0.00325   -0.01848
 10 O     0.74057    0.01002   -0.02966
 11 O    -0.01065    0.03019   -1.03611
 12 O    -0.00207   -0.06442    0.64828
 13 Ti   -0.00075    0.00734   -1.03200
 14 Ti    0.00031   -0.06104   -1.13386
 15 O    -0.03252   -0.02782    0.22916
 16 O     0.03881   -0.01600    0.21689
 17 O     0.00931    0.04344    1.41541
 18 O     0.01188    0.11927    1.27730
 19 Ti    0.00276   -0.08519   -1.12469
 20 Ti   -0.00230   -1.38612   -2.02595
 21 O    -0.29518    0.06563    0.27504
 22 O     0.29360    0.07263    0.25494
 23 O    -0.01276    0.39527    0.38417
 24 O     0.00001    0.00208    2.00940
 25 Ti   -0.00001   -0.01346   -3.11758
 26 Ti    0.00013   -0.00029    3.24940
 27 O    -2.38205    0.00153   -1.01819
 28 O     2.38183    0.00156   -1.01819
 29 O    -0.00067    0.00852    0.83829
 30 O    -0.00038    0.00451   -1.86295
 31 Ti    0.00204    0.00290    2.32324
 32 Ti   -0.00367   -0.02767   -0.82771
 33 O    -0.78922    0.03212    0.01356
 34 O     0.78585    0.02903    0.00676
 35 O    -0.01174    0.04119   -1.01358
 36 O    -0.00077   -0.01053    0.75532
 37 Ti   -0.00260    0.08415   -1.03760
 38 Ti    0.00156    0.01444   -1.22301
 39 O     0.01167   -0.00765    0.20936
 40 O     0.00124   -0.00563    0.20792
 41 O    -0.00259   -0.01085    1.00575
 42 O    -0.00327   -0.04038    1.37630
 43 Ti    0.00889   -0.50050   -1.36223
 44 Ti    0.00131   -0.14169   -2.81258
 45 O    -0.86400    1.46002    0.97501
 46 O     0.86803    1.47215    0.97902
 47 O     0.01153   -0.00122    0.83152
 48 O     0.00006   -0.00198    2.00962
 49 Ti   -0.00017    0.00583   -3.12399
 50 Ti    0.00014    0.00286    3.25231
 51 O    -2.38157   -0.00101   -1.01797
 52 O     2.38133   -0.00097   -1.01786
 53 O    -0.00123    0.01265    0.83595
 54 O    -0.00043   -0.00299   -1.86573
 55 Ti    0.00543   -0.00043    2.32259
 56 Ti   -0.00417   -0.04539   -0.81786
 57 O    -0.79662    0.02308    0.02527
 58 O     0.79013    0.02026    0.01081
 59 O    -0.00870    0.04851   -1.03984
 60 O     0.00411    0.03796    0.63683
 61 Ti   -0.00964   -0.07737   -1.05233
 62 Ti   -0.00576    0.05877   -1.14166
 63 O    -0.00396   -0.02424    0.21617
 64 O     0.01030   -0.00728    0.20388
 65 O     0.01083   -0.03679    1.41192
 66 O     0.00084   -0.17630    1.26928
 67 Ti    0.00795    0.67958   -1.26496
 68 Ti    0.02525    1.33584   -1.57265
 69 O    -0.96344   -1.58955    1.03298
 70 O     0.95824   -1.61960    1.05282
 71 O     0.00408   -0.40853    0.23915
 72 N    -0.30670    3.51291    0.63962
 73 N     0.04891   -2.48418    0.05938
 74 O     0.11777   -0.81440   -0.74944

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.316200    1.976676   24.789731    ( 0.0000,  0.0000,  0.0000)
  73 N      3.313807    0.960461   25.257900    ( 0.0000,  0.0000,  0.0000)
  74 O      3.279766    3.184118   24.610906    ( 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  23:47:52  -3.50   +inf  -615.214872    3      1      
iter:   2  23:50:29  -4.17  -3.92  -615.227864    2      1      
iter:   3  23:53:07  -4.52  -3.91  -615.217795    3      1      
iter:   4  23:55:43  -4.40  -4.14  -615.219616    2      1      
iter:   5  23:58:20  -5.11  -4.44  -615.220455    2      1      
iter:   6  00:00:58  -5.40  -4.51  -615.220407    2      1      
iter:   7  00:03:33  -5.30  -4.51  -615.220271    2      1      
iter:   8  00:06:05  -5.95  -4.87  -615.220288    2      1      
iter:   9  00:08:42  -6.40  -4.95  -615.220253    2      1      
iter:  10  00:11:19  -6.66  -5.05  -615.219853    2      1      
iter:  11  00:13:56  -7.03  -5.25  -615.220301    2      1      
iter:  12  00:16:34  -7.47  -5.19  -615.219994    2      1      

Converged after 12 iterations.

Dipole moment: (-48.277284, -52.141370, 1.152579) |e|*Ang

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

Kinetic:       +654.660995
Potential:     -811.367759
External:        +0.000000
XC:            -490.023167
Entropy (-ST):   -0.281698
Local:          +31.650786
--------------------------
Free energy:   -615.360843
Extrapolated:  -615.219994

Fermi level: -5.65708

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.87421    0.19947
  0   295     -5.85718    0.19576
  0   296     -5.51240    0.04233
  0   297     -5.26946    0.00451

  1   294     -5.92213    0.41513
  1   295     -5.88147    0.40183
  1   296     -5.49201    0.07156
  1   297     -5.25919    0.00816



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00826
  1 Ti   -0.00011    0.00537   -3.12329
  2 Ti    0.00011   -0.00188    3.25348
  3 O    -2.38308   -0.00034   -1.01867
  4 O     2.38285   -0.00036   -1.01862
  5 O    -0.00010   -0.00225    0.81257
  6 O    -0.00038    0.00628   -1.86644
  7 Ti    0.00323    0.00354    2.30910
  8 Ti   -0.00194    0.07335   -0.78946
  9 O    -0.74622    0.00326   -0.01845
 10 O     0.74056    0.01003   -0.02963
 11 O    -0.01065    0.03022   -1.03627
 12 O    -0.00207   -0.06430    0.64791
 13 Ti   -0.00075    0.00721   -1.03198
 14 Ti    0.00030   -0.06118   -1.13402
 15 O    -0.03257   -0.02772    0.22875
 16 O     0.03886   -0.01589    0.21648
 17 O     0.00930    0.04370    1.41533
 18 O     0.01189    0.11970    1.27677
 19 Ti    0.00286   -0.08581   -1.12376
 20 Ti   -0.00226   -1.38885   -2.02610
 21 O    -0.29526    0.06609    0.27423
 22 O     0.29371    0.07304    0.25403
 23 O    -0.01275    0.39635    0.38310
 24 O     0.00001    0.00208    2.00970
 25 Ti   -0.00001   -0.01346   -3.11661
 26 Ti    0.00013   -0.00029    3.24997
 27 O    -2.38202    0.00153   -1.01776
 28 O     2.38180    0.00157   -1.01776
 29 O    -0.00067    0.00851    0.83851
 30 O    -0.00038    0.00451   -1.86301
 31 Ti    0.00204    0.00290    2.32397
 32 Ti   -0.00367   -0.02770   -0.82723
 33 O    -0.78919    0.03212    0.01358
 34 O     0.78582    0.02903    0.00678
 35 O    -0.01173    0.04117   -1.01370
 36 O    -0.00077   -0.01060    0.75499
 37 Ti   -0.00259    0.08424   -1.03780
 38 Ti    0.00156    0.01451   -1.22329
 39 O     0.01171   -0.00761    0.20898
 40 O     0.00120   -0.00558    0.20753
 41 O    -0.00260   -0.01107    1.00570
 42 O    -0.00326   -0.04071    1.37585
 43 Ti    0.00879   -0.50121   -1.36148
 44 Ti    0.00149   -0.13730   -2.81299
 45 O    -0.86504    1.46052    0.97719
 46 O     0.86918    1.47290    0.98213
 47 O     0.01173   -0.00186    0.83122
 48 O     0.00006   -0.00198    2.00992
 49 Ti   -0.00017    0.00582   -3.12302
 50 Ti    0.00014    0.00286    3.25287
 51 O    -2.38155   -0.00101   -1.01755
 52 O     2.38130   -0.00098   -1.01744
 53 O    -0.00123    0.01265    0.83613
 54 O    -0.00043   -0.00301   -1.86581
 55 Ti    0.00543   -0.00046    2.32329
 56 Ti   -0.00418   -0.04540   -0.81740
 57 O    -0.79660    0.02307    0.02529
 58 O     0.79010    0.02025    0.01083
 59 O    -0.00869    0.04850   -1.04005
 60 O     0.00411    0.03791    0.63641
 61 Ti   -0.00963   -0.07729   -1.05229
 62 Ti   -0.00576    0.05882   -1.14153
 63 O    -0.00398   -0.02439    0.21572
 64 O     0.01032   -0.00743    0.20343
 65 O     0.01083   -0.03685    1.41122
 66 O     0.00084   -0.17641    1.26862
 67 Ti    0.00795    0.68090   -1.26432
 68 Ti    0.02521    1.33640   -1.57191
 69 O    -0.96346   -1.59023    1.03276
 70 O     0.95828   -1.62025    1.05254
 71 O     0.00404   -0.40921    0.23820
 72 N    -0.32185    3.29698    0.77868
 73 N     0.05226   -2.43021   -0.03483
 74 O     0.11658   -0.66786   -0.83752

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.317391    1.974384   24.788006    ( 0.0000,  0.0000,  0.0000)
  73 N      3.312631    0.959294   25.260019    ( 0.0000,  0.0000,  0.0000)
  74 O      3.281954    3.181828   24.618422    ( 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  00:55:16  -3.51   +inf  -615.205324    3      1      
iter:   2  00:57:53  -4.21  -4.03  -615.213485    2      1      
iter:   3  01:00:30  -4.57  -4.04  -615.205592    2      1      
iter:   4  01:03:07  -4.48  -4.15  -615.208857    2      1      
iter:   5  01:05:44  -5.19  -4.48  -615.208332    2      1      
iter:   6  01:08:23  -5.48  -4.57  -615.208109    2      1      
iter:   7  01:11:01  -5.41  -4.54  -615.208377    2      1      
iter:   8  01:13:39  -5.95  -5.01  -615.209309    2      1      
iter:   9  01:16:13  -6.37  -4.86  -615.208218    2      1      
iter:  10  01:18:50  -6.80  -5.07  -615.208524    2      1      
iter:  11  01:21:28  -7.06  -5.19  -615.208575    2      1      
iter:  12  01:24:07  -7.10  -5.27  -615.208475    2      1      
iter:  13  01:26:45  -7.73  -5.44  -615.208476    2      1      

Converged after 13 iterations.

Dipole moment: (-48.277237, -52.144432, 1.148754) |e|*Ang

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

Kinetic:       +654.739974
Potential:     -811.423417
External:        +0.000000
XC:            -490.035089
Entropy (-ST):   -0.281777
Local:          +31.650945
--------------------------
Free energy:   -615.349364
Extrapolated:  -615.208476

Fermi level: -5.66084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.87793    0.19947
  0   295     -5.86105    0.19578
  0   296     -5.51630    0.04238
  0   297     -5.27286    0.00450

  1   294     -5.92572    0.41508
  1   295     -5.88527    0.40185
  1   296     -5.49593    0.07166
  1   297     -5.26260    0.00813



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00798
  1 Ti   -0.00011    0.00537   -3.12419
  2 Ti    0.00011   -0.00188    3.25259
  3 O    -2.38299   -0.00034   -1.01897
  4 O     2.38277   -0.00036   -1.01892
  5 O    -0.00010   -0.00225    0.81252
  6 O    -0.00038    0.00628   -1.86614
  7 Ti    0.00322    0.00353    2.30864
  8 Ti   -0.00194    0.07334   -0.78965
  9 O    -0.74620    0.00326   -0.01852
 10 O     0.74053    0.01003   -0.02970
 11 O    -0.01065    0.03022   -1.03628
 12 O    -0.00207   -0.06426    0.64794
 13 Ti   -0.00075    0.00699   -1.03159
 14 Ti    0.00030   -0.06122   -1.13336
 15 O    -0.03256   -0.02768    0.22887
 16 O     0.03885   -0.01585    0.21661
 17 O     0.00929    0.04381    1.41553
 18 O     0.01191    0.11990    1.27660
 19 Ti    0.00295   -0.08615   -1.12216
 20 Ti   -0.00221   -1.39112   -2.02626
 21 O    -0.29547    0.06636    0.27438
 22 O     0.29392    0.07330    0.25413
 23 O    -0.01279    0.39684    0.38276
 24 O     0.00001    0.00208    2.00943
 25 Ti   -0.00001   -0.01347   -3.11751
 26 Ti    0.00013   -0.00030    3.24907
 27 O    -2.38193    0.00153   -1.01805
 28 O     2.38171    0.00156   -1.01805
 29 O    -0.00067    0.00851    0.83844
 30 O    -0.00038    0.00450   -1.86271
 31 Ti    0.00204    0.00290    2.32351
 32 Ti   -0.00367   -0.02769   -0.82742
 33 O    -0.78916    0.03213    0.01352
 34 O     0.78579    0.02903    0.00671
 35 O    -0.01173    0.04116   -1.01372
 36 O    -0.00077   -0.01064    0.75498
 37 Ti   -0.00259    0.08423   -1.03762
 38 Ti    0.00155    0.01458   -1.22263
 39 O     0.01173   -0.00760    0.20915
 40 O     0.00118   -0.00558    0.20770
 41 O    -0.00261   -0.01122    1.00551
 42 O    -0.00325   -0.04090    1.37570
 43 Ti    0.00860   -0.50154   -1.36025
 44 Ti    0.00188   -0.13186   -2.81543
 45 O    -0.86573    1.46048    0.97921
 46 O     0.86995    1.47300    0.98471
 47 O     0.01179   -0.00220    0.83122
 48 O     0.00006   -0.00198    2.00964
 49 Ti   -0.00017    0.00583   -3.12393
 50 Ti    0.00014    0.00286    3.25197
 51 O    -2.38145   -0.00101   -1.01784
 52 O     2.38121   -0.00098   -1.01773
 53 O    -0.00123    0.01265    0.83607
 54 O    -0.00043   -0.00300   -1.86551
 55 Ti    0.00543   -0.00045    2.32285
 56 Ti   -0.00417   -0.04540   -0.81758
 57 O    -0.79657    0.02307    0.02523
 58 O     0.79008    0.02025    0.01077
 59 O    -0.00870    0.04850   -1.04006
 60 O     0.00411    0.03790    0.63643
 61 Ti   -0.00964   -0.07702   -1.05183
 62 Ti   -0.00576    0.05879   -1.14075
 63 O    -0.00399   -0.02443    0.21586
 64 O     0.01033   -0.00747    0.20357
 65 O     0.01084   -0.03686    1.41096
 66 O     0.00084   -0.17640    1.26829
 67 Ti    0.00794    0.68148   -1.26298
 68 Ti    0.02515    1.33665   -1.57065
 69 O    -0.96359   -1.59034    1.03310
 70 O     0.95841   -1.62033    1.05287
 71 O     0.00403   -0.40930    0.23780
 72 N    -0.31857    3.17572    0.88673
 73 N     0.05552   -2.42486   -0.07932
 74 O     0.12363   -0.55369   -0.93489

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.318860    1.971875   24.786294    ( 0.0000,  0.0000,  0.0000)
  73 N      3.311547    0.957876   25.262697    ( 0.0000,  0.0000,  0.0000)
  74 O      3.283970    3.178401   24.625129    ( 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  01:57:25  -3.50   +inf  -615.198901    3      1      
iter:   2  02:00:02  -4.23  -4.08  -615.195810    2      1      
iter:   3  02:02:34  -4.29  -4.11  -615.206296    2      1      
iter:   4  02:05:11  -4.45  -3.93  -615.196986    3      1      
iter:   5  02:07:48  -5.23  -4.49  -615.196729    2      1      
iter:   6  02:10:26  -5.48  -4.52  -615.196794    2      1      
iter:   7  02:13:05  -5.44  -4.64  -615.197028    2      1      
iter:   8  02:15:41  -6.14  -4.94  -615.196961    2      1      
iter:   9  02:18:18  -6.58  -4.96  -615.197535    2      1      
iter:  10  02:20:55  -6.86  -5.10  -615.196707    2      1      
iter:  11  02:23:29  -7.02  -5.09  -615.197211    2      1      
iter:  12  02:26:06  -7.50  -5.24  -615.197156    2      1      

Converged after 12 iterations.

Dipole moment: (-48.277059, -52.147397, 1.144686) |e|*Ang

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

Kinetic:       +654.852827
Potential:     -811.502950
External:        +0.000000
XC:            -490.056394
Entropy (-ST):   -0.281827
Local:          +31.650276
--------------------------
Free energy:   -615.338069
Extrapolated:  -615.197156

Fermi level: -5.66447

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.88149    0.19945
  0   295     -5.86452    0.19575
  0   296     -5.52007    0.04243
  0   297     -5.27605    0.00448

  1   294     -5.92936    0.41509
  1   295     -5.88878    0.40180
  1   296     -5.49973    0.07176
  1   297     -5.26580    0.00810



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00834
  1 Ti   -0.00011    0.00538   -3.12351
  2 Ti    0.00011   -0.00188    3.25295
  3 O    -2.38289   -0.00034   -1.01881
  4 O     2.38267   -0.00036   -1.01875
  5 O    -0.00010   -0.00224    0.81265
  6 O    -0.00038    0.00629   -1.86627
  7 Ti    0.00322    0.00355    2.30886
  8 Ti   -0.00194    0.07340   -0.78934
  9 O    -0.74618    0.00328   -0.01856
 10 O     0.74051    0.01005   -0.02973
 11 O    -0.01065    0.03025   -1.03639
 12 O    -0.00207   -0.06418    0.64776
 13 Ti   -0.00076    0.00689   -1.03170
 14 Ti    0.00030   -0.06108   -1.13329
 15 O    -0.03254   -0.02759    0.22857
 16 O     0.03883   -0.01576    0.21631
 17 O     0.00929    0.04410    1.41538
 18 O     0.01192    0.12037    1.27614
 19 Ti    0.00305   -0.08600   -1.12148
 20 Ti   -0.00223   -1.39277   -2.02595
 21 O    -0.29573    0.06692    0.27380
 22 O     0.29420    0.07385    0.25345
 23 O    -0.01278    0.39815    0.38145
 24 O     0.00001    0.00208    2.00980
 25 Ti   -0.00001   -0.01347   -3.11682
 26 Ti    0.00013   -0.00030    3.24944
 27 O    -2.38183    0.00153   -1.01788
 28 O     2.38161    0.00157   -1.01789
 29 O    -0.00067    0.00851    0.83857
 30 O    -0.00038    0.00450   -1.86285
 31 Ti    0.00204    0.00292    2.32378
 32 Ti   -0.00367   -0.02772   -0.82707
 33 O    -0.78915    0.03213    0.01352
 34 O     0.78577    0.02904    0.00671
 35 O    -0.01173    0.04114   -1.01380
 36 O    -0.00077   -0.01070    0.75478
 37 Ti   -0.00258    0.08433   -1.03779
 38 Ti    0.00155    0.01454   -1.22255
 39 O     0.01176   -0.00758    0.20897
 40 O     0.00115   -0.00556    0.20751
 41 O    -0.00261   -0.01142    1.00528
 42 O    -0.00323   -0.04120    1.37553
 43 Ti    0.00863   -0.50177   -1.35944
 44 Ti    0.00197   -0.12814   -2.81688
 45 O    -0.86693    1.46085    0.98181
 46 O     0.87121    1.47359    0.98796
 47 O     0.01204   -0.00304    0.83096
 48 O     0.00006   -0.00199    2.01000
 49 Ti   -0.00017    0.00582   -3.12324
 50 Ti    0.00014    0.00285    3.25234
 51 O    -2.38136   -0.00101   -1.01768
 52 O     2.38111   -0.00098   -1.01757
 53 O    -0.00123    0.01264    0.83620
 54 O    -0.00043   -0.00301   -1.86564
 55 Ti    0.00543   -0.00049    2.32309
 56 Ti   -0.00418   -0.04543   -0.81730
 57 O    -0.79655    0.02305    0.02521
 58 O     0.79006    0.02023    0.01074
 59 O    -0.00870    0.04849   -1.04021
 60 O     0.00411    0.03787    0.63619
 61 Ti   -0.00964   -0.07699   -1.05188
 62 Ti   -0.00576    0.05867   -1.14063
 63 O    -0.00399   -0.02454    0.21559
 64 O     0.01033   -0.00759    0.20330
 65 O     0.01084   -0.03692    1.41039
 66 O     0.00083   -0.17652    1.26754
 67 Ti    0.00799    0.68153   -1.26250
 68 Ti    0.02510    1.33702   -1.57018
 69 O    -0.96344   -1.59069    1.03310
 70 O     0.95827   -1.62074    1.05290
 71 O     0.00400   -0.40973    0.23626
 72 N    -0.32863    2.95889    1.01355
 73 N     0.06416   -2.37265   -0.16516
 74 O     0.13095   -0.40342   -1.01159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.319408    1.968451   24.784707    ( 0.0000,  0.0000,  0.0000)
  73 N      3.310424    0.955202   25.264229    ( 0.0000,  0.0000,  0.0000)
  74 O      3.285041    3.173639   24.631271    ( 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  02:59:23  -3.49   +inf  -615.193990    3      1      
iter:   2  03:02:01  -4.26  -3.82  -615.180130    3      1      
iter:   3  03:04:38  -4.61  -3.82  -615.193569    3      1      
iter:   4  03:07:16  -4.30  -3.92  -615.187443    2      1      
iter:   5  03:09:50  -5.19  -4.35  -615.186658    2      1      
iter:   6  03:12:27  -5.51  -4.50  -615.186491    2      1      
iter:   7  03:15:04  -5.26  -4.48  -615.186615    3      1      
iter:   8  03:17:41  -5.85  -4.75  -615.186594    2      1      
iter:   9  03:20:19  -6.47  -4.89  -615.186566    2      1      
iter:  10  03:22:56  -6.60  -4.96  -615.187464    2      1      
iter:  11  03:25:33  -7.22  -5.00  -615.186832    2      1      
iter:  12  03:28:10  -7.37  -5.24  -615.186938    2      1      
iter:  13  03:30:47  -7.58  -5.31  -615.186881    2      1      

Converged after 13 iterations.

Dipole moment: (-48.277114, -52.154726, 1.139531) |e|*Ang

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

Kinetic:       +654.999707
Potential:     -811.607574
External:        +0.000000
XC:            -490.088799
Entropy (-ST):   -0.281990
Local:          +31.650780
--------------------------
Free energy:   -615.327876
Extrapolated:  -615.186881

Fermi level: -5.66948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.88638    0.19943
  0   295     -5.86945    0.19573
  0   296     -5.52532    0.04251
  0   297     -5.28053    0.00445

  1   294     -5.93421    0.41504
  1   295     -5.89370    0.40177
  1   296     -5.50503    0.07194
  1   297     -5.27029    0.00806



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00777
  1 Ti   -0.00011    0.00537   -3.12422
  2 Ti    0.00011   -0.00188    3.25233
  3 O    -2.38281   -0.00034   -1.01903
  4 O     2.38259   -0.00036   -1.01897
  5 O    -0.00010   -0.00225    0.81240
  6 O    -0.00038    0.00627   -1.86623
  7 Ti    0.00322    0.00354    2.30872
  8 Ti   -0.00194    0.07340   -0.78923
  9 O    -0.74614    0.00326   -0.01863
 10 O     0.74048    0.01003   -0.02981
 11 O    -0.01065    0.03023   -1.03652
 12 O    -0.00207   -0.06416    0.64756
 13 Ti   -0.00076    0.00673   -1.03111
 14 Ti    0.00030   -0.06105   -1.13244
 15 O    -0.03245   -0.02756    0.22867
 16 O     0.03874   -0.01573    0.21641
 17 O     0.00929    0.04418    1.41536
 18 O     0.01194    0.12050    1.27580
 19 Ti    0.00314   -0.08626   -1.11925
 20 Ti   -0.00222   -1.39504   -2.02546
 21 O    -0.29605    0.06715    0.27402
 22 O     0.29450    0.07410    0.25372
 23 O    -0.01274    0.39869    0.38131
 24 O     0.00000    0.00208    2.00922
 25 Ti   -0.00001   -0.01348   -3.11753
 26 Ti    0.00013   -0.00030    3.24882
 27 O    -2.38175    0.00153   -1.01811
 28 O     2.38153    0.00156   -1.01811
 29 O    -0.00067    0.00851    0.83828
 30 O    -0.00038    0.00450   -1.86279
 31 Ti    0.00204    0.00291    2.32366
 32 Ti   -0.00367   -0.02772   -0.82695
 33 O    -0.78911    0.03211    0.01343
 34 O     0.78574    0.02902    0.00663
 35 O    -0.01173    0.04115   -1.01395
 36 O    -0.00077   -0.01073    0.75452
 37 Ti   -0.00258    0.08432   -1.03734
 38 Ti    0.00155    0.01456   -1.22171
 39 O     0.01177   -0.00758    0.20909
 40 O     0.00113   -0.00555    0.20763
 41 O    -0.00261   -0.01155    1.00502
 42 O    -0.00323   -0.04128    1.37517
 43 Ti    0.00852   -0.50251   -1.35789
 44 Ti    0.00220   -0.12236   -2.82201
 45 O    -0.86764    1.46089    0.98415
 46 O     0.87192    1.47365    0.99051
 47 O     0.01205   -0.00337    0.83136
 48 O     0.00006   -0.00198    2.00943
 49 Ti   -0.00017    0.00583   -3.12395
 50 Ti    0.00014    0.00286    3.25172
 51 O    -2.38128   -0.00101   -1.01790
 52 O     2.38103   -0.00097   -1.01779
 53 O    -0.00123    0.01265    0.83595
 54 O    -0.00043   -0.00299   -1.86560
 55 Ti    0.00543   -0.00048    2.32296
 56 Ti   -0.00418   -0.04543   -0.81719
 57 O    -0.79652    0.02308    0.02513
 58 O     0.79002    0.02026    0.01066
 59 O    -0.00870    0.04850   -1.04034
 60 O     0.00411    0.03788    0.63599
 61 Ti   -0.00964   -0.07677   -1.05122
 62 Ti   -0.00576    0.05862   -1.13969
 63 O    -0.00399   -0.02458    0.21572
 64 O     0.01032   -0.00762    0.20343
 65 O     0.01085   -0.03692    1.40998
 66 O     0.00083   -0.17655    1.26699
 67 Ti    0.00799    0.68243   -1.26095
 68 Ti    0.02508    1.33763   -1.56840
 69 O    -0.96363   -1.59090    1.03360
 70 O     0.95844   -1.62093    1.05339
 71 O     0.00403   -0.40984    0.23596
 72 N    -0.31903    2.80098    1.13173
 73 N     0.07509   -2.35823   -0.20340
 74 O     0.13482   -0.28946   -1.04487

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.320417    1.964703   24.783478    ( 0.0000,  0.0000,  0.0000)
  73 N      3.309548    0.952115   25.265798    ( 0.0000,  0.0000,  0.0000)
  74 O      3.286269    3.168641   24.638413    ( 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  04:01:25  -3.43   +inf  -615.183707    3      1      
iter:   2  04:04:03  -4.20  -3.79  -615.166893    3      1      
iter:   3  04:06:41  -4.58  -3.77  -615.181357    3      1      
iter:   4  04:09:18  -4.27  -3.94  -615.175582    2      1      
iter:   5  04:11:55  -5.15  -4.39  -615.175294    2      1      
iter:   6  04:14:30  -5.47  -4.52  -615.174995    2      1      
iter:   7  04:17:02  -5.28  -4.51  -615.175051    3      1      
iter:   8  04:19:39  -5.97  -4.76  -615.174861    2      1      
iter:   9  04:22:16  -6.34  -4.84  -615.176147    2      1      
iter:  10  04:24:53  -6.76  -4.84  -615.175109    2      1      
iter:  11  04:27:32  -7.08  -5.03  -615.175434    2      1      
iter:  12  04:30:09  -6.94  -5.26  -615.175276    2      1      
iter:  13  04:32:45  -7.66  -5.33  -615.175299    1      1      

Converged after 13 iterations.

Dipole moment: (-48.277029, -52.164060, 1.134649) |e|*Ang

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

Kinetic:       +655.173573
Potential:     -811.733842
External:        +0.000000
XC:            -490.123354
Entropy (-ST):   -0.282124
Local:          +31.649386
--------------------------
Free energy:   -615.316361
Extrapolated:  -615.175299

Fermi level: -5.67404

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.89082    0.19940
  0   295     -5.87380    0.19568
  0   296     -5.53015    0.04260
  0   297     -5.28450    0.00443

  1   294     -5.93872    0.41503
  1   295     -5.89810    0.40170
  1   296     -5.50991    0.07213
  1   297     -5.27426    0.00801



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00783
  1 Ti   -0.00011    0.00537   -3.12393
  2 Ti    0.00011   -0.00188    3.25228
  3 O    -2.38277   -0.00034   -1.01895
  4 O     2.38254   -0.00036   -1.01889
  5 O    -0.00010   -0.00225    0.81241
  6 O    -0.00038    0.00627   -1.86627
  7 Ti    0.00322    0.00353    2.30898
  8 Ti   -0.00194    0.07339   -0.78882
  9 O    -0.74612    0.00326   -0.01864
 10 O     0.74045    0.01003   -0.02982
 11 O    -0.01065    0.03023   -1.03671
 12 O    -0.00207   -0.06411    0.64720
 13 Ti   -0.00076    0.00654   -1.03077
 14 Ti    0.00030   -0.06132   -1.13206
 15 O    -0.03239   -0.02753    0.22850
 16 O     0.03868   -0.01570    0.21624
 17 O     0.00929    0.04421    1.41522
 18 O     0.01194    0.12067    1.27514
 19 Ti    0.00318   -0.08705   -1.11771
 20 Ti   -0.00223   -1.39765   -2.02545
 21 O    -0.29619    0.06738    0.27336
 22 O     0.29465    0.07429    0.25296
 23 O    -0.01285    0.39944    0.38030
 24 O     0.00000    0.00208    2.00928
 25 Ti   -0.00001   -0.01348   -3.11724
 26 Ti    0.00013   -0.00030    3.24877
 27 O    -2.38171    0.00153   -1.01803
 28 O     2.38149    0.00156   -1.01803
 29 O    -0.00067    0.00851    0.83829
 30 O    -0.00038    0.00450   -1.86284
 31 Ti    0.00204    0.00292    2.32388
 32 Ti   -0.00367   -0.02770   -0.82650
 33 O    -0.78908    0.03211    0.01341
 34 O     0.78571    0.02902    0.00660
 35 O    -0.01173    0.04114   -1.01413
 36 O    -0.00077   -0.01078    0.75408
 37 Ti   -0.00258    0.08428   -1.03738
 38 Ti    0.00155    0.01476   -1.22149
 39 O     0.01184   -0.00759    0.20889
 40 O     0.00107   -0.00556    0.20744
 41 O    -0.00262   -0.01167    1.00446
 42 O    -0.00322   -0.04140    1.37453
 43 Ti    0.00846   -0.50337   -1.35665
 44 Ti    0.00233   -0.11705   -2.82498
 45 O    -0.86858    1.46136    0.98607
 46 O     0.87290    1.47422    0.99264
 47 O     0.01210   -0.00378    0.83131
 48 O     0.00006   -0.00198    2.00949
 49 Ti   -0.00017    0.00583   -3.12366
 50 Ti    0.00014    0.00285    3.25166
 51 O    -2.38123   -0.00101   -1.01782
 52 O     2.38099   -0.00097   -1.01771
 53 O    -0.00123    0.01265    0.83595
 54 O    -0.00043   -0.00299   -1.86564
 55 Ti    0.00543   -0.00048    2.32321
 56 Ti   -0.00418   -0.04544   -0.81676
 57 O    -0.79649    0.02308    0.02512
 58 O     0.79000    0.02026    0.01065
 59 O    -0.00870    0.04850   -1.04054
 60 O     0.00411    0.03785    0.63560
 61 Ti   -0.00964   -0.07653   -1.05091
 62 Ti   -0.00576    0.05868   -1.13901
 63 O    -0.00396   -0.02458    0.21553
 64 O     0.01029   -0.00763    0.20324
 65 O     0.01085   -0.03695    1.40938
 66 O     0.00083   -0.17654    1.26640
 67 Ti    0.00798    0.68403   -1.25966
 68 Ti    0.02504    1.33811   -1.56719
 69 O    -0.96383   -1.59132    1.03360
 70 O     0.95863   -1.62135    1.05338
 71 O     0.00400   -0.41027    0.23494
 72 N    -0.32221    2.61471    1.25834
 73 N     0.09374   -2.33560   -0.24913
 74 O     0.13983   -0.14198   -1.10793

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.320945    1.959828   24.782615    ( 0.0000,  0.0000,  0.0000)
  73 N      3.308942    0.947453   25.266954    ( 0.0000,  0.0000,  0.0000)
  74 O      3.286694    3.162353   24.645742    ( 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  05:00:55  -3.34   +inf  -615.174878    3      1      
iter:   2  05:03:31  -4.12  -3.72  -615.153883    3      1      
iter:   3  05:06:09  -4.54  -3.69  -615.171057    3      1      
iter:   4  05:08:46  -4.18  -3.89  -615.164402    2      1      
iter:   5  05:11:24  -5.10  -4.35  -615.164244    2      1      
iter:   6  05:14:01  -5.42  -4.50  -615.163804    2      1      
iter:   7  05:16:38  -5.21  -4.48  -615.163855    3      1      
iter:   8  05:19:10  -5.92  -4.72  -615.163619    2      1      
iter:   9  05:21:47  -6.21  -4.80  -615.164866    2      1      
iter:  10  05:24:25  -6.88  -4.84  -615.163954    2      1      
iter:  11  05:27:03  -6.95  -4.99  -615.164313    2      1      
iter:  12  05:29:40  -6.83  -5.22  -615.164152    2      1      
iter:  13  05:32:17  -7.59  -5.30  -615.164165    2      1      

Converged after 13 iterations.

Dipole moment: (-48.277002, -52.179065, 1.129447) |e|*Ang

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

Kinetic:       +655.344400
Potential:     -811.857633
External:        +0.000000
XC:            -490.157676
Entropy (-ST):   -0.282205
Local:          +31.647847
--------------------------
Free energy:   -615.305268
Extrapolated:  -615.164165

Fermi level: -5.67889

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.89555    0.19938
  0   295     -5.87847    0.19563
  0   296     -5.53527    0.04270
  0   297     -5.28853    0.00439

  1   294     -5.94350    0.41501
  1   295     -5.90281    0.40165
  1   296     -5.51510    0.07234
  1   297     -5.27829    0.00795



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00795
  1 Ti   -0.00011    0.00538   -3.12378
  2 Ti    0.00011   -0.00188    3.25223
  3 O    -2.38268   -0.00034   -1.01896
  4 O     2.38245   -0.00036   -1.01891
  5 O    -0.00010   -0.00224    0.81222
  6 O    -0.00038    0.00628   -1.86638
  7 Ti    0.00322    0.00353    2.30902
  8 Ti   -0.00194    0.07340   -0.78845
  9 O    -0.74608    0.00326   -0.01874
 10 O     0.74042    0.01003   -0.02991
 11 O    -0.01065    0.03023   -1.03696
 12 O    -0.00207   -0.06406    0.64677
 13 Ti   -0.00076    0.00637   -1.03024
 14 Ti    0.00030   -0.06134   -1.13125
 15 O    -0.03231   -0.02747    0.22832
 16 O     0.03860   -0.01564    0.21606
 17 O     0.00929    0.04436    1.41501
 18 O     0.01194    0.12096    1.27448
 19 Ti    0.00324   -0.08729   -1.11657
 20 Ti   -0.00229   -1.39971   -2.02517
 21 O    -0.29641    0.06764    0.27247
 22 O     0.29487    0.07457    0.25207
 23 O    -0.01282    0.40031    0.37880
 24 O     0.00000    0.00208    2.00941
 25 Ti   -0.00001   -0.01348   -3.11709
 26 Ti    0.00013   -0.00030    3.24872
 27 O    -2.38162    0.00153   -1.01804
 28 O     2.38139    0.00156   -1.01805
 29 O    -0.00067    0.00851    0.83808
 30 O    -0.00038    0.00450   -1.86295
 31 Ti    0.00204    0.00292    2.32392
 32 Ti   -0.00367   -0.02770   -0.82610
 33 O    -0.78905    0.03211    0.01330
 34 O     0.78568    0.02902    0.00650
 35 O    -0.01173    0.04113   -1.01438
 36 O    -0.00077   -0.01083    0.75358
 37 Ti   -0.00258    0.08433   -1.03699
 38 Ti    0.00155    0.01479   -1.22076
 39 O     0.01190   -0.00758    0.20878
 40 O     0.00101   -0.00555    0.20733
 41 O    -0.00261   -0.01183    1.00398
 42 O    -0.00322   -0.04159    1.37396
 43 Ti    0.00853   -0.50412   -1.35569
 44 Ti    0.00228   -0.11191   -2.82912
 45 O    -0.86966    1.46203    0.98820
 46 O     0.87396    1.47492    0.99483
 47 O     0.01215   -0.00422    0.83096
 48 O     0.00006   -0.00198    2.00961
 49 Ti   -0.00017    0.00583   -3.12351
 50 Ti    0.00014    0.00286    3.25161
 51 O    -2.38114   -0.00101   -1.01783
 52 O     2.38090   -0.00098   -1.01772
 53 O    -0.00123    0.01265    0.83576
 54 O    -0.00043   -0.00299   -1.86575
 55 Ti    0.00543   -0.00048    2.32326
 56 Ti   -0.00418   -0.04544   -0.81640
 57 O    -0.79646    0.02308    0.02501
 58 O     0.78997    0.02026    0.01055
 59 O    -0.00870    0.04850   -1.04081
 60 O     0.00411    0.03784    0.63514
 61 Ti   -0.00964   -0.07639   -1.05029
 62 Ti   -0.00576    0.05865   -1.13809
 63 O    -0.00392   -0.02464    0.21537
 64 O     0.01026   -0.00769    0.20309
 65 O     0.01085   -0.03698    1.40874
 66 O     0.00083   -0.17659    1.26559
 67 Ti    0.00801    0.68496   -1.25876
 68 Ti    0.02503    1.33861   -1.56623
 69 O    -0.96398   -1.59176    1.03355
 70 O     0.95877   -1.62181    1.05336
 71 O     0.00401   -0.41075    0.23351
 72 N    -0.32135    2.40377    1.39702
 73 N     0.10918   -2.28991   -0.28169
 74 O     0.14261    0.03627   -1.19957

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.321227    1.953854   24.782002    ( 0.0000,  0.0000,  0.0000)
  73 N      3.308575    0.941883   25.268422    ( 0.0000,  0.0000,  0.0000)
  74 O      3.286473    3.155258   24.652610    ( 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  06:03:56  -3.29   +inf  -615.162503    3      1      
iter:   2  06:06:21  -4.08  -3.73  -615.142611    3      1      
iter:   3  06:08:46  -4.50  -3.70  -615.160003    3      1      
iter:   4  06:11:11  -4.13  -3.86  -615.152634    2      1      
iter:   5  06:13:36  -5.08  -4.36  -615.152178    2      1      
iter:   6  06:16:00  -5.39  -4.52  -615.151862    2      1      
iter:   7  06:18:25  -5.19  -4.51  -615.151973    3      1      
iter:   8  06:20:50  -5.92  -4.73  -615.151751    2      1      
iter:   9  06:23:14  -6.30  -4.81  -615.153209    2      1      
iter:  10  06:25:39  -6.67  -4.80  -615.151897    2      1      
iter:  11  06:28:04  -6.94  -4.99  -615.152424    2      1      
iter:  12  06:30:25  -7.01  -5.21  -615.152214    2      1      
iter:  13  06:32:50  -7.54  -5.34  -615.152207    2      1      

Converged after 13 iterations.

Dipole moment: (-48.276998, -52.198407, 1.124343) |e|*Ang

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

Kinetic:       +655.489261
Potential:     -811.961036
External:        +0.000000
XC:            -490.186346
Entropy (-ST):   -0.282355
Local:          +31.647092
--------------------------
Free energy:   -615.293385
Extrapolated:  -615.152207

Fermi level: -5.68370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.90020    0.19935
  0   295     -5.88306    0.19558
  0   296     -5.54042    0.04281
  0   297     -5.29253    0.00436

  1   294     -5.94819    0.41498
  1   295     -5.90743    0.40158
  1   296     -5.52032    0.07258
  1   297     -5.28228    0.00788



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00782
  1 Ti   -0.00011    0.00538   -3.12364
  2 Ti    0.00011   -0.00188    3.25224
  3 O    -2.38257   -0.00034   -1.01893
  4 O     2.38234   -0.00036   -1.01887
  5 O    -0.00010   -0.00224    0.81207
  6 O    -0.00038    0.00627   -1.86653
  7 Ti    0.00322    0.00353    2.30910
  8 Ti   -0.00194    0.07342   -0.78797
  9 O    -0.74603    0.00327   -0.01880
 10 O     0.74037    0.01004   -0.02997
 11 O    -0.01065    0.03023   -1.03727
 12 O    -0.00207   -0.06401    0.64631
 13 Ti   -0.00076    0.00626   -1.02979
 14 Ti    0.00030   -0.06126   -1.13047
 15 O    -0.03221   -0.02744    0.22811
 16 O     0.03850   -0.01561    0.21585
 17 O     0.00929    0.04451    1.41469
 18 O     0.01195    0.12118    1.27377
 19 Ti    0.00327   -0.08724   -1.11547
 20 Ti   -0.00236   -1.40108   -2.02470
 21 O    -0.29667    0.06781    0.27175
 22 O     0.29513    0.07475    0.25135
 23 O    -0.01282    0.40084    0.37747
 24 O     0.00000    0.00208    2.00928
 25 Ti   -0.00001   -0.01349   -3.11694
 26 Ti    0.00013   -0.00030    3.24874
 27 O    -2.38150    0.00153   -1.01800
 28 O     2.38128    0.00156   -1.01801
 29 O    -0.00067    0.00851    0.83793
 30 O    -0.00038    0.00450   -1.86310
 31 Ti    0.00204    0.00293    2.32402
 32 Ti   -0.00367   -0.02771   -0.82558
 33 O    -0.78900    0.03211    0.01326
 34 O     0.78563    0.02902    0.00646
 35 O    -0.01173    0.04113   -1.01469
 36 O    -0.00077   -0.01086    0.75304
 37 Ti   -0.00258    0.08439   -1.03657
 38 Ti    0.00155    0.01475   -1.22002
 39 O     0.01195   -0.00757    0.20863
 40 O     0.00095   -0.00554    0.20718
 41 O    -0.00261   -0.01198    1.00334
 42 O    -0.00322   -0.04171    1.37333
 43 Ti    0.00863   -0.50467   -1.35468
 44 Ti    0.00216   -0.10757   -2.83371
 45 O    -0.87060    1.46268    0.98986
 46 O     0.87485    1.47554    0.99634
 47 O     0.01215   -0.00441    0.83045
 48 O     0.00006   -0.00198    2.00949
 49 Ti   -0.00017    0.00584   -3.12337
 50 Ti    0.00014    0.00286    3.25163
 51 O    -2.38103   -0.00101   -1.01780
 52 O     2.38078   -0.00098   -1.01769
 53 O    -0.00123    0.01265    0.83562
 54 O    -0.00043   -0.00299   -1.86590
 55 Ti    0.00543   -0.00049    2.32334
 56 Ti   -0.00418   -0.04545   -0.81593
 57 O    -0.79641    0.02308    0.02495
 58 O     0.78991    0.02026    0.01049
 59 O    -0.00870    0.04849   -1.04112
 60 O     0.00411    0.03782    0.63467
 61 Ti   -0.00964   -0.07633   -1.04974
 62 Ti   -0.00576    0.05859   -1.13728
 63 O    -0.00387   -0.02468    0.21518
 64 O     0.01021   -0.00772    0.20289
 65 O     0.01085   -0.03701    1.40814
 66 O     0.00083   -0.17662    1.26469
 67 Ti    0.00802    0.68539   -1.25793
 68 Ti    0.02503    1.33898   -1.56544
 69 O    -0.96416   -1.59211    1.03337
 70 O     0.95893   -1.62217    1.05320
 71 O     0.00401   -0.41105    0.23233
 72 N    -0.32398    2.23906    1.49049
 73 N     0.10571   -2.25395   -0.30275
 74 O     0.15058    0.16089   -1.28382

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.320554    1.946176   24.781751    ( 0.0000,  0.0000,  0.0000)
  73 N      3.308194    0.934153   25.269293    ( 0.0000,  0.0000,  0.0000)
  74 O      3.284869    3.145997   24.659201    ( 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  07:00:36  -3.12   +inf  -615.160310    3      1      
iter:   2  07:03:01  -3.92  -3.55  -615.125549    3      1      
iter:   3  07:05:26  -4.38  -3.51  -615.150465    3      1      
iter:   4  07:07:51  -3.97  -3.79  -615.140959    2      1      
iter:   5  07:10:15  -4.94  -4.25  -615.142356    2      1      
iter:   6  07:12:41  -5.25  -4.42  -615.141168    2      1      
iter:   7  07:15:05  -5.02  -4.42  -615.141050    3      1      
iter:   8  07:17:28  -5.75  -4.56  -615.141616    2      1      
iter:   9  07:19:52  -6.07  -4.77  -615.141982    2      1      
iter:  10  07:22:17  -6.47  -4.85  -615.141488    2      1      
iter:  11  07:24:41  -6.68  -5.02  -615.142095    2      1      
iter:  12  07:27:06  -7.35  -5.05  -615.141608    2      1      
iter:  13  07:29:31  -7.71  -5.20  -615.141799    2      1      

Converged after 13 iterations.

Dipole moment: (-48.277146, -52.226499, 1.118942) |e|*Ang

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

Kinetic:       +655.676324
Potential:     -812.097809
External:        +0.000000
XC:            -490.224767
Entropy (-ST):   -0.282215
Local:          +31.645560
--------------------------
Free energy:   -615.282906
Extrapolated:  -615.141799

Fermi level: -5.68847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.90491    0.19934
  0   295     -5.88748    0.19550
  0   296     -5.54543    0.04290
  0   297     -5.29612    0.00431

  1   294     -5.95312    0.41502
  1   295     -5.91201    0.40151
  1   296     -5.52542    0.07279
  1   297     -5.28585    0.00779



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00850
  1 Ti   -0.00011    0.00538   -3.12279
  2 Ti    0.00011   -0.00188    3.25281
  3 O    -2.38256   -0.00034   -1.01860
  4 O     2.38233   -0.00036   -1.01854
  5 O    -0.00010   -0.00225    0.81214
  6 O    -0.00038    0.00627   -1.86678
  7 Ti    0.00322    0.00353    2.30978
  8 Ti   -0.00194    0.07342   -0.78692
  9 O    -0.74593    0.00326   -0.01871
 10 O     0.74026    0.01003   -0.02989
 11 O    -0.01065    0.03023   -1.03751
 12 O    -0.00207   -0.06395    0.64575
 13 Ti   -0.00076    0.00614   -1.02914
 14 Ti    0.00030   -0.06130   -1.12962
 15 O    -0.03214   -0.02740    0.22790
 16 O     0.03843   -0.01557    0.21564
 17 O     0.00930    0.04457    1.41445
 18 O     0.01195    0.12139    1.27311
 19 Ti    0.00325   -0.08733   -1.11471
 20 Ti   -0.00245   -1.40259   -2.02488
 21 O    -0.29689    0.06804    0.27090
 22 O     0.29532    0.07503    0.25059
 23 O    -0.01278    0.40156    0.37558
 24 O     0.00000    0.00208    2.00998
 25 Ti   -0.00001   -0.01349   -3.11609
 26 Ti    0.00013   -0.00030    3.24930
 27 O    -2.38150    0.00153   -1.01768
 28 O     2.38127    0.00156   -1.01768
 29 O    -0.00067    0.00851    0.83798
 30 O    -0.00038    0.00450   -1.86337
 31 Ti    0.00204    0.00293    2.32470
 32 Ti   -0.00367   -0.02770   -0.82447
 33 O    -0.78889    0.03210    0.01333
 34 O     0.78552    0.02901    0.00652
 35 O    -0.01173    0.04111   -1.01493
 36 O    -0.00077   -0.01090    0.75245
 37 Ti   -0.00258    0.08444   -1.03608
 38 Ti    0.00156    0.01479   -1.21925
 39 O     0.01196   -0.00758    0.20844
 40 O     0.00094   -0.00554    0.20699
 41 O    -0.00260   -0.01209    1.00290
 42 O    -0.00322   -0.04184    1.37274
 43 Ti    0.00878   -0.50552   -1.35390
 44 Ti    0.00191   -0.10291   -2.83890
 45 O    -0.87153    1.46355    0.99186
 46 O     0.87566    1.47625    0.99784
 47 O     0.01207   -0.00472    0.82996
 48 O     0.00006   -0.00198    2.01016
 49 Ti   -0.00017    0.00583   -3.12251
 50 Ti    0.00014    0.00286    3.25219
 51 O    -2.38102   -0.00101   -1.01747
 52 O     2.38078   -0.00097   -1.01736
 53 O    -0.00123    0.01265    0.83568
 54 O    -0.00043   -0.00298   -1.86616
 55 Ti    0.00543   -0.00048    2.32403
 56 Ti   -0.00418   -0.04545   -0.81488
 57 O    -0.79630    0.02310    0.02503
 58 O     0.78981    0.02027    0.01057
 59 O    -0.00869    0.04849   -1.04138
 60 O     0.00412    0.03780    0.63411
 61 Ti   -0.00964   -0.07625   -1.04906
 62 Ti   -0.00576    0.05857   -1.13632
 63 O    -0.00388   -0.02470    0.21498
 64 O     0.01021   -0.00774    0.20270
 65 O     0.01086   -0.03701    1.40754
 66 O     0.00083   -0.17667    1.26383
 67 Ti    0.00804    0.68627   -1.25717
 68 Ti    0.02506    1.33944   -1.56484
 69 O    -0.96428   -1.59263    1.03346
 70 O     0.95901   -1.62271    1.05333
 71 O     0.00404   -0.41155    0.23068
 72 N    -0.31699    2.01781    1.54477
 73 N     0.10169   -2.20852   -0.33303
 74 O     0.13455    0.29796   -1.33686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.319732    1.937534   24.781342    ( 0.0000,  0.0000,  0.0000)
  73 N      3.307873    0.925304   25.269643    ( 0.0000,  0.0000,  0.0000)
  74 O      3.282635    3.136591   24.666366    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:59:52  -3.06   +inf  -615.137399    3      1      
iter:   2  08:02:17  -3.90  -3.75  -615.126940    3      1      
iter:   3  08:04:42  -4.11  -3.79  -615.148446    3      1      
iter:   4  08:07:06  -4.01  -3.65  -615.131698    3      1      
iter:   5  08:09:30  -4.92  -4.21  -615.129489    2      1      
iter:   6  08:11:55  -5.20  -4.40  -615.130266    2      1      
iter:   7  08:14:20  -5.03  -4.48  -615.129779    2      1      
iter:   8  08:16:45  -5.70  -4.62  -615.130336    2      1      
iter:   9  08:19:09  -6.28  -4.84  -615.130113    2      1      
iter:  10  08:21:33  -6.57  -4.87  -615.131296    2      1      
iter:  11  08:23:55  -6.56  -4.85  -615.130409    2      1      
iter:  12  08:26:20  -6.94  -5.17  -615.130383    2      1      
iter:  13  08:28:44  -7.64  -5.24  -615.130371    2      1      

Converged after 13 iterations.

Dipole moment: (-48.277224, -52.261042, 1.113285) |e|*Ang

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

Kinetic:       +655.775344
Potential:     -812.167318
External:        +0.000000
XC:            -490.243419
Entropy (-ST):   -0.282426
Local:          +31.646235
--------------------------
Free energy:   -615.271584
Extrapolated:  -615.130371

Fermi level: -5.69398

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.91023    0.19930
  0   295     -5.89282    0.19546
  0   296     -5.55138    0.04305
  0   297     -5.30067    0.00427

  1   294     -5.95842    0.41496
  1   295     -5.91735    0.40144
  1   296     -5.53146    0.07310
  1   297     -5.29039    0.00772



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00846
  1 Ti   -0.00011    0.00538   -3.12281
  2 Ti    0.00011   -0.00188    3.25224
  3 O    -2.38237   -0.00034   -1.01878
  4 O     2.38214   -0.00036   -1.01873
  5 O    -0.00010   -0.00224    0.81166
  6 O    -0.00037    0.00627   -1.86685
  7 Ti    0.00322    0.00351    2.30963
  8 Ti   -0.00194    0.07342   -0.78666
  9 O    -0.74597    0.00326   -0.01897
 10 O     0.74030    0.01003   -0.03014
 11 O    -0.01065    0.03022   -1.03794
 12 O    -0.00206   -0.06390    0.64516
 13 Ti   -0.00076    0.00600   -1.02824
 14 Ti    0.00031   -0.06152   -1.12828
 15 O    -0.03204   -0.02740    0.22768
 16 O     0.03833   -0.01557    0.21542
 17 O     0.00931    0.04461    1.41379
 18 O     0.01194    0.12148    1.27199
 19 Ti    0.00324   -0.08801   -1.11280
 20 Ti   -0.00259   -1.40411   -2.02358
 21 O    -0.29718    0.06805    0.27009
 22 O     0.29559    0.07506    0.24982
 23 O    -0.01277    0.40173    0.37428
 24 O     0.00001    0.00208    2.00994
 25 Ti   -0.00001   -0.01350   -3.11609
 26 Ti    0.00013   -0.00029    3.24873
 27 O    -2.38131    0.00153   -1.01786
 28 O     2.38108    0.00156   -1.01786
 29 O    -0.00067    0.00852    0.83748
 30 O    -0.00038    0.00450   -1.86343
 31 Ti    0.00204    0.00294    2.32451
 32 Ti   -0.00367   -0.02768   -0.82418
 33 O    -0.78893    0.03210    0.01305
 34 O     0.78556    0.02901    0.00625
 35 O    -0.01173    0.04111   -1.01536
 36 O    -0.00077   -0.01093    0.75170
 37 Ti   -0.00259    0.08450   -1.03530
 38 Ti    0.00156    0.01497   -1.21805
 39 O     0.01208   -0.00755    0.20815
 40 O     0.00082   -0.00552    0.20671
 41 O    -0.00258   -0.01218    1.00194
 42 O    -0.00322   -0.04185    1.37161
 43 Ti    0.00900   -0.50636   -1.35201
 44 Ti    0.00148   -0.09879   -2.84226
 45 O    -0.87241    1.46433    0.99322
 46 O     0.87641    1.47684    0.99849
 47 O     0.01194   -0.00467    0.82932
 48 O     0.00006   -0.00198    2.01013
 49 Ti   -0.00017    0.00585   -3.12251
 50 Ti    0.00014    0.00286    3.25162
 51 O    -2.38083   -0.00101   -1.01765
 52 O     2.38058   -0.00097   -1.01754
 53 O    -0.00123    0.01265    0.83519
 54 O    -0.00043   -0.00299   -1.86622
 55 Ti    0.00543   -0.00048    2.32387
 56 Ti   -0.00418   -0.04546   -0.81462
 57 O    -0.79634    0.02310    0.02476
 58 O     0.78985    0.02028    0.01030
 59 O    -0.00869    0.04849   -1.04181
 60 O     0.00412    0.03775    0.63354
 61 Ti   -0.00964   -0.07619   -1.04799
 62 Ti   -0.00576    0.05858   -1.13472
 63 O    -0.00378   -0.02470    0.21475
 64 O     0.01012   -0.00774    0.20246
 65 O     0.01086   -0.03707    1.40665
 66 O     0.00084   -0.17665    1.26288
 67 Ti    0.00806    0.68768   -1.25563
 68 Ti    0.02508    1.33976   -1.56329
 69 O    -0.96462   -1.59293    1.03315
 70 O     0.95931   -1.62303    1.05305
 71 O     0.00406   -0.41183    0.22986
 72 N    -0.31161    1.91940    1.62505
 73 N     0.10511   -2.19370   -0.37418
 74 O     0.13148    0.45050   -1.37755

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.318757    1.928500   24.780803    ( 0.0000,  0.0000,  0.0000)
  73 N      3.307549    0.915728   25.269862    ( 0.0000,  0.0000,  0.0000)
  74 O      3.279653    3.126885   24.673780    ( 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  08:56:31  -3.02   +inf  -615.124663    3      1      
iter:   2  08:58:57  -3.86  -3.76  -615.114071    3      1      
iter:   3  09:01:24  -4.08  -3.77  -615.136220    3      1      
iter:   4  09:03:49  -3.96  -3.63  -615.118729    3      1      
iter:   5  09:06:15  -4.88  -4.26  -615.116698    2      1      
iter:   6  09:08:43  -5.12  -4.38  -615.117794    2      1      
iter:   7  09:11:09  -5.01  -4.56  -615.117310    2      1      
iter:   8  09:13:35  -5.81  -4.67  -615.117868    2      1      
iter:   9  09:16:01  -6.16  -4.85  -615.117595    2      1      
iter:  10  09:18:26  -6.59  -4.97  -615.118182    2      1      
iter:  11  09:20:52  -6.93  -4.99  -615.117612    2      1      
iter:  12  09:23:18  -7.22  -5.19  -615.117628    2      1      
iter:  13  09:25:44  -7.53  -5.30  -615.117571    2      1      

Converged after 13 iterations.

Dipole moment: (-48.277306, -52.299626, 1.108025) |e|*Ang

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

Kinetic:       +655.825914
Potential:     -812.197139
External:        +0.000000
XC:            -490.250248
Entropy (-ST):   -0.282638
Local:          +31.645221
--------------------------
Free energy:   -615.258890
Extrapolated:  -615.117571

Fermi level: -5.69902

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.91506    0.19925
  0   295     -5.89764    0.19541
  0   296     -5.55687    0.04320
  0   297     -5.30467    0.00422

  1   294     -5.96324    0.41490
  1   295     -5.92218    0.40136
  1   296     -5.53704    0.07343
  1   297     -5.29436    0.00764



Forces in eV/Ang:
  0 O    -0.00005    0.00209    2.00799
  1 Ti   -0.00011    0.00539   -3.12290
  2 Ti    0.00011   -0.00187    3.25224
  3 O    -2.38221   -0.00034   -1.01876
  4 O     2.38199   -0.00036   -1.01871
  5 O    -0.00010   -0.00224    0.81153
  6 O    -0.00037    0.00627   -1.86706
  7 Ti    0.00323    0.00355    2.30949
  8 Ti   -0.00194    0.07349   -0.78607
  9 O    -0.74590    0.00327   -0.01909
 10 O     0.74023    0.01004   -0.03027
 11 O    -0.01065    0.03023   -1.03840
 12 O    -0.00206   -0.06384    0.64454
 13 Ti   -0.00076    0.00596   -1.02792
 14 Ti    0.00030   -0.06121   -1.12745
 15 O    -0.03188   -0.02735    0.22740
 16 O     0.03817   -0.01552    0.21514
 17 O     0.00933    0.04489    1.41320
 18 O     0.01192    0.12181    1.27085
 19 Ti    0.00320   -0.08734   -1.11161
 20 Ti   -0.00276   -1.40460   -2.02240
 21 O    -0.29747    0.06820    0.26903
 22 O     0.29587    0.07525    0.24887
 23 O    -0.01268    0.40223    0.37281
 24 O     0.00001    0.00209    2.00945
 25 Ti   -0.00001   -0.01350   -3.11616
 26 Ti    0.00013   -0.00030    3.24874
 27 O    -2.38115    0.00153   -1.01784
 28 O     2.38093    0.00156   -1.01784
 29 O    -0.00067    0.00851    0.83732
 30 O    -0.00038    0.00450   -1.86365
 31 Ti    0.00204    0.00297    2.32445
 32 Ti   -0.00367   -0.02772   -0.82353
 33 O    -0.78887    0.03210    0.01296
 34 O     0.78550    0.02900    0.00615
 35 O    -0.01173    0.04110   -1.01580
 36 O    -0.00076   -0.01096    0.75098
 37 Ti   -0.00260    0.08454   -1.03485
 38 Ti    0.00156    0.01477   -1.21719
 39 O     0.01217   -0.00753    0.20799
 40 O     0.00073   -0.00550    0.20656
 41 O    -0.00256   -0.01235    1.00081
 42 O    -0.00323   -0.04207    1.37068
 43 Ti    0.00933   -0.50669   -1.35048
 44 Ti    0.00090   -0.09525   -2.84714
 45 O    -0.87359    1.46540    0.99483
 46 O     0.87746    1.47771    0.99929
 47 O     0.01186   -0.00492    0.82869
 48 O     0.00006   -0.00197    2.00966
 49 Ti   -0.00017    0.00584   -3.12259
 50 Ti    0.00014    0.00285    3.25161
 51 O    -2.38068   -0.00101   -1.01763
 52 O     2.38043   -0.00097   -1.01752
 53 O    -0.00123    0.01264    0.83508
 54 O    -0.00043   -0.00299   -1.86643
 55 Ti    0.00543   -0.00055    2.32375
 56 Ti   -0.00418   -0.04549   -0.81408
 57 O    -0.79628    0.02310    0.02465
 58 O     0.78978    0.02027    0.01018
 59 O    -0.00870    0.04849   -1.04227
 60 O     0.00412    0.03771    0.63290
 61 Ti   -0.00963   -0.07618   -1.04757
 62 Ti   -0.00576    0.05845   -1.13405
 63 O    -0.00368   -0.02476    0.21450
 64 O     0.01002   -0.00780    0.20222
 65 O     0.01086   -0.03713    1.40586
 66 O     0.00084   -0.17673    1.26155
 67 Ti    0.00808    0.68727   -1.25462
 68 Ti    0.02515    1.34007   -1.56263
 69 O    -0.96483   -1.59335    1.03285
 70 O     0.95950   -1.62349    1.05281
 71 O     0.00410   -0.41210    0.22864
 72 N    -0.29735    1.74959    1.73667
 73 N     0.11060   -2.09298   -0.46316
 74 O     0.12987    0.59365   -1.41567

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.315934    1.914821   24.781061    ( 0.0000,  0.0000,  0.0000)
  73 N      3.307528    0.900524   25.267677    ( 0.0000,  0.0000,  0.0000)
  74 O      3.272207    3.112101   24.682126    ( 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  09:53:12  -2.67   +inf  -615.135445    3      1      
iter:   2  09:55:38  -3.50  -3.40  -615.088260    3      1      
iter:   3  09:58:03  -3.99  -3.36  -615.122495    3      1      
iter:   4  10:00:29  -3.59  -3.61  -615.106657    3      1      
iter:   5  10:02:55  -4.60  -4.11  -615.108578    2      1      
iter:   6  10:05:20  -4.86  -4.27  -615.106558    2      1      
iter:   7  10:07:45  -4.64  -4.24  -615.106891    3      1      
iter:   8  10:10:11  -5.41  -4.41  -615.107622    2      1      
iter:   9  10:12:37  -5.73  -4.59  -615.108255    2      1      
iter:  10  10:15:02  -6.02  -4.65  -615.107425    2      1      
iter:  11  10:17:28  -6.22  -4.85  -615.108172    2      1      
iter:  12  10:19:54  -6.97  -4.91  -615.107502    2      1      
iter:  13  10:22:13  -7.10  -5.01  -615.107822    2      1      
iter:  14  10:24:31  -7.36  -5.15  -615.107757    2      1      
iter:  15  10:26:47  -7.58  -5.24  -615.107710    2      1      

Converged after 15 iterations.

Dipole moment: (-48.277477, -52.364687, 1.101357) |e|*Ang

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

Kinetic:       +655.961613
Potential:     -812.291365
External:        +0.000000
XC:            -490.278279
Entropy (-ST):   -0.282686
Local:          +31.641663
--------------------------
Free energy:   -615.249054
Extrapolated:  -615.107710

Fermi level: -5.70529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.92115    0.19921
  0   295     -5.90356    0.19532
  0   296     -5.56365    0.04338
  0   297     -5.30927    0.00416

  1   294     -5.96942    0.41488
  1   295     -5.92820    0.40126
  1   296     -5.54396    0.07383
  1   297     -5.29893    0.00751



Forces in eV/Ang:
  0 O    -0.00005    0.00209    2.00764
  1 Ti   -0.00011    0.00538   -3.12307
  2 Ti    0.00011   -0.00189    3.25197
  3 O    -2.38216   -0.00035   -1.01895
  4 O     2.38193   -0.00036   -1.01890
  5 O    -0.00010   -0.00225    0.81098
  6 O    -0.00038    0.00624   -1.86738
  7 Ti    0.00323    0.00349    2.30973
  8 Ti   -0.00194    0.07344   -0.78528
  9 O    -0.74582    0.00324   -0.01925
 10 O     0.74015    0.01001   -0.03043
 11 O    -0.01065    0.03019   -1.03884
 12 O    -0.00206   -0.06385    0.64368
 13 Ti   -0.00075    0.00582   -1.02656
 14 Ti    0.00030   -0.06109   -1.12549
 15 O    -0.03171   -0.02741    0.22727
 16 O     0.03801   -0.01558    0.21501
 17 O     0.00938    0.04486    1.41240
 18 O     0.01187    0.12166    1.26997
 19 Ti    0.00317   -0.08693   -1.10912
 20 Ti   -0.00317   -1.40531   -2.01976
 21 O    -0.29792    0.06797    0.26936
 22 O     0.29628    0.07524    0.24953
 23 O    -0.01213    0.40207    0.37227
 24 O     0.00000    0.00208    2.00912
 25 Ti   -0.00001   -0.01351   -3.11636
 26 Ti    0.00013   -0.00029    3.24846
 27 O    -2.38110    0.00153   -1.01804
 28 O     2.38088    0.00156   -1.01804
 29 O    -0.00067    0.00853    0.83673
 30 O    -0.00038    0.00451   -1.86396
 31 Ti    0.00204    0.00296    2.32467
 32 Ti   -0.00367   -0.02768   -0.82265
 33 O    -0.78879    0.03208    0.01278
 34 O     0.78542    0.02899    0.00597
 35 O    -0.01173    0.04111   -1.01631
 36 O    -0.00076   -0.01092    0.74996
 37 Ti   -0.00260    0.08461   -1.03339
 38 Ti    0.00156    0.01477   -1.21523
 39 O     0.01216   -0.00755    0.20794
 40 O     0.00073   -0.00552    0.20653
 41 O    -0.00250   -0.01241    0.99986
 42 O    -0.00327   -0.04179    1.36990
 43 Ti    0.01025   -0.50754   -1.34750
 44 Ti   -0.00061   -0.09085   -2.85416
 45 O    -0.87507    1.46641    0.99797
 46 O     0.87861    1.47825    1.00101
 47 O     0.01186   -0.00480    0.82922
 48 O     0.00006   -0.00197    2.00931
 49 Ti   -0.00017    0.00586   -3.12278
 50 Ti    0.00014    0.00286    3.25136
 51 O    -2.38062   -0.00100   -1.01782
 52 O     2.38038   -0.00097   -1.01771
 53 O    -0.00123    0.01265    0.83454
 54 O    -0.00043   -0.00297   -1.86674
 55 Ti    0.00543   -0.00048    2.32400
 56 Ti   -0.00418   -0.04548   -0.81326
 57 O    -0.79619    0.02314    0.02449
 58 O     0.78970    0.02032    0.01002
 59 O    -0.00870    0.04850   -1.04266
 60 O     0.00412    0.03770    0.63206
 61 Ti   -0.00962   -0.07611   -1.04601
 62 Ti   -0.00577    0.05829   -1.13210
 63 O    -0.00366   -0.02467    0.21445
 64 O     0.00999   -0.00771    0.20218
 65 O     0.01087   -0.03715    1.40525
 66 O     0.00083   -0.17675    1.26052
 67 Ti    0.00820    0.68750   -1.25272
 68 Ti    0.02530    1.34063   -1.56060
 69 O    -0.96524   -1.59346    1.03344
 70 O     0.95984   -1.62372    1.05362
 71 O     0.00424   -0.41215    0.22795
 72 N    -0.27993    1.56708    1.79310
 73 N     0.06895   -2.11664   -0.49115
 74 O     0.12271    0.64610   -1.42957

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.313371    1.901398   24.781306    ( 0.0000,  0.0000,  0.0000)
  73 N      3.307486    0.885716   25.265533    ( 0.0000,  0.0000,  0.0000)
  74 O      3.265190    3.097891   24.690828    ( 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  10:54:56  -2.69   +inf  -615.120266    3      1      
iter:   2  10:57:17  -3.52  -3.46  -615.080749    3      1      
iter:   3  10:59:43  -4.01  -3.42  -615.111637    3      1      
iter:   4  11:02:08  -3.62  -3.62  -615.097340    3      1      
iter:   5  11:04:33  -4.63  -4.15  -615.097564    2      1      
iter:   6  11:06:58  -4.88  -4.31  -615.096191    2      1      
iter:   7  11:09:23  -4.68  -4.27  -615.096843    3      1      
iter:   8  11:11:48  -5.46  -4.47  -615.096593    2      1      
iter:   9  11:14:14  -5.76  -4.53  -615.098086    2      1      
iter:  10  11:16:41  -6.32  -4.63  -615.096330    2      1      
iter:  11  11:19:06  -6.30  -4.65  -615.097466    2      1      
iter:  12  11:21:32  -6.47  -4.99  -615.097354    2      1      
iter:  13  11:23:58  -6.70  -5.06  -615.097397    2      1      
iter:  14  11:26:18  -7.13  -5.23  -615.097413    2      1      
iter:  15  11:28:36  -7.51  -5.34  -615.097460    2      1      

Converged after 15 iterations.

Dipole moment: (-48.277584, -52.432349, 1.094545) |e|*Ang

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

Kinetic:       +656.086309
Potential:     -812.382166
External:        +0.000000
XC:            -490.302027
Entropy (-ST):   -0.282413
Local:          +31.641630
--------------------------
Free energy:   -615.238667
Extrapolated:  -615.097460

Fermi level: -5.71144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.92727    0.19921
  0   295     -5.90940    0.19525
  0   296     -5.57010    0.04349
  0   297     -5.31367    0.00409

  1   294     -5.97572    0.41492
  1   295     -5.93420    0.40120
  1   296     -5.55054    0.07410
  1   297     -5.30329    0.00738



Forces in eV/Ang:
  0 O    -0.00005    0.00210    2.00813
  1 Ti   -0.00011    0.00539   -3.12235
  2 Ti    0.00011   -0.00188    3.25225
  3 O    -2.38208   -0.00035   -1.01865
  4 O     2.38185   -0.00036   -1.01860
  5 O    -0.00010   -0.00225    0.81105
  6 O    -0.00038    0.00625   -1.86754
  7 Ti    0.00322    0.00352    2.31033
  8 Ti   -0.00194    0.07351   -0.78401
  9 O    -0.74568    0.00325   -0.01927
 10 O     0.74002    0.01002   -0.03045
 11 O    -0.01065    0.03019   -1.03941
 12 O    -0.00205   -0.06372    0.64284
 13 Ti   -0.00074    0.00577   -1.02554
 14 Ti    0.00030   -0.06094   -1.12399
 15 O    -0.03159   -0.02733    0.22689
 16 O     0.03788   -0.01551    0.21463
 17 O     0.00941    0.04510    1.41158
 18 O     0.01183    0.12214    1.26844
 19 Ti    0.00301   -0.08654   -1.10756
 20 Ti   -0.00347   -1.40589   -2.01860
 21 O    -0.29829    0.06823    0.26824
 22 O     0.29664    0.07557    0.24855
 23 O    -0.01213    0.40244    0.37006
 24 O     0.00000    0.00208    2.00961
 25 Ti   -0.00001   -0.01352   -3.11563
 26 Ti    0.00013   -0.00030    3.24875
 27 O    -2.38101    0.00153   -1.01774
 28 O     2.38079    0.00156   -1.01774
 29 O    -0.00067    0.00852    0.83678
 30 O    -0.00038    0.00450   -1.86413
 31 Ti    0.00204    0.00298    2.32533
 32 Ti   -0.00367   -0.02771   -0.82130
 33 O    -0.78865    0.03207    0.01279
 34 O     0.78528    0.02898    0.00598
 35 O    -0.01173    0.04110   -1.01688
 36 O    -0.00076   -0.01098    0.74900
 37 Ti   -0.00262    0.08460   -1.03240
 38 Ti    0.00157    0.01467   -1.21374
 39 O     0.01221   -0.00752    0.20767
 40 O     0.00067   -0.00549    0.20627
 41 O    -0.00246   -0.01264    0.99902
 42 O    -0.00330   -0.04205    1.36850
 43 Ti    0.01086   -0.50829   -1.34569
 44 Ti   -0.00180   -0.08657   -2.85989
 45 O    -0.87614    1.46774    0.99993
 46 O     0.87944    1.47917    1.00112
 47 O     0.01152   -0.00489    0.82788
 48 O     0.00006   -0.00198    2.00980
 49 Ti   -0.00017    0.00585   -3.12205
 50 Ti    0.00014    0.00286    3.25164
 51 O    -2.38054   -0.00100   -1.01753
 52 O     2.38029   -0.00097   -1.01742
 53 O    -0.00123    0.01265    0.83460
 54 O    -0.00043   -0.00297   -1.86692
 55 Ti    0.00543   -0.00053    2.32463
 56 Ti   -0.00418   -0.04550   -0.81204
 57 O    -0.79606    0.02314    0.02447
 58 O     0.78956    0.02032    0.01000
 59 O    -0.00870    0.04849   -1.04326
 60 O     0.00413    0.03763    0.63120
 61 Ti   -0.00962   -0.07608   -1.04495
 62 Ti   -0.00578    0.05820   -1.13067
 63 O    -0.00362   -0.02477    0.21411
 64 O     0.00995   -0.00779    0.20184
 65 O     0.01088   -0.03721    1.40391
 66 O     0.00083   -0.17686    1.25872
 67 Ti    0.00821    0.68774   -1.25134
 68 Ti    0.02542    1.34114   -1.55942
 69 O    -0.96550   -1.59412    1.03322
 70 O     0.96006   -1.62441    1.05346
 71 O     0.00427   -0.41252    0.22645
 72 N    -0.31480    1.49970    1.85114
 73 N     0.09657   -2.14745   -0.45294
 74 O     0.10153    0.77664   -1.46050

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.310231    1.887707   24.781486    ( 0.0000,  0.0000,  0.0000)
  73 N      3.308154    0.870605   25.263890    ( 0.0000,  0.0000,  0.0000)
  74 O      3.257521    3.084251   24.700338    ( 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  11:52:34  -2.68   +inf  -615.089036    3      1      
iter:   2  11:54:49  -3.53  -3.69  -615.091829    2      1      
iter:   3  11:57:04  -3.49  -3.79  -615.066658    3      1      
iter:   4  11:59:19  -3.87  -3.56  -615.088402    3      1      
iter:   5  12:01:34  -4.76  -4.14  -615.085619    2      1      
iter:   6  12:03:49  -4.81  -4.31  -615.085304    2      1      
iter:   7  12:06:04  -4.74  -4.42  -615.086426    2      1      
iter:   8  12:08:19  -5.54  -4.60  -615.086179    2      1      
iter:   9  12:10:33  -5.92  -4.70  -615.084611    2      1      
iter:  10  12:12:45  -5.92  -4.61  -615.086799    2      1      
iter:  11  12:14:55  -6.55  -4.71  -615.086095    2      1      
iter:  12  12:17:01  -6.98  -4.93  -615.086024    2      1      
iter:  13  12:19:05  -7.41  -5.16  -615.086054    2      1      

Converged after 13 iterations.

Dipole moment: (-48.278213, -52.506637, 1.088482) |e|*Ang

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

Kinetic:       +656.131294
Potential:     -812.418212
External:        +0.000000
XC:            -490.300350
Entropy (-ST):   -0.282778
Local:          +31.642603
--------------------------
Free energy:   -615.227443
Extrapolated:  -615.086054

Fermi level: -5.71728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.93278    0.19914
  0   295     -5.91479    0.19515
  0   296     -5.57658    0.04371
  0   297     -5.31820    0.00403

  1   294     -5.98129    0.41485
  1   295     -5.93966    0.40105
  1   296     -5.55715    0.07458
  1   297     -5.30778    0.00728



Forces in eV/Ang:
  0 O    -0.00005    0.00209    2.00810
  1 Ti   -0.00011    0.00539   -3.12220
  2 Ti    0.00011   -0.00188    3.25232
  3 O    -2.38196   -0.00035   -1.01861
  4 O     2.38173   -0.00036   -1.01856
  5 O    -0.00010   -0.00224    0.81056
  6 O    -0.00038    0.00626   -1.86779
  7 Ti    0.00323    0.00352    2.31031
  8 Ti   -0.00194    0.07351   -0.78347
  9 O    -0.74563    0.00325   -0.01955
 10 O     0.73997    0.01003   -0.03073
 11 O    -0.01065    0.03022   -1.04013
 12 O    -0.00205   -0.06361    0.64157
 13 Ti   -0.00075    0.00569   -1.02476
 14 Ti    0.00034   -0.06121   -1.12302
 15 O    -0.03140   -0.02725    0.22638
 16 O     0.03770   -0.01543    0.21410
 17 O     0.00942    0.04516    1.41086
 18 O     0.01185    0.12239    1.26689
 19 Ti    0.00270   -0.08713   -1.10687
 20 Ti   -0.00362   -1.40701   -2.01772
 21 O    -0.29853    0.06847    0.26638
 22 O     0.29678    0.07584    0.24687
 23 O    -0.01259    0.40300    0.36731
 24 O     0.00000    0.00209    2.00959
 25 Ti   -0.00001   -0.01352   -3.11545
 26 Ti    0.00013   -0.00030    3.24883
 27 O    -2.38089    0.00153   -1.01769
 28 O     2.38067    0.00156   -1.01769
 29 O    -0.00067    0.00853    0.83628
 30 O    -0.00037    0.00449   -1.86437
 31 Ti    0.00204    0.00302    2.32527
 32 Ti   -0.00367   -0.02770   -0.82069
 33 O    -0.78859    0.03208    0.01250
 34 O     0.78521    0.02898    0.00569
 35 O    -0.01173    0.04106   -1.01760
 36 O    -0.00076   -0.01106    0.74761
 37 Ti   -0.00266    0.08450   -1.03200
 38 Ti    0.00160    0.01483   -1.21300
 39 O     0.01234   -0.00750    0.20714
 40 O     0.00053   -0.00548    0.20575
 41 O    -0.00245   -0.01282    0.99733
 42 O    -0.00331   -0.04217    1.36707
 43 Ti    0.01100   -0.50907   -1.34360
 44 Ti   -0.00211   -0.08311   -2.86355
 45 O    -0.87732    1.46950    1.00205
 46 O     0.88040    1.48035    1.00063
 47 O     0.01069   -0.00489    0.82632
 48 O     0.00006   -0.00197    2.00976
 49 Ti   -0.00017    0.00585   -3.12189
 50 Ti    0.00014    0.00285    3.25170
 51 O    -2.38042   -0.00100   -1.01748
 52 O     2.38017   -0.00097   -1.01737
 53 O    -0.00123    0.01264    0.83410
 54 O    -0.00043   -0.00297   -1.86716
 55 Ti    0.00543   -0.00057    2.32459
 56 Ti   -0.00419   -0.04552   -0.81150
 57 O    -0.79600    0.02313    0.02419
 58 O     0.78950    0.02031    0.00972
 59 O    -0.00869    0.04846   -1.04405
 60 O     0.00413    0.03760    0.62991
 61 Ti   -0.00963   -0.07595   -1.04424
 62 Ti   -0.00577    0.05827   -1.12934
 63 O    -0.00350   -0.02484    0.21357
 64 O     0.00984   -0.00786    0.20129
 65 O     0.01087   -0.03723    1.40267
 66 O     0.00088   -0.17680    1.25728
 67 Ti    0.00814    0.68904   -1.24981
 68 Ti    0.02551    1.34134   -1.55879
 69 O    -0.96588   -1.59500    1.03288
 70 O     0.96035   -1.62519    1.05309
 71 O     0.00433   -0.41321    0.22491
 72 N    -0.28406    1.42256    1.94156
 73 N     0.11704   -2.13196   -0.50956
 74 O     0.12144    0.85889   -1.48112

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.307290    1.873776   24.782022    ( 0.0000,  0.0000,  0.0000)
  73 N      3.309424    0.855460   25.261759    ( 0.0000,  0.0000,  0.0000)
  74 O      3.249522    3.070355   24.710324    ( 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  12:50:27  -2.66   +inf  -615.087735    2      1      
iter:   2  12:52:54  -3.51  -3.59  -615.064924    3      1      
iter:   3  12:55:20  -3.97  -3.57  -615.090758    3      1      
iter:   4  12:57:46  -3.65  -3.60  -615.075747    3      1      
iter:   5  13:00:12  -4.62  -4.12  -615.072824    2      1      
iter:   6  13:02:39  -4.83  -4.26  -615.073185    2      1      
iter:   7  13:05:05  -4.67  -4.33  -615.073772    2      1      
iter:   8  13:07:32  -5.42  -4.56  -615.073635    2      1      
iter:   9  13:09:59  -5.88  -4.67  -615.073333    2      1      
iter:  10  13:12:26  -6.08  -4.73  -615.075551    2      1      
iter:  11  13:14:53  -6.34  -4.63  -615.073912    2      1      
iter:  12  13:17:19  -6.66  -4.95  -615.073889    2      1      
iter:  13  13:19:46  -7.21  -5.08  -615.073848    2      1      
iter:  14  13:22:12  -7.20  -5.16  -615.073934    2      1      
iter:  15  13:24:32  -7.75  -5.30  -615.073964    2      1      

Converged after 15 iterations.

Dipole moment: (-48.278071, -52.585701, 1.082932) |e|*Ang

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

Kinetic:       +656.185189
Potential:     -812.454100
External:        +0.000000
XC:            -490.306623
Entropy (-ST):   -0.282841
Local:          +31.642990
--------------------------
Free energy:   -615.215385
Extrapolated:  -615.073964

Fermi level: -5.72246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -5.93778    0.19910
  0   295     -5.91963    0.19507
  0   296     -5.58223    0.04388
  0   297     -5.32182    0.00397

  1   294     -5.98638    0.41482
  1   295     -5.94459    0.40095
  1   296     -5.56293    0.07495
  1   297     -5.31137    0.00717


