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

User:   hao@node050.cluster
Date:   Sat May 15 11:27:52 2021
Arch:   x86_64
Pid:    76118
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: 87.43 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                 
          O     N   Ti            
           Ti   O Ti  O           
        OTi O                     
          O   O     O             
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   O           
          O       O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.275924    1.678767   24.193843    ( 0.0000,  0.0000,  0.0000)
  73 N      3.285846    0.948507   25.119135    ( 0.0000,  0.0000,  0.0000)
  74 O      3.293285    2.373343   25.661680    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:30:43  +0.72   +inf  -731.797967    2      1      
iter:   2  11:32:50  -0.14  -0.89  -691.435178    3      1      
iter:   3  11:35:21  +0.88  -0.93  -644.260445    34     1      
iter:   4  11:37:55  +0.31  -1.16  -617.748342    34     1      
iter:   5  11:40:29  -0.17  -1.27  -611.855036    3      1      
iter:   6  11:43:04  +0.04  -1.34  -644.572843    32     1      
iter:   7  11:45:39  -0.19  -1.15  -734.571212    3      1      
iter:   8  11:48:13  -0.36  -0.88  -616.190603    4      1      
iter:   9  11:50:48  -0.11  -1.32  -616.572508    38     1      
iter:  10  11:53:21  -0.85  -1.39  -614.819716    5      1      
iter:  11  11:55:57  -0.49  -1.45  -628.209260    6      1      
iter:  12  11:58:30  -0.64  -1.44  -624.399331    35     1      
iter:  13  12:01:03  -1.01  -1.55  -618.292987    32     1      
iter:  14  12:03:35  -0.70  -1.58  -618.004392    4      1      
iter:  15  12:06:07  -0.93  -1.69  -613.677710    32     1      
iter:  16  12:08:40  -0.49  -1.71  -620.133420    3      1      
iter:  17  12:11:13  -0.92  -1.57  -612.796038    5      1      
iter:  18  12:13:44  -1.20  -1.82  -613.415340    3      1      
iter:  19  12:16:16  -1.30  -1.94  -613.933554    4      1      
iter:  20  12:18:50  -1.72  -2.05  -613.243762    3      1      
iter:  21  12:21:23  -1.58  -2.05  -612.209035    33     1      
iter:  22  12:23:46  -1.90  -2.16  -612.450119    3      1      
iter:  23  12:26:19  -1.81  -2.18  -612.399718    4      1      
iter:  24  12:28:52  -1.89  -2.29  -612.150233    4      1      
iter:  25  12:31:25  -2.27  -2.35  -612.302893    3      1      
iter:  26  12:33:58  -2.33  -2.37  -612.112797    3      1      
iter:  27  12:36:32  -2.34  -2.40  -612.431723    4      1      
iter:  28  12:39:04  -2.82  -2.62  -612.342010    2      1      
iter:  29  12:41:38  -2.66  -2.72  -612.118480    4      1      
iter:  30  12:44:11  -3.02  -2.83  -612.158734    3      1      
iter:  31  12:46:44  -3.13  -3.01  -612.122578    2      1      
iter:  32  12:49:17  -3.25  -2.95  -612.176510    3      1      
iter:  33  12:51:50  -3.47  -3.15  -612.145985    3      1      
iter:  34  12:54:22  -3.43  -3.29  -612.130490    3      1      
iter:  35  12:56:55  -3.60  -3.20  -612.149888    3      1      
iter:  36  12:59:30  -3.80  -3.41  -612.146614    3      1      
iter:  37  13:02:03  -3.86  -3.49  -612.152108    3      1      
iter:  38  13:04:32  -4.02  -3.55  -612.150518    3      1      
iter:  39  13:06:57  -4.10  -3.62  -612.150683    3      1      
iter:  40  13:09:31  -4.22  -3.86  -612.151722    3      1      
iter:  41  13:12:06  -4.26  -3.96  -612.153279    3      1      
iter:  42  13:14:39  -4.36  -4.25  -612.149887    3      1      
iter:  43  13:17:11  -4.44  -4.36  -612.151285    2      1      
iter:  44  13:19:43  -4.52  -4.52  -612.151101    2      1      
iter:  45  13:22:15  -4.59  -4.56  -612.151251    2      1      
iter:  46  13:24:47  -4.71  -4.61  -612.151554    2      1      
iter:  47  13:27:19  -4.81  -4.66  -612.151363    2      1      
iter:  48  13:29:51  -4.87  -4.74  -612.151283    2      1      
iter:  49  13:32:23  -5.04  -4.87  -612.151452    2      1      
iter:  50  13:34:55  -5.09  -5.02  -612.151170    2      1      
iter:  51  13:37:26  -5.18  -5.10  -612.151256    1      1      
iter:  52  13:39:59  -5.28  -5.18  -612.151364    2      1      
iter:  53  13:42:32  -5.41  -5.25  -612.151312    2      1      
iter:  54  13:45:04  -5.54  -5.46  -612.151305    2      1      
iter:  55  13:47:33  -5.60  -5.48  -612.151314    2      1      
iter:  56  13:49:58  -5.73  -5.49  -612.151309    2      1      
iter:  57  13:52:31  -5.83  -5.54  -612.151322    2      1      
iter:  58  13:55:03  -5.98  -5.68  -612.151317    2      1      
iter:  59  13:57:35  -6.06  -5.64  -612.151291    2      1      
iter:  60  14:00:08  -6.14  -5.66  -612.151317    2      1      
iter:  61  14:02:40  -6.26  -5.68  -612.151317    2      1      
iter:  62  14:05:13  -6.35  -5.62  -612.151322    2      1      
iter:  63  14:07:44  -6.46  -5.68  -612.151333    2      1      
iter:  64  14:10:16  -6.60  -5.68  -612.151353    2      1      
iter:  65  14:12:49  -6.68  -5.70  -612.151342    1      1      
iter:  66  14:15:22  -6.78  -5.73  -612.151358    2      1      
iter:  67  14:17:54  -6.90  -5.78  -612.151342    2      1      
iter:  68  14:20:26  -7.01  -5.96  -612.151325    2      1      
iter:  69  14:22:58  -7.15  -5.97  -612.151320    2      1      
iter:  70  14:25:26  -7.27  -6.01  -612.151332    2      1      
iter:  71  14:27:47  -7.36  -6.21  -612.151320    2      1      
iter:  72  14:30:07  -7.46  -6.23  -612.151325    2      1      

Converged after 72 iterations.

Dipole moment: (-48.284311, -52.252814, 0.791905) |e|*Ang

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

Kinetic:       +650.534647
Potential:     -807.418692
External:        +0.000000
XC:            -486.707210
Entropy (-ST):   -0.288108
Local:          +31.583984
--------------------------
Free energy:   -612.295379
Extrapolated:  -612.151325

Fermi level: -5.99542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.20420    0.19771
  0   295     -6.17852    0.19153
  0   296     -5.87095    0.04969
  0   297     -5.53519    0.00221

  1   294     -6.25529    0.41368
  1   295     -6.20751    0.39685
  1   296     -5.85572    0.08813
  1   297     -5.52416    0.00396



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00779
  1 Ti   -0.00011    0.00569   -3.11279
  2 Ti    0.00011   -0.00186    3.24865
  3 O    -2.37690   -0.00035   -1.01802
  4 O     2.37667   -0.00036   -1.01796
  5 O    -0.00011   -0.00239    0.80005
  6 O    -0.00037    0.00608   -1.87546
  7 Ti    0.00323    0.00374    2.31894
  8 Ti   -0.00194    0.07416   -0.74870
  9 O    -0.74212    0.00302   -0.02409
 10 O     0.73644    0.00979   -0.03528
 11 O    -0.01061    0.02962   -1.05741
 12 O    -0.00197   -0.06256    0.60635
 13 Ti   -0.00076    0.01861   -0.98521
 14 Ti    0.00020   -0.05723   -1.06945
 15 O    -0.02867   -0.02937    0.21610
 16 O     0.03500   -0.01753    0.20388
 17 O     0.00950    0.03835    1.36159
 18 O     0.01195    0.11687    1.22529
 19 Ti    0.00233   -0.02427   -1.07662
 20 Ti    0.00048   -1.31415   -1.71370
 21 O    -0.29115    0.01187    0.24700
 22 O     0.28887    0.01910    0.22688
 23 O    -0.00945    0.37637    0.29051
 24 O     0.00001    0.00212    2.00942
 25 Ti   -0.00001   -0.01360   -3.10566
 26 Ti    0.00013   -0.00030    3.24529
 27 O    -2.37585    0.00150   -1.01711
 28 O     2.37562    0.00153   -1.01712
 29 O    -0.00068    0.00864    0.82505
 30 O    -0.00037    0.00450   -1.87217
 31 Ti    0.00205    0.00354    2.33441
 32 Ti   -0.00370   -0.02752   -0.78403
 33 O    -0.78515    0.03183    0.00785
 34 O     0.78177    0.02874    0.00103
 35 O    -0.01170    0.04113   -1.03532
 36 O    -0.00067   -0.00968    0.70967
 37 Ti   -0.00255    0.07637   -0.98488
 38 Ti    0.00157    0.01114   -1.15894
 39 O     0.01168   -0.00676    0.19709
 40 O     0.00122   -0.00469    0.19569
 41 O    -0.00239   -0.01050    0.94984
 42 O    -0.00317   -0.02889    1.32533
 43 Ti    0.00620   -0.56135   -1.28563
 44 Ti   -0.00055   -0.03374   -3.14193
 45 O    -0.85744    1.57550    0.94991
 46 O     0.86011    1.58543    0.95463
 47 O     0.01212    0.02313    0.81834
 48 O     0.00006   -0.00192    2.00962
 49 Ti   -0.00017    0.00562   -3.11225
 50 Ti    0.00014    0.00284    3.24807
 51 O    -2.37535   -0.00097   -1.01689
 52 O     2.37510   -0.00094   -1.01678
 53 O    -0.00124    0.01268    0.82398
 54 O    -0.00042   -0.00280   -1.87484
 55 Ti    0.00543   -0.00128    2.33354
 56 Ti   -0.00423   -0.04595   -0.77803
 57 O    -0.79250    0.02358    0.01947
 58 O     0.78599    0.02076    0.00499
 59 O    -0.00868    0.04840   -1.06035
 60 O     0.00421    0.03374    0.59857
 61 Ti   -0.00959   -0.08328   -1.00713
 62 Ti   -0.00579    0.05685   -1.08194
 63 O    -0.00190   -0.02287    0.20431
 64 O     0.00819   -0.00585    0.19207
 65 O     0.01093   -0.03742    1.37931
 66 O     0.00091   -0.17976    1.22225
 67 Ti    0.00865    0.67194   -1.23108
 68 Ti    0.02501    1.34369   -1.57979
 69 O    -0.96434   -1.58597    1.04435
 70 O     0.95823   -1.61545    1.06400
 71 O     0.00399   -0.41762    0.23380
 72 N     0.00948    0.69740   -0.13818
 73 N     0.02235   -0.27839    0.92093
 74 O    -0.01295   -0.53893   -0.65725

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.276794    1.682201   24.193161    ( 0.0000,  0.0000,  0.0000)
  73 N      3.284641    0.955025   25.125962    ( 0.0000,  0.0000,  0.0000)
  74 O      3.289960    2.367040   25.663043    ( 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  14:42:22  -3.17   +inf  -612.153733    3      1      
iter:   2  14:44:55  -3.87  -3.64  -612.174786    3      1      
iter:   3  14:47:27  -4.21  -3.60  -612.159051    3      1      
iter:   4  14:50:00  -4.29  -3.86  -612.158860    3      1      
iter:   5  14:52:35  -4.99  -4.07  -612.161685    2      1      
iter:   6  14:55:09  -4.60  -4.09  -612.159679    3      1      
iter:   7  14:57:41  -4.94  -4.33  -612.159915    2      1      
iter:   8  15:00:12  -5.36  -4.47  -612.159535    2      1      
iter:   9  15:02:44  -5.59  -4.73  -612.159395    2      1      
iter:  10  15:05:16  -5.73  -4.71  -612.159063    2      1      
iter:  11  15:07:48  -5.84  -4.71  -612.160305    2      1      
iter:  12  15:10:21  -6.23  -4.77  -612.159536    2      1      
iter:  13  15:12:53  -6.55  -4.94  -612.159602    2      1      
iter:  14  15:15:23  -6.70  -5.08  -612.159528    2      1      
iter:  15  15:17:53  -7.13  -5.36  -612.159608    2      1      
iter:  16  15:20:24  -7.21  -5.38  -612.159558    2      1      
iter:  17  15:22:44  -7.21  -5.46  -612.159596    2      1      
iter:  18  15:25:14  -7.44  -5.58  -612.159452    2      1      

Converged after 18 iterations.

Dipole moment: (-48.283847, -52.229566, 0.799139) |e|*Ang

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

Kinetic:       +650.545841
Potential:     -807.396820
External:        +0.000000
XC:            -486.749934
Entropy (-ST):   -0.288251
Local:          +31.585587
--------------------------
Free energy:   -612.303577
Extrapolated:  -612.159452

Fermi level: -5.98885

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.19755    0.19770
  0   295     -6.17186    0.19150
  0   296     -5.86450    0.04974
  0   297     -5.52864    0.00221

  1   294     -6.24863    0.41365
  1   295     -6.20086    0.39682
  1   296     -5.84923    0.08819
  1   297     -5.51757    0.00396



Forces in eV/Ang:
  0 O    -0.00005    0.00200    2.00727
  1 Ti   -0.00011    0.00569   -3.11287
  2 Ti    0.00011   -0.00186    3.24877
  3 O    -2.37690   -0.00035   -1.01815
  4 O     2.37667   -0.00036   -1.01810
  5 O    -0.00011   -0.00239    0.79990
  6 O    -0.00037    0.00608   -1.87555
  7 Ti    0.00323    0.00375    2.31901
  8 Ti   -0.00194    0.07414   -0.74857
  9 O    -0.74208    0.00302   -0.02411
 10 O     0.73641    0.00979   -0.03530
 11 O    -0.01061    0.02962   -1.05753
 12 O    -0.00197   -0.06254    0.60611
 13 Ti   -0.00077    0.01860   -0.98497
 14 Ti    0.00019   -0.05721   -1.06929
 15 O    -0.02866   -0.02938    0.21600
 16 O     0.03500   -0.01754    0.20378
 17 O     0.00949    0.03833    1.36115
 18 O     0.01196    0.11701    1.22509
 19 Ti    0.00233   -0.02383   -1.07601
 20 Ti    0.00071   -1.31499   -1.71258
 21 O    -0.29114    0.01181    0.24637
 22 O     0.28887    0.01910    0.22623
 23 O    -0.00937    0.37718    0.28995
 24 O     0.00001    0.00212    2.00888
 25 Ti   -0.00001   -0.01360   -3.10574
 26 Ti    0.00013   -0.00030    3.24540
 27 O    -2.37585    0.00150   -1.01725
 28 O     2.37562    0.00153   -1.01725
 29 O    -0.00068    0.00864    0.82489
 30 O    -0.00037    0.00450   -1.87226
 31 Ti    0.00205    0.00350    2.33448
 32 Ti   -0.00370   -0.02753   -0.78391
 33 O    -0.78511    0.03183    0.00782
 34 O     0.78173    0.02873    0.00101
 35 O    -0.01170    0.04113   -1.03545
 36 O    -0.00067   -0.00968    0.70941
 37 Ti   -0.00254    0.07629   -0.98470
 38 Ti    0.00156    0.01110   -1.15889
 39 O     0.01166   -0.00671    0.19700
 40 O     0.00124   -0.00464    0.19560
 41 O    -0.00239   -0.01046    0.94928
 42 O    -0.00315   -0.02881    1.32523
 43 Ti    0.00597   -0.56307   -1.28633
 44 Ti   -0.00044   -0.03459   -3.14434
 45 O    -0.85685    1.57624    0.94889
 46 O     0.85963    1.58587    0.95415
 47 O     0.01211    0.02323    0.81975
 48 O     0.00006   -0.00192    2.00910
 49 Ti   -0.00017    0.00563   -3.11234
 50 Ti    0.00014    0.00285    3.24818
 51 O    -2.37535   -0.00097   -1.01703
 52 O     2.37511   -0.00094   -1.01692
 53 O    -0.00124    0.01268    0.82382
 54 O    -0.00042   -0.00280   -1.87493
 55 Ti    0.00543   -0.00127    2.33360
 56 Ti   -0.00423   -0.04593   -0.77789
 57 O    -0.79246    0.02358    0.01944
 58 O     0.78595    0.02076    0.00496
 59 O    -0.00868    0.04840   -1.06048
 60 O     0.00421    0.03373    0.59832
 61 Ti   -0.00959   -0.08319   -1.00695
 62 Ti   -0.00579    0.05687   -1.08189
 63 O    -0.00192   -0.02290    0.20423
 64 O     0.00821   -0.00588    0.19199
 65 O     0.01093   -0.03748    1.37891
 66 O     0.00090   -0.17994    1.22215
 67 Ti    0.00867    0.67319   -1.23168
 68 Ti    0.02498    1.34497   -1.57900
 69 O    -0.96407   -1.58623    1.04450
 70 O     0.95795   -1.61570    1.06413
 71 O     0.00397   -0.41848    0.23369
 72 N     0.00196    0.51900   -0.01865
 73 N     0.01244   -0.25623    0.68674
 74 O    -0.02565   -0.44013   -0.54438

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.279990    1.694460   24.192244    ( 0.0000,  0.0000,  0.0000)
  73 N      3.279938    0.979291   25.151089    ( 0.0000,  0.0000,  0.0000)
  74 O      3.276940    2.342965   25.667964    ( 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  15:44:25  -2.02   +inf  -612.195564    3      1      
iter:   2  15:46:57  -2.72  -3.21  -612.211469    3      1      
iter:   3  15:49:29  -3.04  -3.21  -612.149566    2      1      
iter:   4  15:52:02  -3.15  -3.05  -612.186997    3      1      
iter:   5  15:54:34  -3.83  -3.40  -612.160835    3      1      
iter:   6  15:57:06  -3.48  -3.41  -612.156553    3      1      
iter:   7  15:59:38  -3.84  -3.59  -612.169721    3      1      
iter:   8  16:02:11  -4.33  -3.95  -612.166672    3      1      
iter:   9  16:04:42  -4.42  -4.12  -612.169431    3      1      
iter:  10  16:07:14  -4.71  -4.12  -612.165648    2      1      
iter:  11  16:09:45  -4.95  -4.20  -612.166769    2      1      
iter:  12  16:12:07  -5.22  -4.33  -612.166947    2      1      
iter:  13  16:14:39  -5.45  -4.45  -612.166832    2      1      
iter:  14  16:17:11  -5.68  -4.74  -612.166431    2      1      
iter:  15  16:19:42  -5.85  -4.77  -612.166883    2      1      
iter:  16  16:22:13  -6.25  -4.88  -612.166661    2      1      
iter:  17  16:24:43  -6.51  -4.81  -612.166721    2      1      
iter:  18  16:27:12  -6.45  -4.87  -612.167108    2      1      
iter:  19  16:29:41  -6.77  -4.98  -612.167116    2      1      
iter:  20  16:32:11  -7.03  -5.07  -612.166844    2      1      
iter:  21  16:34:40  -7.49  -5.48  -612.166968    2      1      

Converged after 21 iterations.

Dipole moment: (-48.282251, -52.147166, 0.828608) |e|*Ang

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

Kinetic:       +651.037022
Potential:     -807.647327
External:        +0.000000
XC:            -487.004769
Entropy (-ST):   -0.287544
Local:          +31.591876
--------------------------
Free energy:   -612.310740
Extrapolated:  -612.166968

Fermi level: -5.96118

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.17028    0.19778
  0   295     -6.14411    0.19149
  0   296     -5.83654    0.04963
  0   297     -5.50004    0.00219

  1   294     -6.22144    0.41379
  1   295     -6.17334    0.39688
  1   296     -5.82119    0.08793
  1   297     -5.48883    0.00391



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00722
  1 Ti   -0.00011    0.00569   -3.11234
  2 Ti    0.00011   -0.00186    3.25024
  3 O    -2.37715   -0.00035   -1.01825
  4 O     2.37692   -0.00036   -1.01819
  5 O    -0.00011   -0.00239    0.79937
  6 O    -0.00037    0.00607   -1.87611
  7 Ti    0.00323    0.00372    2.31933
  8 Ti   -0.00194    0.07419   -0.74780
  9 O    -0.74202    0.00302   -0.02428
 10 O     0.73634    0.00979   -0.03547
 11 O    -0.01061    0.02962   -1.05810
 12 O    -0.00197   -0.06243    0.60536
 13 Ti   -0.00078    0.01849   -0.98404
 14 Ti    0.00019   -0.05718   -1.06805
 15 O    -0.02867   -0.02943    0.21578
 16 O     0.03500   -0.01758    0.20356
 17 O     0.00945    0.03839    1.35977
 18 O     0.01200    0.11745    1.22411
 19 Ti    0.00237   -0.02143   -1.07231
 20 Ti    0.00143   -1.31809   -1.70630
 21 O    -0.29152    0.01153    0.24515
 22 O     0.28930    0.01894    0.22475
 23 O    -0.00910    0.37944    0.28799
 24 O     0.00001    0.00212    2.00886
 25 Ti   -0.00001   -0.01360   -3.10520
 26 Ti    0.00013   -0.00030    3.24689
 27 O    -2.37609    0.00150   -1.01734
 28 O     2.37587    0.00153   -1.01735
 29 O    -0.00068    0.00864    0.82435
 30 O    -0.00037    0.00449   -1.87282
 31 Ti    0.00205    0.00357    2.33481
 32 Ti   -0.00370   -0.02750   -0.78307
 33 O    -0.78505    0.03182    0.00766
 34 O     0.78168    0.02873    0.00085
 35 O    -0.01170    0.04112   -1.03598
 36 O    -0.00067   -0.00971    0.70869
 37 Ti   -0.00253    0.07600   -0.98397
 38 Ti    0.00155    0.01113   -1.15815
 39 O     0.01164   -0.00660    0.19684
 40 O     0.00126   -0.00454    0.19543
 41 O    -0.00242   -0.01028    0.94930
 42 O    -0.00307   -0.02844    1.32521
 43 Ti    0.00510   -0.56937   -1.28832
 44 Ti    0.00003   -0.03839   -3.14903
 45 O    -0.85517    1.57925    0.94479
 46 O     0.85825    1.58790    0.95191
 47 O     0.01207    0.02402    0.82553
 48 O     0.00006   -0.00192    2.00905
 49 Ti   -0.00017    0.00562   -3.11179
 50 Ti    0.00014    0.00284    3.24966
 51 O    -2.37560   -0.00097   -1.01712
 52 O     2.37535   -0.00094   -1.01702
 53 O    -0.00124    0.01269    0.82327
 54 O    -0.00042   -0.00279   -1.87548
 55 Ti    0.00543   -0.00130    2.33396
 56 Ti   -0.00423   -0.04600   -0.77708
 57 O    -0.79241    0.02358    0.01930
 58 O     0.78590    0.02076    0.00482
 59 O    -0.00868    0.04840   -1.06100
 60 O     0.00421    0.03366    0.59756
 61 Ti   -0.00959   -0.08279   -1.00615
 62 Ti   -0.00578    0.05678   -1.08101
 63 O    -0.00197   -0.02294    0.20411
 64 O     0.00826   -0.00592    0.19188
 65 O     0.01094   -0.03786    1.37737
 66 O     0.00088   -0.18069    1.22181
 67 Ti    0.00872    0.67701   -1.23359
 68 Ti    0.02483    1.35004   -1.57450
 69 O    -0.96367   -1.58747    1.04568
 70 O     0.95750   -1.61692    1.06522
 71 O     0.00390   -0.42145    0.23400
 72 N    -0.00213   -0.00658    0.18750
 73 N    -0.00189   -0.34243    0.05223
 74 O     0.00225    0.17094   -0.03853

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.280660    1.694960   24.195189    ( 0.0000,  0.0000,  0.0000)
  73 N      3.278719    0.981032   25.154883    ( 0.0000,  0.0000,  0.0000)
  74 O      3.273853    2.341514   25.670693    ( 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  22:24:09  -3.95   +inf  -612.165657    3      1      
iter:   2  22:26:40  -4.77  -4.26  -612.168353    2      1      
iter:   3  22:29:13  -5.24  -4.29  -612.165938    2      1      
iter:   4  22:31:44  -5.43  -4.38  -612.166711    3      1      
iter:   5  22:34:15  -5.53  -4.57  -612.166844    3      1      
iter:   6  22:36:48  -5.67  -4.65  -612.166455    2      1      
iter:   7  22:39:19  -6.00  -4.82  -612.166487    2      1      
iter:   8  22:41:49  -6.70  -5.08  -612.166430    2      1      
iter:   9  22:44:20  -6.77  -5.09  -612.166478    2      1      
iter:  10  22:46:50  -7.03  -5.30  -612.166502    2      1      
iter:  11  22:49:21  -7.45  -5.41  -612.166534    2      1      

Converged after 11 iterations.

Dipole moment: (-48.281946, -52.141370, 0.830174) |e|*Ang

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

Kinetic:       +651.195566
Potential:     -807.763371
External:        +0.000000
XC:            -487.048189
Entropy (-ST):   -0.287699
Local:          +31.593309
--------------------------
Free energy:   -612.310383
Extrapolated:  -612.166534

Fermi level: -5.95983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.16885    0.19777
  0   295     -6.14268    0.19146
  0   296     -5.83529    0.04967
  0   297     -5.49875    0.00219

  1   294     -6.22000    0.41377
  1   295     -6.17191    0.39685
  1   296     -5.81995    0.08801
  1   297     -5.48753    0.00392



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00678
  1 Ti   -0.00011    0.00569   -3.11240
  2 Ti    0.00011   -0.00186    3.25005
  3 O    -2.37711   -0.00035   -1.01842
  4 O     2.37688   -0.00036   -1.01837
  5 O    -0.00011   -0.00239    0.79948
  6 O    -0.00037    0.00607   -1.87607
  7 Ti    0.00323    0.00371    2.31954
  8 Ti   -0.00194    0.07419   -0.74746
  9 O    -0.74198    0.00302   -0.02426
 10 O     0.73630    0.00979   -0.03545
 11 O    -0.01061    0.02962   -1.05806
 12 O    -0.00196   -0.06238    0.60532
 13 Ti   -0.00078    0.01856   -0.98393
 14 Ti    0.00018   -0.05727   -1.06826
 15 O    -0.02875   -0.02944    0.21573
 16 O     0.03508   -0.01759    0.20352
 17 O     0.00945    0.03839    1.35943
 18 O     0.01200    0.11738    1.22416
 19 Ti    0.00246   -0.02055   -1.07167
 20 Ti    0.00151   -1.31842   -1.70585
 21 O    -0.29100    0.01146    0.24419
 22 O     0.28875    0.01897    0.22391
 23 O    -0.00886    0.38050    0.28879
 24 O     0.00001    0.00212    2.00841
 25 Ti   -0.00001   -0.01360   -3.10526
 26 Ti    0.00013   -0.00029    3.24671
 27 O    -2.37606    0.00150   -1.01752
 28 O     2.37583    0.00153   -1.01752
 29 O    -0.00068    0.00864    0.82448
 30 O    -0.00037    0.00450   -1.87277
 31 Ti    0.00205    0.00359    2.33503
 32 Ti   -0.00370   -0.02748   -0.78274
 33 O    -0.78501    0.03183    0.00769
 34 O     0.78163    0.02874    0.00087
 35 O    -0.01170    0.04113   -1.03589
 36 O    -0.00067   -0.00968    0.70859
 37 Ti   -0.00252    0.07569   -0.98409
 38 Ti    0.00155    0.01108   -1.15848
 39 O     0.01155   -0.00658    0.19675
 40 O     0.00135   -0.00452    0.19533
 41 O    -0.00242   -0.01027    0.94870
 42 O    -0.00305   -0.02827    1.32503
 43 Ti    0.00498   -0.57059   -1.28649
 44 Ti    0.00012   -0.03957   -3.14846
 45 O    -0.85551    1.57954    0.94591
 46 O     0.85861    1.58792    0.95356
 47 O     0.01208    0.02365    0.82690
 48 O     0.00006   -0.00192    2.00861
 49 Ti   -0.00017    0.00562   -3.11185
 50 Ti    0.00014    0.00283    3.24948
 51 O    -2.37556   -0.00097   -1.01729
 52 O     2.37532   -0.00094   -1.01719
 53 O    -0.00124    0.01268    0.82340
 54 O    -0.00042   -0.00280   -1.87544
 55 Ti    0.00543   -0.00130    2.33418
 56 Ti   -0.00424   -0.04601   -0.77676
 57 O    -0.79237    0.02358    0.01932
 58 O     0.78585    0.02076    0.00484
 59 O    -0.00868    0.04838   -1.06094
 60 O     0.00421    0.03358    0.59749
 61 Ti   -0.00959   -0.08257   -1.00642
 62 Ti   -0.00578    0.05693   -1.08116
 63 O    -0.00204   -0.02296    0.20401
 64 O     0.00833   -0.00594    0.19178
 65 O     0.01095   -0.03784    1.37733
 66 O     0.00087   -0.18077    1.22168
 67 Ti    0.00875    0.67734   -1.23296
 68 Ti    0.02479    1.35080   -1.57420
 69 O    -0.96326   -1.58767    1.04596
 70 O     0.95708   -1.61710    1.06551
 71 O     0.00394   -0.42209    0.23441
 72 N    -0.00544    0.00468    0.11342
 73 N     0.00427   -0.41873    0.04912
 74 O     0.00923    0.23741   -0.00931

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.283058    1.696391   24.205487    ( 0.0000,  0.0000,  0.0000)
  73 N      3.274315    0.985811   25.168206    ( 0.0000,  0.0000,  0.0000)
  74 O      3.262655    2.338030   25.681589    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:29:10  -2.90   +inf  -612.164978    3      1      
iter:   2  23:35:10  -3.74  -4.03  -612.164792    2      1      
iter:   3  23:37:35  -4.14  -4.05  -612.167714    2      1      
iter:   4  23:40:07  -4.49  -4.05  -612.159847    3      1      
iter:   5  23:42:37  -4.95  -3.97  -612.165475    3      1      
iter:   6  23:45:09  -4.90  -4.27  -612.164639    3      1      
iter:   7  23:47:41  -5.09  -4.52  -612.164647    2      1      
iter:   8  23:50:12  -5.74  -4.77  -612.164566    2      1      
iter:   9  23:52:43  -6.00  -4.82  -612.164544    2      1      
iter:  10  23:55:14  -6.10  -4.93  -612.164331    2      1      
iter:  11  23:57:46  -6.57  -4.94  -612.164681    2      1      
iter:  12  00:00:17  -6.74  -5.07  -612.164636    2      1      
iter:  13  00:02:48  -6.88  -5.10  -612.164548    2      1      
iter:  14  00:05:10  -7.01  -5.12  -612.164531    2      1      
iter:  15  00:07:40  -7.36  -5.12  -612.164568    2      1      
iter:  16  00:10:11  -7.21  -5.24  -612.164427    2      1      
iter:  17  00:12:40  -7.21  -5.32  -612.164741    2      1      
iter:  18  00:15:11  -7.61  -5.35  -612.164592    2      1      

Converged after 18 iterations.

Dipole moment: (-48.280873, -52.125816, 0.834005) |e|*Ang

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

Kinetic:       +651.496249
Potential:     -807.980176
External:        +0.000000
XC:            -487.132789
Entropy (-ST):   -0.287729
Local:          +31.595989
--------------------------
Free energy:   -612.308457
Extrapolated:  -612.164592

Fermi level: -5.95636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.16535    0.19776
  0   295     -6.13914    0.19144
  0   296     -5.83185    0.04968
  0   297     -5.49511    0.00218

  1   294     -6.21650    0.41376
  1   295     -6.16841    0.39683
  1   296     -5.81657    0.08807
  1   297     -5.48386    0.00391



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00659
  1 Ti   -0.00011    0.00570   -3.11247
  2 Ti    0.00011   -0.00186    3.24999
  3 O    -2.37708   -0.00035   -1.01848
  4 O     2.37685   -0.00037   -1.01843
  5 O    -0.00011   -0.00239    0.79923
  6 O    -0.00037    0.00608   -1.87620
  7 Ti    0.00323    0.00380    2.31987
  8 Ti   -0.00193    0.07415   -0.74723
  9 O    -0.74200    0.00302   -0.02432
 10 O     0.73632    0.00979   -0.03551
 11 O    -0.01060    0.02962   -1.05827
 12 O    -0.00196   -0.06232    0.60510
 13 Ti   -0.00079    0.01840   -0.98272
 14 Ti    0.00018   -0.05734   -1.06660
 15 O    -0.02869   -0.02940    0.21575
 16 O     0.03501   -0.01755    0.20354
 17 O     0.00943    0.03871    1.35953
 18 O     0.01202    0.11761    1.22401
 19 Ti    0.00254   -0.01918   -1.07221
 20 Ti    0.00199   -1.32051   -1.70718
 21 O    -0.29137    0.01199    0.24317
 22 O     0.28916    0.01946    0.22264
 23 O    -0.00864    0.38134    0.28749
 24 O     0.00001    0.00212    2.00819
 25 Ti   -0.00001   -0.01360   -3.10535
 26 Ti    0.00013   -0.00031    3.24661
 27 O    -2.37603    0.00150   -1.01758
 28 O     2.37580    0.00153   -1.01759
 29 O    -0.00068    0.00864    0.82423
 30 O    -0.00037    0.00450   -1.87291
 31 Ti    0.00205    0.00346    2.33533
 32 Ti   -0.00370   -0.02758   -0.78258
 33 O    -0.78502    0.03182    0.00761
 34 O     0.78165    0.02873    0.00080
 35 O    -0.01170    0.04113   -1.03613
 36 O    -0.00067   -0.00968    0.70831
 37 Ti   -0.00251    0.07583   -0.98284
 38 Ti    0.00155    0.01077   -1.15734
 39 O     0.01163   -0.00657    0.19683
 40 O     0.00127   -0.00451    0.19540
 41 O    -0.00244   -0.01040    0.94899
 42 O    -0.00299   -0.02843    1.32480
 43 Ti    0.00433   -0.57330   -1.28753
 44 Ti    0.00045   -0.04089   -3.14994
 45 O    -0.85690    1.57918    0.94615
 46 O     0.86019    1.58700    0.95513
 47 O     0.01207    0.02373    0.82703
 48 O     0.00006   -0.00192    2.00841
 49 Ti   -0.00017    0.00562   -3.11196
 50 Ti    0.00014    0.00286    3.24939
 51 O    -2.37553   -0.00097   -1.01737
 52 O     2.37528   -0.00094   -1.01726
 53 O    -0.00124    0.01268    0.82316
 54 O    -0.00042   -0.00280   -1.87558
 55 Ti    0.00543   -0.00127    2.33439
 56 Ti   -0.00423   -0.04588   -0.77657
 57 O    -0.79237    0.02358    0.01922
 58 O     0.78585    0.02076    0.00473
 59 O    -0.00868    0.04838   -1.06117
 60 O     0.00421    0.03358    0.59718
 61 Ti   -0.00959   -0.08254   -1.00525
 62 Ti   -0.00577    0.05729   -1.07988
 63 O    -0.00196   -0.02300    0.20397
 64 O     0.00825   -0.00598    0.19174
 65 O     0.01096   -0.03779    1.37693
 66 O     0.00085   -0.18088    1.22132
 67 Ti    0.00879    0.67863   -1.23440
 68 Ti    0.02464    1.35285   -1.57438
 69 O    -0.96323   -1.58831    1.04534
 70 O     0.95702   -1.61772    1.06483
 71 O     0.00389   -0.42291    0.23368
 72 N     0.00798    0.01387   -0.01899
 73 N    -0.00385   -0.53886    0.06404
 74 O    -0.01048    0.36883    0.07719

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.285538    1.697763   24.215671    ( 0.0000,  0.0000,  0.0000)
  73 N      3.269809    0.990144   25.181709    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251232    2.335105   25.692998    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:59:31  -2.89   +inf  -612.159272    3      1      
iter:   2  01:01:57  -3.73  -3.84  -612.169186    2      1      
iter:   3  01:04:23  -4.21  -3.84  -612.161847    3      1      
iter:   4  01:06:55  -4.36  -3.98  -612.163032    3      1      
iter:   5  01:09:26  -4.83  -4.15  -612.163499    2      1      
iter:   6  01:11:57  -5.00  -4.27  -612.163674    2      1      
iter:   7  01:14:30  -5.01  -4.31  -612.163601    2      1      
iter:   8  01:17:00  -5.48  -4.68  -612.163053    2      1      
iter:   9  01:19:30  -5.88  -4.77  -612.163216    2      1      
iter:  10  01:22:01  -6.21  -4.84  -612.162694    2      1      
iter:  11  01:24:32  -6.25  -4.82  -612.163201    2      1      
iter:  12  01:27:03  -6.68  -5.07  -612.163094    2      1      
iter:  13  01:29:33  -7.00  -5.12  -612.163133    2      1      
iter:  14  01:32:12  -7.38  -5.22  -612.163169    2      1      
iter:  15  01:34:39  -7.30  -5.35  -612.163397    2      1      
iter:  16  01:37:03  -7.65  -5.38  -612.163065    2      1      

Converged after 16 iterations.

Dipole moment: (-48.279787, -52.112252, 0.837960) |e|*Ang

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

Kinetic:       +651.683920
Potential:     -808.112900
External:        +0.000000
XC:            -487.188195
Entropy (-ST):   -0.287856
Local:          +31.598038
--------------------------
Free energy:   -612.306993
Extrapolated:  -612.163065

Fermi level: -5.95275

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.16166    0.19774
  0   295     -6.13541    0.19141
  0   296     -5.82832    0.04971
  0   297     -5.49141    0.00218

  1   294     -6.21282    0.41374
  1   295     -6.16469    0.39679
  1   296     -5.81309    0.08816
  1   297     -5.48014    0.00390



Forces in eV/Ang:
  0 O    -0.00005    0.00200    2.00658
  1 Ti   -0.00011    0.00569   -3.11202
  2 Ti    0.00011   -0.00186    3.25038
  3 O    -2.37708   -0.00035   -1.01855
  4 O     2.37685   -0.00036   -1.01849
  5 O    -0.00011   -0.00239    0.79904
  6 O    -0.00037    0.00608   -1.87634
  7 Ti    0.00323    0.00374    2.31959
  8 Ti   -0.00193    0.07416   -0.74728
  9 O    -0.74200    0.00302   -0.02441
 10 O     0.73632    0.00979   -0.03559
 11 O    -0.01060    0.02963   -1.05844
 12 O    -0.00196   -0.06231    0.60490
 13 Ti   -0.00080    0.01812   -0.98323
 14 Ti    0.00017   -0.05741   -1.06716
 15 O    -0.02861   -0.02941    0.21550
 16 O     0.03493   -0.01755    0.20330
 17 O     0.00941    0.03891    1.35989
 18 O     0.01204    0.11775    1.22333
 19 Ti    0.00268   -0.01954   -1.07235
 20 Ti    0.00240   -1.32250   -1.71012
 21 O    -0.29140    0.01230    0.24202
 22 O     0.28919    0.01978    0.22129
 23 O    -0.00831    0.38205    0.28584
 24 O     0.00001    0.00212    2.00818
 25 Ti   -0.00001   -0.01360   -3.10488
 26 Ti    0.00013   -0.00030    3.24702
 27 O    -2.37602    0.00150   -1.01764
 28 O     2.37579    0.00153   -1.01765
 29 O    -0.00068    0.00864    0.82402
 30 O    -0.00037    0.00450   -1.87306
 31 Ti    0.00205    0.00353    2.33504
 32 Ti   -0.00370   -0.02751   -0.78257
 33 O    -0.78503    0.03183    0.00753
 34 O     0.78165    0.02874    0.00071
 35 O    -0.01170    0.04113   -1.03629
 36 O    -0.00067   -0.00974    0.70814
 37 Ti   -0.00249    0.07587   -0.98360
 38 Ti    0.00154    0.01113   -1.15776
 39 O     0.01175   -0.00651    0.19661
 40 O     0.00116   -0.00445    0.19517
 41 O    -0.00245   -0.01037    0.94845
 42 O    -0.00292   -0.02835    1.32462
 43 Ti    0.00377   -0.57362   -1.28784
 44 Ti    0.00076   -0.04059   -3.15247
 45 O    -0.85779    1.57858    0.94646
 46 O     0.86120    1.58586    0.95673
 47 O     0.01208    0.02390    0.82725
 48 O     0.00006   -0.00192    2.00840
 49 Ti   -0.00017    0.00563   -3.11147
 50 Ti    0.00014    0.00284    3.24980
 51 O    -2.37553   -0.00097   -1.01743
 52 O     2.37528   -0.00094   -1.01732
 53 O    -0.00125    0.01268    0.82295
 54 O    -0.00042   -0.00281   -1.87572
 55 Ti    0.00543   -0.00127    2.33418
 56 Ti   -0.00423   -0.04596   -0.77656
 57 O    -0.79238    0.02358    0.01916
 58 O     0.78586    0.02076    0.00467
 59 O    -0.00868    0.04837   -1.06135
 60 O     0.00421    0.03363    0.59696
 61 Ti   -0.00960   -0.08231   -1.00557
 62 Ti   -0.00577    0.05700   -1.08012
 63 O    -0.00192   -0.02305    0.20384
 64 O     0.00821   -0.00604    0.19160
 65 O     0.01097   -0.03804    1.37654
 66 O     0.00084   -0.18114    1.22095
 67 Ti    0.00886    0.67926   -1.23510
 68 Ti    0.02448    1.35309   -1.57456
 69 O    -0.96330   -1.58876    1.04494
 70 O     0.95704   -1.61815    1.06440
 71 O     0.00388   -0.42384    0.23297
 72 N     0.00653   -0.00421    0.01527
 73 N    -0.00338   -0.59882    0.01281
 74 O    -0.01008    0.45647    0.13316

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.287855    1.698418   24.227145    ( 0.0000,  0.0000,  0.0000)
  73 N      3.265459    0.993037   25.193946    ( 0.0000,  0.0000,  0.0000)
  74 O      3.240261    2.333581   25.704437    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:06:39  -2.93   +inf  -612.168214    3      1      
iter:   2  02:09:02  -3.80  -3.81  -612.155412    3      1      
iter:   3  02:11:34  -4.29  -3.76  -612.168363    3      1      
iter:   4  02:14:05  -4.21  -3.87  -612.162287    3      1      
iter:   5  02:16:35  -5.07  -4.26  -612.162173    3      1      
iter:   6  02:19:08  -5.09  -4.36  -612.162442    2      1      
iter:   7  02:21:39  -5.11  -4.39  -612.162404    2      1      
iter:   8  02:24:10  -5.77  -4.72  -612.162048    2      1      
iter:   9  02:26:42  -6.03  -4.83  -612.162741    2      1      
iter:  10  02:29:13  -6.33  -4.85  -612.161796    2      1      
iter:  11  02:31:45  -6.37  -4.91  -612.162337    2      1      
iter:  12  02:34:16  -6.84  -5.02  -612.162253    2      1      
iter:  13  02:36:46  -7.11  -5.12  -612.162325    2      1      
iter:  14  02:39:17  -7.29  -5.33  -612.162302    2      1      
iter:  15  02:41:48  -7.72  -5.45  -612.162308    1      1      

Converged after 15 iterations.

Dipole moment: (-48.278798, -52.103289, 0.839128) |e|*Ang

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

Kinetic:       +651.901791
Potential:     -808.273750
External:        +0.000000
XC:            -487.246110
Entropy (-ST):   -0.287497
Local:          +31.599509
--------------------------
Free energy:   -612.306056
Extrapolated:  -612.162308

Fermi level: -5.95154

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.16063    0.19778
  0   295     -6.13439    0.19146
  0   296     -5.82689    0.04962
  0   297     -5.48987    0.00218

  1   294     -6.21177    0.41378
  1   295     -6.16367    0.39687
  1   296     -5.81173    0.08805
  1   297     -5.47858    0.00389



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00674
  1 Ti   -0.00011    0.00568   -3.11228
  2 Ti    0.00011   -0.00185    3.25020
  3 O    -2.37711   -0.00035   -1.01853
  4 O     2.37688   -0.00037   -1.01847
  5 O    -0.00011   -0.00238    0.79917
  6 O    -0.00037    0.00608   -1.87628
  7 Ti    0.00323    0.00371    2.31962
  8 Ti   -0.00193    0.07418   -0.74715
  9 O    -0.74203    0.00302   -0.02445
 10 O     0.73635    0.00979   -0.03564
 11 O    -0.01061    0.02963   -1.05848
 12 O    -0.00196   -0.06224    0.60495
 13 Ti   -0.00081    0.01786   -0.98278
 14 Ti    0.00016   -0.05743   -1.06646
 15 O    -0.02858   -0.02937    0.21558
 16 O     0.03490   -0.01751    0.20339
 17 O     0.00939    0.03917    1.36012
 18 O     0.01206    0.11793    1.22322
 19 Ti    0.00274   -0.01899   -1.07038
 20 Ti    0.00281   -1.32513   -1.71023
 21 O    -0.29202    0.01301    0.24310
 22 O     0.28982    0.02054    0.22218
 23 O    -0.00812    0.38233    0.28606
 24 O     0.00001    0.00212    2.00835
 25 Ti   -0.00001   -0.01359   -3.10515
 26 Ti    0.00013   -0.00029    3.24685
 27 O    -2.37605    0.00150   -1.01762
 28 O     2.37582    0.00153   -1.01763
 29 O    -0.00068    0.00864    0.82415
 30 O    -0.00037    0.00450   -1.87298
 31 Ti    0.00205    0.00356    2.33508
 32 Ti   -0.00370   -0.02749   -0.78240
 33 O    -0.78505    0.03183    0.00748
 34 O     0.78168    0.02874    0.00067
 35 O    -0.01170    0.04113   -1.03633
 36 O    -0.00066   -0.00977    0.70815
 37 Ti   -0.00248    0.07593   -0.98334
 38 Ti    0.00153    0.01116   -1.15723
 39 O     0.01178   -0.00652    0.19673
 40 O     0.00113   -0.00445    0.19528
 41 O    -0.00247   -0.01046    0.94915
 42 O    -0.00287   -0.02848    1.32459
 43 Ti    0.00320   -0.57462   -1.28640
 44 Ti    0.00110   -0.04013   -3.14989
 45 O    -0.85912    1.57739    0.94874
 46 O     0.86265    1.58416    0.96012
 47 O     0.01204    0.02379    0.82816
 48 O     0.00006   -0.00192    2.00856
 49 Ti   -0.00017    0.00562   -3.11173
 50 Ti    0.00014    0.00283    3.24963
 51 O    -2.37555   -0.00097   -1.01740
 52 O     2.37531   -0.00094   -1.01729
 53 O    -0.00125    0.01268    0.82308
 54 O    -0.00042   -0.00281   -1.87564
 55 Ti    0.00543   -0.00128    2.33423
 56 Ti   -0.00423   -0.04599   -0.77641
 57 O    -0.79241    0.02358    0.01912
 58 O     0.78589    0.02076    0.00464
 59 O    -0.00868    0.04837   -1.06140
 60 O     0.00421    0.03363    0.59697
 61 Ti   -0.00960   -0.08211   -1.00512
 62 Ti   -0.00577    0.05698   -1.07941
 63 O    -0.00192   -0.02308    0.20390
 64 O     0.00822   -0.00608    0.19167
 65 O     0.01098   -0.03805    1.37605
 66 O     0.00082   -0.18120    1.22071
 67 Ti    0.00888    0.67970   -1.23428
 68 Ti    0.02436    1.35432   -1.57246
 69 O    -0.96336   -1.58898    1.04563
 70 O     0.95708   -1.61835    1.06503
 71 O     0.00383   -0.42406    0.23354
 72 N     0.00109    0.04906   -0.13024
 73 N     0.03205   -0.69371    0.09582
 74 O     0.00862    0.52428    0.19479

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.290143    1.699098   24.238389    ( 0.0000,  0.0000,  0.0000)
  73 N      3.261211    0.995794   25.206516    ( 0.0000,  0.0000,  0.0000)
  74 O      3.229234    2.332266   25.716354    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:32:57  -2.92   +inf  -612.153597    3      1      
iter:   2  03:35:28  -3.77  -3.66  -612.175213    2      1      
iter:   3  03:38:00  -4.27  -3.65  -612.159005    3      1      
iter:   4  03:40:30  -4.21  -3.93  -612.160056    3      1      
iter:   5  03:43:02  -5.04  -4.12  -612.162369    3      1      
iter:   6  03:45:32  -5.17  -4.26  -612.161680    2      1      
iter:   7  03:48:03  -5.21  -4.30  -612.162314    3      1      
iter:   8  03:50:35  -5.65  -4.55  -612.161377    2      1      
iter:   9  03:53:07  -6.01  -4.78  -612.161383    2      1      
iter:  10  03:55:38  -6.27  -4.83  -612.160959    2      1      
iter:  11  03:58:05  -6.35  -4.90  -612.161509    2      1      
iter:  12  04:00:29  -6.79  -5.00  -612.161268    2      1      
iter:  13  04:03:01  -7.23  -5.20  -612.161266    2      1      
iter:  14  04:05:31  -7.44  -5.26  -612.161296    2      1      

Converged after 14 iterations.

Dipole moment: (-48.277892, -52.094609, 0.840416) |e|*Ang

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

Kinetic:       +652.031109
Potential:     -808.368383
External:        +0.000000
XC:            -487.280719
Entropy (-ST):   -0.287595
Local:          +31.600495
--------------------------
Free energy:   -612.305093
Extrapolated:  -612.161296

Fermi level: -5.95036

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.15939    0.19777
  0   295     -6.13305    0.19142
  0   296     -5.82576    0.04965
  0   297     -5.48862    0.00217

  1   294     -6.21056    0.41377
  1   295     -6.16238    0.39682
  1   296     -5.81066    0.08813
  1   297     -5.47732    0.00389



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00669
  1 Ti   -0.00011    0.00568   -3.11200
  2 Ti    0.00011   -0.00186    3.25063
  3 O    -2.37712   -0.00035   -1.01834
  4 O     2.37689   -0.00036   -1.01828
  5 O    -0.00011   -0.00238    0.79912
  6 O    -0.00037    0.00608   -1.87640
  7 Ti    0.00323    0.00377    2.31983
  8 Ti   -0.00193    0.07416   -0.74682
  9 O    -0.74200    0.00304   -0.02446
 10 O     0.73632    0.00981   -0.03565
 11 O    -0.01060    0.02963   -1.05861
 12 O    -0.00196   -0.06220    0.60484
 13 Ti   -0.00082    0.01774   -0.98269
 14 Ti    0.00016   -0.05747   -1.06629
 15 O    -0.02849   -0.02931    0.21541
 16 O     0.03481   -0.01744    0.20322
 17 O     0.00936    0.03944    1.36028
 18 O     0.01210    0.11814    1.22271
 19 Ti    0.00294   -0.01891   -1.06982
 20 Ti    0.00302   -1.32720   -1.71142
 21 O    -0.29236    0.01359    0.24239
 22 O     0.29013    0.02125    0.22144
 23 O    -0.00768    0.38289    0.28496
 24 O     0.00001    0.00212    2.00830
 25 Ti   -0.00001   -0.01361   -3.10486
 26 Ti    0.00013   -0.00030    3.24727
 27 O    -2.37606    0.00150   -1.01743
 28 O     2.37583    0.00153   -1.01743
 29 O    -0.00068    0.00864    0.82409
 30 O    -0.00037    0.00449   -1.87311
 31 Ti    0.00205    0.00349    2.33528
 32 Ti   -0.00370   -0.02753   -0.78209
 33 O    -0.78502    0.03182    0.00747
 34 O     0.78165    0.02873    0.00066
 35 O    -0.01170    0.04111   -1.03647
 36 O    -0.00066   -0.00984    0.70801
 37 Ti   -0.00247    0.07595   -0.98333
 38 Ti    0.00152    0.01120   -1.15710
 39 O     0.01190   -0.00652    0.19662
 40 O     0.00101   -0.00445    0.19516
 41 O    -0.00248   -0.01053    0.94917
 42 O    -0.00282   -0.02862    1.32436
 43 Ti    0.00276   -0.57536   -1.28625
 44 Ti    0.00142   -0.04007   -3.15048
 45 O    -0.86054    1.57668    0.94949
 46 O     0.86410    1.58290    0.96203
 47 O     0.01202    0.02371    0.82800
 48 O     0.00006   -0.00192    2.00851
 49 Ti   -0.00017    0.00565   -3.11145
 50 Ti    0.00014    0.00285    3.25004
 51 O    -2.37556   -0.00097   -1.01721
 52 O     2.37532   -0.00093   -1.01711
 53 O    -0.00125    0.01268    0.82301
 54 O    -0.00042   -0.00280   -1.87577
 55 Ti    0.00543   -0.00127    2.33440
 56 Ti   -0.00423   -0.04594   -0.77609
 57 O    -0.79238    0.02358    0.01909
 58 O     0.78587    0.02076    0.00461
 59 O    -0.00868    0.04838   -1.06156
 60 O     0.00421    0.03369    0.59679
 61 Ti   -0.00960   -0.08201   -1.00486
 62 Ti   -0.00576    0.05698   -1.07910
 63 O    -0.00184   -0.02314    0.20377
 64 O     0.00814   -0.00613    0.19153
 65 O     0.01099   -0.03813    1.37559
 66 O     0.00081   -0.18129    1.22026
 67 Ti    0.00893    0.68032   -1.23452
 68 Ti    0.02423    1.35504   -1.57174
 69 O    -0.96347   -1.58961    1.04500
 70 O     0.95715   -1.61895    1.06436
 71 O     0.00383   -0.42461    0.23315
 72 N    -0.00131    0.05942   -0.17004
 73 N     0.04665   -0.78668    0.07325
 74 O     0.00238    0.60654    0.22584

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.292366    1.698618   24.251311    ( 0.0000,  0.0000,  0.0000)
  73 N      3.256881    0.996274   25.217327    ( 0.0000,  0.0000,  0.0000)
  74 O      3.218081    2.333182   25.728634    ( 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  05:10:42  -2.90   +inf  -612.164415    3      1      
iter:   2  05:13:13  -3.77  -3.72  -612.166781    3      1      
iter:   3  05:15:43  -3.81  -3.84  -612.148501    3      1      
iter:   4  05:18:15  -4.23  -3.64  -612.164839    3      1      
iter:   5  05:20:46  -4.99  -4.13  -612.163067    3      1      
iter:   6  05:23:16  -5.13  -4.32  -612.163449    3      1      
iter:   7  05:25:46  -5.09  -4.31  -612.163772    3      1      
iter:   8  05:28:18  -5.59  -4.53  -612.163023    2      1      
iter:   9  05:30:49  -5.90  -4.71  -612.162719    2      1      
iter:  10  05:33:20  -6.29  -4.92  -612.163623    2      1      
iter:  11  05:35:51  -6.51  -4.84  -612.162970    2      1      
iter:  12  05:38:22  -6.99  -5.01  -612.163046    2      1      
iter:  13  05:40:54  -7.00  -5.15  -612.163026    2      1      
iter:  14  05:43:26  -7.19  -5.33  -612.163021    2      1      
iter:  15  05:45:57  -7.67  -5.32  -612.162950    2      1      

Converged after 15 iterations.

Dipole moment: (-48.276701, -52.093448, 0.838216) |e|*Ang

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

Kinetic:       +652.176989
Potential:     -808.488490
External:        +0.000000
XC:            -487.308482
Entropy (-ST):   -0.287768
Local:          +31.600918
--------------------------
Free energy:   -612.306833
Extrapolated:  -612.162950

Fermi level: -5.95246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.16139    0.19775
  0   295     -6.13503    0.19139
  0   296     -5.82795    0.04968
  0   297     -5.49075    0.00217

  1   294     -6.21257    0.41375
  1   295     -6.16437    0.39678
  1   296     -5.81292    0.08825
  1   297     -5.47944    0.00389



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00663
  1 Ti   -0.00011    0.00568   -3.11222
  2 Ti    0.00011   -0.00186    3.25051
  3 O    -2.37704   -0.00035   -1.01852
  4 O     2.37681   -0.00036   -1.01847
  5 O    -0.00011   -0.00238    0.79897
  6 O    -0.00037    0.00608   -1.87648
  7 Ti    0.00323    0.00375    2.31960
  8 Ti   -0.00193    0.07416   -0.74708
  9 O    -0.74200    0.00303   -0.02447
 10 O     0.73632    0.00980   -0.03566
 11 O    -0.01060    0.02963   -1.05860
 12 O    -0.00196   -0.06219    0.60483
 13 Ti   -0.00083    0.01741   -0.98290
 14 Ti    0.00016   -0.05755   -1.06643
 15 O    -0.02849   -0.02929    0.21537
 16 O     0.03481   -0.01742    0.20318
 17 O     0.00934    0.03966    1.36097
 18 O     0.01211    0.11827    1.22273
 19 Ti    0.00293   -0.01888   -1.06937
 20 Ti    0.00352   -1.32979   -1.71487
 21 O    -0.29270    0.01412    0.24324
 22 O     0.29048    0.02176    0.22203
 23 O    -0.00763    0.38288    0.28471
 24 O     0.00001    0.00212    2.00824
 25 Ti   -0.00001   -0.01360   -3.10510
 26 Ti    0.00013   -0.00030    3.24715
 27 O    -2.37598    0.00150   -1.01762
 28 O     2.37576    0.00153   -1.01762
 29 O    -0.00068    0.00864    0.82394
 30 O    -0.00037    0.00450   -1.87318
 31 Ti    0.00205    0.00351    2.33505
 32 Ti   -0.00370   -0.02751   -0.78233
 33 O    -0.78502    0.03182    0.00746
 34 O     0.78164    0.02873    0.00065
 35 O    -0.01170    0.04111   -1.03645
 36 O    -0.00066   -0.00986    0.70797
 37 Ti   -0.00246    0.07602   -0.98383
 38 Ti    0.00152    0.01127   -1.15738
 39 O     0.01188   -0.00653    0.19658
 40 O     0.00103   -0.00445    0.19512
 41 O    -0.00249   -0.01064    0.94893
 42 O    -0.00278   -0.02879    1.32444
 43 Ti    0.00224   -0.57567   -1.28575
 44 Ti    0.00165   -0.03841   -3.15130
 45 O    -0.86158    1.57502    0.95185
 46 O     0.86526    1.58092    0.96524
 47 O     0.01200    0.02367    0.82778
 48 O     0.00006   -0.00192    2.00844
 49 Ti   -0.00017    0.00564   -3.11168
 50 Ti    0.00014    0.00284    3.24992
 51 O    -2.37549   -0.00097   -1.01740
 52 O     2.37524   -0.00094   -1.01729
 53 O    -0.00125    0.01268    0.82287
 54 O    -0.00042   -0.00280   -1.87585
 55 Ti    0.00543   -0.00127    2.33417
 56 Ti   -0.00423   -0.04595   -0.77634
 57 O    -0.79238    0.02358    0.01909
 58 O     0.78586    0.02076    0.00460
 59 O    -0.00868    0.04838   -1.06154
 60 O     0.00421    0.03374    0.59676
 61 Ti   -0.00960   -0.08176   -1.00511
 62 Ti   -0.00576    0.05700   -1.07919
 63 O    -0.00187   -0.02316    0.20371
 64 O     0.00817   -0.00616    0.19148
 65 O     0.01100   -0.03812    1.37542
 66 O     0.00079   -0.18130    1.22021
 67 Ti    0.00897    0.68060   -1.23404
 68 Ti    0.02413    1.35553   -1.57138
 69 O    -0.96347   -1.58949    1.04546
 70 O     0.95712   -1.61881    1.06478
 71 O     0.00378   -0.42466    0.23309
 72 N    -0.05490    0.12452   -0.24472
 73 N     0.06540   -0.87075    0.23236
 74 O    -0.01417    0.59433    0.22497

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.294665    1.698036   24.264205    ( 0.0000,  0.0000,  0.0000)
  73 N      3.252600    0.996512   25.227793    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207089    2.334408   25.740894    ( 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  06:26:48  -2.91   +inf  -612.169467    3      1      
iter:   2  06:29:20  -3.77  -3.72  -612.164630    3      1      
iter:   3  06:31:52  -3.84  -3.80  -612.181750    3      1      
iter:   4  06:34:24  -4.14  -3.65  -612.163740    3      1      
iter:   5  06:36:57  -5.01  -4.13  -612.164628    3      1      
iter:   6  06:39:30  -5.15  -4.30  -612.165250    3      1      
iter:   7  06:42:03  -5.06  -4.30  -612.165294    3      1      
iter:   8  06:44:34  -5.63  -4.59  -612.164865    2      1      
iter:   9  06:47:05  -6.04  -4.72  -612.165513    2      1      
iter:  10  06:49:38  -6.26  -4.73  -612.164367    2      1      
iter:  11  06:52:10  -6.38  -4.78  -612.165002    2      1      
iter:  12  06:54:36  -6.87  -5.00  -612.164972    2      1      
iter:  13  06:57:04  -6.99  -5.08  -612.164866    2      1      
iter:  14  06:59:37  -7.30  -5.19  -612.164992    2      1      
iter:  15  07:02:08  -7.40  -5.42  -612.164921    2      1      

Converged after 15 iterations.

Dipole moment: (-48.275627, -52.092355, 0.835093) |e|*Ang

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

Kinetic:       +652.304702
Potential:     -808.596377
External:        +0.000000
XC:            -487.329907
Entropy (-ST):   -0.287689
Local:          +31.600505
--------------------------
Free energy:   -612.308766
Extrapolated:  -612.164921

Fermi level: -5.95534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.16431    0.19776
  0   295     -6.13794    0.19140
  0   296     -5.83077    0.04965
  0   297     -5.49352    0.00217

  1   294     -6.21549    0.41376
  1   295     -6.16729    0.39679
  1   296     -5.81582    0.08825
  1   297     -5.48220    0.00388



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00671
  1 Ti   -0.00011    0.00567   -3.11213
  2 Ti    0.00011   -0.00186    3.25019
  3 O    -2.37704   -0.00035   -1.01856
  4 O     2.37681   -0.00036   -1.01851
  5 O    -0.00011   -0.00238    0.79911
  6 O    -0.00037    0.00608   -1.87636
  7 Ti    0.00323    0.00378    2.32006
  8 Ti   -0.00193    0.07417   -0.74684
  9 O    -0.74198    0.00304   -0.02434
 10 O     0.73630    0.00981   -0.03553
 11 O    -0.01060    0.02963   -1.05855
 12 O    -0.00196   -0.06211    0.60496
 13 Ti   -0.00083    0.01719   -0.98203
 14 Ti    0.00015   -0.05763   -1.06499
 15 O    -0.02854   -0.02923    0.21564
 16 O     0.03485   -0.01735    0.20345
 17 O     0.00933    0.04005    1.36124
 18 O     0.01213    0.11841    1.22306
 19 Ti    0.00293   -0.01684   -1.06879
 20 Ti    0.00396   -1.33178   -1.71573
 21 O    -0.29326    0.01492    0.24380
 22 O     0.29106    0.02262    0.22246
 23 O    -0.00748    0.38312    0.28434
 24 O     0.00001    0.00212    2.00833
 25 Ti   -0.00001   -0.01360   -3.10500
 26 Ti    0.00013   -0.00030    3.24683
 27 O    -2.37599    0.00150   -1.01765
 28 O     2.37576    0.00153   -1.01766
 29 O    -0.00068    0.00864    0.82409
 30 O    -0.00037    0.00450   -1.87307
 31 Ti    0.00205    0.00348    2.33549
 32 Ti   -0.00370   -0.02759   -0.78214
 33 O    -0.78500    0.03181    0.00758
 34 O     0.78163    0.02872    0.00077
 35 O    -0.01170    0.04110   -1.03640
 36 O    -0.00066   -0.00985    0.70803
 37 Ti   -0.00245    0.07609   -0.98295
 38 Ti    0.00151    0.01084   -1.15664
 39 O     0.01186   -0.00656    0.19688
 40 O     0.00105   -0.00448    0.19542
 41 O    -0.00250   -0.01089    0.94925
 42 O    -0.00274   -0.02904    1.32432
 43 Ti    0.00172   -0.57774   -1.28476
 44 Ti    0.00195   -0.03864   -3.14974
 45 O    -0.86347    1.57368    0.95424
 46 O     0.86722    1.57917    0.96853
 47 O     0.01195    0.02353    0.82709
 48 O     0.00006   -0.00192    2.00852
 49 Ti   -0.00017    0.00565   -3.11160
 50 Ti    0.00014    0.00284    3.24960
 51 O    -2.37549   -0.00097   -1.01744
 52 O     2.37524   -0.00094   -1.01733
 53 O    -0.00125    0.01268    0.82302
 54 O    -0.00042   -0.00280   -1.87574
 55 Ti    0.00543   -0.00126    2.33452
 56 Ti   -0.00423   -0.04589   -0.77615
 57 O    -0.79235    0.02358    0.01917
 58 O     0.78584    0.02076    0.00468
 59 O    -0.00868    0.04839   -1.06150
 60 O     0.00421    0.03371    0.59682
 61 Ti   -0.00960   -0.08158   -1.00453
 62 Ti   -0.00576    0.05750   -1.07822
 63 O    -0.00185   -0.02319    0.20381
 64 O     0.00815   -0.00620    0.19158
 65 O     0.01101   -0.03786    1.37520
 66 O     0.00078   -0.18120    1.21987
 67 Ti    0.00897    0.68068   -1.23373
 68 Ti    0.02406    1.35721   -1.57073
 69 O    -0.96338   -1.58960    1.04555
 70 O     0.95702   -1.61889    1.06481
 71 O     0.00371   -0.42470    0.23260
 72 N    -0.00520    0.26312   -0.33188
 73 N     0.04291   -0.95555    0.36242
 74 O    -0.00156    0.56395    0.20772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.297083    1.697507   24.277111    ( 0.0000,  0.0000,  0.0000)
  73 N      3.248271    0.996747   25.238200    ( 0.0000,  0.0000,  0.0000)
  74 O      3.196115    2.335646   25.753173    ( 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  07:40:00  -2.92   +inf  -612.168685    3      1      
iter:   2  07:42:28  -3.77  -3.72  -612.170441    3      1      
iter:   3  07:45:01  -3.77  -3.83  -612.153683    3      1      
iter:   4  07:47:32  -4.30  -3.67  -612.169068    3      1      
iter:   5  07:50:03  -4.97  -4.11  -612.167028    3      1      
iter:   6  07:52:34  -5.12  -4.29  -612.167339    3      1      
iter:   7  07:55:04  -5.05  -4.30  -612.167690    3      1      
iter:   8  07:57:34  -5.55  -4.50  -612.166918    2      1      
iter:   9  08:00:05  -5.91  -4.70  -612.166377    2      1      
iter:  10  08:02:36  -6.28  -4.82  -612.167688    2      1      
iter:  11  08:05:08  -6.46  -4.76  -612.166848    2      1      
iter:  12  08:07:39  -7.00  -5.01  -612.166897    2      1      
iter:  13  08:10:10  -6.96  -5.10  -612.166867    2      1      
iter:  14  08:12:41  -7.43  -5.29  -612.166886    2      1      

Converged after 14 iterations.

Dipole moment: (-48.274471, -52.092262, 0.832441) |e|*Ang

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

Kinetic:       +652.424174
Potential:     -808.697392
External:        +0.000000
XC:            -487.349316
Entropy (-ST):   -0.287653
Local:          +31.599474
--------------------------
Free energy:   -612.310713
Extrapolated:  -612.166886

Fermi level: -5.95776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.16674    0.19776
  0   295     -6.14035    0.19139
  0   296     -5.83314    0.04964
  0   297     -5.49588    0.00217

  1   294     -6.21793    0.41376
  1   295     -6.16971    0.39679
  1   296     -5.81827    0.08827
  1   297     -5.48455    0.00388



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00689
  1 Ti   -0.00011    0.00567   -3.11222
  2 Ti    0.00011   -0.00186    3.25039
  3 O    -2.37710   -0.00035   -1.01832
  4 O     2.37687   -0.00036   -1.01826
  5 O    -0.00011   -0.00237    0.79911
  6 O    -0.00037    0.00607   -1.87643
  7 Ti    0.00323    0.00376    2.31969
  8 Ti   -0.00193    0.07415   -0.74699
  9 O    -0.74198    0.00303   -0.02444
 10 O     0.73630    0.00980   -0.03563
 11 O    -0.01060    0.02963   -1.05875
 12 O    -0.00196   -0.06213    0.60483
 13 Ti   -0.00084    0.01698   -0.98275
 14 Ti    0.00015   -0.05762   -1.06613
 15 O    -0.02837   -0.02923    0.21530
 16 O     0.03469   -0.01736    0.20312
 17 O     0.00930    0.04020    1.36128
 18 O     0.01216    0.11857    1.22216
 19 Ti    0.00303   -0.01902   -1.06812
 20 Ti    0.00433   -1.33418   -1.71877
 21 O    -0.29361    0.01527    0.24407
 22 O     0.29141    0.02312    0.22277
 23 O    -0.00716    0.38321    0.28430
 24 O     0.00001    0.00212    2.00851
 25 Ti   -0.00001   -0.01360   -3.10510
 26 Ti    0.00013   -0.00030    3.24702
 27 O    -2.37604    0.00150   -1.01741
 28 O     2.37581    0.00153   -1.01742
 29 O    -0.00068    0.00864    0.82408
 30 O    -0.00037    0.00450   -1.87314
 31 Ti    0.00205    0.00349    2.33513
 32 Ti   -0.00370   -0.02753   -0.78222
 33 O    -0.78500    0.03182    0.00749
 34 O     0.78162    0.02873    0.00068
 35 O    -0.01169    0.04110   -1.03658
 36 O    -0.00066   -0.00990    0.70792
 37 Ti   -0.00244    0.07624   -0.98395
 38 Ti    0.00151    0.01138   -1.15712
 39 O     0.01201   -0.00650    0.19660
 40 O     0.00091   -0.00443    0.19512
 41 O    -0.00251   -0.01078    0.94952
 42 O    -0.00269   -0.02895    1.32412
 43 Ti    0.00131   -0.57578   -1.28399
 44 Ti    0.00221   -0.03624   -3.14892
 45 O    -0.86468    1.57242    0.95635
 46 O     0.86850    1.57745    0.97165
 47 O     0.01192    0.02347    0.82708
 48 O     0.00006   -0.00193    2.00870
 49 Ti   -0.00017    0.00565   -3.11169
 50 Ti    0.00014    0.00285    3.24980
 51 O    -2.37554   -0.00097   -1.01720
 52 O     2.37529   -0.00094   -1.01709
 53 O    -0.00125    0.01268    0.82300
 54 O    -0.00042   -0.00280   -1.87581
 55 Ti    0.00543   -0.00125    2.33425
 56 Ti   -0.00423   -0.04593   -0.77624
 57 O    -0.79236    0.02358    0.01912
 58 O     0.78584    0.02076    0.00464
 59 O    -0.00868    0.04837   -1.06171
 60 O     0.00421    0.03378    0.59666
 61 Ti   -0.00961   -0.08153   -1.00474
 62 Ti   -0.00575    0.05695   -1.07856
 63 O    -0.00180   -0.02323    0.20366
 64 O     0.00810   -0.00624    0.19143
 65 O     0.01101   -0.03826    1.37483
 66 O     0.00078   -0.18152    1.21951
 67 Ti    0.00904    0.68083   -1.23304
 68 Ti    0.02396    1.35612   -1.57001
 69 O    -0.96376   -1.58996    1.04534
 70 O     0.95736   -1.61924    1.06455
 71 O     0.00371   -0.42490    0.23296
 72 N    -0.00427    0.36666   -0.44478
 73 N     0.01430   -1.02282    0.46409
 74 O    -0.02400    0.54426    0.20200

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.294493    1.692416   24.292647    ( 0.0000,  0.0000,  0.0000)
  73 N      3.245158    0.992275   25.248069    ( 0.0000,  0.0000,  0.0000)
  74 O      3.183682    2.341263   25.766290    ( 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  09:18:02  -2.72   +inf  -612.180247    4      1      
iter:   2  09:20:35  -3.52  -3.47  -612.181833    3      1      
iter:   3  09:23:07  -3.45  -3.58  -612.147954    3      1      
iter:   4  09:25:31  -3.86  -3.38  -612.175913    3      1      
iter:   5  09:28:02  -4.69  -3.85  -612.171728    3      1      
iter:   6  09:30:34  -4.82  -4.02  -612.171815    3      1      
iter:   7  09:33:06  -4.50  -4.05  -612.172840    3      1      
iter:   8  09:35:39  -5.01  -4.27  -612.171266    2      1      
iter:   9  09:38:13  -5.42  -4.46  -612.172107    2      1      
iter:  10  09:40:44  -5.63  -4.56  -612.170323    2      1      
iter:  11  09:43:15  -5.92  -4.60  -612.171482    2      1      
iter:  12  09:45:37  -6.35  -4.67  -612.171225    2      1      
iter:  13  09:48:08  -6.42  -4.95  -612.171304    2      1      
iter:  14  09:50:39  -7.08  -5.03  -612.171403    2      1      
iter:  15  09:53:10  -6.82  -5.02  -612.171198    2      1      
iter:  16  09:55:40  -7.44  -5.33  -612.171247    2      1      

Converged after 16 iterations.

Dipole moment: (-48.273251, -52.106825, 0.823617) |e|*Ang

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

Kinetic:       +652.455395
Potential:     -808.756916
External:        +0.000000
XC:            -487.323395
Entropy (-ST):   -0.287719
Local:          +31.597529
--------------------------
Free energy:   -612.315107
Extrapolated:  -612.171247

Fermi level: -5.96589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.17483    0.19775
  0   295     -6.14852    0.19140
  0   296     -5.84126    0.04963
  0   297     -5.50407    0.00217

  1   294     -6.22600    0.41375
  1   295     -6.17783    0.39679
  1   296     -5.82648    0.08834
  1   297     -5.49274    0.00388



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00735
  1 Ti   -0.00011    0.00565   -3.11197
  2 Ti    0.00011   -0.00185    3.25013
  3 O    -2.37685   -0.00035   -1.01837
  4 O     2.37662   -0.00036   -1.01832
  5 O    -0.00011   -0.00238    0.79916
  6 O    -0.00037    0.00608   -1.87635
  7 Ti    0.00323    0.00360    2.31939
  8 Ti   -0.00193    0.07419   -0.74744
  9 O    -0.74210    0.00304   -0.02446
 10 O     0.73642    0.00981   -0.03565
 11 O    -0.01060    0.02965   -1.05847
 12 O    -0.00196   -0.06209    0.60518
 13 Ti   -0.00083    0.01652   -0.98308
 14 Ti    0.00015   -0.05784   -1.06641
 15 O    -0.02837   -0.02918    0.21541
 16 O     0.03469   -0.01730    0.20323
 17 O     0.00933    0.04037    1.36240
 18 O     0.01213    0.11861    1.22265
 19 Ti    0.00285   -0.01851   -1.06829
 20 Ti    0.00435   -1.33742   -1.72151
 21 O    -0.29414    0.01612    0.24493
 22 O     0.29191    0.02394    0.22347
 23 O    -0.00737    0.38301    0.28470
 24 O     0.00001    0.00211    2.00897
 25 Ti   -0.00001   -0.01358   -3.10484
 26 Ti    0.00013   -0.00028    3.24681
 27 O    -2.37579    0.00149   -1.01747
 28 O     2.37557    0.00153   -1.01747
 29 O    -0.00068    0.00864    0.82411
 30 O    -0.00037    0.00449   -1.87305
 31 Ti    0.00205    0.00367    2.33482
 32 Ti   -0.00370   -0.02742   -0.78261
 33 O    -0.78512    0.03182    0.00747
 34 O     0.78174    0.02873    0.00066
 35 O    -0.01170    0.04111   -1.03629
 36 O    -0.00066   -0.00994    0.70825
 37 Ti   -0.00244    0.07628   -0.98481
 38 Ti    0.00150    0.01164   -1.15765
 39 O     0.01204   -0.00651    0.19665
 40 O     0.00088   -0.00444    0.19519
 41 O    -0.00249   -0.01098    0.94939
 42 O    -0.00273   -0.02924    1.32434
 43 Ti    0.00150   -0.57557   -1.28242
 44 Ti    0.00198   -0.03395   -3.14722
 45 O    -0.86660    1.56956    0.96081
 46 O     0.87025    1.57489    0.97519
 47 O     0.01182    0.02311    0.82542
 48 O     0.00006   -0.00191    2.00917
 49 Ti   -0.00017    0.00564   -3.11138
 50 Ti    0.00014    0.00281    3.24958
 51 O    -2.37530   -0.00097   -1.01724
 52 O     2.37505   -0.00093   -1.01713
 53 O    -0.00125    0.01268    0.82304
 54 O    -0.00042   -0.00280   -1.87572
 55 Ti    0.00543   -0.00127    2.33406
 56 Ti   -0.00423   -0.04607   -0.77662
 57 O    -0.79249    0.02358    0.01912
 58 O     0.78597    0.02076    0.00464
 59 O    -0.00868    0.04837   -1.06146
 60 O     0.00421    0.03379    0.59703
 61 Ti   -0.00960   -0.08108   -1.00547
 62 Ti   -0.00576    0.05693   -1.07872
 63 O    -0.00185   -0.02329    0.20370
 64 O     0.00815   -0.00630    0.19147
 65 O     0.01101   -0.03805    1.37495
 66 O     0.00077   -0.18131    1.21956
 67 Ti    0.00901    0.68017   -1.23273
 68 Ti    0.02402    1.35680   -1.57023
 69 O    -0.96373   -1.58945    1.04565
 70 O     0.95735   -1.61872    1.06488
 71 O     0.00369   -0.42423    0.23208
 72 N     0.02574    0.55770   -0.63843
 73 N    -0.00203   -1.11242    0.70671
 74 O    -0.00468    0.40938    0.06772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.283704    1.676498   24.312030    ( 0.0000,  0.0000,  0.0000)
  73 N      3.244367    0.975508   25.253813    ( 0.0000,  0.0000,  0.0000)
  74 O      3.169600    2.358672   25.781630    ( 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  10:58:37  -2.17   +inf  -612.206756    4      1      
iter:   2  11:00:43  -2.93  -3.12  -612.221445    3      1      
iter:   3  11:02:48  -3.16  -3.18  -612.142241    4      1      
iter:   4  11:04:53  -3.18  -2.97  -612.187712    3      1      
iter:   5  11:06:59  -4.01  -3.43  -612.166224    3      1      
iter:   6  11:09:04  -3.64  -3.54  -612.162140    3      1      
iter:   7  11:11:09  -3.91  -3.71  -612.175047    2      1      
iter:   8  11:13:15  -4.25  -3.83  -612.170352    2      1      
iter:   9  11:15:20  -4.61  -4.04  -612.169012    3      1      
iter:  10  11:17:26  -4.83  -4.21  -612.169426    3      1      
iter:  11  11:19:30  -5.10  -4.26  -612.168147    2      1      
iter:  12  11:21:35  -5.25  -4.43  -612.169163    2      1      
iter:  13  11:23:40  -5.63  -4.59  -612.168614    2      1      
iter:  14  11:25:45  -5.85  -4.79  -612.168756    2      1      
iter:  15  11:27:51  -6.08  -4.85  -612.168027    2      1      
iter:  16  11:29:56  -6.41  -4.84  -612.168642    2      1      
iter:  17  11:32:01  -6.70  -5.02  -612.168547    1      1      
iter:  18  11:34:06  -6.88  -5.17  -612.168473    2      1      
iter:  19  11:36:11  -7.19  -5.22  -612.168510    2      1      
iter:  20  11:38:16  -7.31  -5.26  -612.168460    2      1      
iter:  21  11:40:20  -7.62  -5.67  -612.168478    2      1      

Converged after 21 iterations.

Dipole moment: (-48.271764, -52.162197, 0.800340) |e|*Ang

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

Kinetic:       +652.146305
Potential:     -808.619813
External:        +0.000000
XC:            -487.142923
Entropy (-ST):   -0.287960
Local:          +31.591933
--------------------------
Free energy:   -612.312458
Extrapolated:  -612.168478

Fermi level: -5.98762

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.19640    0.19771
  0   295     -6.17033    0.19142
  0   296     -5.86304    0.04965
  0   297     -5.52610    0.00218

  1   294     -6.24755    0.41370
  1   295     -6.19953    0.39677
  1   296     -5.84841    0.08847
  1   297     -5.51484    0.00390



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00731
  1 Ti   -0.00011    0.00566   -3.11254
  2 Ti    0.00011   -0.00186    3.24893
  3 O    -2.37689   -0.00035   -1.01826
  4 O     2.37666   -0.00037   -1.01821
  5 O    -0.00011   -0.00237    0.79959
  6 O    -0.00037    0.00608   -1.87594
  7 Ti    0.00323    0.00373    2.31953
  8 Ti   -0.00193    0.07416   -0.74761
  9 O    -0.74204    0.00304   -0.02427
 10 O     0.73636    0.00981   -0.03545
 11 O    -0.01061    0.02965   -1.05819
 12 O    -0.00196   -0.06211    0.60572
 13 Ti   -0.00083    0.01637   -0.98335
 14 Ti    0.00017   -0.05782   -1.06660
 15 O    -0.02830   -0.02903    0.21562
 16 O     0.03462   -0.01717    0.20342
 17 O     0.00938    0.04082    1.36362
 18 O     0.01206    0.11864    1.22297
 19 Ti    0.00255   -0.02018   -1.06904
 20 Ti    0.00359   -1.33928   -1.72629
 21 O    -0.29437    0.01716    0.24639
 22 O     0.29205    0.02477    0.22488
 23 O    -0.00812    0.38188    0.28585
 24 O     0.00001    0.00212    2.00892
 25 Ti   -0.00001   -0.01360   -3.10542
 26 Ti    0.00013   -0.00030    3.24556
 27 O    -2.37583    0.00150   -1.01736
 28 O     2.37561    0.00153   -1.01737
 29 O    -0.00068    0.00864    0.82455
 30 O    -0.00037    0.00450   -1.87265
 31 Ti    0.00205    0.00350    2.33497
 32 Ti   -0.00370   -0.02753   -0.78284
 33 O    -0.78507    0.03181    0.00766
 34 O     0.78169    0.02872    0.00085
 35 O    -0.01170    0.04108   -1.03607
 36 O    -0.00067   -0.01001    0.70873
 37 Ti   -0.00248    0.07669   -0.98495
 38 Ti    0.00152    0.01158   -1.15748
 39 O     0.01211   -0.00663    0.19692
 40 O     0.00080   -0.00456    0.19547
 41 O    -0.00246   -0.01126    0.95036
 42 O    -0.00284   -0.02979    1.32439
 43 Ti    0.00286   -0.57148   -1.27939
 44 Ti    0.00089   -0.02938   -3.14266
 45 O    -0.87014    1.56535    0.96911
 46 O     0.87330    1.57191    0.97993
 47 O     0.01149    0.02230    0.82196
 48 O     0.00006   -0.00192    2.00911
 49 Ti   -0.00017    0.00566   -3.11201
 50 Ti    0.00014    0.00284    3.24834
 51 O    -2.37534   -0.00097   -1.01715
 52 O     2.37509   -0.00094   -1.01704
 53 O    -0.00124    0.01268    0.82348
 54 O    -0.00042   -0.00280   -1.87531
 55 Ti    0.00543   -0.00124    2.33410
 56 Ti   -0.00423   -0.04595   -0.77685
 57 O    -0.79243    0.02358    0.01929
 58 O     0.78591    0.02076    0.00481
 59 O    -0.00868    0.04839   -1.06125
 60 O     0.00421    0.03393    0.59746
 61 Ti   -0.00960   -0.08130   -1.00514
 62 Ti   -0.00576    0.05696   -1.07844
 63 O    -0.00179   -0.02332    0.20390
 64 O     0.00809   -0.00632    0.19167
 65 O     0.01100   -0.03795    1.37532
 66 O     0.00080   -0.18093    1.21935
 67 Ti    0.00899    0.67776   -1.23019
 68 Ti    0.02421    1.35419   -1.57143
 69 O    -0.96420   -1.58912    1.04541
 70 O     0.95788   -1.61839    1.06470
 71 O     0.00376   -0.42240    0.23291
 72 N     0.00261    1.04758   -0.86397
 73 N    -0.01460   -1.09746    1.23734
 74 O     0.00258   -0.07109   -0.31171

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.263398    1.654359   24.327678    ( 0.0000,  0.0000,  0.0000)
  73 N      3.247816    0.952383   25.253087    ( 0.0000,  0.0000,  0.0000)
  74 O      3.158864    2.379220   25.791181    ( 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  12:20:04  -2.00   +inf  -612.186072    4      1      
iter:   2  12:22:37  -2.76  -3.18  -612.167301    3      1      
iter:   3  12:25:10  -2.80  -3.25  -612.179752    3      1      
iter:   4  12:27:44  -3.29  -3.21  -612.126749    3      1      
iter:   5  12:30:17  -3.85  -3.37  -612.143606    3      1      
iter:   6  12:32:51  -3.84  -3.53  -612.135053    3      1      
iter:   7  12:35:22  -3.54  -3.63  -612.138887    3      1      
iter:   8  12:37:54  -4.14  -3.91  -612.133243    2      1      
iter:   9  12:40:25  -4.63  -4.07  -612.135030    2      1      
iter:  10  12:42:57  -4.81  -4.16  -612.133440    2      1      
iter:  11  12:45:30  -4.97  -4.23  -612.136160    3      1      
iter:  12  12:48:02  -5.24  -4.21  -612.134080    2      1      
iter:  13  12:50:34  -5.37  -4.45  -612.134058    2      1      
iter:  14  12:53:07  -5.58  -4.60  -612.134487    2      1      
iter:  15  12:55:39  -5.83  -4.80  -612.134928    2      1      
iter:  16  12:58:10  -6.09  -4.85  -612.134552    2      1      
iter:  17  13:00:41  -6.28  -4.96  -612.134695    2      1      
iter:  18  13:03:12  -6.59  -5.10  -612.134640    2      1      
iter:  19  13:05:43  -6.74  -5.17  -612.134803    2      1      
iter:  20  13:08:14  -6.93  -5.27  -612.134742    2      1      
iter:  21  13:10:45  -7.05  -5.46  -612.134781    2      1      
iter:  22  13:13:15  -7.12  -5.40  -612.134728    2      1      
iter:  23  13:15:41  -7.52  -5.43  -612.134830    2      1      

Converged after 23 iterations.

Dipole moment: (-48.271252, -52.243360, 0.775719) |e|*Ang

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

Kinetic:       +652.040968
Potential:     -808.649910
External:        +0.000000
XC:            -486.969381
Entropy (-ST):   -0.288160
Local:          +31.587574
--------------------------
Free energy:   -612.278910
Extrapolated:  -612.134830

Fermi level: -6.01047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.21912    0.19769
  0   295     -6.19323    0.19144
  0   296     -5.88589    0.04965
  0   297     -5.54906    0.00218

  1   294     -6.27027    0.41366
  1   295     -6.22234    0.39676
  1   296     -5.87145    0.08861
  1   297     -5.53792    0.00391



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00802
  1 Ti   -0.00011    0.00566   -3.11280
  2 Ti    0.00011   -0.00186    3.24817
  3 O    -2.37674   -0.00035   -1.01793
  4 O     2.37651   -0.00037   -1.01787
  5 O    -0.00011   -0.00237    0.79995
  6 O    -0.00037    0.00608   -1.87561
  7 Ti    0.00323    0.00373    2.31920
  8 Ti   -0.00193    0.07414   -0.74811
  9 O    -0.74210    0.00302   -0.02419
 10 O     0.73642    0.00979   -0.03538
 11 O    -0.01061    0.02965   -1.05796
 12 O    -0.00196   -0.06216    0.60607
 13 Ti   -0.00081    0.01615   -0.98404
 14 Ti    0.00020   -0.05783   -1.06733
 15 O    -0.02822   -0.02899    0.21566
 16 O     0.03455   -0.01714    0.20344
 17 O     0.00949    0.04119    1.36489
 18 O     0.01191    0.11853    1.22305
 19 Ti    0.00230   -0.02159   -1.07075
 20 Ti    0.00135   -1.34056   -1.73067
 21 O    -0.29465    0.01757    0.24768
 22 O     0.29206    0.02441    0.22574
 23 O    -0.00929    0.37981    0.28654
 24 O     0.00001    0.00212    2.00966
 25 Ti   -0.00001   -0.01362   -3.10568
 26 Ti    0.00013   -0.00030    3.24481
 27 O    -2.37568    0.00150   -1.01702
 28 O     2.37545    0.00153   -1.01703
 29 O    -0.00068    0.00864    0.82493
 30 O    -0.00037    0.00451   -1.87232
 31 Ti    0.00205    0.00349    2.33463
 32 Ti   -0.00370   -0.02753   -0.78334
 33 O    -0.78511    0.03184    0.00773
 34 O     0.78174    0.02875    0.00092
 35 O    -0.01170    0.04109   -1.03585
 36 O    -0.00067   -0.01003    0.70913
 37 Ti   -0.00254    0.07701   -0.98567
 38 Ti    0.00155    0.01175   -1.15775
 39 O     0.01222   -0.00667    0.19697
 40 O     0.00068   -0.00459    0.19556
 41 O    -0.00239   -0.01139    0.95116
 42 O    -0.00307   -0.03009    1.32424
 43 Ti    0.00559   -0.56659   -1.27661
 44 Ti   -0.00116   -0.02553   -3.13734
 45 O    -0.87357    1.56077    0.97741
 46 O     0.87582    1.56998    0.98180
 47 O     0.01116    0.02232    0.81721
 48 O     0.00006   -0.00193    2.00983
 49 Ti   -0.00017    0.00568   -3.11227
 50 Ti    0.00014    0.00285    3.24758
 51 O    -2.37518   -0.00097   -1.01681
 52 O     2.37493   -0.00094   -1.01670
 53 O    -0.00124    0.01267    0.82385
 54 O    -0.00042   -0.00282   -1.87498
 55 Ti    0.00543   -0.00123    2.33377
 56 Ti   -0.00423   -0.04594   -0.77734
 57 O    -0.79247    0.02357    0.01936
 58 O     0.78595    0.02075    0.00488
 59 O    -0.00868    0.04838   -1.06103
 60 O     0.00421    0.03401    0.59781
 61 Ti   -0.00959   -0.08143   -1.00547
 62 Ti   -0.00577    0.05682   -1.07869
 63 O    -0.00168   -0.02333    0.20393
 64 O     0.00798   -0.00631    0.19169
 65 O     0.01098   -0.03790    1.37586
 66 O     0.00081   -0.18063    1.21918
 67 Ti    0.00893    0.67434   -1.22819
 68 Ti    0.02444    1.35121   -1.57397
 69 O    -0.96472   -1.58840    1.04468
 70 O     0.95853   -1.61771    1.06416
 71 O     0.00397   -0.42033    0.23337
 72 N    -0.00582    1.63575   -1.30862
 73 N    -0.02627   -1.21861    2.06683
 74 O     0.07898   -0.49764   -0.66153

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.236793    1.631183   24.334758    ( 0.0000,  0.0000,  0.0000)
  73 N      3.252547    0.927814   25.258778    ( 0.0000,  0.0000,  0.0000)
  74 O      3.148066    2.396706   25.802859    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:39:53  -2.05   +inf  -612.088044    5      1      
iter:   2  13:42:24  -2.57  -2.70  -612.380510    3      1      
iter:   3  13:44:56  -3.12  -2.76  -612.204756    3      1      
iter:   4  13:47:27  -2.67  -2.97  -612.326438    4      1      
iter:   5  13:49:59  -3.36  -2.26  -612.082542    3      1      
iter:   6  13:52:33  -3.35  -2.57  -612.097966    3      1      
iter:   7  13:55:06  -3.45  -3.44  -612.138914    3      1      
iter:   8  13:57:38  -3.40  -3.28  -612.216054    3      1      
iter:   9  14:00:10  -3.63  -3.05  -612.203305    2      1      
iter:  10  14:02:42  -4.02  -3.09  -612.148265    3      1      
iter:  11  14:05:10  -3.85  -3.30  -612.098557    3      1      
iter:  12  14:07:44  -4.32  -3.81  -612.091958    3      1      
iter:  13  14:10:17  -4.82  -3.82  -612.105437    3      1      
iter:  14  14:12:49  -4.58  -3.84  -612.086710    3      1      
iter:  15  14:15:20  -4.99  -3.73  -612.101243    3      1      
iter:  16  14:17:51  -5.41  -4.07  -612.097124    3      1      
iter:  17  14:20:21  -5.53  -4.33  -612.098428    2      1      
iter:  18  14:22:53  -5.79  -4.40  -612.098276    2      1      
iter:  19  14:25:25  -6.01  -4.57  -612.097558    2      1      
iter:  20  14:27:58  -6.18  -4.85  -612.097647    2      1      
iter:  21  14:30:31  -6.37  -4.92  -612.097571    2      1      
iter:  22  14:33:03  -6.59  -4.97  -612.097670    2      1      
iter:  23  14:35:35  -6.87  -5.04  -612.097687    2      1      
iter:  24  14:37:57  -7.03  -5.21  -612.097748    2      1      
iter:  25  14:40:18  -7.12  -5.25  -612.097823    2      1      
iter:  26  14:42:39  -7.28  -5.32  -612.097522    2      1      
iter:  27  14:45:00  -7.55  -5.38  -612.097740    2      1      

Converged after 27 iterations.

Dipole moment: (-48.271808, -52.334729, 0.755790) |e|*Ang

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

Kinetic:       +650.481877
Potential:     -807.539946
External:        +0.000000
XC:            -486.480464
Entropy (-ST):   -0.288718
Local:          +31.585153
--------------------------
Free energy:   -612.242099
Extrapolated:  -612.097740

Fermi level: -6.02902

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.23747    0.19764
  0   295     -6.21160    0.19139
  0   296     -5.90457    0.04970
  0   297     -5.56742    0.00218

  1   294     -6.28861    0.41360
  1   295     -6.24071    0.39668
  1   296     -5.89027    0.08880
  1   297     -5.55657    0.00391



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00864
  1 Ti   -0.00011    0.00565   -3.11272
  2 Ti    0.00011   -0.00186    3.24767
  3 O    -2.37655   -0.00035   -1.01784
  4 O     2.37632   -0.00036   -1.01778
  5 O    -0.00011   -0.00236    0.80010
  6 O    -0.00037    0.00608   -1.87539
  7 Ti    0.00323    0.00370    2.31950
  8 Ti   -0.00194    0.07416   -0.74778
  9 O    -0.74200    0.00304   -0.02403
 10 O     0.73632    0.00981   -0.03522
 11 O    -0.01061    0.02965   -1.05793
 12 O    -0.00197   -0.06210    0.60629
 13 Ti   -0.00079    0.01597   -0.98403
 14 Ti    0.00024   -0.05797   -1.06679
 15 O    -0.02805   -0.02895    0.21564
 16 O     0.03438   -0.01712    0.20342
 17 O     0.00965    0.04149    1.36550
 18 O     0.01172    0.11840    1.22225
 19 Ti    0.00226   -0.02032   -1.07036
 20 Ti   -0.00205   -1.34208   -1.73206
 21 O    -0.29513    0.01769    0.24850
 22 O     0.29210    0.02314    0.22548
 23 O    -0.01063    0.37790    0.28382
 24 O     0.00001    0.00212    2.01027
 25 Ti   -0.00001   -0.01363   -3.10560
 26 Ti    0.00013   -0.00030    3.24431
 27 O    -2.37549    0.00150   -1.01694
 28 O     2.37526    0.00153   -1.01694
 29 O    -0.00068    0.00863    0.82506
 30 O    -0.00037    0.00450   -1.87211
 31 Ti    0.00206    0.00351    2.33490
 32 Ti   -0.00370   -0.02751   -0.78301
 33 O    -0.78503    0.03183    0.00790
 34 O     0.78165    0.02874    0.00108
 35 O    -0.01170    0.04107   -1.03579
 36 O    -0.00068   -0.01007    0.70950
 37 Ti   -0.00261    0.07695   -0.98611
 38 Ti    0.00159    0.01183   -1.15718
 39 O     0.01246   -0.00669    0.19692
 40 O     0.00042   -0.00462    0.19557
 41 O    -0.00229   -0.01158    0.95139
 42 O    -0.00337   -0.03018    1.32339
 43 Ti    0.00905   -0.56462   -1.27230
 44 Ti   -0.00373   -0.02460   -3.13240
 45 O    -0.87694    1.55716    0.98417
 46 O     0.87797    1.57005    0.98074
 47 O     0.01087    0.02313    0.81198
 48 O     0.00006   -0.00193    2.01045
 49 Ti   -0.00017    0.00569   -3.11218
 50 Ti    0.00014    0.00284    3.24708
 51 O    -2.37500   -0.00097   -1.01672
 52 O     2.37475   -0.00093   -1.01661
 53 O    -0.00124    0.01267    0.82398
 54 O    -0.00042   -0.00281   -1.87476
 55 Ti    0.00543   -0.00122    2.33406
 56 Ti   -0.00424   -0.04597   -0.77700
 57 O    -0.79239    0.02356    0.01953
 58 O     0.78587    0.02074    0.00505
 59 O    -0.00868    0.04838   -1.06098
 60 O     0.00421    0.03402    0.59802
 61 Ti   -0.00957   -0.08121   -1.00558
 62 Ti   -0.00579    0.05687   -1.07808
 63 O    -0.00146   -0.02334    0.20390
 64 O     0.00775   -0.00631    0.19166
 65 O     0.01099   -0.03782    1.37604
 66 O     0.00079   -0.18044    1.21834
 67 Ti    0.00882    0.67105   -1.22592
 68 Ti    0.02457    1.34998   -1.57568
 69 O    -0.96554   -1.58802    1.04439
 70 O     0.95953   -1.61739    1.06411
 71 O     0.00427   -0.41927    0.23301
 72 N    -0.05929    1.61036   -0.71938
 73 N    -0.02529   -0.60193    1.92670
 74 O     0.12801   -1.03646   -1.03418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.213721    1.614543   24.340925    ( 0.0000,  0.0000,  0.0000)
  73 N      3.258450    0.917473   25.262209    ( 0.0000,  0.0000,  0.0000)
  74 O      3.144650    2.398974   25.802793    ( 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  14:57:33  -2.55   +inf  -612.101463    3      1      
iter:   2  15:00:05  -3.23  -3.36  -612.053176    3      1      
iter:   3  15:02:38  -3.60  -3.29  -612.082065    3      1      
iter:   4  15:05:11  -3.55  -3.67  -612.069335    2      1      
iter:   5  15:07:44  -4.18  -3.74  -612.077622    2      1      
iter:   6  15:10:16  -4.29  -3.93  -612.075909    3      1      
iter:   7  15:12:48  -4.34  -4.08  -612.072032    2      1      
iter:   8  15:15:21  -4.70  -4.06  -612.075279    3      1      
iter:   9  15:17:54  -4.92  -4.35  -612.075374    2      1      
iter:  10  15:20:27  -5.11  -4.46  -612.076069    2      1      
iter:  11  15:22:59  -5.47  -4.56  -612.075132    2      1      
iter:  12  15:25:31  -5.75  -4.64  -612.075218    2      1      
iter:  13  15:28:04  -5.90  -4.82  -612.075050    2      1      
iter:  14  15:30:37  -6.02  -4.78  -612.075691    2      1      
iter:  15  15:33:08  -6.30  -5.11  -612.075640    2      1      
iter:  16  15:35:39  -6.32  -5.19  -612.075656    2      1      
iter:  17  15:38:11  -6.54  -5.26  -612.075429    2      1      
iter:  18  15:40:42  -6.76  -5.32  -612.075518    2      1      
iter:  19  15:43:11  -6.81  -5.42  -612.075498    2      1      
iter:  20  15:45:40  -7.10  -5.50  -612.075562    2      1      
iter:  21  15:47:56  -7.34  -5.70  -612.075593    2      1      
iter:  22  15:50:17  -7.43  -5.79  -612.075581    2      1      

Converged after 22 iterations.

Dipole moment: (-48.273350, -52.377533, 0.749385) |e|*Ang

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

Kinetic:       +650.826827
Potential:     -807.831183
External:        +0.000000
XC:            -486.514562
Entropy (-ST):   -0.288983
Local:          +31.587828
--------------------------
Free energy:   -612.220073
Extrapolated:  -612.075581

Fermi level: -6.03506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.24338    0.19761
  0   295     -6.21750    0.19135
  0   296     -5.91066    0.04972
  0   297     -5.57307    0.00217

  1   294     -6.29454    0.41357
  1   295     -6.24661    0.39662
  1   296     -5.89652    0.08896
  1   297     -5.56230    0.00390



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00835
  1 Ti   -0.00011    0.00565   -3.11285
  2 Ti    0.00011   -0.00186    3.24742
  3 O    -2.37649   -0.00035   -1.01776
  4 O     2.37626   -0.00036   -1.01770
  5 O    -0.00011   -0.00237    0.79994
  6 O    -0.00037    0.00608   -1.87549
  7 Ti    0.00323    0.00372    2.31908
  8 Ti   -0.00194    0.07414   -0.74800
  9 O    -0.74206    0.00304   -0.02418
 10 O     0.73638    0.00981   -0.03537
 11 O    -0.01061    0.02966   -1.05811
 12 O    -0.00197   -0.06203    0.60588
 13 Ti   -0.00078    0.01596   -0.98365
 14 Ti    0.00028   -0.05803   -1.06621
 15 O    -0.02801   -0.02892    0.21554
 16 O     0.03435   -0.01710    0.20331
 17 O     0.00981    0.04177    1.36530
 18 O     0.01153    0.11839    1.22180
 19 Ti    0.00222   -0.01969   -1.07069
 20 Ti   -0.00509   -1.34412   -1.73082
 21 O    -0.29513    0.01781    0.24821
 22 O     0.29178    0.02169    0.22385
 23 O    -0.01207    0.37749    0.28331
 24 O     0.00001    0.00212    2.00999
 25 Ti   -0.00001   -0.01362   -3.10574
 26 Ti    0.00013   -0.00030    3.24405
 27 O    -2.37543    0.00150   -1.01685
 28 O     2.37521    0.00153   -1.01686
 29 O    -0.00068    0.00863    0.82491
 30 O    -0.00037    0.00449   -1.87220
 31 Ti    0.00206    0.00351    2.33450
 32 Ti   -0.00370   -0.02752   -0.78328
 33 O    -0.78508    0.03182    0.00775
 34 O     0.78171    0.02873    0.00093
 35 O    -0.01171    0.04107   -1.03598
 36 O    -0.00068   -0.01007    0.70905
 37 Ti   -0.00267    0.07658   -0.98600
 38 Ti    0.00162    0.01185   -1.15666
 39 O     0.01245   -0.00666    0.19683
 40 O     0.00042   -0.00459    0.19553
 41 O    -0.00222   -0.01163    0.95164
 42 O    -0.00363   -0.03023    1.32288
 43 Ti    0.01178   -0.56442   -1.27047
 44 Ti   -0.00570   -0.02432   -3.13085
 45 O    -0.87892    1.55483    0.98937
 46 O     0.87903    1.57115    0.97930
 47 O     0.01061    0.02328    0.81051
 48 O     0.00006   -0.00192    2.01016
 49 Ti   -0.00017    0.00568   -3.11233
 50 Ti    0.00014    0.00285    3.24682
 51 O    -2.37494   -0.00097   -1.01664
 52 O     2.37469   -0.00094   -1.01653
 53 O    -0.00124    0.01268    0.82382
 54 O    -0.00042   -0.00280   -1.87486
 55 Ti    0.00543   -0.00123    2.33366
 56 Ti   -0.00424   -0.04594   -0.77724
 57 O    -0.79245    0.02357    0.01938
 58 O     0.78593    0.02075    0.00490
 59 O    -0.00868    0.04839   -1.06119
 60 O     0.00422    0.03397    0.59763
 61 Ti   -0.00955   -0.08088   -1.00541
 62 Ti   -0.00579    0.05690   -1.07733
 63 O    -0.00146   -0.02341    0.20382
 64 O     0.00774   -0.00636    0.19157
 65 O     0.01099   -0.03786    1.37568
 66 O     0.00076   -0.18041    1.21777
 67 Ti    0.00866    0.67018   -1.22546
 68 Ti    0.02457    1.35066   -1.57659
 69 O    -0.96553   -1.58809    1.04380
 70 O     0.95971   -1.61749    1.06370
 71 O     0.00446   -0.41901    0.23327
 72 N    -0.07297    1.89221   -1.12122
 73 N     0.02836   -0.80443    2.26256
 74 O     0.12393   -1.09956   -1.04974

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.193315    1.604034   24.338394    ( 0.0000,  0.0000,  0.0000)
  73 N      3.265013    0.913788   25.268155    ( 0.0000,  0.0000,  0.0000)
  74 O      3.145009    2.391899   25.801237    ( 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  16:15:00  -2.67   +inf  -612.067268    3      1      
iter:   2  16:17:31  -3.27  -3.42  -612.123482    3      1      
iter:   3  16:20:03  -3.62  -3.36  -612.091070    3      1      
iter:   4  16:22:35  -3.77  -3.79  -612.077631    3      1      
iter:   5  16:25:07  -3.94  -3.73  -612.089813    3      1      
iter:   6  16:27:38  -4.24  -3.98  -612.081662    3      1      
iter:   7  16:30:10  -4.54  -3.95  -612.096078    3      1      
iter:   8  16:32:41  -4.65  -3.86  -612.088434    3      1      
iter:   9  16:35:13  -5.02  -4.26  -612.086950    2      1      
iter:  10  16:37:46  -5.19  -4.43  -612.087119    2      1      
iter:  11  16:40:18  -5.60  -4.57  -612.087102    2      1      
iter:  12  16:42:48  -5.66  -4.69  -612.086551    2      1      
iter:  13  16:45:20  -6.00  -4.90  -612.086586    2      1      
iter:  14  16:47:52  -6.16  -4.95  -612.086768    2      1      
iter:  15  16:50:22  -6.33  -5.04  -612.086464    2      1      
iter:  16  16:52:52  -6.68  -5.05  -612.086735    2      1      
iter:  17  16:55:23  -6.66  -5.25  -612.086662    2      1      
iter:  18  16:57:53  -6.85  -5.33  -612.086732    2      1      
iter:  19  17:00:15  -7.34  -5.42  -612.086802    2      1      
iter:  20  17:02:37  -7.43  -5.54  -612.086780    2      1      

Converged after 20 iterations.

Dipole moment: (-48.275190, -52.394875, 0.752066) |e|*Ang

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

Kinetic:       +650.394520
Potential:     -807.490608
External:        +0.000000
XC:            -486.434827
Entropy (-ST):   -0.288905
Local:          +31.588587
--------------------------
Free energy:   -612.231233
Extrapolated:  -612.086780

Fermi level: -6.03258

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.24093    0.19762
  0   295     -6.21495    0.19134
  0   296     -5.90819    0.04973
  0   297     -5.57037    0.00216

  1   294     -6.29211    0.41358
  1   295     -6.24412    0.39662
  1   296     -5.89406    0.08897
  1   297     -5.55957    0.00389



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00823
  1 Ti   -0.00011    0.00565   -3.11282
  2 Ti    0.00011   -0.00186    3.24733
  3 O    -2.37649   -0.00035   -1.01795
  4 O     2.37626   -0.00036   -1.01790
  5 O    -0.00011   -0.00237    0.79986
  6 O    -0.00037    0.00608   -1.87552
  7 Ti    0.00324    0.00371    2.31938
  8 Ti   -0.00194    0.07413   -0.74766
  9 O    -0.74206    0.00304   -0.02410
 10 O     0.73638    0.00981   -0.03530
 11 O    -0.01061    0.02965   -1.05813
 12 O    -0.00197   -0.06201    0.60578
 13 Ti   -0.00079    0.01597   -0.98317
 14 Ti    0.00032   -0.05806   -1.06559
 15 O    -0.02802   -0.02892    0.21554
 16 O     0.03436   -0.01711    0.20331
 17 O     0.00993    0.04191    1.36485
 18 O     0.01138    0.11846    1.22163
 19 Ti    0.00245   -0.01893   -1.06987
 20 Ti   -0.00805   -1.34546   -1.72767
 21 O    -0.29526    0.01778    0.24867
 22 O     0.29156    0.02031    0.22312
 23 O    -0.01306    0.37755    0.28284
 24 O     0.00001    0.00212    2.00987
 25 Ti   -0.00001   -0.01362   -3.10571
 26 Ti    0.00013   -0.00030    3.24396
 27 O    -2.37542    0.00150   -1.01705
 28 O     2.37520    0.00153   -1.01705
 29 O    -0.00068    0.00863    0.82484
 30 O    -0.00037    0.00450   -1.87224
 31 Ti    0.00206    0.00350    2.33479
 32 Ti   -0.00370   -0.02752   -0.78295
 33 O    -0.78508    0.03182    0.00781
 34 O     0.78170    0.02873    0.00099
 35 O    -0.01171    0.04107   -1.03601
 36 O    -0.00068   -0.01007    0.70900
 37 Ti   -0.00274    0.07659   -0.98553
 38 Ti    0.00165    0.01184   -1.15615
 39 O     0.01245   -0.00663    0.19682
 40 O     0.00040   -0.00457    0.19555
 41 O    -0.00216   -0.01167    0.95169
 42 O    -0.00387   -0.03017    1.32273
 43 Ti    0.01439   -0.56548   -1.26972
 44 Ti   -0.00746   -0.02407   -3.13096
 45 O    -0.87991    1.55355    0.99323
 46 O     0.87915    1.57288    0.97759
 47 O     0.01052    0.02360    0.81128
 48 O     0.00006   -0.00192    2.01004
 49 Ti   -0.00017    0.00568   -3.11230
 50 Ti    0.00014    0.00285    3.24674
 51 O    -2.37493   -0.00097   -1.01683
 52 O     2.37468   -0.00094   -1.01673
 53 O    -0.00124    0.01268    0.82375
 54 O    -0.00043   -0.00280   -1.87489
 55 Ti    0.00543   -0.00121    2.33395
 56 Ti   -0.00424   -0.04593   -0.77691
 57 O    -0.79244    0.02357    0.01944
 58 O     0.78593    0.02075    0.00496
 59 O    -0.00868    0.04839   -1.06120
 60 O     0.00422    0.03394    0.59756
 61 Ti   -0.00955   -0.08090   -1.00496
 62 Ti   -0.00579    0.05692   -1.07673
 63 O    -0.00145   -0.02342    0.20383
 64 O     0.00773   -0.00636    0.19157
 65 O     0.01099   -0.03792    1.37527
 66 O     0.00074   -0.18055    1.21757
 67 Ti    0.00856    0.67041   -1.22526
 68 Ti    0.02451    1.35134   -1.57570
 69 O    -0.96551   -1.58799    1.04456
 70 O     0.95989   -1.61745    1.06464
 71 O     0.00467   -0.41922    0.23406
 72 N    -0.16276    1.63288   -0.81885
 73 N     0.07804   -0.58524    1.99740
 74 O     0.10064   -1.10212   -1.06230

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.168800    1.593176   24.336242    ( 0.0000,  0.0000,  0.0000)
  73 N      3.274051    0.917158   25.276475    ( 0.0000,  0.0000,  0.0000)
  74 O      3.147320    2.375324   25.795446    ( 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  17:47:48  -2.36   +inf  -612.140231    3      1      
iter:   2  17:50:21  -2.94  -3.32  -612.091551    3      1      
iter:   3  17:52:53  -3.27  -3.27  -612.120398    3      1      
iter:   4  17:55:25  -3.46  -3.62  -612.109864    3      1      
iter:   5  17:57:57  -3.71  -3.73  -612.116916    3      1      
iter:   6  18:00:30  -3.98  -3.82  -612.112184    3      1      
iter:   7  18:03:04  -4.05  -3.96  -612.107523    3      1      
iter:   8  18:05:38  -4.54  -4.00  -612.111721    2      1      
iter:   9  18:08:10  -4.67  -4.27  -612.110794    2      1      
iter:  10  18:10:42  -4.88  -4.38  -612.111622    3      1      
iter:  11  18:13:21  -5.13  -4.53  -612.111935    3      1      
iter:  12  18:15:52  -5.44  -4.65  -612.112173    2      1      
iter:  13  18:18:24  -5.60  -4.77  -612.111813    2      1      
iter:  14  18:20:56  -5.85  -4.83  -612.112616    2      1      
iter:  15  18:23:26  -5.93  -4.84  -612.111767    2      1      
iter:  16  18:25:56  -6.40  -4.99  -612.112056    2      1      
iter:  17  18:28:26  -6.51  -5.22  -612.112119    2      1      
iter:  18  18:30:55  -6.66  -5.30  -612.112099    2      1      
iter:  19  18:33:24  -6.81  -5.49  -612.112012    2      1      
iter:  20  18:35:53  -6.97  -5.54  -612.112160    2      1      
iter:  21  18:38:15  -7.29  -5.55  -612.112054    2      1      
iter:  22  18:40:35  -7.50  -5.79  -612.112051    2      1      

Converged after 22 iterations.

Dipole moment: (-48.277606, -52.385689, 0.763042) |e|*Ang

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

Kinetic:       +650.775581
Potential:     -807.745304
External:        +0.000000
XC:            -486.588440
Entropy (-ST):   -0.288672
Local:          +31.590448
--------------------------
Free energy:   -612.256387
Extrapolated:  -612.112051

Fermi level: -6.02243

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.23080    0.19762
  0   295     -6.20488    0.19136
  0   296     -5.89810    0.04975
  0   297     -5.56002    0.00216

  1   294     -6.28195    0.41358
  1   295     -6.23401    0.39664
  1   296     -5.88398    0.08902
  1   297     -5.54902    0.00387



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00795
  1 Ti   -0.00011    0.00565   -3.11297
  2 Ti    0.00011   -0.00186    3.24777
  3 O    -2.37656   -0.00035   -1.01794
  4 O     2.37633   -0.00036   -1.01789
  5 O    -0.00011   -0.00237    0.79971
  6 O    -0.00037    0.00608   -1.87567
  7 Ti    0.00324    0.00371    2.31902
  8 Ti   -0.00195    0.07416   -0.74774
  9 O    -0.74205    0.00304   -0.02432
 10 O     0.73637    0.00980   -0.03551
 11 O    -0.01062    0.02966   -1.05838
 12 O    -0.00197   -0.06198    0.60545
 13 Ti   -0.00076    0.01602   -0.98323
 14 Ti    0.00034   -0.05803   -1.06605
 15 O    -0.02804   -0.02891    0.21539
 16 O     0.03438   -0.01712    0.20315
 17 O     0.01010    0.04207    1.36432
 18 O     0.01119    0.11873    1.22158
 19 Ti    0.00268   -0.01841   -1.06977
 20 Ti   -0.01144   -1.34783   -1.72457
 21 O    -0.29502    0.01776    0.24776
 22 O     0.29091    0.01853    0.22054
 23 O    -0.01451    0.37845    0.28232
 24 O     0.00001    0.00212    2.00958
 25 Ti   -0.00001   -0.01363   -3.10585
 26 Ti    0.00013   -0.00030    3.24441
 27 O    -2.37550    0.00150   -1.01704
 28 O     2.37527    0.00153   -1.01704
 29 O    -0.00068    0.00863    0.82468
 30 O    -0.00037    0.00450   -1.87238
 31 Ti    0.00206    0.00353    2.33446
 32 Ti   -0.00371   -0.02751   -0.78301
 33 O    -0.78508    0.03183    0.00762
 34 O     0.78170    0.02873    0.00080
 35 O    -0.01171    0.04107   -1.03621
 36 O    -0.00068   -0.01007    0.70862
 37 Ti   -0.00279    0.07634   -0.98561
 38 Ti    0.00167    0.01186   -1.15664
 39 O     0.01239   -0.00658    0.19668
 40 O     0.00043   -0.00451    0.19546
 41 O    -0.00207   -0.01164    0.95106
 42 O    -0.00415   -0.03014    1.32292
 43 Ti    0.01737   -0.56725   -1.27077
 44 Ti   -0.00941   -0.02336   -3.13455
 45 O    -0.88037    1.55241    0.99670
 46 O     0.87860    1.57524    0.97450
 47 O     0.01043    0.02364    0.81283
 48 O     0.00006   -0.00192    2.00976
 49 Ti   -0.00017    0.00569   -3.11244
 50 Ti    0.00014    0.00284    3.24718
 51 O    -2.37500   -0.00097   -1.01682
 52 O     2.37476   -0.00094   -1.01671
 53 O    -0.00124    0.01268    0.82361
 54 O    -0.00042   -0.00280   -1.87504
 55 Ti    0.00543   -0.00124    2.33362
 56 Ti   -0.00424   -0.04596   -0.77701
 57 O    -0.79244    0.02357    0.01925
 58 O     0.78592    0.02075    0.00477
 59 O    -0.00868    0.04838   -1.06144
 60 O     0.00423    0.03390    0.59728
 61 Ti   -0.00951   -0.08075   -1.00512
 62 Ti   -0.00581    0.05689   -1.07709
 63 O    -0.00149   -0.02349    0.20371
 64 O     0.00775   -0.00641    0.19144
 65 O     0.01102   -0.03802    1.37481
 66 O     0.00069   -0.18085    1.21753
 67 Ti    0.00840    0.67160   -1.22659
 68 Ti    0.02447    1.35292   -1.57568
 69 O    -0.96484   -1.58819    1.04421
 70 O     0.95943   -1.61769    1.06450
 71 O     0.00488   -0.42015    0.23430
 72 N    -0.15649    1.50748   -0.88972
 73 N     0.12150   -0.63849    1.88857
 74 O     0.06644   -0.90915   -0.89932

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.137731    1.580115   24.332823    ( 0.0000,  0.0000,  0.0000)
  73 N      3.285759    0.925189   25.291890    ( 0.0000,  0.0000,  0.0000)
  74 O      3.148876    2.350440   25.791260    ( 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  19:02:47  -2.05   +inf  -612.161389    3      1      
iter:   2  19:05:20  -2.67  -3.43  -612.154748    3      1      
iter:   3  19:07:53  -2.94  -3.48  -612.178658    3      1      
iter:   4  19:10:26  -3.22  -3.33  -612.143746    3      1      
iter:   5  19:12:59  -3.70  -3.61  -612.148034    3      1      
iter:   6  19:15:31  -3.78  -3.74  -612.144182    3      1      
iter:   7  19:18:04  -3.79  -3.78  -612.147516    3      1      
iter:   8  19:20:37  -4.28  -4.10  -612.144850    3      1      
iter:   9  19:23:10  -4.38  -4.11  -612.148266    2      1      
iter:  10  19:25:44  -4.67  -4.20  -612.145184    2      1      
iter:  11  19:28:15  -4.95  -4.25  -612.147393    2      1      
iter:  12  19:30:42  -5.20  -4.51  -612.146651    2      1      
iter:  13  19:33:12  -5.45  -4.60  -612.146869    2      1      
iter:  14  19:35:44  -5.65  -4.69  -612.147201    2      1      
iter:  15  19:38:15  -6.05  -4.72  -612.146199    2      1      
iter:  16  19:40:47  -6.00  -4.66  -612.147619    2      1      
iter:  17  19:43:17  -5.93  -4.79  -612.147236    2      1      
iter:  18  19:45:47  -6.52  -4.92  -612.147278    2      1      
iter:  19  19:48:16  -6.67  -4.98  -612.147233    2      1      
iter:  20  19:50:44  -6.89  -5.18  -612.147181    2      1      
iter:  21  19:53:05  -7.08  -5.46  -612.147072    1      1      
iter:  22  19:55:26  -7.24  -5.57  -612.147211    2      1      
iter:  23  19:57:47  -7.39  -5.57  -612.147101    2      1      
iter:  24  20:00:08  -7.80  -5.76  -612.147104    2      1      

Converged after 24 iterations.

Dipole moment: (-48.280127, -52.358147, 0.779540) |e|*Ang

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

Kinetic:       +650.952579
Potential:     -807.808899
External:        +0.000000
XC:            -486.736720
Entropy (-ST):   -0.288449
Local:          +31.590160
--------------------------
Free energy:   -612.291328
Extrapolated:  -612.147104

Fermi level: -6.00706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.21552    0.19764
  0   295     -6.18926    0.19129
  0   296     -5.88278    0.04977
  0   297     -5.54396    0.00214

  1   294     -6.26673    0.41362
  1   295     -6.21856    0.39660
  1   296     -5.86867    0.08906
  1   297     -5.53279    0.00384



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00756
  1 Ti   -0.00011    0.00566   -3.11251
  2 Ti    0.00011   -0.00187    3.24859
  3 O    -2.37662   -0.00035   -1.01801
  4 O     2.37639   -0.00036   -1.01796
  5 O    -0.00011   -0.00237    0.79936
  6 O    -0.00037    0.00607   -1.87602
  7 Ti    0.00324    0.00373    2.31953
  8 Ti   -0.00195    0.07416   -0.74687
  9 O    -0.74198    0.00304   -0.02433
 10 O     0.73631    0.00980   -0.03553
 11 O    -0.01062    0.02966   -1.05869
 12 O    -0.00196   -0.06190    0.60482
 13 Ti   -0.00075    0.01609   -0.98233
 14 Ti    0.00038   -0.05808   -1.06529
 15 O    -0.02806   -0.02890    0.21519
 16 O     0.03439   -0.01713    0.20294
 17 O     0.01029    0.04229    1.36330
 18 O     0.01099    0.11907    1.22111
 19 Ti    0.00305   -0.01688   -1.06814
 20 Ti   -0.01525   -1.35129   -1.71954
 21 O    -0.29473    0.01761    0.24620
 22 O     0.29012    0.01633    0.21701
 23 O    -0.01659    0.38039    0.28033
 24 O     0.00001    0.00212    2.00919
 25 Ti   -0.00001   -0.01364   -3.10539
 26 Ti    0.00013   -0.00030    3.24522
 27 O    -2.37556    0.00150   -1.01711
 28 O     2.37533    0.00153   -1.01711
 29 O    -0.00068    0.00863    0.82433
 30 O    -0.00037    0.00449   -1.87273
 31 Ti    0.00206    0.00349    2.33497
 32 Ti   -0.00371   -0.02752   -0.78213
 33 O    -0.78501    0.03182    0.00760
 34 O     0.78163    0.02872    0.00078
 35 O    -0.01171    0.04107   -1.03652
 36 O    -0.00069   -0.01007    0.70796
 37 Ti   -0.00285    0.07590   -0.98491
 38 Ti    0.00170    0.01186   -1.15609
 39 O     0.01233   -0.00653    0.19648
 40 O     0.00047   -0.00447    0.19533
 41 O    -0.00198   -0.01160    0.95062
 42 O    -0.00449   -0.03001    1.32270
 43 Ti    0.02090   -0.57130   -1.27085
 44 Ti   -0.01168   -0.02355   -3.13923
 45 O    -0.88121    1.55182    1.00130
 46 O     0.87833    1.57870    0.97146
 47 O     0.01031    0.02379    0.81607
 48 O     0.00006   -0.00192    2.00937
 49 Ti   -0.00017    0.00570   -3.11199
 50 Ti    0.00014    0.00285    3.24799
 51 O    -2.37507   -0.00097   -1.01689
 52 O     2.37482   -0.00094   -1.01678
 53 O    -0.00124    0.01268    0.82326
 54 O    -0.00043   -0.00279   -1.87539
 55 Ti    0.00543   -0.00123    2.33413
 56 Ti   -0.00425   -0.04595   -0.77616
 57 O    -0.79237    0.02358    0.01923
 58 O     0.78585    0.02076    0.00474
 59 O    -0.00868    0.04837   -1.06176
 60 O     0.00423    0.03383    0.59668
 61 Ti   -0.00949   -0.08042   -1.00446
 62 Ti   -0.00583    0.05692   -1.07632
 63 O    -0.00154   -0.02353    0.20355
 64 O     0.00779   -0.00644    0.19127
 65 O     0.01104   -0.03820    1.37379
 66 O     0.00064   -0.18131    1.21708
 67 Ti    0.00824    0.67396   -1.22750
 68 Ti    0.02441    1.35593   -1.57425
 69 O    -0.96425   -1.58887    1.04483
 70 O     0.95908   -1.61842    1.06540
 71 O     0.00516   -0.42200    0.23443
 72 N    -0.21607    1.16063   -0.66207
 73 N     0.14998   -0.60612    1.46325
 74 O     0.06498   -0.55234   -0.70976

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.106941    1.565127   24.333636    ( 0.0000,  0.0000,  0.0000)
  73 N      3.296708    0.929736   25.305897    ( 0.0000,  0.0000,  0.0000)
  74 O      3.148946    2.331770   25.789364    ( 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  20:55:12  -2.19   +inf  -612.170747    3      1      
iter:   2  20:57:46  -2.83  -3.55  -612.167529    3      1      
iter:   3  21:00:17  -3.07  -3.61  -612.183655    3      1      
iter:   4  21:02:48  -3.38  -3.47  -612.158404    2      1      
iter:   5  21:05:20  -3.83  -3.66  -612.165171    2      1      
iter:   6  21:07:52  -3.87  -3.88  -612.161311    3      1      
iter:   7  21:10:24  -4.02  -3.90  -612.164453    3      1      
iter:   8  21:12:56  -4.39  -4.19  -612.162437    2      1      
iter:   9  21:15:27  -4.57  -4.18  -612.164328    3      1      
iter:  10  21:17:58  -4.94  -4.39  -612.163659    2      1      
iter:  11  21:20:30  -4.97  -4.50  -612.163468    2      1      
iter:  12  21:23:01  -5.34  -4.59  -612.163070    2      1      
iter:  13  21:25:32  -5.48  -4.62  -612.163950    2      1      
iter:  14  21:27:59  -5.74  -4.80  -612.163219    2      1      
iter:  15  21:30:29  -5.80  -4.76  -612.164062    2      1      
iter:  16  21:32:59  -6.25  -4.91  -612.163820    2      1      
iter:  17  21:35:29  -6.49  -5.11  -612.164002    2      1      
iter:  18  21:37:58  -6.70  -5.21  -612.163794    2      1      
iter:  19  21:40:27  -7.09  -5.38  -612.163825    2      1      
iter:  20  21:42:56  -7.10  -5.41  -612.163764    2      1      
iter:  21  21:45:25  -7.48  -5.43  -612.163810    2      1      

Converged after 21 iterations.

Dipole moment: (-48.282151, -52.343619, 0.791459) |e|*Ang

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

Kinetic:       +651.106024
Potential:     -807.870278
External:        +0.000000
XC:            -486.844949
Entropy (-ST):   -0.288296
Local:          +31.589541
--------------------------
Free energy:   -612.307958
Extrapolated:  -612.163810

Fermi level: -5.99595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.20447    0.19766
  0   295     -6.17796    0.19124
  0   296     -5.87168    0.04977
  0   297     -5.53200    0.00213

  1   294     -6.25571    0.41365
  1   295     -6.20738    0.39657
  1   296     -5.85765    0.08913
  1   297     -5.52073    0.00380



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00730
  1 Ti   -0.00011    0.00565   -3.11220
  2 Ti    0.00011   -0.00185    3.24922
  3 O    -2.37670   -0.00035   -1.01810
  4 O     2.37647   -0.00036   -1.01805
  5 O    -0.00011   -0.00236    0.79917
  6 O    -0.00037    0.00607   -1.87632
  7 Ti    0.00324    0.00369    2.31969
  8 Ti   -0.00195    0.07422   -0.74618
  9 O    -0.74189    0.00303   -0.02446
 10 O     0.73621    0.00980   -0.03565
 11 O    -0.01063    0.02966   -1.05912
 12 O    -0.00196   -0.06177    0.60415
 13 Ti   -0.00074    0.01601   -0.98160
 14 Ti    0.00041   -0.05814   -1.06458
 15 O    -0.02804   -0.02890    0.21491
 16 O     0.03437   -0.01715    0.20266
 17 O     0.01045    0.04263    1.36208
 18 O     0.01081    0.11943    1.22019
 19 Ti    0.00335   -0.01512   -1.06609
 20 Ti   -0.01841   -1.35517   -1.71529
 21 O    -0.29480    0.01750    0.24485
 22 O     0.28976    0.01438    0.21376
 23 O    -0.01891    0.38192    0.27755
 24 O     0.00001    0.00212    2.00894
 25 Ti   -0.00001   -0.01362   -3.10507
 26 Ti    0.00013   -0.00030    3.24588
 27 O    -2.37564    0.00150   -1.01719
 28 O     2.37541    0.00153   -1.01720
 29 O    -0.00068    0.00863    0.82413
 30 O    -0.00037    0.00450   -1.87304
 31 Ti    0.00206    0.00360    2.33514
 32 Ti   -0.00371   -0.02748   -0.78140
 33 O    -0.78491    0.03183    0.00748
 34 O     0.78154    0.02874    0.00066
 35 O    -0.01172    0.04107   -1.03693
 36 O    -0.00069   -0.01008    0.70731
 37 Ti   -0.00292    0.07543   -0.98460
 38 Ti    0.00173    0.01199   -1.15557
 39 O     0.01234   -0.00644    0.19620
 40 O     0.00045   -0.00438    0.19509
 41 O    -0.00190   -0.01160    0.95016
 42 O    -0.00477   -0.02978    1.32211
 43 Ti    0.02390   -0.57482   -1.26980
 44 Ti   -0.01366   -0.02366   -3.14193
 45 O    -0.88251    1.55095    1.00557
 46 O     0.87888    1.58127    0.96935
 47 O     0.01012    0.02420    0.81808
 48 O     0.00006   -0.00192    2.00911
 49 Ti   -0.00017    0.00568   -3.11165
 50 Ti    0.00014    0.00283    3.24863
 51 O    -2.37514   -0.00097   -1.01697
 52 O     2.37490   -0.00094   -1.01687
 53 O    -0.00124    0.01267    0.82307
 54 O    -0.00043   -0.00279   -1.87569
 55 Ti    0.00543   -0.00130    2.33435
 56 Ti   -0.00425   -0.04603   -0.77546
 57 O    -0.79228    0.02357    0.01913
 58 O     0.78576    0.02076    0.00465
 59 O    -0.00868    0.04835   -1.06217
 60 O     0.00424    0.03372    0.59606
 61 Ti   -0.00947   -0.07997   -1.00406
 62 Ti   -0.00583    0.05683   -1.07547
 63 O    -0.00153   -0.02361    0.20331
 64 O     0.00776   -0.00650    0.19102
 65 O     0.01105   -0.03847    1.37265
 66 O     0.00059   -0.18184    1.21625
 67 Ti    0.00807    0.67556   -1.22786
 68 Ti    0.02436    1.35857   -1.57286
 69 O    -0.96395   -1.58955    1.04523
 70 O     0.95900   -1.61912    1.06599
 71 O     0.00535   -0.42380    0.23436
 72 N    -0.17062    0.93878   -0.54068
 73 N     0.17482   -0.63246    1.16516
 74 O     0.01913   -0.34888   -0.53776

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.077422    1.549692   24.336085    ( 0.0000,  0.0000,  0.0000)
  73 N      3.307578    0.932497   25.319001    ( 0.0000,  0.0000,  0.0000)
  74 O      3.148222    2.315200   25.788594    ( 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  22:20:09  -2.25   +inf  -612.169012    3      1      
iter:   2  22:22:41  -2.89  -3.53  -612.186309    3      1      
iter:   3  22:25:13  -3.22  -3.51  -612.161810    3      1      
iter:   4  22:27:45  -3.36  -3.46  -612.174949    3      1      
iter:   5  22:30:18  -3.84  -3.79  -612.170534    2      1      
iter:   6  22:32:50  -3.79  -3.87  -612.170401    3      1      
iter:   7  22:35:20  -4.09  -4.06  -612.172378    2      1      
iter:   8  22:37:53  -4.30  -4.19  -612.172863    2      1      
iter:   9  22:40:27  -4.65  -4.22  -612.171203    2      1      
iter:  10  22:43:01  -5.03  -4.45  -612.172034    2      1      
iter:  11  22:45:33  -5.19  -4.51  -612.170728    2      1      
iter:  12  22:48:05  -5.49  -4.58  -612.171772    2      1      
iter:  13  22:50:37  -5.67  -4.70  -612.171708    2      1      
iter:  14  22:53:09  -5.83  -4.72  -612.171336    2      1      
iter:  15  22:55:41  -5.84  -4.87  -612.171199    2      1      
iter:  16  22:58:12  -6.36  -5.04  -612.171383    2      1      
iter:  17  23:00:43  -6.68  -5.36  -612.171286    2      1      
iter:  18  23:03:13  -6.72  -5.35  -612.171501    2      1      
iter:  19  23:05:42  -7.03  -5.42  -612.171377    2      1      
iter:  20  23:08:12  -7.28  -5.53  -612.171430    2      1      
iter:  21  23:10:40  -7.32  -5.75  -612.171390    2      1      
iter:  22  23:13:09  -7.46  -5.82  -612.171389    2      1      

Converged after 22 iterations.

Dipole moment: (-48.283754, -52.335068, 0.801686) |e|*Ang

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

Kinetic:       +651.150152
Potential:     -807.853963
External:        +0.000000
XC:            -486.912459
Entropy (-ST):   -0.288242
Local:          +31.589002
--------------------------
Free energy:   -612.315510
Extrapolated:  -612.171389

Fermi level: -5.98648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.19501    0.19766
  0   295     -6.16822    0.19117
  0   296     -5.86226    0.04979
  0   297     -5.52164    0.00211

  1   294     -6.24630    0.41366
  1   295     -6.19779    0.39652
  1   296     -5.84836    0.08925
  1   297     -5.51029    0.00377



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00707
  1 Ti   -0.00011    0.00565   -3.11177
  2 Ti    0.00011   -0.00186    3.24959
  3 O    -2.37670   -0.00035   -1.01825
  4 O     2.37647   -0.00036   -1.01820
  5 O    -0.00011   -0.00237    0.79882
  6 O    -0.00037    0.00607   -1.87659
  7 Ti    0.00324    0.00371    2.32020
  8 Ti   -0.00196    0.07418   -0.74538
  9 O    -0.74183    0.00304   -0.02457
 10 O     0.73615    0.00980   -0.03577
 11 O    -0.01063    0.02965   -1.05960
 12 O    -0.00196   -0.06163    0.60339
 13 Ti   -0.00074    0.01595   -0.98024
 14 Ti    0.00045   -0.05826   -1.06282
 15 O    -0.02799   -0.02888    0.21467
 16 O     0.03433   -0.01714    0.20241
 17 O     0.01057    0.04302    1.36070
 18 O     0.01070    0.11977    1.21911
 19 Ti    0.00347   -0.01256   -1.06363
 20 Ti   -0.02069   -1.35899   -1.71147
 21 O    -0.29495    0.01744    0.24358
 22 O     0.28950    0.01247    0.21051
 23 O    -0.02190    0.38343    0.27410
 24 O     0.00001    0.00212    2.00871
 25 Ti   -0.00001   -0.01363   -3.10464
 26 Ti    0.00013   -0.00030    3.24623
 27 O    -2.37564    0.00150   -1.01735
 28 O     2.37541    0.00153   -1.01735
 29 O    -0.00068    0.00863    0.82378
 30 O    -0.00037    0.00449   -1.87330
 31 Ti    0.00206    0.00354    2.33564
 32 Ti   -0.00371   -0.02751   -0.78062
 33 O    -0.78485    0.03182    0.00736
 34 O     0.78147    0.02872    0.00053
 35 O    -0.01172    0.04106   -1.03735
 36 O    -0.00069   -0.01008    0.70656
 37 Ti   -0.00298    0.07505   -0.98348
 38 Ti    0.00176    0.01188   -1.15421
 39 O     0.01237   -0.00637    0.19601
 40 O     0.00040   -0.00431    0.19492
 41 O    -0.00185   -0.01164    0.94989
 42 O    -0.00497   -0.02965    1.32123
 43 Ti    0.02622   -0.57928   -1.26842
 44 Ti   -0.01521   -0.02407   -3.14435
 45 O    -0.88404    1.55041    1.00959
 46 O     0.87987    1.58371    0.96788
 47 O     0.00988    0.02472    0.81969
 48 O     0.00006   -0.00192    2.00888
 49 Ti   -0.00017    0.00570   -3.11123
 50 Ti    0.00014    0.00284    3.24899
 51 O    -2.37515   -0.00097   -1.01713
 52 O     2.37490   -0.00093   -1.01702
 53 O    -0.00124    0.01268    0.82273
 54 O    -0.00043   -0.00279   -1.87595
 55 Ti    0.00543   -0.00126    2.33480
 56 Ti   -0.00425   -0.04597   -0.77470
 57 O    -0.79222    0.02358    0.01899
 58 O     0.78570    0.02077    0.00451
 59 O    -0.00868    0.04835   -1.06263
 60 O     0.00425    0.03361    0.59532
 61 Ti   -0.00945   -0.07958   -1.00296
 62 Ti   -0.00584    0.05704   -1.07382
 63 O    -0.00147   -0.02369    0.20309
 64 O     0.00769   -0.00657    0.19080
 65 O     0.01106   -0.03862    1.37138
 66 O     0.00056   -0.18226    1.21512
 67 Ti    0.00794    0.67729   -1.22788
 68 Ti    0.02434    1.36169   -1.57116
 69 O    -0.96370   -1.59027    1.04562
 70 O     0.95890   -1.61988    1.06654
 71 O     0.00548   -0.42565    0.23429
 72 N    -0.11770    0.65366   -0.39594
 73 N     0.15804   -0.63800    0.84128
 74 O     0.00869   -0.10147   -0.39255

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.049005    1.533217   24.340055    ( 0.0000,  0.0000,  0.0000)
  73 N      3.318149    0.933172   25.330973    ( 0.0000,  0.0000,  0.0000)
  74 O      3.147213    2.301478   25.788149    ( 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  23:47:36  -2.32   +inf  -612.164704    2      1      
iter:   2  23:50:08  -2.93  -3.48  -612.194825    3      1      
iter:   3  23:52:41  -3.27  -3.45  -612.170742    3      1      
iter:   4  23:55:12  -3.41  -3.63  -612.173272    3      1      
iter:   5  23:57:45  -3.77  -3.87  -612.174427    2      1      
iter:   6  00:00:18  -3.83  -3.95  -612.173350    2      1      
iter:   7  00:02:52  -4.17  -4.10  -612.174265    2      1      
iter:   8  00:05:24  -4.43  -4.21  -612.173012    3      1      
iter:   9  00:07:57  -4.90  -4.26  -612.173705    2      1      
iter:  10  00:10:30  -5.12  -4.48  -612.172620    2      1      
iter:  11  00:13:05  -5.16  -4.52  -612.173851    2      1      
iter:  12  00:15:39  -5.46  -4.64  -612.173745    2      1      
iter:  13  00:18:11  -5.70  -4.71  -612.173168    2      1      
iter:  14  00:20:43  -5.93  -4.88  -612.173305    2      1      
iter:  15  00:23:14  -6.10  -4.98  -612.173098    2      1      
iter:  16  00:25:44  -6.17  -4.98  -612.173579    2      1      
iter:  17  00:28:12  -6.70  -5.06  -612.173400    2      1      
iter:  18  00:30:42  -6.83  -5.22  -612.173468    2      1      
iter:  19  00:33:12  -6.89  -5.35  -612.173495    2      1      
iter:  20  00:35:42  -7.32  -5.66  -612.173485    2      1      
iter:  21  00:38:12  -7.24  -5.70  -612.173483    2      1      
iter:  22  00:40:41  -7.63  -5.76  -612.173392    2      1      

Converged after 22 iterations.

Dipole moment: (-48.284942, -52.334213, 0.809745) |e|*Ang

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

Kinetic:       +651.087613
Potential:     -807.768171
External:        +0.000000
XC:            -486.938046
Entropy (-ST):   -0.288308
Local:          +31.589366
--------------------------
Free energy:   -612.317546
Extrapolated:  -612.173392

Fermi level: -5.97908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.18755    0.19765
  0   295     -6.16056    0.19110
  0   296     -5.85495    0.04982
  0   297     -5.51342    0.00209

  1   294     -6.23886    0.41365
  1   295     -6.19023    0.39645
  1   296     -5.84121    0.08943
  1   297     -5.50201    0.00373



Forces in eV/Ang:
  0 O    -0.00005    0.00201    2.00667
  1 Ti   -0.00011    0.00564   -3.11175
  2 Ti    0.00011   -0.00186    3.24986
  3 O    -2.37666   -0.00035   -1.01843
  4 O     2.37643   -0.00036   -1.01838
  5 O    -0.00011   -0.00236    0.79842
  6 O    -0.00037    0.00607   -1.87688
  7 Ti    0.00324    0.00372    2.32043
  8 Ti   -0.00196    0.07418   -0.74472
  9 O    -0.74177    0.00304   -0.02471
 10 O     0.73610    0.00980   -0.03590
 11 O    -0.01063    0.02965   -1.06002
 12 O    -0.00196   -0.06154    0.60272
 13 Ti   -0.00073    0.01585   -0.97918
 14 Ti    0.00046   -0.05832   -1.06138
 15 O    -0.02788   -0.02885    0.21442
 16 O     0.03421   -0.01712    0.20217
 17 O     0.01068    0.04340    1.35972
 18 O     0.01064    0.12009    1.21808
 19 Ti    0.00381   -0.01033   -1.06125
 20 Ti   -0.02262   -1.36286   -1.70892
 21 O    -0.29528    0.01744    0.24210
 22 O     0.28939    0.01112    0.20759
 23 O    -0.02429    0.38478    0.27029
 24 O     0.00001    0.00212    2.00830
 25 Ti   -0.00001   -0.01364   -3.10463
 26 Ti    0.00013   -0.00030    3.24651
 27 O    -2.37560    0.00150   -1.01753
 28 O     2.37537    0.00153   -1.01753
 29 O    -0.00068    0.00863    0.82337
 30 O    -0.00037    0.00450   -1.87359
 31 Ti    0.00207    0.00351    2.33586
 32 Ti   -0.00372   -0.02751   -0.77996
 33 O    -0.78480    0.03182    0.00721
 34 O     0.78142    0.02872    0.00039
 35 O    -0.01172    0.04106   -1.03778
 36 O    -0.00069   -0.01009    0.70585
 37 Ti   -0.00301    0.07468   -0.98271
 38 Ti    0.00177    0.01186   -1.15301
 39 O     0.01245   -0.00632    0.19582
 40 O     0.00030   -0.00426    0.19478
 41 O    -0.00180   -0.01169    0.94955
 42 O    -0.00515   -0.02959    1.32039
 43 Ti    0.02826   -0.58310   -1.26663
 44 Ti   -0.01648   -0.02420   -3.14662
 45 O    -0.88569    1.54973    1.01302
 46 O     0.88110    1.58504    0.96752
 47 O     0.00978    0.02514    0.82083
 48 O     0.00006   -0.00192    2.00847
 49 Ti   -0.00017    0.00570   -3.11122
 50 Ti    0.00014    0.00285    3.24927
 51 O    -2.37511   -0.00097   -1.01731
 52 O     2.37486   -0.00093   -1.01721
 53 O    -0.00124    0.01268    0.82233
 54 O    -0.00043   -0.00279   -1.87625
 55 Ti    0.00543   -0.00124    2.33501
 56 Ti   -0.00425   -0.04595   -0.77405
 57 O    -0.79217    0.02359    0.01884
 58 O     0.78565    0.02077    0.00436
 59 O    -0.00868    0.04835   -1.06305
 60 O     0.00425    0.03356    0.59465
 61 Ti   -0.00944   -0.07918   -1.00209
 62 Ti   -0.00585    0.05710   -1.07237
 63 O    -0.00138   -0.02375    0.20289
 64 O     0.00760   -0.00662    0.19060
 65 O     0.01108   -0.03877    1.37026
 66 O     0.00051   -0.18261    1.21406
 67 Ti    0.00785    0.67872   -1.22772
 68 Ti    0.02435    1.36436   -1.57004
 69 O    -0.96360   -1.59096    1.04581
 70 O     0.95891   -1.62058    1.06690
 71 O     0.00566   -0.42729    0.23394
 72 N    -0.01440    0.49535   -0.10881
 73 N     0.12106   -0.61390    0.56927
 74 O    -0.02121    0.05126   -0.29502

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      3.022352    1.516787   24.347620    ( 0.0000,  0.0000,  0.0000)
  73 N      3.328324    0.932603   25.341686    ( 0.0000,  0.0000,  0.0000)
  74 O      3.145765    2.289707   25.787714    ( 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  00:55:00  -2.40   +inf  -612.175833    3      1      
iter:   2  00:57:32  -3.02  -3.68  -612.165722    2      1      
iter:   3  01:00:03  -3.38  -3.67  -612.181697    3      1      
iter:   4  01:02:36  -3.51  -3.64  -612.170770    3      1      
iter:   5  01:05:07  -3.79  -3.97  -612.170120    2      1      
iter:   6  01:07:38  -3.97  -4.04  -612.170550    2      1      
iter:   7  01:10:10  -4.26  -4.18  -612.170198    2      1      
iter:   8  01:12:43  -4.63  -4.33  -612.169308    2      1      
iter:   9  01:15:09  -4.79  -4.34  -612.172660    2      1      
iter:  10  01:17:41  -5.24  -4.38  -612.170592    2      1      
iter:  11  01:20:12  -5.51  -4.63  -612.170671    2      1      
iter:  12  01:22:44  -5.74  -4.81  -612.170655    2      1      
iter:  13  01:25:16  -6.17  -4.87  -612.170790    2      1      
iter:  14  01:27:46  -6.21  -4.90  -612.170689    2      1      
iter:  15  01:30:17  -6.36  -5.20  -612.170606    2      1      
iter:  16  01:32:48  -6.61  -5.39  -612.170772    2      1      
iter:  17  01:35:19  -6.88  -5.41  -612.170581    2      1      
iter:  18  01:37:49  -7.24  -5.43  -612.170680    2      1      
iter:  19  01:40:19  -7.28  -5.62  -612.170700    2      1      
iter:  20  01:42:48  -7.65  -5.65  -612.170707    2      1      

Converged after 20 iterations.

Dipole moment: (-48.285955, -52.338056, 0.815566) |e|*Ang

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

Kinetic:       +651.243680
Potential:     -807.856004
External:        +0.000000
XC:            -487.004699
Entropy (-ST):   -0.288119
Local:          +31.590375
--------------------------
Free energy:   -612.314767
Extrapolated:  -612.170707

Fermi level: -5.97354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.18212    0.19767
  0   295     -6.15473    0.19102
  0   296     -5.84933    0.04979
  0   297     -5.50698    0.00207

  1   294     -6.23349    0.41370
  1   295     -6.18460    0.39641
  1   296     -5.83578    0.08951
  1   297     -5.49549    0.00370



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00683
  1 Ti   -0.00011    0.00564   -3.11112
  2 Ti    0.00011   -0.00186    3.25047
  3 O    -2.37668   -0.00035   -1.01833
  4 O     2.37645   -0.00036   -1.01828
  5 O    -0.00011   -0.00236    0.79819
  6 O    -0.00037    0.00607   -1.87724
  7 Ti    0.00325    0.00372    2.32096
  8 Ti   -0.00196    0.07419   -0.74375
  9 O    -0.74172    0.00303   -0.02477
 10 O     0.73604    0.00980   -0.03596
 11 O    -0.01062    0.02966   -1.06047
 12 O    -0.00196   -0.06140    0.60202
 13 Ti   -0.00076    0.01566   -0.97822
 14 Ti    0.00050   -0.05843   -1.06024
 15 O    -0.02779   -0.02883    0.21412
 16 O     0.03413   -0.01711    0.20187
 17 O     0.01074    0.04389    1.35867
 18 O     0.01059    0.12048    1.21704
 19 Ti    0.00422   -0.00820   -1.05915
 20 Ti   -0.02420   -1.36724   -1.70725
 21 O    -0.29566    0.01763    0.24102
 22 O     0.28946    0.00994    0.20492
 23 O    -0.02702    0.38605    0.26698
 24 O     0.00001    0.00212    2.00848
 25 Ti   -0.00001   -0.01364   -3.10398
 26 Ti    0.00013   -0.00030    3.24712
 27 O    -2.37562    0.00150   -1.01743
 28 O     2.37539    0.00153   -1.01743
 29 O    -0.00068    0.00864    0.82316
 30 O    -0.00037    0.00450   -1.87396
 31 Ti    0.00207    0.00353    2.33638
 32 Ti   -0.00372   -0.02751   -0.77897
 33 O    -0.78474    0.03183    0.00715
 34 O     0.78137    0.02873    0.00033
 35 O    -0.01172    0.04106   -1.03822
 36 O    -0.00069   -0.01010    0.70514
 37 Ti   -0.00306    0.07434   -0.98215
 38 Ti    0.00180    0.01191   -1.15215
 39 O     0.01253   -0.00624    0.19557
 40 O     0.00023   -0.00418    0.19454
 41 O    -0.00178   -0.01177    0.94963
 42 O    -0.00526   -0.02953    1.31960
 43 Ti    0.02976   -0.58649   -1.26482
 44 Ti   -0.01741   -0.02346   -3.14766
 45 O    -0.88737    1.54893    1.01654
 46 O     0.88267    1.58591    0.96828
 47 O     0.00966    0.02549    0.82182
 48 O     0.00006   -0.00192    2.00863
 49 Ti   -0.00017    0.00571   -3.11058
 50 Ti    0.00014    0.00284    3.24987
 51 O    -2.37513   -0.00097   -1.01721
 52 O     2.37488   -0.00093   -1.01710
 53 O    -0.00124    0.01268    0.82211
 54 O    -0.00043   -0.00279   -1.87661
 55 Ti    0.00544   -0.00125    2.33555
 56 Ti   -0.00426   -0.04596   -0.77310
 57 O    -0.79211    0.02358    0.01878
 58 O     0.78559    0.02077    0.00430
 59 O    -0.00868    0.04832   -1.06350
 60 O     0.00425    0.03347    0.59396
 61 Ti   -0.00945   -0.07872   -1.00138
 62 Ti   -0.00583    0.05713   -1.07112
 63 O    -0.00131   -0.02383    0.20263
 64 O     0.00753   -0.00670    0.19032
 65 O     0.01108   -0.03898    1.36907
 66 O     0.00047   -0.18306    1.21292
 67 Ti    0.00778    0.67984   -1.22757
 68 Ti    0.02420    1.36692   -1.56889
 69 O    -0.96357   -1.59175    1.04600
 70 O     0.95897   -1.62139    1.06719
 71 O     0.00576   -0.42876    0.23373
 72 N    -0.02515    0.38176   -0.10771
 73 N     0.14819   -0.66949    0.38110
 74 O    -0.05224    0.29527   -0.17859

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      2.994682    1.499057   24.355312    ( 0.0000,  0.0000,  0.0000)
  73 N      3.338869    0.928660   25.351130    ( 0.0000,  0.0000,  0.0000)
  74 O      3.143860    2.281827   25.788231    ( 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  01:57:11  -2.44   +inf  -612.144080    4      1      
iter:   2  01:59:45  -3.02  -3.28  -612.221909    3      1      
iter:   3  02:02:17  -3.38  -3.23  -612.176574    3      1      
iter:   4  02:04:47  -3.47  -3.65  -612.153271    3      1      
iter:   5  02:07:19  -3.61  -3.52  -612.176953    2      1      
iter:   6  02:09:51  -4.01  -3.76  -612.162591    3      1      
iter:   7  02:12:23  -4.40  -3.81  -612.179437    3      1      
iter:   8  02:14:50  -4.50  -3.80  -612.172747    3      1      
iter:   9  02:17:21  -4.78  -4.08  -612.169369    2      1      
iter:  10  02:19:52  -5.06  -4.30  -612.169570    2      1      
iter:  11  02:22:23  -5.58  -4.47  -612.169614    2      1      
iter:  12  02:24:55  -5.68  -4.56  -612.169512    2      1      
iter:  13  02:27:26  -6.03  -4.75  -612.169135    2      1      
iter:  14  02:29:56  -6.32  -4.86  -612.169492    2      1      
iter:  15  02:32:27  -6.55  -4.88  -612.168896    2      1      
iter:  16  02:34:59  -6.76  -5.02  -612.169403    2      1      
iter:  17  02:37:29  -7.04  -5.12  -612.169318    2      1      
iter:  18  02:39:58  -7.14  -5.22  -612.169240    2      1      
iter:  19  02:42:27  -7.25  -5.31  -612.169089    2      1      
iter:  20  02:44:56  -7.43  -5.48  -612.169223    2      1      

Converged after 20 iterations.

Dipole moment: (-48.286842, -52.354847, 0.817836) |e|*Ang

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

Kinetic:       +650.872395
Potential:     -807.557756
External:        +0.000000
XC:            -486.928972
Entropy (-ST):   -0.288125
Local:          +31.589172
--------------------------
Free energy:   -612.313286
Extrapolated:  -612.169223

Fermi level: -5.97144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.18000    0.19766
  0   295     -6.15244    0.19097
  0   296     -5.84724    0.04980
  0   297     -5.50418    0.00206

  1   294     -6.23140    0.41370
  1   295     -6.18240    0.39637
  1   296     -5.83389    0.08966
  1   297     -5.49264    0.00367



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00681
  1 Ti   -0.00011    0.00563   -3.11093
  2 Ti    0.00011   -0.00186    3.25052
  3 O    -2.37663   -0.00035   -1.01845
  4 O     2.37640   -0.00036   -1.01840
  5 O    -0.00011   -0.00236    0.79803
  6 O    -0.00037    0.00607   -1.87731
  7 Ti    0.00324    0.00372    2.32113
  8 Ti   -0.00196    0.07420   -0.74320
  9 O    -0.74170    0.00303   -0.02477
 10 O     0.73602    0.00980   -0.03596
 11 O    -0.01063    0.02966   -1.06079
 12 O    -0.00196   -0.06126    0.60156
 13 Ti   -0.00076    0.01546   -0.97741
 14 Ti    0.00050   -0.05847   -1.05901
 15 O    -0.02772   -0.02879    0.21391
 16 O     0.03407   -0.01706    0.20165
 17 O     0.01080    0.04433    1.35781
 18 O     0.01058    0.12081    1.21588
 19 Ti    0.00450   -0.00640   -1.05715
 20 Ti   -0.02541   -1.37141   -1.70710
 21 O    -0.29623    0.01793    0.24034
 22 O     0.28964    0.00894    0.20264
 23 O    -0.02971    0.38714    0.26274
 24 O     0.00001    0.00212    2.00846
 25 Ti   -0.00001   -0.01364   -3.10380
 26 Ti    0.00013   -0.00030    3.24717
 27 O    -2.37556    0.00150   -1.01754
 28 O     2.37534    0.00153   -1.01755
 29 O    -0.00068    0.00864    0.82298
 30 O    -0.00037    0.00450   -1.87403
 31 Ti    0.00207    0.00354    2.33657
 32 Ti   -0.00372   -0.02751   -0.77839
 33 O    -0.78472    0.03183    0.00715
 34 O     0.78134    0.02873    0.00033
 35 O    -0.01172    0.04105   -1.03849
 36 O    -0.00069   -0.01014    0.70470
 37 Ti   -0.00308    0.07416   -0.98170
 38 Ti    0.00180    0.01198   -1.15106
 39 O     0.01260   -0.00617    0.19541
 40 O     0.00014   -0.00412    0.19439
 41 O    -0.00175   -0.01188    0.94947
 42 O    -0.00536   -0.02949    1.31864
 43 Ti    0.03091   -0.58926   -1.26258
 44 Ti   -0.01806   -0.02228   -3.14822
 45 O    -0.88927    1.54772    1.02035
 46 O     0.88444    1.58603    0.96996
 47 O     0.00957    0.02591    0.82197
 48 O     0.00006   -0.00192    2.00860
 49 Ti   -0.00017    0.00571   -3.11039
 50 Ti    0.00014    0.00284    3.24992
 51 O    -2.37507   -0.00097   -1.01733
 52 O     2.37482   -0.00093   -1.01722
 53 O    -0.00124    0.01268    0.82195
 54 O    -0.00043   -0.00279   -1.87667
 55 Ti    0.00543   -0.00126    2.33573
 56 Ti   -0.00426   -0.04598   -0.77255
 57 O    -0.79209    0.02359    0.01879
 58 O     0.78557    0.02077    0.00431
 59 O    -0.00868    0.04831   -1.06382
 60 O     0.00425    0.03340    0.59349
 61 Ti   -0.00944   -0.07841   -1.00069
 62 Ti   -0.00583    0.05708   -1.06971
 63 O    -0.00124   -0.02393    0.20245
 64 O     0.00746   -0.00679    0.19014
 65 O     0.01110   -0.03915    1.36798
 66 O     0.00043   -0.18344    1.21170
 67 Ti    0.00768    0.68065   -1.22692
 68 Ti    0.02416    1.36875   -1.56785
 69 O    -0.96370   -1.59222    1.04658
 70 O     0.95916   -1.62184    1.06787
 71 O     0.00586   -0.43008    0.23338
 72 N     0.05916    0.20449    0.09439
 73 N     0.05087   -0.51654    0.12448
 74 O    -0.06010    0.26699   -0.15911

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      2.969466    1.481592   24.364850    ( 0.0000,  0.0000,  0.0000)
  73 N      3.348396    0.924577   25.357856    ( 0.0000,  0.0000,  0.0000)
  74 O      3.142225    2.274564   25.786986    ( 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  02:59:10  -2.51   +inf  -612.162715    3      1      
iter:   2  03:01:43  -3.13  -3.80  -612.172416    3      1      
iter:   3  03:04:14  -3.48  -3.79  -612.162172    3      1      
iter:   4  03:06:47  -3.52  -3.77  -612.168121    2      1      
iter:   5  03:09:19  -3.69  -4.13  -612.167247    2      1      
iter:   6  03:11:51  -4.35  -4.22  -612.167581    2      1      
iter:   7  03:14:22  -4.62  -4.38  -612.167250    2      1      
iter:   8  03:16:54  -4.67  -4.55  -612.167640    2      1      
iter:   9  03:19:27  -4.97  -4.70  -612.166632    2      1      
iter:  10  03:22:00  -5.21  -4.66  -612.167657    2      1      
iter:  11  03:24:33  -5.70  -4.83  -612.167524    2      1      
iter:  12  03:27:05  -5.87  -4.89  -612.167515    2      1      
iter:  13  03:29:38  -6.12  -4.95  -612.167465    2      1      
iter:  14  03:32:12  -6.55  -5.09  -612.167805    2      1      
iter:  15  03:34:44  -6.33  -4.98  -612.167155    2      1      
iter:  16  03:37:17  -6.79  -5.14  -612.167419    2      1      
iter:  17  03:39:49  -7.03  -5.39  -612.167401    2      1      
iter:  18  03:42:20  -7.71  -5.50  -612.167411    2      1      

Converged after 18 iterations.

Dipole moment: (-48.287676, -52.372907, 0.818681) |e|*Ang

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

Kinetic:       +650.882082
Potential:     -807.553203
External:        +0.000000
XC:            -486.940951
Entropy (-ST):   -0.288204
Local:          +31.588764
--------------------------
Free energy:   -612.311513
Extrapolated:  -612.167411

Fermi level: -5.97074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.17922    0.19765
  0   295     -6.15157    0.19092
  0   296     -5.84656    0.04981
  0   297     -5.50292    0.00205

  1   294     -6.23063    0.41368
  1   295     -6.18158    0.39632
  1   296     -5.83343    0.08983
  1   297     -5.49132    0.00365



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00653
  1 Ti   -0.00011    0.00562   -3.11108
  2 Ti    0.00011   -0.00187    3.25050
  3 O    -2.37659   -0.00035   -1.01846
  4 O     2.37636   -0.00036   -1.01841
  5 O    -0.00011   -0.00236    0.79786
  6 O    -0.00037    0.00607   -1.87749
  7 Ti    0.00325    0.00368    2.32126
  8 Ti   -0.00197    0.07414   -0.74284
  9 O    -0.74165    0.00303   -0.02494
 10 O     0.73597    0.00980   -0.03613
 11 O    -0.01062    0.02966   -1.06122
 12 O    -0.00196   -0.06118    0.60099
 13 Ti   -0.00080    0.01517   -0.97656
 14 Ti    0.00056   -0.05859   -1.05783
 15 O    -0.02758   -0.02875    0.21371
 16 O     0.03393   -0.01702    0.20146
 17 O     0.01082    0.04483    1.35727
 18 O     0.01060    0.12118    1.21498
 19 Ti    0.00520   -0.00430   -1.05526
 20 Ti   -0.02680   -1.37574   -1.70778
 21 O    -0.29674    0.01831    0.23943
 22 O     0.28975    0.00820    0.20027
 23 O    -0.03207    0.38799    0.25978
 24 O     0.00001    0.00212    2.00817
 25 Ti   -0.00001   -0.01364   -3.10397
 26 Ti    0.00013   -0.00029    3.24714
 27 O    -2.37553    0.00150   -1.01756
 28 O     2.37530    0.00153   -1.01757
 29 O    -0.00068    0.00864    0.82281
 30 O    -0.00037    0.00450   -1.87421
 31 Ti    0.00208    0.00350    2.33665
 32 Ti   -0.00372   -0.02748   -0.77804
 33 O    -0.78466    0.03183    0.00696
 34 O     0.78128    0.02873    0.00014
 35 O    -0.01172    0.04104   -1.03892
 36 O    -0.00069   -0.01016    0.70407
 37 Ti   -0.00314    0.07392   -0.98106
 38 Ti    0.00185    0.01200   -1.15010
 39 O     0.01272   -0.00614    0.19532
 40 O     0.00002   -0.00409    0.19431
 41 O    -0.00174   -0.01203    0.94945
 42 O    -0.00540   -0.02958    1.31792
 43 Ti    0.03204   -0.59188   -1.26034
 44 Ti   -0.01857   -0.02069   -3.14883
 45 O    -0.89107    1.54666    1.02330
 46 O     0.88613    1.58585    0.97189
 47 O     0.00961    0.02609    0.82211
 48 O     0.00006   -0.00192    2.00833
 49 Ti   -0.00017    0.00573   -3.11055
 50 Ti    0.00014    0.00285    3.24991
 51 O    -2.37504   -0.00097   -1.01734
 52 O     2.37479   -0.00094   -1.01723
 53 O    -0.00124    0.01268    0.82177
 54 O    -0.00043   -0.00279   -1.87685
 55 Ti    0.00544   -0.00118    2.33583
 56 Ti   -0.00426   -0.04595   -0.77218
 57 O    -0.79203    0.02359    0.01860
 58 O     0.78551    0.02077    0.00413
 59 O    -0.00868    0.04830   -1.06425
 60 O     0.00425    0.03338    0.59292
 61 Ti   -0.00947   -0.07793   -0.99992
 62 Ti   -0.00580    0.05716   -1.06846
 63 O    -0.00114   -0.02400    0.20229
 64 O     0.00735   -0.00686    0.18997
 65 O     0.01112   -0.03927    1.36703
 66 O     0.00035   -0.18372    1.21059
 67 Ti    0.00775    0.68108   -1.22640
 68 Ti    0.02387    1.37070   -1.56729
 69 O    -0.96370   -1.59288    1.04626
 70 O     0.95923   -1.62253    1.06767
 71 O     0.00603   -0.43106    0.23301
 72 N     0.02194    0.17109    0.16264
 73 N     0.03004   -0.49784    0.07554
 74 O    -0.07038    0.31219   -0.11787

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      2.943245    1.463648   24.375679    ( 0.0000,  0.0000,  0.0000)
  73 N      3.357506    0.919138   25.365258    ( 0.0000,  0.0000,  0.0000)
  74 O      3.139630    2.268491   25.786764    ( 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  04:01:14  -2.50   +inf  -612.148202    3      1      
iter:   2  04:03:48  -3.11  -3.44  -612.194404    3      1      
iter:   3  04:06:21  -3.47  -3.40  -612.167644    3      1      
iter:   4  04:08:53  -3.54  -3.78  -612.159137    3      1      
iter:   5  04:11:25  -3.67  -3.78  -612.166223    3      1      
iter:   6  04:13:57  -4.34  -3.97  -612.161871    2      1      
iter:   7  04:16:28  -4.51  -3.99  -612.174836    3      1      
iter:   8  04:19:00  -4.74  -3.83  -612.166676    3      1      
iter:   9  04:21:31  -4.97  -4.23  -612.165749    2      1      
iter:  10  04:24:02  -5.20  -4.38  -612.165588    2      1      
iter:  11  04:26:34  -5.70  -4.53  -612.165659    2      1      
iter:  12  04:29:05  -5.89  -4.68  -612.165215    2      1      
iter:  13  04:31:36  -6.12  -4.90  -612.165428    2      1      
iter:  14  04:34:08  -6.25  -5.01  -612.165150    2      1      
iter:  15  04:36:39  -6.43  -5.15  -612.165325    2      1      
iter:  16  04:39:05  -6.53  -5.18  -612.165170    2      1      
iter:  17  04:41:35  -7.03  -5.20  -612.165272    2      1      
iter:  18  04:44:04  -7.08  -5.44  -612.165336    2      1      
iter:  19  04:46:33  -7.54  -5.39  -612.165247    2      1      

Converged after 19 iterations.

Dipole moment: (-48.288615, -52.396789, 0.818561) |e|*Ang

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

Kinetic:       +650.635681
Potential:     -807.357908
External:        +0.000000
XC:            -486.886975
Entropy (-ST):   -0.288277
Local:          +31.588094
--------------------------
Free energy:   -612.309385
Extrapolated:  -612.165247

Fermi level: -5.97090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.17931    0.19763
  0   295     -6.15160    0.19089
  0   296     -5.84673    0.04981
  0   297     -5.50255    0.00204

  1   294     -6.23073    0.41367
  1   295     -6.18164    0.39628
  1   296     -5.83382    0.09000
  1   297     -5.49089    0.00363



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00652
  1 Ti   -0.00011    0.00562   -3.11084
  2 Ti    0.00011   -0.00186    3.25047
  3 O    -2.37646   -0.00035   -1.01865
  4 O     2.37623   -0.00036   -1.01860
  5 O    -0.00011   -0.00235    0.79743
  6 O    -0.00037    0.00607   -1.87761
  7 Ti    0.00325    0.00371    2.32122
  8 Ti   -0.00196    0.07421   -0.74250
  9 O    -0.74163    0.00303   -0.02504
 10 O     0.73596    0.00980   -0.03624
 11 O    -0.01063    0.02966   -1.06143
 12 O    -0.00195   -0.06105    0.60071
 13 Ti   -0.00078    0.01492   -0.97586
 14 Ti    0.00051   -0.05869   -1.05691
 15 O    -0.02751   -0.02869    0.21365
 16 O     0.03384   -0.01696    0.20143
 17 O     0.01087    0.04526    1.35686
 18 O     0.01060    0.12148    1.21418
 19 Ti    0.00539   -0.00312   -1.05358
 20 Ti   -0.02730   -1.38055   -1.70927
 21 O    -0.29748    0.01894    0.23921
 22 O     0.29019    0.00753    0.19826
 23 O    -0.03506    0.38898    0.25544
 24 O     0.00001    0.00212    2.00817
 25 Ti   -0.00001   -0.01365   -3.10372
 26 Ti    0.00013   -0.00030    3.24711
 27 O    -2.37539    0.00150   -1.01775
 28 O     2.37516    0.00153   -1.01775
 29 O    -0.00068    0.00864    0.82237
 30 O    -0.00037    0.00450   -1.87433
 31 Ti    0.00207    0.00353    2.33665
 32 Ti   -0.00372   -0.02751   -0.77768
 33 O    -0.78465    0.03182    0.00686
 34 O     0.78128    0.02872    0.00004
 35 O    -0.01172    0.04104   -1.03912
 36 O    -0.00068   -0.01021    0.70376
 37 Ti   -0.00309    0.07374   -0.98088
 38 Ti    0.00179    0.01213   -1.14932
 39 O     0.01280   -0.00609    0.19527
 40 O    -0.00007   -0.00405    0.19427
 41 O    -0.00172   -0.01216    0.94934
 42 O    -0.00545   -0.02961    1.31730
 43 Ti    0.03217   -0.59415   -1.25824
 44 Ti   -0.01853   -0.01841   -3.14950
 45 O    -0.89298    1.54516    1.02679
 46 O     0.88814    1.58498    0.97464
 47 O     0.00955    0.02637    0.82184
 48 O     0.00006   -0.00192    2.00831
 49 Ti   -0.00017    0.00573   -3.11031
 50 Ti    0.00014    0.00285    3.24987
 51 O    -2.37490   -0.00097   -1.01753
 52 O     2.37465   -0.00093   -1.01742
 53 O    -0.00124    0.01268    0.82135
 54 O    -0.00043   -0.00279   -1.87697
 55 Ti    0.00543   -0.00125    2.33582
 56 Ti   -0.00426   -0.04598   -0.77187
 57 O    -0.79203    0.02359    0.01850
 58 O     0.78550    0.02078    0.00402
 59 O    -0.00868    0.04830   -1.06449
 60 O     0.00426    0.03336    0.59260
 61 Ti   -0.00942   -0.07756   -0.99934
 62 Ti   -0.00583    0.05711   -1.06718
 63 O    -0.00109   -0.02409    0.20223
 64 O     0.00729   -0.00696    0.18992
 65 O     0.01115   -0.03939    1.36619
 66 O     0.00028   -0.18401    1.20977
 67 Ti    0.00751    0.68203   -1.22561
 68 Ti    0.02381    1.37244   -1.56628
 69 O    -0.96394   -1.59329    1.04677
 70 O     0.95945   -1.62285    1.06820
 71 O     0.00606   -0.43222    0.23272
 72 N     0.07511    0.12639    0.29183
 73 N    -0.00440   -0.40359   -0.06589
 74 O    -0.07141    0.35107   -0.10484

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      2.918207    1.446190   24.388898    ( 0.0000,  0.0000,  0.0000)
  73 N      3.366063    0.913434   25.371564    ( 0.0000,  0.0000,  0.0000)
  74 O      3.136518    2.264024   25.786493    ( 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  05:00:47  -2.54   +inf  -612.156505    3      1      
iter:   2  05:03:18  -3.17  -3.62  -612.176679    2      1      
iter:   3  05:05:50  -3.52  -3.62  -612.161625    3      1      
iter:   4  05:08:22  -3.53  -3.78  -612.164085    3      1      
iter:   5  05:10:53  -3.77  -3.99  -612.164809    3      1      
iter:   6  05:13:25  -4.27  -4.10  -612.165233    2      1      
iter:   7  05:15:56  -4.35  -4.22  -612.165214    3      1      
iter:   8  05:18:27  -4.82  -4.42  -612.165221    2      1      
iter:   9  05:20:59  -5.02  -4.43  -612.164570    2      1      
iter:  10  05:23:31  -5.56  -4.59  -612.166377    2      1      
iter:  11  05:26:02  -5.78  -4.58  -612.164919    2      1      
iter:  12  05:28:33  -5.87  -4.93  -612.165100    2      1      
iter:  13  05:31:04  -6.22  -4.96  -612.164946    2      1      
iter:  14  05:33:31  -6.49  -5.14  -612.164968    2      1      
iter:  15  05:36:01  -6.67  -5.21  -612.164982    2      1      
iter:  16  05:38:31  -6.85  -5.28  -612.165036    2      1      
iter:  17  05:41:00  -6.82  -5.60  -612.164946    2      1      
iter:  18  05:43:28  -7.24  -5.49  -612.165079    2      1      
iter:  19  05:45:57  -7.35  -5.62  -612.165020    2      1      
iter:  20  05:48:27  -7.66  -5.70  -612.165045    1      1      

Converged after 20 iterations.

Dipole moment: (-48.289534, -52.422544, 0.816778) |e|*Ang

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

Kinetic:       +650.536868
Potential:     -807.281816
External:        +0.000000
XC:            -486.863823
Entropy (-ST):   -0.288306
Local:          +31.587878
--------------------------
Free energy:   -612.309199
Extrapolated:  -612.165045

Fermi level: -5.97252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.18091    0.19763
  0   295     -6.15298    0.19082
  0   296     -5.84832    0.04980
  0   297     -5.50374    0.00203

  1   294     -6.23238    0.41368
  1   295     -6.18313    0.39622
  1   296     -5.83563    0.09013
  1   297     -5.49203    0.00361



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00648
  1 Ti   -0.00011    0.00561   -3.11077
  2 Ti    0.00011   -0.00186    3.25068
  3 O    -2.37651   -0.00035   -1.01853
  4 O     2.37628   -0.00036   -1.01847
  5 O    -0.00011   -0.00235    0.79756
  6 O    -0.00037    0.00606   -1.87774
  7 Ti    0.00325    0.00371    2.32147
  8 Ti   -0.00196    0.07421   -0.74204
  9 O    -0.74157    0.00304   -0.02505
 10 O     0.73590    0.00980   -0.03625
 11 O    -0.01063    0.02967   -1.06168
 12 O    -0.00195   -0.06096    0.60034
 13 Ti   -0.00080    0.01457   -0.97560
 14 Ti    0.00052   -0.05880   -1.05637
 15 O    -0.02737   -0.02862    0.21334
 16 O     0.03370   -0.01689    0.20112
 17 O     0.01088    0.04573    1.35669
 18 O     0.01064    0.12182    1.21332
 19 Ti    0.00592   -0.00161   -1.05184
 20 Ti   -0.02799   -1.38527   -1.71232
 21 O    -0.29818    0.01983    0.23896
 22 O     0.29064    0.00723    0.19623
 23 O    -0.03788    0.38981    0.25231
 24 O     0.00001    0.00212    2.00813
 25 Ti   -0.00001   -0.01365   -3.10365
 26 Ti    0.00013   -0.00030    3.24733
 27 O    -2.37545    0.00150   -1.01762
 28 O     2.37522    0.00153   -1.01763
 29 O    -0.00068    0.00863    0.82249
 30 O    -0.00037    0.00450   -1.87445
 31 Ti    0.00207    0.00353    2.33689
 32 Ti   -0.00372   -0.02750   -0.77719
 33 O    -0.78459    0.03182    0.00686
 34 O     0.78121    0.02872    0.00004
 35 O    -0.01172    0.04103   -1.03936
 36 O    -0.00068   -0.01026    0.70336
 37 Ti   -0.00309    0.07367   -0.98103
 38 Ti    0.00179    0.01225   -1.14896
 39 O     0.01294   -0.00607    0.19506
 40 O    -0.00021   -0.00402    0.19404
 41 O    -0.00173   -0.01233    0.94942
 42 O    -0.00545   -0.02974    1.31670
 43 Ti    0.03233   -0.59605   -1.25587
 44 Ti   -0.01843   -0.01590   -3.14925
 45 O    -0.89496    1.54367    1.02999
 46 O     0.89024    1.58379    0.97794
 47 O     0.00958    0.02644    0.82152
 48 O     0.00006   -0.00192    2.00827
 49 Ti   -0.00017    0.00574   -3.11024
 50 Ti    0.00014    0.00284    3.25008
 51 O    -2.37496   -0.00097   -1.01741
 52 O     2.37471   -0.00093   -1.01730
 53 O    -0.00124    0.01268    0.82147
 54 O    -0.00043   -0.00279   -1.87709
 55 Ti    0.00543   -0.00124    2.33607
 56 Ti   -0.00426   -0.04598   -0.77141
 57 O    -0.79197    0.02359    0.01850
 58 O     0.78544    0.02078    0.00402
 59 O    -0.00868    0.04829   -1.06475
 60 O     0.00426    0.03337    0.59219
 61 Ti   -0.00942   -0.07717   -0.99912
 62 Ti   -0.00582    0.05709   -1.06640
 63 O    -0.00099   -0.02417    0.20198
 64 O     0.00719   -0.00705    0.18965
 65 O     0.01118   -0.03952    1.36545
 66 O     0.00020   -0.18426    1.20873
 67 Ti    0.00744    0.68232   -1.22489
 68 Ti    0.02350    1.37396   -1.56592
 69 O    -0.96410   -1.59387    1.04668
 70 O     0.95962   -1.62337    1.06817
 71 O     0.00612   -0.43296    0.23280
 72 N     0.10374    0.06894    0.33881
 73 N    -0.03544   -0.33628   -0.17875
 74 O    -0.07792    0.37824   -0.09251

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      2.893576    1.428192   24.403224    ( 0.0000,  0.0000,  0.0000)
  73 N      3.374200    0.906594   25.376435    ( 0.0000,  0.0000,  0.0000)
  74 O      3.132960    2.261519   25.786194    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:04:15  -2.54   +inf  -612.153841    3      1      
iter:   2  06:06:47  -3.18  -3.55  -612.179135    2      1      
iter:   3  06:09:18  -3.54  -3.54  -612.159500    3      1      
iter:   4  06:11:50  -3.55  -3.72  -612.162475    3      1      
iter:   5  06:14:22  -3.91  -3.96  -612.163733    2      1      
iter:   6  06:16:55  -4.22  -4.09  -612.163638    2      1      
iter:   7  06:19:27  -4.35  -4.17  -612.164151    3      1      
iter:   8  06:22:00  -4.78  -4.39  -612.163104    2      1      
iter:   9  06:24:33  -5.01  -4.43  -612.164450    2      1      
iter:  10  06:27:05  -5.32  -4.55  -612.162268    2      1      
iter:  11  06:29:31  -5.67  -4.56  -612.163627    2      1      
iter:  12  06:32:02  -6.06  -4.87  -612.163532    2      1      
iter:  13  06:34:33  -6.25  -4.93  -612.163513    2      1      
iter:  14  06:37:04  -6.25  -5.11  -612.163399    2      1      
iter:  15  06:39:35  -6.58  -5.23  -612.163353    2      1      
iter:  16  06:42:05  -6.81  -5.29  -612.163526    2      1      
iter:  17  06:44:34  -7.08  -5.41  -612.163324    2      1      
iter:  18  06:47:03  -7.32  -5.34  -612.163514    2      1      
iter:  19  06:49:32  -7.72  -5.69  -612.163467    2      1      

Converged after 19 iterations.

Dipole moment: (-48.290579, -52.454213, 0.812738) |e|*Ang

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

Kinetic:       +650.398141
Potential:     -807.185342
External:        +0.000000
XC:            -486.821561
Entropy (-ST):   -0.288443
Local:          +31.589516
--------------------------
Free energy:   -612.307688
Extrapolated:  -612.163467

Fermi level: -5.97633

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.18463    0.19761
  0   295     -6.15666    0.19079
  0   296     -5.85214    0.04980
  0   297     -5.50731    0.00202

  1   294     -6.23610    0.41365
  1   295     -6.18683    0.39617
  1   296     -5.83967    0.09030
  1   297     -5.49555    0.00360



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00646
  1 Ti   -0.00011    0.00561   -3.11082
  2 Ti    0.00011   -0.00186    3.25057
  3 O    -2.37649   -0.00035   -1.01853
  4 O     2.37626   -0.00036   -1.01848
  5 O    -0.00011   -0.00235    0.79754
  6 O    -0.00037    0.00606   -1.87774
  7 Ti    0.00325    0.00371    2.32152
  8 Ti   -0.00196    0.07421   -0.74183
  9 O    -0.74153    0.00304   -0.02506
 10 O     0.73585    0.00980   -0.03626
 11 O    -0.01063    0.02967   -1.06187
 12 O    -0.00195   -0.06089    0.60017
 13 Ti   -0.00081    0.01418   -0.97524
 14 Ti    0.00050   -0.05893   -1.05572
 15 O    -0.02726   -0.02856    0.21323
 16 O     0.03357   -0.01681    0.20104
 17 O     0.01090    0.04618    1.35676
 18 O     0.01069    0.12217    1.21259
 19 Ti    0.00654   -0.00029   -1.05053
 20 Ti   -0.02859   -1.39000   -1.71686
 21 O    -0.29898    0.02070    0.23871
 22 O     0.29112    0.00705    0.19434
 23 O    -0.04030    0.39046    0.24838
 24 O     0.00001    0.00212    2.00811
 25 Ti   -0.00001   -0.01365   -3.10370
 26 Ti    0.00013   -0.00030    3.24723
 27 O    -2.37542    0.00150   -1.01763
 28 O     2.37520    0.00153   -1.01763
 29 O    -0.00068    0.00863    0.82246
 30 O    -0.00037    0.00450   -1.87446
 31 Ti    0.00207    0.00352    2.33694
 32 Ti   -0.00372   -0.02751   -0.77696
 33 O    -0.78455    0.03182    0.00684
 34 O     0.78117    0.02872    0.00002
 35 O    -0.01172    0.04102   -1.03951
 36 O    -0.00068   -0.01030    0.70315
 37 Ti   -0.00307    0.07368   -0.98105
 38 Ti    0.00177    0.01234   -1.14848
 39 O     0.01305   -0.00604    0.19503
 40 O    -0.00033   -0.00399    0.19401
 41 O    -0.00174   -0.01253    0.94952
 42 O    -0.00543   -0.02989    1.31617
 43 Ti    0.03224   -0.59777   -1.25377
 44 Ti   -0.01810   -0.01279   -3.14926
 45 O    -0.89688    1.54210    1.03265
 46 O     0.89226    1.58221    0.98148
 47 O     0.00974    0.02666    0.82052
 48 O     0.00006   -0.00191    2.00824
 49 Ti   -0.00016    0.00575   -3.11029
 50 Ti    0.00014    0.00285    3.24997
 51 O    -2.37494   -0.00097   -1.01741
 52 O     2.37469   -0.00093   -1.01730
 53 O    -0.00124    0.01268    0.82145
 54 O    -0.00043   -0.00278   -1.87710
 55 Ti    0.00543   -0.00124    2.33612
 56 Ti   -0.00426   -0.04598   -0.77119
 57 O    -0.79193    0.02360    0.01848
 58 O     0.78540    0.02078    0.00400
 59 O    -0.00868    0.04829   -1.06494
 60 O     0.00426    0.03339    0.59197
 61 Ti   -0.00941   -0.07682   -0.99877
 62 Ti   -0.00582    0.05712   -1.06550
 63 O    -0.00090   -0.02426    0.20188
 64 O     0.00710   -0.00715    0.18956
 65 O     0.01123   -0.03960    1.36483
 66 O     0.00011   -0.18451    1.20789
 67 Ti    0.00735    0.68264   -1.22402
 68 Ti    0.02318    1.37513   -1.56566
 69 O    -0.96432   -1.59432    1.04658
 70 O     0.95983   -1.62376    1.06815
 71 O     0.00626   -0.43374    0.23240
 72 N     0.23431    0.06852    0.38181
 73 N    -0.04069   -0.26024   -0.18435
 74 O    -0.08990    0.32953   -0.10641

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      2.871806    1.410024   24.420340    ( 0.0000,  0.0000,  0.0000)
  73 N      3.381884    0.899734   25.380340    ( 0.0000,  0.0000,  0.0000)
  74 O      3.128860    2.260020   25.786000    ( 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  07:00:54  -2.55   +inf  -612.178771    2      1      
iter:   2  07:03:28  -3.21  -3.49  -612.149030    3      1      
iter:   3  07:06:01  -3.57  -3.44  -612.173628    3      1      
iter:   4  07:08:33  -3.55  -3.64  -612.163811    3      1      
iter:   5  07:11:05  -4.12  -3.99  -612.164356    2      1      
iter:   6  07:13:37  -4.21  -4.06  -612.163798    2      1      
iter:   7  07:16:10  -4.35  -4.18  -612.163323    2      1      
iter:   8  07:18:37  -4.70  -4.32  -612.163175    2      1      
iter:   9  07:21:08  -4.84  -4.44  -612.165199    2      1      
iter:  10  07:23:41  -5.58  -4.44  -612.163273    2      1      
iter:  11  07:26:13  -5.74  -4.57  -612.164074    2      1      
iter:  12  07:28:45  -5.89  -4.79  -612.163947    2      1      
iter:  13  07:31:17  -6.16  -4.87  -612.164016    2      1      
iter:  14  07:33:47  -6.30  -4.93  -612.164189    2      1      
iter:  15  07:36:18  -6.46  -5.10  -612.164004    2      1      
iter:  16  07:38:48  -6.72  -5.29  -612.164138    2      1      
iter:  17  07:41:19  -6.92  -5.30  -612.163886    1      1      
iter:  18  07:43:48  -7.18  -5.32  -612.164012    2      1      
iter:  19  07:46:16  -7.39  -5.58  -612.163989    1      1      
iter:  20  07:48:46  -7.63  -5.58  -612.164017    2      1      

Converged after 20 iterations.

Dipole moment: (-48.291792, -52.487494, 0.807487) |e|*Ang

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

Kinetic:       +650.589631
Potential:     -807.347487
External:        +0.000000
XC:            -486.854117
Entropy (-ST):   -0.288526
Local:          +31.592219
--------------------------
Free energy:   -612.308280
Extrapolated:  -612.164017

Fermi level: -5.98127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.18950    0.19759
  0   295     -6.16159    0.19078
  0   296     -5.85704    0.04979
  0   297     -5.51218    0.00202

  1   294     -6.24096    0.41363
  1   295     -6.19174    0.39616
  1   296     -5.84478    0.09042
  1   297     -5.50039    0.00360



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00640
  1 Ti   -0.00011    0.00560   -3.11090
  2 Ti    0.00011   -0.00186    3.25029
  3 O    -2.37636   -0.00035   -1.01846
  4 O     2.37613   -0.00037   -1.01841
  5 O    -0.00011   -0.00234    0.79748
  6 O    -0.00037    0.00606   -1.87777
  7 Ti    0.00325    0.00371    2.32151
  8 Ti   -0.00196    0.07421   -0.74182
  9 O    -0.74159    0.00304   -0.02511
 10 O     0.73591    0.00981   -0.03631
 11 O    -0.01063    0.02968   -1.06198
 12 O    -0.00195   -0.06082    0.60016
 13 Ti   -0.00085    0.01376   -0.97501
 14 Ti    0.00051   -0.05907   -1.05521
 15 O    -0.02711   -0.02848    0.21317
 16 O     0.03341   -0.01673    0.20099
 17 O     0.01089    0.04663    1.35704
 18 O     0.01073    0.12245    1.21196
 19 Ti    0.00733    0.00122   -1.04890
 20 Ti   -0.02919   -1.39470   -1.72162
 21 O    -0.30001    0.02212    0.23959
 22 O     0.29202    0.00729    0.19310
 23 O    -0.04304    0.39102    0.24609
 24 O     0.00001    0.00212    2.00805
 25 Ti   -0.00001   -0.01366   -3.10377
 26 Ti    0.00013   -0.00030    3.24694
 27 O    -2.37529    0.00150   -1.01756
 28 O     2.37506    0.00153   -1.01757
 29 O    -0.00068    0.00863    0.82240
 30 O    -0.00037    0.00450   -1.87449
 31 Ti    0.00207    0.00352    2.33692
 32 Ti   -0.00371   -0.02751   -0.77695
 33 O    -0.78460    0.03182    0.00678
 34 O     0.78122    0.02872   -0.00004
 35 O    -0.01172    0.04101   -1.03961
 36 O    -0.00067   -0.01036    0.70305
 37 Ti   -0.00306    0.07374   -0.98120
 38 Ti    0.00176    0.01243   -1.14821
 39 O     0.01321   -0.00603    0.19504
 40 O    -0.00049   -0.00398    0.19401
 41 O    -0.00176   -0.01274    0.94968
 42 O    -0.00537   -0.03008    1.31571
 43 Ti    0.03180   -0.59930   -1.25099
 44 Ti   -0.01755   -0.00976   -3.14754
 45 O    -0.89912    1.54008    1.03612
 46 O     0.89480    1.58001    0.98621
 47 O     0.00981    0.02651    0.81998
 48 O     0.00006   -0.00191    2.00818
 49 Ti   -0.00017    0.00576   -3.11036
 50 Ti    0.00014    0.00285    3.24969
 51 O    -2.37480   -0.00097   -1.01735
 52 O     2.37455   -0.00093   -1.01724
 53 O    -0.00124    0.01268    0.82139
 54 O    -0.00043   -0.00279   -1.87713
 55 Ti    0.00543   -0.00123    2.33609
 56 Ti   -0.00425   -0.04597   -0.77118
 57 O    -0.79198    0.02360    0.01843
 58 O     0.78545    0.02078    0.00395
 59 O    -0.00869    0.04829   -1.06506
 60 O     0.00426    0.03342    0.59187
 61 Ti   -0.00941   -0.07644   -0.99852
 62 Ti   -0.00580    0.05716   -1.06478
 63 O    -0.00079   -0.02434    0.20183
 64 O     0.00699   -0.00724    0.18950
 65 O     0.01127   -0.03965    1.36430
 66 O     0.00001   -0.18466    1.20703
 67 Ti    0.00727    0.68262   -1.22301
 68 Ti    0.02259    1.37630   -1.56515
 69 O    -0.96453   -1.59474    1.04648
 70 O     0.96004   -1.62411    1.06804
 71 O     0.00629   -0.43401    0.23280
 72 N     0.18736    0.14319    0.19623
 73 N     0.04256   -0.29763   -0.00546
 74 O    -0.09323    0.28496   -0.11129

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      2.848953    1.390821   24.436781    ( 0.0000,  0.0000,  0.0000)
  73 N      3.390416    0.891408   25.385429    ( 0.0000,  0.0000,  0.0000)
  74 O      3.124799    2.258904   25.786860    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:00:09  -2.51   +inf  -612.151461    4      1      
iter:   2  08:02:42  -3.16  -3.39  -612.191035    3      1      
iter:   3  08:05:16  -3.53  -3.39  -612.162675    3      1      
iter:   4  08:07:50  -3.51  -3.68  -612.160907    3      1      
iter:   5  08:10:24  -3.93  -3.80  -612.166536    2      1      
iter:   6  08:12:57  -4.18  -3.97  -612.163387    3      1      
iter:   7  08:15:31  -4.28  -4.07  -612.166938    3      1      
iter:   8  08:18:05  -4.55  -4.17  -612.164345    2      1      
iter:   9  08:20:39  -4.96  -4.38  -612.163844    2      1      
iter:  10  08:23:07  -5.34  -4.63  -612.164203    2      1      
iter:  11  08:25:40  -5.46  -4.76  -612.164271    2      1      
iter:  12  08:28:13  -5.81  -4.87  -612.164284    2      1      
iter:  13  08:30:45  -6.00  -4.94  -612.163842    2      1      
iter:  14  08:33:15  -6.36  -4.95  -612.164712    2      1      
iter:  15  08:35:45  -6.55  -4.96  -612.164168    2      1      
iter:  16  08:38:14  -6.69  -5.25  -612.164208    2      1      
iter:  17  08:40:44  -7.13  -5.41  -612.164235    2      1      
iter:  18  08:43:13  -7.23  -5.50  -612.164249    2      1      
iter:  19  08:45:42  -7.42  -5.61  -612.164191    2      1      

Converged after 19 iterations.

Dipole moment: (-48.292785, -52.528734, 0.802566) |e|*Ang

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

Kinetic:       +650.295103
Potential:     -807.140214
External:        +0.000000
XC:            -486.767015
Entropy (-ST):   -0.288684
Local:          +31.592277
--------------------------
Free energy:   -612.308533
Extrapolated:  -612.164191

Fermi level: -5.98589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.19402    0.19757
  0   295     -6.16610    0.19076
  0   296     -5.86167    0.04979
  0   297     -5.51676    0.00202

  1   294     -6.24549    0.41360
  1   295     -6.19626    0.39611
  1   296     -5.84961    0.09057
  1   297     -5.50493    0.00359



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00644
  1 Ti   -0.00011    0.00559   -3.11089
  2 Ti    0.00011   -0.00186    3.25010
  3 O    -2.37632   -0.00035   -1.01861
  4 O     2.37609   -0.00036   -1.01856
  5 O    -0.00011   -0.00234    0.79742
  6 O    -0.00037    0.00606   -1.87776
  7 Ti    0.00324    0.00371    2.32141
  8 Ti   -0.00196    0.07422   -0.74183
  9 O    -0.74158    0.00305   -0.02516
 10 O     0.73590    0.00981   -0.03636
 11 O    -0.01063    0.02969   -1.06205
 12 O    -0.00195   -0.06076    0.60015
 13 Ti   -0.00088    0.01333   -0.97512
 14 Ti    0.00051   -0.05916   -1.05489
 15 O    -0.02703   -0.02840    0.21302
 16 O     0.03332   -0.01665    0.20085
 17 O     0.01087    0.04703    1.35750
 18 O     0.01080    0.12266    1.21139
 19 Ti    0.00791    0.00256   -1.04791
 20 Ti   -0.02927   -1.39878   -1.72788
 21 O    -0.30095    0.02332    0.24010
 22 O     0.29283    0.00766    0.19191
 23 O    -0.04556    0.39163    0.24176
 24 O     0.00001    0.00212    2.00808
 25 Ti   -0.00001   -0.01365   -3.10377
 26 Ti    0.00013   -0.00030    3.24675
 27 O    -2.37525    0.00150   -1.01771
 28 O     2.37502    0.00153   -1.01771
 29 O    -0.00068    0.00863    0.82231
 30 O    -0.00037    0.00450   -1.87448
 31 Ti    0.00207    0.00351    2.33681
 32 Ti   -0.00371   -0.02751   -0.77692
 33 O    -0.78459    0.03181    0.00674
 34 O     0.78122    0.02872   -0.00008
 35 O    -0.01172    0.04100   -1.03969
 36 O    -0.00067   -0.01045    0.70301
 37 Ti   -0.00304    0.07398   -0.98164
 38 Ti    0.00175    0.01261   -1.14794
 39 O     0.01335   -0.00604    0.19495
 40 O    -0.00062   -0.00398    0.19389
 41 O    -0.00179   -0.01291    0.94975
 42 O    -0.00530   -0.03024    1.31536
 43 Ti    0.03110   -0.60056   -1.24868
 44 Ti   -0.01677   -0.00656   -3.14727
 45 O    -0.90109    1.53812    1.03891
 46 O     0.89706    1.57749    0.99086
 47 O     0.00991    0.02670    0.81894
 48 O     0.00006   -0.00191    2.00822
 49 Ti   -0.00016    0.00576   -3.11035
 50 Ti    0.00014    0.00284    3.24950
 51 O    -2.37476   -0.00097   -1.01749
 52 O     2.37452   -0.00094   -1.01739
 53 O    -0.00124    0.01268    0.82131
 54 O    -0.00042   -0.00279   -1.87711
 55 Ti    0.00543   -0.00122    2.33600
 56 Ti   -0.00425   -0.04599   -0.77117
 57 O    -0.79197    0.02360    0.01838
 58 O     0.78545    0.02078    0.00391
 59 O    -0.00869    0.04829   -1.06517
 60 O     0.00426    0.03349    0.59178
 61 Ti   -0.00942   -0.07622   -0.99842
 62 Ti   -0.00579    0.05705   -1.06416
 63 O    -0.00074   -0.02441    0.20172
 64 O     0.00694   -0.00732    0.18939
 65 O     0.01130   -0.03974    1.36386
 66 O    -0.00007   -0.18479    1.20642
 67 Ti    0.00719    0.68247   -1.22225
 68 Ti    0.02220    1.37660   -1.56520
 69 O    -0.96489   -1.59490    1.04684
 70 O     0.96037   -1.62420    1.06839
 71 O     0.00631   -0.43462    0.23236
 72 N     0.17640    0.10371    0.32008
 73 N     0.05277   -0.16459   -0.05507
 74 O    -0.08388    0.16012   -0.15777

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      2.826141    1.371885   24.454605    ( 0.0000,  0.0000,  0.0000)
  73 N      3.399307    0.884033   25.390866    ( 0.0000,  0.0000,  0.0000)
  74 O      3.120397    2.256431   25.786940    ( 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  08:56:49  -2.50   +inf  -612.158421    3      1      
iter:   2  08:59:23  -3.16  -3.55  -612.176976    2      1      
iter:   3  09:01:56  -3.51  -3.58  -612.157231    3      1      
iter:   4  09:04:23  -3.49  -3.60  -612.165574    3      1      
iter:   5  09:06:56  -3.94  -3.94  -612.164929    2      1      
iter:   6  09:09:28  -4.14  -4.06  -612.165683    3      1      
iter:   7  09:11:59  -4.27  -4.12  -612.165813    3      1      
iter:   8  09:14:31  -4.70  -4.36  -612.165568    2      1      
iter:   9  09:17:03  -4.94  -4.41  -612.165849    2      1      
iter:  10  09:19:35  -5.22  -4.50  -612.163219    3      1      
iter:  11  09:22:06  -5.45  -4.44  -612.165308    2      1      
iter:  12  09:24:38  -5.83  -4.77  -612.165076    2      1      
iter:  13  09:27:09  -6.13  -4.86  -612.165231    2      1      
iter:  14  09:29:39  -6.59  -4.96  -612.165204    2      1      
iter:  15  09:32:09  -6.59  -5.03  -612.165161    2      1      
iter:  16  09:34:39  -6.56  -5.09  -612.165128    2      1      
iter:  17  09:37:07  -6.81  -5.44  -612.165275    2      1      
iter:  18  09:39:37  -7.08  -5.41  -612.164972    2      1      
iter:  19  09:42:02  -7.19  -5.40  -612.165169    2      1      
iter:  20  09:44:34  -7.72  -5.60  -612.165175    2      1      

Converged after 20 iterations.

Dipole moment: (-48.293705, -52.566599, 0.798674) |e|*Ang

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

Kinetic:       +650.122311
Potential:     -807.016014
External:        +0.000000
XC:            -486.717778
Entropy (-ST):   -0.288573
Local:          +31.590592
--------------------------
Free energy:   -612.309461
Extrapolated:  -612.165175

Fermi level: -5.98937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.19757    0.19759
  0   295     -6.16943    0.19072
  0   296     -5.86500    0.04973
  0   297     -5.52000    0.00202

  1   294     -6.24909    0.41364
  1   295     -6.19969    0.39610
  1   296     -5.85314    0.09061
  1   297     -5.50813    0.00358



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00686
  1 Ti   -0.00011    0.00559   -3.11062
  2 Ti    0.00011   -0.00186    3.25031
  3 O    -2.37635   -0.00035   -1.01836
  4 O     2.37612   -0.00036   -1.01830
  5 O    -0.00011   -0.00234    0.79754
  6 O    -0.00037    0.00606   -1.87785
  7 Ti    0.00324    0.00370    2.32168
  8 Ti   -0.00196    0.07422   -0.74153
  9 O    -0.74156    0.00305   -0.02509
 10 O     0.73588    0.00982   -0.03629
 11 O    -0.01062    0.02969   -1.06222
 12 O    -0.00195   -0.06067    0.60005
 13 Ti   -0.00091    0.01291   -0.97489
 14 Ti    0.00050   -0.05927   -1.05429
 15 O    -0.02689   -0.02833    0.21294
 16 O     0.03318   -0.01656    0.20079
 17 O     0.01085    0.04744    1.35777
 18 O     0.01088    0.12300    1.21061
 19 Ti    0.00856    0.00444   -1.04623
 20 Ti   -0.02918   -1.40333   -1.73358
 21 O    -0.30200    0.02445    0.24019
 22 O     0.29382    0.00823    0.19064
 23 O    -0.04798    0.39237    0.23758
 24 O     0.00001    0.00212    2.00852
 25 Ti   -0.00001   -0.01366   -3.10350
 26 Ti    0.00013   -0.00030    3.24696
 27 O    -2.37528    0.00150   -1.01745
 28 O     2.37505    0.00153   -1.01746
 29 O    -0.00068    0.00863    0.82244
 30 O    -0.00037    0.00450   -1.87456
 31 Ti    0.00207    0.00352    2.33708
 32 Ti   -0.00371   -0.02752   -0.77659
 33 O    -0.78457    0.03181    0.00681
 34 O     0.78119    0.02871   -0.00001
 35 O    -0.01172    0.04099   -1.03984
 36 O    -0.00067   -0.01050    0.70284
 37 Ti   -0.00302    0.07401   -0.98183
 38 Ti    0.00173    0.01266   -1.14762
 39 O     0.01348   -0.00603    0.19494
 40 O    -0.00075   -0.00397    0.19386
 41 O    -0.00182   -0.01314    0.95024
 42 O    -0.00521   -0.03042    1.31476
 43 Ti    0.03028   -0.60272   -1.24645
 44 Ti   -0.01587   -0.00366   -3.14577
 45 O    -0.90300    1.53667    1.04087
 46 O     0.89926    1.57515    0.99529
 47 O     0.01011    0.02693    0.81803
 48 O     0.00006   -0.00192    2.00863
 49 Ti   -0.00017    0.00578   -3.11008
 50 Ti    0.00014    0.00285    3.24971
 51 O    -2.37479   -0.00097   -1.01724
 52 O     2.37455   -0.00093   -1.01713
 53 O    -0.00124    0.01268    0.82143
 54 O    -0.00042   -0.00278   -1.87720
 55 Ti    0.00543   -0.00123    2.33627
 56 Ti   -0.00425   -0.04599   -0.77087
 57 O    -0.79195    0.02359    0.01846
 58 O     0.78543    0.02077    0.00398
 59 O    -0.00869    0.04828   -1.06535
 60 O     0.00426    0.03351    0.59160
 61 Ti   -0.00942   -0.07584   -0.99828
 62 Ti   -0.00578    0.05711   -1.06348
 63 O    -0.00066   -0.02449    0.20161
 64 O     0.00685   -0.00741    0.18927
 65 O     0.01134   -0.03975    1.36331
 66 O    -0.00015   -0.18496    1.20551
 67 Ti    0.00715    0.68271   -1.22146
 68 Ti    0.02179    1.37784   -1.56492
 69 O    -0.96516   -1.59533    1.04667
 70 O     0.96059   -1.62456    1.06824
 71 O     0.00636   -0.43533    0.23201
 72 N     0.22404    0.02980    0.37240
 73 N    -0.04353   -0.07884   -0.07475
 74 O    -0.08242    0.08002   -0.17246

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      2.804907    1.349706   24.479555    ( 0.0000,  0.0000,  0.0000)
  73 N      3.407180    0.873925   25.395477    ( 0.0000,  0.0000,  0.0000)
  74 O      3.114418    2.256295   25.786478    ( 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  09:53:30  -2.38   +inf  -612.203374    3      1      
iter:   2  09:56:04  -3.06  -3.24  -612.144685    3      1      
iter:   3  09:58:38  -3.44  -3.19  -612.183324    3      1      
iter:   4  10:01:10  -3.34  -3.48  -612.164045    3      1      
iter:   5  10:03:44  -4.02  -3.72  -612.171408    3      1      
iter:   6  10:06:18  -4.07  -3.84  -612.168858    3      1      
iter:   7  10:08:52  -4.04  -3.96  -612.165340    3      1      
iter:   8  10:11:24  -4.56  -4.04  -612.168085    3      1      
iter:   9  10:13:57  -4.71  -4.29  -612.168328    2      1      
iter:  10  10:16:31  -4.98  -4.38  -612.168949    2      1      
iter:  11  10:19:04  -5.51  -4.47  -612.167542    2      1      
iter:  12  10:21:35  -5.74  -4.53  -612.168219    2      1      
iter:  13  10:24:03  -5.99  -4.72  -612.168011    2      1      
iter:  14  10:26:28  -6.19  -4.68  -612.167954    2      1      
iter:  15  10:28:58  -6.29  -4.85  -612.168348    2      1      
iter:  16  10:31:27  -6.65  -5.12  -612.168056    2      1      
iter:  17  10:33:56  -6.76  -5.24  -612.168307    2      1      
iter:  18  10:36:25  -7.18  -5.51  -612.168239    1      1      
iter:  19  10:38:55  -7.26  -5.56  -612.168327    2      1      
iter:  20  10:41:24  -7.50  -5.60  -612.168248    2      1      

Converged after 20 iterations.

Dipole moment: (-48.295347, -52.620807, 0.792129) |e|*Ang

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

Kinetic:       +650.529161
Potential:     -807.347975
External:        +0.000000
XC:            -486.792583
Entropy (-ST):   -0.288738
Local:          +31.587518
--------------------------
Free energy:   -612.312617
Extrapolated:  -612.168248

Fermi level: -5.99555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.20364    0.19756
  0   295     -6.17570    0.19074
  0   296     -5.87115    0.04972
  0   297     -5.52647    0.00202

  1   294     -6.25512    0.41359
  1   295     -6.20586    0.39609
  1   296     -5.85948    0.09072
  1   297     -5.51457    0.00359



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00666
  1 Ti   -0.00011    0.00558   -3.11094
  2 Ti    0.00011   -0.00186    3.24996
  3 O    -2.37625   -0.00035   -1.01835
  4 O     2.37602   -0.00037   -1.01829
  5 O    -0.00011   -0.00233    0.79757
  6 O    -0.00037    0.00606   -1.87778
  7 Ti    0.00324    0.00370    2.32134
  8 Ti   -0.00195    0.07422   -0.74198
  9 O    -0.74158    0.00305   -0.02517
 10 O     0.73590    0.00982   -0.03637
 11 O    -0.01062    0.02970   -1.06225
 12 O    -0.00195   -0.06067    0.60034
 13 Ti   -0.00095    0.01235   -0.97524
 14 Ti    0.00050   -0.05942   -1.05417
 15 O    -0.02671   -0.02827    0.21288
 16 O     0.03298   -0.01650    0.20075
 17 O     0.01083    0.04783    1.35878
 18 O     0.01096    0.12319    1.21013
 19 Ti    0.00967    0.00610   -1.04505
 20 Ti   -0.02931   -1.40798   -1.74231
 21 O    -0.30322    0.02620    0.24131
 22 O     0.29513    0.00930    0.18956
 23 O    -0.05038    0.39295    0.23484
 24 O     0.00001    0.00212    2.00832
 25 Ti   -0.00001   -0.01366   -3.10382
 26 Ti    0.00013   -0.00030    3.24662
 27 O    -2.37518    0.00150   -1.01744
 28 O     2.37495    0.00153   -1.01744
 29 O    -0.00068    0.00863    0.82246
 30 O    -0.00037    0.00450   -1.87448
 31 Ti    0.00206    0.00352    2.33674
 32 Ti   -0.00371   -0.02751   -0.77702
 33 O    -0.78459    0.03181    0.00673
 34 O     0.78121    0.02872   -0.00009
 35 O    -0.01172    0.04099   -1.03983
 36 O    -0.00066   -0.01058    0.70303
 37 Ti   -0.00299    0.07436   -0.98249
 38 Ti    0.00171    0.01283   -1.14774
 39 O     0.01368   -0.00601    0.19496
 40 O    -0.00095   -0.00394    0.19385
 41 O    -0.00186   -0.01334    0.95053
 42 O    -0.00510   -0.03063    1.31466
 43 Ti    0.02906   -0.60396   -1.24371
 44 Ti   -0.01464   -0.00005   -3.14400
 45 O    -0.90529    1.53437    1.04372
 46 O     0.90204    1.57163    1.00126
 47 O     0.01033    0.02685    0.81711
 48 O     0.00006   -0.00191    2.00843
 49 Ti   -0.00016    0.00579   -3.11040
 50 Ti    0.00014    0.00284    3.24936
 51 O    -2.37469   -0.00097   -1.01722
 52 O     2.37445   -0.00093   -1.01711
 53 O    -0.00125    0.01268    0.82145
 54 O    -0.00042   -0.00279   -1.87712
 55 Ti    0.00543   -0.00122    2.33592
 56 Ti   -0.00425   -0.04600   -0.77128
 57 O    -0.79197    0.02359    0.01838
 58 O     0.78544    0.02077    0.00390
 59 O    -0.00869    0.04828   -1.06538
 60 O     0.00426    0.03362    0.59177
 61 Ti   -0.00942   -0.07555   -0.99834
 62 Ti   -0.00575    0.05709   -1.06313
 63 O    -0.00054   -0.02457    0.20160
 64 O     0.00674   -0.00751    0.18926
 65 O     0.01140   -0.03982    1.36322
 66 O    -0.00026   -0.18507    1.20500
 67 Ti    0.00707    0.68229   -1.22083
 68 Ti    0.02100    1.37830   -1.56539
 69 O    -0.96542   -1.59567    1.04621
 70 O     0.96083   -1.62481    1.06774
 71 O     0.00638   -0.43557    0.23246
 72 N    -0.05245    0.18053    0.08420
 73 N     0.17077   -0.16834    0.21924
 74 O    -0.09309   -0.00289   -0.17815

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      2.783206    1.327680   24.504046    ( 0.0000,  0.0000,  0.0000)
  73 N      3.415180    0.863975   25.400655    ( 0.0000,  0.0000,  0.0000)
  74 O      3.108288    2.255767   25.786271    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:55:11  -2.39   +inf  -612.190162    3      1      
iter:   2  10:57:38  -3.07  -3.39  -612.154559    3      1      
iter:   3  11:00:09  -3.44  -3.34  -612.185002    3      1      
iter:   4  11:02:42  -3.35  -3.51  -612.170318    3      1      
iter:   5  11:05:13  -4.04  -3.90  -612.170570    2      1      
iter:   6  11:07:44  -4.05  -3.97  -612.169605    2      1      
iter:   7  11:10:16  -4.15  -4.05  -612.169238    2      1      
iter:   8  11:12:47  -4.57  -4.22  -612.168762    2      1      
iter:   9  11:15:19  -4.67  -4.31  -612.173354    3      1      
iter:  10  11:17:51  -5.30  -4.22  -612.169821    2      1      
iter:  11  11:20:23  -5.36  -4.49  -612.170061    2      1      
iter:  12  11:22:54  -5.68  -4.71  -612.169960    2      1      
iter:  13  11:25:27  -5.81  -4.72  -612.169848    2      1      
iter:  14  11:27:57  -6.02  -4.74  -612.170058    2      1      
iter:  15  11:30:28  -6.25  -4.79  -612.170294    2      1      
iter:  16  11:33:00  -6.31  -4.90  -612.169646    2      1      
iter:  17  11:35:27  -6.64  -4.97  -612.170243    2      1      
iter:  18  11:37:57  -6.88  -5.24  -612.170174    2      1      
iter:  19  11:40:29  -7.19  -5.37  -612.170174    2      1      
iter:  20  11:42:33  -7.31  -5.52  -612.170102    2      1      
iter:  21  11:44:37  -7.39  -5.69  -612.170108    2      1      
iter:  22  11:46:40  -7.47  -5.80  -612.170080    2      1      

Converged after 22 iterations.

Dipole moment: (-48.296819, -52.676498, 0.786743) |e|*Ang

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

Kinetic:       +650.706832
Potential:     -807.500639
External:        +0.000000
XC:            -486.815143
Entropy (-ST):   -0.288800
Local:          +31.583270
--------------------------
Free energy:   -612.314479
Extrapolated:  -612.170080

Fermi level: -6.00055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.20860    0.19755
  0   295     -6.18066    0.19073
  0   296     -5.87607    0.04969
  0   297     -5.53167    0.00203

  1   294     -6.26010    0.41359
  1   295     -6.21083    0.39608
  1   296     -5.86458    0.09079
  1   297     -5.51975    0.00360



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00687
  1 Ti   -0.00011    0.00557   -3.11084
  2 Ti    0.00011   -0.00186    3.24980
  3 O    -2.37623   -0.00035   -1.01828
  4 O     2.37600   -0.00037   -1.01823
  5 O    -0.00011   -0.00233    0.79766
  6 O    -0.00037    0.00606   -1.87772
  7 Ti    0.00324    0.00368    2.32139
  8 Ti   -0.00195    0.07423   -0.74203
  9 O    -0.74163    0.00305   -0.02511
 10 O     0.73595    0.00982   -0.03631
 11 O    -0.01062    0.02971   -1.06223
 12 O    -0.00194   -0.06061    0.60056
 13 Ti   -0.00098    0.01185   -0.97561
 14 Ti    0.00049   -0.05950   -1.05428
 15 O    -0.02660   -0.02822    0.21280
 16 O     0.03286   -0.01643    0.20069
 17 O     0.01079    0.04818    1.35960
 18 O     0.01105    0.12345    1.20951
 19 Ti    0.01055    0.00778   -1.04360
 20 Ti   -0.02898   -1.41211   -1.75089
 21 O    -0.30447    0.02761    0.24247
 22 O     0.29656    0.01046    0.18922
 23 O    -0.05250    0.39364    0.23091
 24 O     0.00001    0.00212    2.00854
 25 Ti   -0.00001   -0.01367   -3.10372
 26 Ti    0.00013   -0.00030    3.24646
 27 O    -2.37516    0.00150   -1.01737
 28 O     2.37493    0.00153   -1.01738
 29 O    -0.00068    0.00862    0.82254
 30 O    -0.00037    0.00450   -1.87443
 31 Ti    0.00206    0.00353    2.33679
 32 Ti   -0.00371   -0.02750   -0.77703
 33 O    -0.78463    0.03181    0.00679
 34 O     0.78125    0.02872   -0.00003
 35 O    -0.01172    0.04099   -1.03975
 36 O    -0.00066   -0.01066    0.70320
 37 Ti   -0.00295    0.07460   -0.98329
 38 Ti    0.00169    0.01301   -1.14793
 39 O     0.01383   -0.00599    0.19494
 40 O    -0.00109   -0.00392    0.19380
 41 O    -0.00191   -0.01355    0.95067
 42 O    -0.00497   -0.03074    1.31444
 43 Ti    0.02772   -0.60530   -1.24115
 44 Ti   -0.01334    0.00333   -3.14227
 45 O    -0.90722    1.53240    1.04609
 46 O     0.90441    1.56819    1.00716
 47 O     0.01058    0.02715    0.81634
 48 O     0.00006   -0.00191    2.00864
 49 Ti   -0.00017    0.00579   -3.11028
 50 Ti    0.00014    0.00284    3.24920
 51 O    -2.37467   -0.00097   -1.01716
 52 O     2.37443   -0.00093   -1.01705
 53 O    -0.00125    0.01268    0.82153
 54 O    -0.00042   -0.00279   -1.87706
 55 Ti    0.00543   -0.00122    2.33599
 56 Ti   -0.00425   -0.04602   -0.77130
 57 O    -0.79201    0.02359    0.01845
 58 O     0.78549    0.02077    0.00397
 59 O    -0.00869    0.04827   -1.06534
 60 O     0.00426    0.03368    0.59188
 61 Ti   -0.00942   -0.07526   -0.99858
 62 Ti   -0.00574    0.05698   -1.06302
 63 O    -0.00048   -0.02464    0.20154
 64 O     0.00668   -0.00759    0.18919
 65 O     0.01144   -0.03989    1.36297
 66 O    -0.00034   -0.18527    1.20446
 67 Ti    0.00702    0.68196   -1.21990
 68 Ti    0.02041    1.37857   -1.56537
 69 O    -0.96573   -1.59583    1.04653
 70 O     0.96108   -1.62488    1.06803
 71 O     0.00639   -0.43616    0.23260
 72 N    -0.14453    0.26485   -0.08272
 73 N     0.27332   -0.22163    0.43300
 74 O    -0.10089   -0.09980   -0.19466

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      2.762004    1.305143   24.529395    ( 0.0000,  0.0000,  0.0000)
  73 N      3.422910    0.853559   25.406875    ( 0.0000,  0.0000,  0.0000)
  74 O      3.101708    2.254668   25.786360    ( 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  11:52:14  -2.39   +inf  -612.186439    3      1      
iter:   2  11:54:20  -3.08  -3.44  -612.159156    3      1      
iter:   3  11:56:25  -3.44  -3.41  -612.187205    3      1      
iter:   4  11:58:31  -3.34  -3.49  -612.172193    3      1      
iter:   5  12:00:36  -4.05  -3.90  -612.170842    2      1      
iter:   6  12:02:42  -4.06  -3.99  -612.170292    2      1      
iter:   7  12:04:47  -4.14  -4.09  -612.170176    2      1      
iter:   8  12:06:53  -4.62  -4.26  -612.169944    2      1      
iter:   9  12:08:58  -4.68  -4.41  -612.170585    2      1      
iter:  10  12:11:04  -5.17  -4.47  -612.170171    2      1      
iter:  11  12:13:09  -5.52  -4.61  -612.171233    2      1      
iter:  12  12:15:15  -5.52  -4.74  -612.170125    2      1      
iter:  13  12:17:19  -5.85  -4.70  -612.170549    2      1      
iter:  14  12:19:23  -5.94  -4.76  -612.170797    2      1      
iter:  15  12:21:28  -6.34  -4.75  -612.170800    2      1      
iter:  16  12:23:32  -6.36  -4.82  -612.170914    2      1      
iter:  17  12:25:38  -6.69  -5.13  -612.170753    2      1      
iter:  18  12:27:44  -6.70  -5.18  -612.171002    2      1      
iter:  19  12:29:49  -6.96  -5.14  -612.170843    2      1      
iter:  20  12:31:52  -7.32  -5.33  -612.170810    2      1      
iter:  21  12:33:56  -7.68  -5.34  -612.170820    2      1      

Converged after 21 iterations.

Dipole moment: (-48.298122, -52.737259, 0.782309) |e|*Ang

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

Kinetic:       +650.818191
Potential:     -807.603281
External:        +0.000000
XC:            -486.821180
Entropy (-ST):   -0.288849
Local:          +31.579874
--------------------------
Free energy:   -612.315244
Extrapolated:  -612.170820

Fermi level: -6.00464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -6.21268    0.19755
  0   295     -6.18468    0.19071
  0   296     -5.88009    0.04966
  0   297     -5.53598    0.00203

  1   294     -6.26419    0.41359
  1   295     -6.21488    0.39606
  1   296     -5.86876    0.09085
  1   297     -5.52404    0.00361



Forces in eV/Ang:
  0 O    -0.00005    0.00202    2.00694
  1 Ti   -0.00011    0.00557   -3.11095
  2 Ti    0.00011   -0.00187    3.24971
  3 O    -2.37623   -0.00035   -1.01827
  4 O     2.37600   -0.00036   -1.01822
  5 O    -0.00011   -0.00233    0.79772
  6 O    -0.00037    0.00606   -1.87772
  7 Ti    0.00324    0.00371    2.32161
  8 Ti   -0.00195    0.07420   -0.74202
  9 O    -0.74161    0.00307   -0.02498
 10 O     0.73593    0.00984   -0.03618
 11 O    -0.01062    0.02970   -1.06214
 12 O    -0.00195   -0.06060    0.60084
 13 Ti   -0.00102    0.01141   -0.97550
 14 Ti    0.00049   -0.05966   -1.05367
 15 O    -0.02647   -0.02814    0.21289
 16 O     0.03271   -0.01635    0.20080
 17 O     0.01073    0.04847    1.36069
 18 O     0.01114    0.12361    1.20913
 19 Ti    0.01117    0.00994   -1.04208
 20 Ti   -0.02819   -1.41586   -1.75964
 21 O    -0.30570    0.02911    0.24339
 22 O     0.29810    0.01197    0.18885
 23 O    -0.05464    0.39433    0.22682
 24 O     0.00001    0.00212    2.00859
 25 Ti   -0.00001   -0.01367   -3.10385
 26 Ti    0.00013   -0.00030    3.24636
 27 O    -2.37516    0.00150   -1.01737
 28 O     2.37493    0.00153   -1.01737
 29 O    -0.00068    0.00862    0.82259
 30 O    -0.00037    0.00450   -1.87443
 31 Ti    0.00206    0.00347    2.33698
 32 Ti   -0.00370   -0.02752   -0.77703
 33 O    -0.78461    0.03179    0.00690
 34 O     0.78123    0.02870    0.00008
 35 O    -0.01171    0.04097   -1.03966
 36 O    -0.00066   -0.01072    0.70341
 37 Ti   -0.00292    0.07491   -0.98343
 38 Ti    0.00167    0.01304   -1.14764
 39 O     0.01400   -0.00603    0.19509
 40 O    -0.00125   -0.00395    0.19393
 41 O    -0.00196   -0.01377    0.95126
 42 O    -0.00484   -0.03095    1.31423
 43 Ti    0.02612   -0.60753   -1.23904
 44 Ti   -0.01191    0.00609   -3.14110
 45 O    -0.90910    1.53073    1.04775
 46 O     0.90680    1.56494    1.01239
 47 O     0.01073    0.02738    0.81544
 48 O     0.00006   -0.00191    2.00870
 49 Ti   -0.00017    0.00580   -3.11042
 50 Ti    0.00014    0.00285    3.24910
 51 O    -2.37467   -0.00097   -1.01716
 52 O     2.37442   -0.00093   -1.01705
 53 O    -0.00125    0.01269    0.82157
 54 O    -0.00042   -0.00278   -1.87706
 55 Ti    0.00543   -0.00118    2.33617
 56 Ti   -0.00424   -0.04597   -0.77127
 57 O    -0.79199    0.02360    0.01854
 58 O     0.78547    0.02078    0.00407
 59 O    -0.00869    0.04829   -1.06526
 60 O     0.00425    0.03378    0.59204
 61 Ti   -0.00944   -0.07507   -0.99832
 62 Ti   -0.00572    0.05710   -1.06239
 63 O    -0.00039   -0.02467    0.20162
 64 O     0.00660   -0.00764    0.18927
 65 O     0.01146   -0.03983    1.36297
 66 O    -0.00039   -0.18530    1.20408
 67 Ti    0.00695    0.68205   -1.21944
 68 Ti    0.01991    1.37918   -1.56547
 69 O    -0.96608   -1.59602    1.04649
 70 O     0.96140   -1.62500    1.06789
 71 O     0.00629   -0.43667    0.23260
 72 N    -0.24455    0.39707   -0.24064
 73 N     0.36326   -0.24593    0.55264
 74 O    -0.10249   -0.17256   -0.21724

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    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      2.740886    1.282956   24.555120    ( 0.0000,  0.0000,  0.0000)
  73 N      3.430586    0.842664   25.412923    ( 0.0000,  0.0000,  0.0000)
  74 O      3.095187    2.253251   25.786384    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:50:34  -2.38   +inf  -612.178246    3      1      
iter:   2  12:53:03  -3.08  -3.55  -612.164085    3      1      
iter:   3  12:55:32  -3.41  -3.53  -612.191272    3      1      
iter:   4  12:58:02  -3.33  -3.44  -612.171273    3      1      
iter:   5  13:00:35  -4.07  -3.91  -612.168614    2      1      
iter:   6  13:03:08  -4.09  -4.00  -612.169432    2      1      
iter:   7  13:05:38  -4.16  -4.21  -612.168730    3      1      
iter:   8  13:08:11  -4.61  -4.34  -612.169393    2      1      
iter:   9  13:10:44  -4.69  -4.58  -612.168940    2      1      
iter:  10  13:13:16  -5.25  -4.56  -612.170198    2      1      
iter:  11  13:15:50  -5.24  -4.56  -612.169227    2      1      
iter:  12  13:18:22  -5.56  -4.81  -612.169298    2      1      
iter:  13  13:20:54  -5.82  -4.78  -612.169405    2      1      
iter:  14  13:23:26  -5.94  -4.66  -612.169020    2      1      
iter:  15  13:25:56  -6.28  -4.85  -612.168970    2      1      
