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

User:   hao@node044.cluster
Date:   Sat May 15 11:27:52 2021
Arch:   x86_64
Pid:    34759
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: 89.57 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                     
                N O               
          OTi   O   TiO           
            O     Ti              
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O Ti  O    Ti   O         
            O   O   O             
        Ti  O    Ti   O           
          O         Oi            
           Ti  Ti     O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.261630    1.755149   24.584202    ( 0.0000,  0.0000,  0.0000)
  73 N      3.297514    1.075743   25.452846    ( 0.0000,  0.0000,  0.0000)
  74 O      3.204902    3.918878   23.652019    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:31:15  +0.73   +inf  -730.208339    3      1      
iter:   2  11:33:46  -0.14  -0.89  -691.046474    4      1      
iter:   3  11:36:20  +0.10  -0.94  -637.987596    36     1      
iter:   4  11:38:51  +0.63  -1.06  -658.915450    34     1      
iter:   5  11:41:11  +0.13  -1.07  -615.638284    4      1      
iter:   6  11:43:44  -0.35  -1.35  -619.356721    30     1      
iter:   7  11:46:16  -0.59  -1.32  -616.505519    4      1      
iter:   8  11:48:48  -0.52  -1.38  -616.691431    36     1      
iter:   9  11:51:22  -0.87  -1.47  -619.790314    34     1      
iter:  10  11:53:53  -1.02  -1.63  -620.451492    35     1      
iter:  11  11:56:24  -1.00  -1.85  -618.087340    3      1      
iter:  12  11:58:57  -1.54  -1.92  -617.681385    30     1      
iter:  13  12:01:29  -1.38  -1.92  -617.085684    35     1      
iter:  14  12:04:00  -1.33  -1.99  -617.273131    31     1      
iter:  15  12:06:32  -1.98  -2.02  -616.777309    32     1      
iter:  16  12:09:05  -2.05  -2.12  -616.809402    3      1      
iter:  17  12:11:36  -2.13  -2.18  -616.324050    35     1      
iter:  18  12:14:08  -2.66  -2.26  -616.386664    4      1      
iter:  19  12:16:42  -1.64  -2.25  -616.775112    34     1      
iter:  20  12:19:07  -2.17  -2.08  -616.193459    4      1      
iter:  21  12:21:33  -2.76  -2.28  -616.223993    3      1      
iter:  22  12:24:05  -2.24  -2.27  -616.003404    4      1      
iter:  23  12:26:37  -2.65  -2.46  -616.010819    3      1      
iter:  24  12:29:08  -2.37  -2.46  -616.131965    5      1      
iter:  25  12:31:41  -2.84  -2.35  -616.092461    3      1      
iter:  26  12:34:13  -2.85  -2.37  -616.016779    4      1      
iter:  27  12:36:43  -2.66  -2.47  -616.051177    3      1      
iter:  28  12:39:15  -2.82  -2.45  -616.092899    4      1      
iter:  29  12:41:45  -2.95  -2.40  -616.059925    4      1      
iter:  30  12:44:15  -2.93  -2.43  -616.013270    3      1      
iter:  31  12:46:47  -3.14  -2.47  -615.971411    5      1      
iter:  32  12:49:19  -2.63  -2.58  -616.005986    3      1      
iter:  33  12:51:50  -2.88  -2.59  -615.969004    5      1      
iter:  34  12:54:21  -3.26  -2.92  -615.962404    3      1      
iter:  35  12:56:41  -3.55  -2.97  -615.962075    3      1      
iter:  36  12:59:11  -3.97  -2.99  -615.960718    3      1      
iter:  37  13:01:43  -4.24  -3.02  -615.961545    3      1      
iter:  38  13:04:13  -4.07  -3.06  -615.961735    3      1      
iter:  39  13:06:44  -4.28  -3.23  -615.962593    3      1      
iter:  40  13:09:16  -4.65  -3.31  -615.964361    3      1      
iter:  41  13:11:47  -4.85  -3.64  -615.961992    3      1      
iter:  42  13:14:18  -5.33  -3.72  -615.963315    2      1      
iter:  43  13:16:49  -5.47  -3.79  -615.961830    3      1      
iter:  44  13:19:21  -5.56  -3.92  -615.962639    3      1      
iter:  45  13:21:51  -5.69  -4.02  -615.962344    2      1      
iter:  46  13:24:22  -5.98  -4.09  -615.962683    2      1      
iter:  47  13:26:53  -6.27  -4.12  -615.962365    2      1      
iter:  48  13:29:23  -5.94  -4.18  -615.962003    3      1      
iter:  49  13:31:43  -5.93  -4.29  -615.962245    3      1      
iter:  50  13:34:14  -6.56  -4.69  -615.962319    2      1      
iter:  51  13:36:45  -6.97  -4.79  -615.962361    2      1      
iter:  52  13:39:17  -7.26  -4.92  -615.962388    2      1      
iter:  53  13:41:48  -7.22  -5.02  -615.962374    2      1      
iter:  54  13:44:20  -7.53  -5.14  -615.962367    2      1      

Converged after 54 iterations.

Dipole moment: (-48.248702, -51.657652, -0.685633) |e|*Ang

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

Kinetic:       +662.411802
Potential:     -822.378736
External:        +0.000000
XC:            -487.384407
Entropy (-ST):   -0.519145
Local:          +31.648546
--------------------------
Free energy:   -616.221940
Extrapolated:  -615.962367

Fermi level: -7.38598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.55217    0.18678
  0   295     -7.50285    0.16954
  0   296     -7.29002    0.06155
  0   297     -6.23801    0.00000

  1   294     -7.54967    0.37205
  1   295     -7.53698    0.36403
  1   296     -7.34895    0.18154
  1   297     -6.01019    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00079    1.98008
  1 Ti   -0.00010    0.00478   -3.02281
  2 Ti    0.00009   -0.00128    3.24478
  3 O    -2.34038   -0.00034   -1.01983
  4 O     2.34013   -0.00034   -1.01980
  5 O    -0.00016   -0.00468    0.67960
  6 O    -0.00034    0.00389   -1.94827
  7 Ti    0.00352    0.00405    2.36005
  8 Ti   -0.00217    0.08391   -0.29200
  9 O    -0.66456    0.00325   -0.08043
 10 O     0.65858    0.01011   -0.09178
 11 O    -0.01016    0.02295   -1.24021
 12 O    -0.00004    0.00343    0.04403
 13 Ti   -0.00176   -0.02431   -0.08007
 14 Ti   -0.00127   -0.03908   -0.09445
 15 O     0.00133   -0.00201    0.00900
 16 O     0.00373    0.01126   -0.00126
 17 O     0.00826    0.02960    0.16371
 18 O     0.01738    0.04083    0.12188
 19 Ti    0.00486   -0.10354   -0.01472
 20 Ti    0.02060   -0.31893   -0.25938
 21 O    -0.11371    0.03797    0.03603
 22 O     0.11472    0.03894    0.01633
 23 O    -0.00754    0.09326   -0.02147
 24 O     0.00001    0.00200    1.97929
 25 Ti    0.00002   -0.00687   -3.01018
 26 Ti    0.00011   -0.00023    3.24294
 27 O    -2.33973    0.00087   -1.01926
 28 O     2.33945    0.00091   -1.01929
 29 O    -0.00080    0.00848    0.69135
 30 O    -0.00033    0.00435   -1.94681
 31 Ti    0.00235    0.01154    2.38120
 32 Ti   -0.00425   -0.02470   -0.28229
 33 O    -0.70732    0.02589   -0.04990
 34 O     0.70388    0.02270   -0.05673
 35 O    -0.01115    0.03549   -1.23446
 36 O     0.00075   -0.02208    0.05890
 37 Ti    0.00377    0.00329   -0.12544
 38 Ti   -0.00003    0.01934   -0.07099
 39 O     0.01404   -0.01343    0.01391
 40 O    -0.00347   -0.01037    0.01336
 41 O    -0.00479   -0.04232    0.17402
 42 O     0.00169   -0.03782    0.11033
 43 Ti   -0.01828   -0.12100   -0.04731
 44 Ti   -0.09430   -1.53466    1.53657
 45 O    -0.09099    0.32028   -0.21745
 46 O     0.05312    0.30489   -0.28623
 47 O    -0.01464    0.00088    0.09842
 48 O     0.00006   -0.00061    1.98137
 49 Ti   -0.00015   -0.00013   -3.01631
 50 Ti    0.00011    0.00221    3.24414
 51 O    -2.33929   -0.00040   -1.01904
 52 O     2.33902   -0.00035   -1.01896
 53 O    -0.00134    0.01575    0.70350
 54 O    -0.00039   -0.00074   -1.94775
 55 Ti    0.00563   -0.00950    2.38079
 56 Ti   -0.00524   -0.05304   -0.32002
 57 O    -0.71446    0.02909   -0.03865
 58 O     0.70759    0.02638   -0.05330
 59 O    -0.00863    0.04751   -1.24623
 60 O     0.00586   -0.00705    0.03261
 61 Ti   -0.00581    0.02652   -0.09671
 62 Ti   -0.00416   -0.00005    0.00874
 63 O     0.00965   -0.02901    0.01256
 64 O    -0.00543   -0.01189    0.00168
 65 O     0.01338   -0.01592    0.13759
 66 O     0.00066   -0.02190    0.04654
 67 Ti    0.00626    0.25130   -0.07677
 68 Ti    0.00879    0.26935   -0.24328
 69 O    -0.30675   -0.39964    0.40662
 70 O     0.31870   -0.41652    0.39091
 71 O     0.00107   -0.07917   -0.04820
 72 N     0.03598   -0.86422   -0.20909
 73 N    -0.02381   -0.04120    0.40827
 74 O     0.13042    2.49291   -1.97623

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.261668    1.752103   24.589796    ( 0.0000,  0.0000,  0.0000)
  73 N      3.297269    1.069995   25.450869    ( 0.0000,  0.0000,  0.0000)
  74 O      3.206099    3.921615   23.654132    ( 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  14:42:36  -3.36   +inf  -616.007841    4      1      
iter:   2  14:45:09  -3.31  -2.97  -616.027311    3      1      
iter:   3  14:47:29  -3.82  -2.71  -615.973325    3      1      
iter:   4  14:50:01  -4.34  -3.44  -615.965247    3      1      
iter:   5  14:52:34  -4.05  -3.64  -615.963780    3      1      
iter:   6  14:55:05  -4.47  -3.51  -615.965573    3      1      
iter:   7  14:57:35  -4.86  -4.06  -615.965788    3      1      
iter:   8  15:00:08  -5.07  -4.13  -615.964534    3      1      
iter:   9  15:02:38  -5.16  -4.30  -615.964956    3      1      
iter:  10  15:05:09  -5.40  -4.32  -615.965012    3      1      
iter:  11  15:07:42  -5.67  -4.34  -615.964727    2      1      
iter:  12  15:10:13  -5.77  -4.59  -615.964418    2      1      
iter:  13  15:12:45  -6.07  -4.55  -615.964356    3      1      
iter:  14  15:15:16  -6.25  -4.56  -615.964794    3      1      
iter:  15  15:17:48  -6.39  -4.74  -615.964467    3      1      
iter:  16  15:20:19  -6.55  -4.84  -615.964672    2      1      
iter:  17  15:22:49  -6.78  -5.08  -615.964657    2      1      
iter:  18  15:25:22  -7.20  -5.25  -615.964636    2      1      
iter:  19  15:27:40  -7.27  -5.31  -615.964650    2      1      
iter:  20  15:30:12  -7.47  -5.42  -615.964611    2      1      

Converged after 20 iterations.

Dipole moment: (-48.248975, -51.671858, -0.685858) |e|*Ang

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

Kinetic:       +662.954890
Potential:     -822.810084
External:        +0.000000
XC:            -487.501635
Entropy (-ST):   -0.519305
Local:          +31.651871
--------------------------
Free energy:   -616.224264
Extrapolated:  -615.964611

Fermi level: -7.38628

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.55257    0.18681
  0   295     -7.50300    0.16948
  0   296     -7.29037    0.06157
  0   297     -6.23814    0.00000

  1   294     -7.54992    0.37202
  1   295     -7.53731    0.36405
  1   296     -7.34930    0.18160
  1   297     -6.01032    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00082    1.98008
  1 Ti   -0.00010    0.00478   -3.02252
  2 Ti    0.00009   -0.00129    3.24460
  3 O    -2.34219   -0.00034   -1.01966
  4 O     2.34193   -0.00034   -1.01963
  5 O    -0.00016   -0.00468    0.68066
  6 O    -0.00034    0.00386   -1.94693
  7 Ti    0.00352    0.00405    2.36107
  8 Ti   -0.00217    0.08385   -0.29153
  9 O    -0.66433    0.00326   -0.07973
 10 O     0.65835    0.01012   -0.09108
 11 O    -0.01017    0.02288   -1.24085
 12 O    -0.00004    0.00318    0.04425
 13 Ti   -0.00172   -0.02408   -0.08036
 14 Ti   -0.00127   -0.03900   -0.09462
 15 O     0.00037   -0.00196    0.00942
 16 O     0.00471    0.01127   -0.00088
 17 O     0.00830    0.02974    0.16377
 18 O     0.01723    0.04094    0.12021
 19 Ti    0.00481   -0.10272   -0.01520
 20 Ti    0.01986   -0.31926   -0.26149
 21 O    -0.11513    0.03849    0.03745
 22 O     0.11618    0.03955    0.01776
 23 O    -0.00759    0.09294   -0.02005
 24 O     0.00002    0.00199    1.97932
 25 Ti    0.00002   -0.00688   -3.00991
 26 Ti    0.00011   -0.00022    3.24276
 27 O    -2.34152    0.00087   -1.01909
 28 O     2.34124    0.00091   -1.01911
 29 O    -0.00080    0.00848    0.69241
 30 O    -0.00033    0.00436   -1.94546
 31 Ti    0.00235    0.01156    2.38223
 32 Ti   -0.00424   -0.02470   -0.28189
 33 O    -0.70703    0.02589   -0.04924
 34 O     0.70360    0.02270   -0.05607
 35 O    -0.01116    0.03551   -1.23505
 36 O     0.00074   -0.02201    0.05988
 37 Ti    0.00372    0.00454   -0.12535
 38 Ti   -0.00002    0.01918   -0.07140
 39 O     0.01339   -0.01322    0.01429
 40 O    -0.00276   -0.01020    0.01375
 41 O    -0.00473   -0.04231    0.17133
 42 O     0.00156   -0.03776    0.10832
 43 Ti   -0.01770   -0.12161   -0.04762
 44 Ti   -0.09278   -1.53167    1.55977
 45 O    -0.09320    0.31958   -0.21297
 46 O     0.05654    0.30486   -0.27990
 47 O    -0.01423    0.00055    0.09964
 48 O     0.00006   -0.00062    1.98138
 49 Ti   -0.00015   -0.00012   -3.01603
 50 Ti    0.00011    0.00221    3.24397
 51 O    -2.34108   -0.00039   -1.01887
 52 O     2.34082   -0.00035   -1.01878
 53 O    -0.00134    0.01574    0.70456
 54 O    -0.00039   -0.00070   -1.94639
 55 Ti    0.00563   -0.00952    2.38182
 56 Ti   -0.00524   -0.05300   -0.31959
 57 O    -0.71419    0.02909   -0.03799
 58 O     0.70732    0.02638   -0.05265
 59 O    -0.00864    0.04757   -1.24688
 60 O     0.00585   -0.00680    0.03274
 61 Ti   -0.00579    0.02505   -0.09676
 62 Ti   -0.00420    0.00006    0.00779
 63 O     0.00889   -0.02916    0.01292
 64 O    -0.00465   -0.01203    0.00204
 65 O     0.01336   -0.01593    0.13743
 66 O     0.00063   -0.02207    0.04519
 67 Ti    0.00617    0.25112   -0.07734
 68 Ti    0.00886    0.27010   -0.24312
 69 O    -0.30810   -0.39924    0.40553
 70 O     0.31984   -0.41570    0.39049
 71 O     0.00112   -0.07883   -0.04721
 72 N     0.01151   -0.47793   -0.68378
 73 N     0.00338   -0.43110    0.92110
 74 O     0.12787    2.46772   -2.02510

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.261378    1.747153   24.603800    ( 0.0000,  0.0000,  0.0000)
  73 N      3.296804    1.039596   25.452147    ( 0.0000,  0.0000,  0.0000)
  74 O      3.210884    3.931305   23.662729    ( 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  15:44:34  -2.33   +inf  -616.020331    5      1      
iter:   2  15:47:05  -2.66  -2.77  -616.198093    4      1      
iter:   3  15:49:38  -3.11  -2.64  -616.006764    5      1      
iter:   4  15:52:09  -3.41  -3.12  -615.995264    3      1      
iter:   5  15:54:39  -3.60  -3.25  -615.988600    3      1      
iter:   6  15:57:11  -3.45  -3.37  -615.978714    4      1      
iter:   7  15:59:43  -3.27  -3.60  -615.975693    4      1      
iter:   8  16:02:14  -4.00  -3.89  -615.975002    3      1      
iter:   9  16:04:34  -4.25  -3.95  -615.975999    3      1      
iter:  10  16:07:04  -4.43  -4.03  -615.975985    2      1      
iter:  11  16:09:35  -4.48  -4.03  -615.975692    3      1      
iter:  12  16:12:07  -4.65  -3.97  -615.975475    3      1      
iter:  13  16:14:37  -4.72  -3.94  -615.975347    3      1      
iter:  14  16:17:07  -4.10  -4.05  -615.976104    3      1      
iter:  15  16:19:39  -5.09  -4.25  -615.976095    3      1      
iter:  16  16:22:10  -4.37  -4.30  -615.975096    3      1      
iter:  17  16:24:40  -5.14  -4.08  -615.975708    3      1      
iter:  18  16:27:12  -4.76  -4.35  -615.975679    3      1      
iter:  19  16:29:44  -4.85  -4.54  -615.975772    2      1      
iter:  20  16:32:15  -6.09  -4.64  -615.975847    3      1      
iter:  21  16:34:45  -6.34  -4.82  -615.975714    2      1      
iter:  22  16:37:17  -6.41  -4.84  -615.975817    2      1      
iter:  23  16:39:48  -5.74  -4.96  -615.975793    3      1      
iter:  24  16:42:06  -6.39  -4.99  -615.975750    3      1      
iter:  25  16:44:37  -5.76  -5.04  -615.975786    3      1      
iter:  26  16:47:07  -5.76  -4.89  -615.975721    3      1      
iter:  27  16:49:39  -6.75  -5.12  -615.975832    2      1      
iter:  28  16:52:10  -6.14  -5.28  -615.975780    2      1      
iter:  29  16:54:40  -7.03  -5.34  -615.975804    2      1      
iter:  30  16:57:10  -7.66  -5.45  -615.975819    2      1      

Converged after 30 iterations.

Dipole moment: (-48.249842, -51.748422, -0.688176) |e|*Ang

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

Kinetic:       +661.593960
Potential:     -821.749003
External:        +0.000000
XC:            -487.217444
Entropy (-ST):   -0.519730
Local:          +31.656532
--------------------------
Free energy:   -616.235684
Extrapolated:  -615.975819

Fermi level: -7.38834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.55384    0.18657
  0   295     -7.50506    0.16948
  0   296     -7.29272    0.06170
  0   297     -6.24027    0.00000

  1   294     -7.55094    0.37139
  1   295     -7.53950    0.36413
  1   296     -7.35172    0.18199
  1   297     -6.01245    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00082    1.98088
  1 Ti   -0.00010    0.00480   -3.02233
  2 Ti    0.00009   -0.00129    3.24480
  3 O    -2.34234   -0.00034   -1.01945
  4 O     2.34208   -0.00034   -1.01942
  5 O    -0.00016   -0.00468    0.68079
  6 O    -0.00034    0.00386   -1.94694
  7 Ti    0.00352    0.00403    2.36123
  8 Ti   -0.00216    0.08382   -0.29153
  9 O    -0.66430    0.00325   -0.07978
 10 O     0.65833    0.01011   -0.09113
 11 O    -0.01017    0.02286   -1.24112
 12 O    -0.00004    0.00304    0.04442
 13 Ti   -0.00158   -0.02363   -0.08034
 14 Ti   -0.00128   -0.03871   -0.09210
 15 O     0.00075   -0.00244    0.00953
 16 O     0.00433    0.01069   -0.00087
 17 O     0.00854    0.02971    0.16574
 18 O     0.01673    0.04027    0.11957
 19 Ti    0.00472   -0.10070   -0.01623
 20 Ti    0.01685   -0.32124   -0.27028
 21 O    -0.11650    0.03844    0.03576
 22 O     0.11745    0.03975    0.01602
 23 O    -0.00786    0.09328   -0.02445
 24 O     0.00001    0.00199    1.98012
 25 Ti    0.00002   -0.00687   -3.00971
 26 Ti    0.00011   -0.00022    3.24296
 27 O    -2.34166    0.00087   -1.01888
 28 O     2.34139    0.00091   -1.01890
 29 O    -0.00080    0.00848    0.69256
 30 O    -0.00033    0.00436   -1.94547
 31 Ti    0.00235    0.01158    2.38238
 32 Ti   -0.00424   -0.02469   -0.28195
 33 O    -0.70699    0.02589   -0.04932
 34 O     0.70356    0.02270   -0.05615
 35 O    -0.01117    0.03554   -1.23534
 36 O     0.00074   -0.02184    0.06014
 37 Ti    0.00345    0.00420   -0.12529
 38 Ti    0.00003    0.01867   -0.06952
 39 O     0.01388   -0.01307    0.01425
 40 O    -0.00320   -0.01010    0.01374
 41 O    -0.00452   -0.04181    0.17215
 42 O     0.00120   -0.03711    0.10807
 43 Ti   -0.01503   -0.12074   -0.04716
 44 Ti   -0.08591   -1.52454    1.63312
 45 O    -0.10477    0.32802   -0.20096
 46 O     0.07237    0.31534   -0.26117
 47 O    -0.01277    0.00178    0.09500
 48 O     0.00006   -0.00062    1.98217
 49 Ti   -0.00015   -0.00015   -3.01584
 50 Ti    0.00011    0.00221    3.24416
 51 O    -2.34123   -0.00039   -1.01866
 52 O     2.34096   -0.00035   -1.01857
 53 O    -0.00134    0.01573    0.70470
 54 O    -0.00039   -0.00070   -1.94640
 55 Ti    0.00563   -0.00952    2.38197
 56 Ti   -0.00523   -0.05298   -0.31966
 57 O    -0.71417    0.02910   -0.03806
 58 O     0.70730    0.02638   -0.05271
 59 O    -0.00863    0.04756   -1.24706
 60 O     0.00584   -0.00679    0.03302
 61 Ti   -0.00574    0.02464   -0.09730
 62 Ti   -0.00431    0.00026    0.00763
 63 O     0.00926   -0.02877    0.01302
 64 O    -0.00501   -0.01156    0.00209
 65 O     0.01331   -0.01607    0.13978
 66 O     0.00068   -0.02227    0.04611
 67 Ti    0.00598    0.24803   -0.07574
 68 Ti    0.00921    0.27428   -0.24513
 69 O    -0.31548   -0.40827    0.40140
 70 O     0.32599   -0.42346    0.38916
 71 O     0.00116   -0.08081   -0.05075
 72 N     0.02273   -0.99466    0.03186
 73 N    -0.02551    0.09688    0.27000
 74 O     0.09596    2.40208   -2.15467

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.261203    1.742610   24.613805    ( 0.0000,  0.0000,  0.0000)
  73 N      3.296593    1.030888   25.449145    ( 0.0000,  0.0000,  0.0000)
  74 O      3.212416    3.933773   23.664382    ( 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  22:24:27  -2.94   +inf  -616.084210    4      1      
iter:   2  22:27:02  -2.90  -2.75  -616.155232    4      1      
iter:   3  22:29:32  -3.43  -2.56  -616.003492    4      1      
iter:   4  22:32:03  -3.91  -3.11  -615.982938    3      1      
iter:   5  22:34:35  -3.54  -3.35  -615.984437    3      1      
iter:   6  22:37:07  -3.92  -3.22  -615.977053    4      1      
iter:   7  22:39:37  -4.32  -3.69  -615.980037    3      1      
iter:   8  22:42:10  -4.54  -3.83  -615.977732    3      1      
iter:   9  22:44:34  -4.67  -4.04  -615.977983    3      1      
iter:  10  22:47:00  -4.91  -4.13  -615.977822    3      1      
iter:  11  22:49:33  -5.18  -4.17  -615.978643    3      1      
iter:  12  22:52:04  -5.43  -4.19  -615.977709    3      1      
iter:  13  22:54:36  -5.61  -4.36  -615.977455    3      1      
iter:  14  22:57:08  -5.70  -4.32  -615.977988    3      1      
iter:  15  22:59:38  -5.62  -4.58  -615.977780    3      1      
iter:  16  23:02:09  -6.14  -4.79  -615.977896    2      1      
iter:  17  23:04:40  -6.36  -4.78  -615.977715    3      1      
iter:  18  23:07:10  -6.59  -5.00  -615.977751    3      1      
iter:  19  23:09:40  -6.77  -5.08  -615.977841    2      1      
iter:  20  23:12:12  -6.80  -5.08  -615.977827    2      1      
iter:  21  23:14:44  -7.10  -5.16  -615.977778    2      1      
iter:  22  23:17:14  -7.44  -5.43  -615.977731    2      1      

Converged after 22 iterations.

Dipole moment: (-48.250166, -51.772803, -0.688317) |e|*Ang

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

Kinetic:       +662.712211
Potential:     -822.649327
External:        +0.000000
XC:            -487.440221
Entropy (-ST):   -0.519925
Local:          +31.659568
--------------------------
Free energy:   -616.237694
Extrapolated:  -615.977731

Fermi level: -7.38861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.55457    0.18671
  0   295     -7.50508    0.16937
  0   296     -7.29300    0.06170
  0   297     -6.24042    0.00000

  1   294     -7.55143    0.37152
  1   295     -7.53977    0.36414
  1   296     -7.35198    0.18198
  1   297     -6.01260    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00081    1.98002
  1 Ti   -0.00010    0.00480   -3.02259
  2 Ti    0.00009   -0.00129    3.24453
  3 O    -2.34215   -0.00034   -1.01960
  4 O     2.34189   -0.00034   -1.01957
  5 O    -0.00016   -0.00469    0.68062
  6 O    -0.00034    0.00385   -1.94694
  7 Ti    0.00352    0.00401    2.36094
  8 Ti   -0.00216    0.08382   -0.29155
  9 O    -0.66430    0.00324   -0.07981
 10 O     0.65833    0.01011   -0.09116
 11 O    -0.01017    0.02285   -1.24110
 12 O    -0.00004    0.00299    0.04435
 13 Ti   -0.00154   -0.02363   -0.08078
 14 Ti   -0.00128   -0.03856   -0.09185
 15 O     0.00080   -0.00251    0.00950
 16 O     0.00427    0.01059   -0.00092
 17 O     0.00859    0.02969    0.16642
 18 O     0.01661    0.04007    0.11942
 19 Ti    0.00470   -0.10020   -0.01513
 20 Ti    0.01619   -0.32115   -0.27283
 21 O    -0.11742    0.03917    0.03838
 22 O     0.11834    0.04050    0.01861
 23 O    -0.00797    0.09240   -0.02117
 24 O     0.00001    0.00199    1.97925
 25 Ti    0.00002   -0.00687   -3.00997
 26 Ti    0.00011   -0.00022    3.24268
 27 O    -2.34147    0.00087   -1.01904
 28 O     2.34119    0.00091   -1.01907
 29 O    -0.00080    0.00849    0.69237
 30 O    -0.00033    0.00435   -1.94547
 31 Ti    0.00235    0.01157    2.38210
 32 Ti   -0.00424   -0.02469   -0.28192
 33 O    -0.70700    0.02589   -0.04934
 34 O     0.70356    0.02269   -0.05617
 35 O    -0.01118    0.03555   -1.23533
 36 O     0.00074   -0.02186    0.06003
 37 Ti    0.00338    0.00442   -0.12554
 38 Ti    0.00005    0.01853   -0.06944
 39 O     0.01394   -0.01306    0.01417
 40 O    -0.00324   -0.01010    0.01367
 41 O    -0.00448   -0.04173    0.17204
 42 O     0.00112   -0.03706    0.10811
 43 Ti   -0.01448   -0.12021   -0.04595
 44 Ti   -0.08335   -1.51979    1.65099
 45 O    -0.10616    0.32755   -0.19740
 46 O     0.07510    0.31575   -0.25542
 47 O    -0.01232    0.00138    0.09574
 48 O     0.00006   -0.00062    1.98133
 49 Ti   -0.00015   -0.00015   -3.01611
 50 Ti    0.00011    0.00221    3.24390
 51 O    -2.34104   -0.00039   -1.01882
 52 O     2.34077   -0.00035   -1.01873
 53 O    -0.00134    0.01574    0.70454
 54 O    -0.00039   -0.00069   -1.94640
 55 Ti    0.00563   -0.00948    2.38169
 56 Ti   -0.00523   -0.05298   -0.31971
 57 O    -0.71418    0.02911   -0.03808
 58 O     0.70730    0.02639   -0.05273
 59 O    -0.00863    0.04756   -1.24704
 60 O     0.00583   -0.00675    0.03295
 61 Ti   -0.00573    0.02439   -0.09757
 62 Ti   -0.00434    0.00024    0.00732
 63 O     0.00929   -0.02871    0.01296
 64 O    -0.00504   -0.01147    0.00203
 65 O     0.01330   -0.01607    0.14016
 66 O     0.00069   -0.02219    0.04617
 67 Ti    0.00595    0.24695   -0.07492
 68 Ti    0.00926    0.27396   -0.24436
 69 O    -0.31619   -0.40855    0.40057
 70 O     0.32635   -0.42331    0.38902
 71 O     0.00114   -0.07979   -0.04835
 72 N    -0.00109   -0.28663   -0.74199
 73 N     0.01246   -0.61456    1.04532
 74 O     0.09265    2.39028   -2.16656

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.260318    1.733930   24.642417    ( 0.0000,  0.0000,  0.0000)
  73 N      3.296261    0.990991   25.446300    ( 0.0000,  0.0000,  0.0000)
  74 O      3.218013    3.942231   23.670716    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:30:01  -2.03   +inf  -616.011247    3      1      
iter:   2  23:35:12  -2.52  -3.02  -616.028699    3      1      
iter:   3  23:37:44  -2.83  -2.74  -615.993950    3      1      
iter:   4  23:40:15  -3.09  -3.45  -615.989606    3      1      
iter:   5  23:42:48  -3.29  -3.59  -615.989995    2      1      
iter:   6  23:45:20  -3.35  -3.63  -616.008935    3      1      
iter:   7  23:47:51  -3.46  -3.10  -615.999632    3      1      
iter:   8  23:50:13  -2.83  -3.27  -615.990734    4      1      
iter:   9  23:52:43  -3.33  -3.46  -615.996767    3      1      
iter:  10  23:55:15  -3.62  -3.64  -615.989753    3      1      
iter:  11  23:57:50  -4.30  -3.97  -615.990100    3      1      
iter:  12  00:00:22  -2.88  -3.89  -615.994250    4      1      
iter:  13  00:02:54  -2.59  -3.63  -615.990023    4      1      
iter:  14  00:05:27  -3.66  -3.94  -615.989542    3      1      
iter:  15  00:08:00  -4.28  -4.06  -615.990333    3      1      
iter:  16  00:10:32  -4.17  -4.23  -615.990115    3      1      
iter:  17  00:13:04  -5.13  -4.22  -615.990039    2      1      
iter:  18  00:15:37  -4.40  -4.39  -615.989556    2      1      
iter:  19  00:18:09  -4.78  -4.32  -615.990260    3      1      
iter:  20  00:20:39  -4.73  -4.53  -615.989950    3      1      
iter:  21  00:23:11  -5.83  -4.53  -615.990079    3      1      
iter:  22  00:25:41  -4.62  -4.69  -615.990356    3      1      
iter:  23  00:28:00  -5.21  -4.60  -615.990240    3      1      
iter:  24  00:30:33  -4.74  -4.77  -615.990158    3      1      
iter:  25  00:33:04  -5.78  -4.90  -615.990202    2      1      
iter:  26  00:35:33  -6.23  -5.13  -615.990046    2      1      
iter:  27  00:38:05  -5.90  -5.09  -615.990187    2      1      
iter:  28  00:40:36  -6.98  -5.13  -615.990169    2      1      
iter:  29  00:43:06  -6.45  -5.29  -615.990144    2      1      
iter:  30  00:45:37  -7.34  -5.42  -615.990130    2      1      
iter:  31  00:48:07  -6.41  -5.47  -615.990127    2      1      
iter:  32  00:50:36  -6.60  -5.50  -615.990130    2      1      
iter:  33  00:53:09  -7.45  -5.61  -615.990141    2      1      

Converged after 33 iterations.

Dipole moment: (-48.251258, -51.891893, -0.690094) |e|*Ang

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

Kinetic:       +662.927365
Potential:     -822.844341
External:        +0.000000
XC:            -487.471710
Entropy (-ST):   -0.520314
Local:          +31.658701
--------------------------
Free energy:   -616.250298
Extrapolated:  -615.990141

Fermi level: -7.39022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.55662    0.18684
  0   295     -7.50614    0.16915
  0   296     -7.29473    0.06176
  0   297     -6.24206    0.00000

  1   294     -7.55294    0.37146
  1   295     -7.54137    0.36412
  1   296     -7.35369    0.18208
  1   297     -6.01424    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00081    1.98066
  1 Ti   -0.00010    0.00482   -3.02220
  2 Ti    0.00009   -0.00128    3.24472
  3 O    -2.34227   -0.00034   -1.01942
  4 O     2.34201   -0.00034   -1.01939
  5 O    -0.00016   -0.00469    0.68090
  6 O    -0.00034    0.00386   -1.94693
  7 Ti    0.00351    0.00400    2.36102
  8 Ti   -0.00215    0.08381   -0.29153
  9 O    -0.66431    0.00324   -0.07983
 10 O     0.65834    0.01010   -0.09118
 11 O    -0.01017    0.02284   -1.24117
 12 O    -0.00003    0.00283    0.04462
 13 Ti   -0.00139   -0.02356   -0.08094
 14 Ti   -0.00129   -0.03840   -0.09007
 15 O     0.00113   -0.00283    0.00956
 16 O     0.00395    0.01018   -0.00097
 17 O     0.00880    0.02962    0.16836
 18 O     0.01614    0.03946    0.11867
 19 Ti    0.00462   -0.09897   -0.01559
 20 Ti    0.01351   -0.32248   -0.28340
 21 O    -0.11896    0.04029    0.03881
 22 O     0.11974    0.04182    0.01900
 23 O    -0.00829    0.09209   -0.02370
 24 O     0.00002    0.00200    1.97989
 25 Ti    0.00002   -0.00686   -3.00956
 26 Ti    0.00011   -0.00022    3.24289
 27 O    -2.34160    0.00087   -1.01885
 28 O     2.34132    0.00091   -1.01888
 29 O    -0.00080    0.00849    0.69266
 30 O    -0.00033    0.00435   -1.94546
 31 Ti    0.00235    0.01162    2.38217
 32 Ti   -0.00423   -0.02468   -0.28193
 33 O    -0.70699    0.02589   -0.04939
 34 O     0.70355    0.02269   -0.05622
 35 O    -0.01119    0.03557   -1.23543
 36 O     0.00073   -0.02178    0.06027
 37 Ti    0.00313    0.00465   -0.12567
 38 Ti    0.00009    0.01820   -0.06831
 39 O     0.01431   -0.01295    0.01413
 40 O    -0.00355   -0.01005    0.01364
 41 O    -0.00428   -0.04154    0.17208
 42 O     0.00078   -0.03673    0.10773
 43 Ti   -0.01225   -0.11867   -0.04449
 44 Ti   -0.07363   -1.50731    1.70736
 45 O    -0.11318    0.33020   -0.18807
 46 O     0.08654    0.32093   -0.23868
 47 O    -0.01066    0.00197    0.09198
 48 O     0.00006   -0.00062    1.98197
 49 Ti   -0.00015   -0.00019   -3.01571
 50 Ti    0.00011    0.00221    3.24410
 51 O    -2.34117   -0.00039   -1.01863
 52 O     2.34090   -0.00035   -1.01854
 53 O    -0.00134    0.01574    0.70481
 54 O    -0.00039   -0.00070   -1.94638
 55 Ti    0.00563   -0.00952    2.38177
 56 Ti   -0.00522   -0.05298   -0.31975
 57 O    -0.71418    0.02912   -0.03812
 58 O     0.70731    0.02639   -0.05277
 59 O    -0.00862    0.04755   -1.24706
 60 O     0.00583   -0.00666    0.03323
 61 Ti   -0.00568    0.02395   -0.09780
 62 Ti   -0.00445    0.00040    0.00728
 63 O     0.00952   -0.02843    0.01298
 64 O    -0.00528   -0.01112    0.00201
 65 O     0.01326   -0.01608    0.14154
 66 O     0.00073   -0.02211    0.04649
 67 Ti    0.00575    0.24397   -0.07312
 68 Ti    0.00951    0.27474   -0.24486
 69 O    -0.32070   -0.41334    0.39617
 70 O     0.32960   -0.42665    0.38764
 71 O     0.00114   -0.08047   -0.05068
 72 N    -0.01501    0.08444   -1.02131
 73 N     0.02499   -0.99898    1.27646
 74 O     0.11585    2.38679   -2.21432

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.259466    1.724706   24.672346    ( 0.0000,  0.0000,  0.0000)
  73 N      3.295889    0.951210   25.442129    ( 0.0000,  0.0000,  0.0000)
  74 O      3.223799    3.950890   23.677039    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:00:16  -2.02   +inf  -616.028306    4      1      
iter:   2  01:02:43  -2.49  -2.97  -616.054949    3      1      
iter:   3  01:05:09  -2.81  -2.70  -616.006745    3      1      
iter:   4  01:07:41  -3.07  -3.38  -616.001017    3      1      
iter:   5  01:10:12  -3.28  -3.53  -616.001006    2      1      
iter:   6  01:12:43  -3.08  -3.60  -616.024554    4      1      
iter:   7  01:15:17  -3.28  -3.06  -616.013686    3      1      
iter:   8  01:17:48  -3.30  -3.21  -616.002649    3      1      
iter:   9  01:20:19  -3.91  -3.80  -615.998640    3      1      
iter:  10  01:22:53  -3.67  -3.70  -616.000697    3      1      
iter:  11  01:25:24  -4.26  -3.85  -616.000197    2      1      
iter:  12  01:27:54  -4.34  -3.84  -616.000958    3      1      
iter:  13  01:30:27  -4.22  -4.13  -616.000805    3      1      
iter:  14  01:33:02  -5.00  -4.09  -616.000891    3      1      
iter:  15  01:35:33  -4.77  -4.20  -616.001294    3      1      
iter:  16  01:38:04  -5.40  -4.47  -616.001702    3      1      
iter:  17  01:40:24  -5.41  -4.52  -616.001362    2      1      
iter:  18  01:42:53  -5.19  -4.55  -616.001597    3      1      
iter:  19  01:45:24  -5.56  -4.75  -616.001568    2      1      
iter:  20  01:47:53  -6.39  -4.79  -616.001530    2      1      
iter:  21  01:50:21  -5.83  -4.88  -616.001596    2      1      
iter:  22  01:52:53  -6.28  -4.90  -616.001528    2      1      
iter:  23  01:55:22  -6.05  -5.11  -616.001536    2      1      
iter:  24  01:57:50  -7.19  -5.20  -616.001483    2      1      
iter:  25  02:00:21  -7.43  -5.25  -616.001521    2      1      

Converged after 25 iterations.

Dipole moment: (-48.252421, -52.030872, -0.692227) |e|*Ang

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

Kinetic:       +663.217824
Potential:     -823.088682
External:        +0.000000
XC:            -487.522872
Entropy (-ST):   -0.520728
Local:          +31.652574
--------------------------
Free energy:   -616.261885
Extrapolated:  -616.001521

Fermi level: -7.39222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.55916    0.18700
  0   295     -7.50752    0.16890
  0   296     -7.29683    0.06180
  0   297     -6.24406    0.00000

  1   294     -7.55499    0.37149
  1   295     -7.54324    0.36404
  1   296     -7.35577    0.18216
  1   297     -6.01625    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00081    1.98075
  1 Ti   -0.00010    0.00483   -3.02191
  2 Ti    0.00009   -0.00128    3.24451
  3 O    -2.34225   -0.00034   -1.01947
  4 O     2.34199   -0.00034   -1.01944
  5 O    -0.00016   -0.00470    0.68113
  6 O    -0.00034    0.00384   -1.94675
  7 Ti    0.00350    0.00398    2.36130
  8 Ti   -0.00214    0.08381   -0.29138
  9 O    -0.66428    0.00323   -0.07982
 10 O     0.65832    0.01009   -0.09116
 11 O    -0.01017    0.02280   -1.24116
 12 O    -0.00003    0.00274    0.04486
 13 Ti   -0.00125   -0.02346   -0.08137
 14 Ti   -0.00130   -0.03808   -0.08869
 15 O     0.00136   -0.00314    0.00954
 16 O     0.00371    0.00977   -0.00111
 17 O     0.00902    0.02961    0.17016
 18 O     0.01565    0.03910    0.11752
 19 Ti    0.00453   -0.09774   -0.01440
 20 Ti    0.01085   -0.32410   -0.29360
 21 O    -0.12098    0.04148    0.04101
 22 O     0.12165    0.04322    0.02118
 23 O    -0.00859    0.09127   -0.02449
 24 O     0.00002    0.00200    1.97998
 25 Ti    0.00001   -0.00685   -3.00927
 26 Ti    0.00010   -0.00022    3.24268
 27 O    -2.34158    0.00086   -1.01891
 28 O     2.34131    0.00091   -1.01893
 29 O    -0.00081    0.00850    0.69289
 30 O    -0.00033    0.00435   -1.94528
 31 Ti    0.00235    0.01162    2.38247
 32 Ti   -0.00423   -0.02469   -0.28174
 33 O    -0.70697    0.02588   -0.04939
 34 O     0.70353    0.02267   -0.05621
 35 O    -0.01119    0.03559   -1.23543
 36 O     0.00073   -0.02173    0.06051
 37 Ti    0.00288    0.00487   -0.12604
 38 Ti    0.00013    0.01781   -0.06740
 39 O     0.01462   -0.01283    0.01396
 40 O    -0.00380   -0.00998    0.01351
 41 O    -0.00405   -0.04124    0.17214
 42 O     0.00040   -0.03650    0.10713
 43 Ti   -0.01006   -0.11722   -0.04236
 44 Ti   -0.06306   -1.49213    1.76373
 45 O    -0.12005    0.33257   -0.17805
 46 O     0.09773    0.32563   -0.22125
 47 O    -0.00894    0.00239    0.08931
 48 O     0.00006   -0.00062    1.98207
 49 Ti   -0.00015   -0.00021   -3.01542
 50 Ti    0.00011    0.00221    3.24389
 51 O    -2.34115   -0.00039   -1.01869
 52 O     2.34088   -0.00035   -1.01860
 53 O    -0.00134    0.01574    0.70504
 54 O    -0.00039   -0.00068   -1.94621
 55 Ti    0.00563   -0.00952    2.38206
 56 Ti   -0.00522   -0.05298   -0.31968
 57 O    -0.71417    0.02914   -0.03811
 58 O     0.70730    0.02642   -0.05277
 59 O    -0.00861    0.04758   -1.24699
 60 O     0.00582   -0.00660    0.03348
 61 Ti   -0.00563    0.02347   -0.09825
 62 Ti   -0.00455    0.00043    0.00674
 63 O     0.00971   -0.02818    0.01291
 64 O    -0.00547   -0.01080    0.00191
 65 O     0.01321   -0.01620    0.14264
 66 O     0.00077   -0.02214    0.04647
 67 Ti    0.00547    0.24108   -0.07041
 68 Ti    0.00979    0.27567   -0.24411
 69 O    -0.32541   -0.41800    0.39229
 70 O     0.33314   -0.42985    0.38688
 71 O     0.00116   -0.08063   -0.05131
 72 N    -0.05054    0.55495   -1.27362
 73 N     0.07240   -1.37369    1.59281
 74 O     0.07698    2.33989   -2.27749

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.258436    1.717087   24.702148    ( 0.0000,  0.0000,  0.0000)
  73 N      3.295850    0.911373   25.438527    ( 0.0000,  0.0000,  0.0000)
  74 O      3.229148    3.959172   23.682759    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:07:19  -2.03   +inf  -616.006103    3      1      
iter:   2  02:09:48  -2.55  -3.81  -616.011910    3      1      
iter:   3  02:12:20  -2.85  -3.79  -616.014910    2      1      
iter:   4  02:14:39  -3.08  -3.80  -616.017408    2      1      
iter:   5  02:17:08  -3.18  -3.83  -616.017966    3      1      
iter:   6  02:19:40  -3.13  -3.87  -616.017035    3      1      
iter:   7  02:22:10  -3.62  -3.84  -616.018348    3      1      
iter:   8  02:24:41  -3.69  -3.91  -616.023404    3      1      
iter:   9  02:27:13  -3.39  -3.57  -616.019756    3      1      
iter:  10  02:29:42  -3.44  -3.75  -616.018251    3      1      
iter:  11  02:32:12  -4.12  -3.77  -616.018992    3      1      
iter:  12  02:34:44  -3.76  -3.82  -616.017971    3      1      
iter:  13  02:37:13  -4.63  -3.94  -616.017809    3      1      
iter:  14  02:39:43  -3.31  -4.00  -616.019228    3      1      
iter:  15  02:42:14  -4.17  -3.88  -616.018992    3      1      
iter:  16  02:44:44  -3.51  -3.98  -616.021307    3      1      
iter:  17  02:47:11  -3.44  -3.81  -616.021385    3      1      
iter:  18  02:49:33  -4.59  -3.72  -616.019316    3      1      
iter:  19  02:52:01  -3.21  -3.73  -616.017599    3      1      
iter:  20  02:54:29  -3.86  -4.19  -616.017923    3      1      
iter:  21  02:56:59  -4.29  -4.31  -616.017210    3      1      
iter:  22  02:59:28  -4.81  -4.43  -616.017695    3      1      
iter:  23  03:01:56  -4.91  -4.51  -616.017406    3      1      
iter:  24  03:04:26  -5.01  -4.76  -616.017348    3      1      
iter:  25  03:06:55  -5.23  -4.93  -616.017356    2      1      
iter:  26  03:09:23  -6.15  -5.01  -616.017304    2      1      
iter:  27  03:11:53  -6.33  -5.05  -616.017421    2      1      
iter:  28  03:14:22  -6.79  -5.03  -616.017323    2      1      
iter:  29  03:16:50  -6.01  -5.19  -616.017301    2      1      
iter:  30  03:19:12  -6.78  -5.15  -616.017350    2      1      
iter:  31  03:21:38  -6.35  -5.24  -616.017335    2      1      
iter:  32  03:24:07  -7.27  -5.36  -616.017371    2      1      
iter:  33  03:26:36  -7.69  -5.44  -616.017320    2      1      

Converged after 33 iterations.

Dipole moment: (-48.253439, -52.192411, -0.694596) |e|*Ang

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

Kinetic:       +662.935503
Potential:     -822.883161
External:        +0.000000
XC:            -487.458729
Entropy (-ST):   -0.521195
Local:          +31.649664
--------------------------
Free energy:   -616.277918
Extrapolated:  -616.017320

Fermi level: -7.39447

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.56225    0.18725
  0   295     -7.50901    0.16859
  0   296     -7.29909    0.06181
  0   297     -6.24620    0.00000

  1   294     -7.55770    0.37177
  1   295     -7.54525    0.36389
  1   296     -7.35801    0.18216
  1   297     -6.01838    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00081    1.98063
  1 Ti   -0.00009    0.00485   -3.02226
  2 Ti    0.00009   -0.00129    3.24465
  3 O    -2.34219   -0.00033   -1.01939
  4 O     2.34193   -0.00034   -1.01936
  5 O    -0.00016   -0.00470    0.68090
  6 O    -0.00034    0.00387   -1.94698
  7 Ti    0.00350    0.00394    2.36093
  8 Ti   -0.00214    0.08379   -0.29155
  9 O    -0.66431    0.00322   -0.07978
 10 O     0.65835    0.01009   -0.09112
 11 O    -0.01017    0.02281   -1.24144
 12 O    -0.00002    0.00258    0.04469
 13 Ti   -0.00113   -0.02329   -0.08192
 14 Ti   -0.00129   -0.03774   -0.08721
 15 O     0.00168   -0.00344    0.00938
 16 O     0.00337    0.00938   -0.00133
 17 O     0.00926    0.02944    0.17170
 18 O     0.01525    0.03837    0.11673
 19 Ti    0.00443   -0.09584   -0.01419
 20 Ti    0.00822   -0.32404   -0.30375
 21 O    -0.12234    0.04255    0.04086
 22 O     0.12285    0.04448    0.02105
 23 O    -0.00881    0.09097   -0.02706
 24 O     0.00002    0.00200    1.97985
 25 Ti    0.00001   -0.00684   -3.00961
 26 Ti    0.00010   -0.00022    3.24281
 27 O    -2.34152    0.00087   -1.01882
 28 O     2.34124    0.00091   -1.01885
 29 O    -0.00081    0.00851    0.69265
 30 O    -0.00033    0.00434   -1.94552
 31 Ti    0.00236    0.01162    2.38209
 32 Ti   -0.00422   -0.02467   -0.28193
 33 O    -0.70699    0.02589   -0.04936
 34 O     0.70354    0.02268   -0.05619
 35 O    -0.01120    0.03560   -1.23575
 36 O     0.00073   -0.02165    0.06030
 37 Ti    0.00261    0.00517   -0.12620
 38 Ti    0.00018    0.01742   -0.06633
 39 O     0.01499   -0.01270    0.01369
 40 O    -0.00411   -0.00991    0.01328
 41 O    -0.00389   -0.04099    0.17245
 42 O     0.00015   -0.03593    0.10644
 43 Ti   -0.00774   -0.11572   -0.04027
 44 Ti   -0.05389   -1.47961    1.81569
 45 O    -0.12693    0.33529   -0.16924
 46 O     0.10838    0.33044   -0.20583
 47 O    -0.00721    0.00287    0.08585
 48 O     0.00006   -0.00061    1.98196
 49 Ti   -0.00015   -0.00023   -3.01576
 50 Ti    0.00011    0.00221    3.24403
 51 O    -2.34108   -0.00040   -1.01860
 52 O     2.34081   -0.00035   -1.01851
 53 O    -0.00134    0.01574    0.70482
 54 O    -0.00039   -0.00070   -1.94643
 55 Ti    0.00564   -0.00948    2.38169
 56 Ti   -0.00521   -0.05299   -0.31991
 57 O    -0.71420    0.02914   -0.03808
 58 O     0.70733    0.02641   -0.05273
 59 O    -0.00860    0.04755   -1.24722
 60 O     0.00581   -0.00657    0.03337
 61 Ti   -0.00559    0.02285   -0.09866
 62 Ti   -0.00465    0.00048    0.00623
 63 O     0.00996   -0.02790    0.01276
 64 O    -0.00573   -0.01045    0.00174
 65 O     0.01319   -0.01624    0.14390
 66 O     0.00081   -0.02210    0.04669
 67 Ti    0.00532    0.23755   -0.06799
 68 Ti    0.01007    0.27565   -0.24405
 69 O    -0.32964   -0.42266    0.38828
 70 O     0.33640   -0.43342    0.38578
 71 O     0.00118   -0.08137   -0.05364
 72 N    -0.03200    0.60454   -1.18705
 73 N     0.06292   -1.42575    1.50235
 74 O     0.04643    2.29267   -2.31134

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.257545    1.708831   24.732922    ( 0.0000,  0.0000,  0.0000)
  73 N      3.295724    0.871607   25.434203    ( 0.0000,  0.0000,  0.0000)
  74 O      3.234430    3.967515   23.688455    ( 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  03:32:59  -2.02   +inf  -616.019257    4      1      
iter:   2  03:35:28  -2.57  -3.77  -616.023514    3      1      
iter:   3  03:37:57  -2.85  -3.67  -616.027675    2      1      
iter:   4  03:40:29  -3.08  -3.82  -616.029709    3      1      
iter:   5  03:42:59  -2.95  -3.83  -616.027185    4      1      
iter:   6  03:45:28  -2.90  -4.05  -616.028208    3      1      
iter:   7  03:47:59  -3.06  -4.05  -616.029044    3      1      
iter:   8  03:50:22  -3.10  -3.89  -616.032164    3      1      
iter:   9  03:52:48  -3.63  -3.97  -616.031061    2      1      
iter:  10  03:55:19  -4.20  -3.92  -616.031856    3      1      
iter:  11  03:57:48  -3.87  -3.94  -616.032350    3      1      
iter:  12  04:00:17  -4.01  -3.93  -616.028930    3      1      
iter:  13  04:02:49  -4.15  -4.09  -616.029584    3      1      
iter:  14  04:05:19  -3.61  -4.34  -616.029337    3      1      
iter:  15  04:07:48  -4.59  -4.45  -616.029541    3      1      
iter:  16  04:10:19  -5.12  -4.61  -616.029573    3      1      
iter:  17  04:12:48  -4.71  -4.67  -616.029805    3      1      
iter:  18  04:15:18  -5.15  -4.86  -616.029627    2      1      
iter:  19  04:17:48  -5.43  -4.93  -616.029730    2      1      
iter:  20  04:20:16  -5.96  -4.95  -616.029653    2      1      
iter:  21  04:22:33  -6.23  -4.97  -616.029646    2      1      
iter:  22  04:25:03  -6.57  -4.96  -616.029649    2      1      
iter:  23  04:27:32  -6.87  -4.94  -616.029640    2      1      
iter:  24  04:30:00  -7.04  -4.95  -616.029605    2      1      
iter:  25  04:32:30  -7.32  -4.92  -616.029750    2      1      
iter:  26  04:34:58  -6.04  -4.91  -616.029676    3      1      
iter:  27  04:37:26  -6.04  -4.94  -616.029681    3      1      
iter:  28  04:39:56  -6.17  -5.00  -616.029673    2      1      
iter:  29  04:42:24  -5.47  -5.01  -616.029700    2      1      
iter:  30  04:44:52  -6.46  -5.16  -616.029658    2      1      
iter:  31  04:47:22  -6.83  -5.22  -616.029773    2      1      
iter:  32  04:49:50  -6.24  -5.16  -616.029699    2      1      
iter:  33  04:52:19  -6.62  -5.34  -616.029670    2      1      
iter:  34  04:54:41  -6.24  -5.43  -616.029674    2      1      
iter:  35  04:57:05  -7.38  -5.49  -616.029674    2      1      
iter:  36  04:59:35  -7.23  -5.74  -616.029684    2      1      
iter:  37  05:02:04  -6.53  -5.81  -616.029661    2      1      
iter:  38  05:04:32  -7.48  -5.57  -616.029669    2      1      

Converged after 38 iterations.

Dipole moment: (-48.254513, -52.380408, -0.697747) |e|*Ang

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

Kinetic:       +662.589490
Potential:     -822.635742
External:        +0.000000
XC:            -487.380838
Entropy (-ST):   -0.521571
Local:          +31.658207
--------------------------
Free energy:   -616.290454
Extrapolated:  -616.029669

Fermi level: -7.39739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.56589    0.18746
  0   295     -7.51118    0.16828
  0   296     -7.30206    0.06183
  0   297     -6.24914    0.00000

  1   294     -7.56107    0.37204
  1   295     -7.54780    0.36363
  1   296     -7.36094    0.18216
  1   297     -6.02132    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00080    1.98073
  1 Ti   -0.00009    0.00486   -3.02245
  2 Ti    0.00009   -0.00128    3.24441
  3 O    -2.34216   -0.00034   -1.01940
  4 O     2.34191   -0.00034   -1.01937
  5 O    -0.00016   -0.00471    0.68097
  6 O    -0.00034    0.00385   -1.94692
  7 Ti    0.00350    0.00395    2.36089
  8 Ti   -0.00213    0.08384   -0.29148
  9 O    -0.66432    0.00322   -0.07981
 10 O     0.65837    0.01008   -0.09114
 11 O    -0.01017    0.02281   -1.24160
 12 O    -0.00002    0.00254    0.04475
 13 Ti   -0.00098   -0.02309   -0.08210
 14 Ti   -0.00134   -0.03733   -0.08549
 15 O     0.00196   -0.00375    0.00944
 16 O     0.00309    0.00898   -0.00136
 17 O     0.00944    0.02948    0.17317
 18 O     0.01482    0.03790    0.11570
 19 Ti    0.00422   -0.09470   -0.01281
 20 Ti    0.00658   -0.32590   -0.31313
 21 O    -0.12375    0.04346    0.04146
 22 O     0.12412    0.04555    0.02164
 23 O    -0.00909    0.09076   -0.02849
 24 O     0.00002    0.00200    1.97995
 25 Ti    0.00001   -0.00684   -3.00978
 26 Ti    0.00010   -0.00022    3.24258
 27 O    -2.34150    0.00086   -1.01883
 28 O     2.34123    0.00091   -1.01886
 29 O    -0.00081    0.00852    0.69271
 30 O    -0.00033    0.00435   -1.94545
 31 Ti    0.00236    0.01167    2.38216
 32 Ti   -0.00422   -0.02470   -0.28181
 33 O    -0.70699    0.02589   -0.04934
 34 O     0.70354    0.02268   -0.05617
 35 O    -0.01121    0.03561   -1.23589
 36 O     0.00072   -0.02162    0.06032
 37 Ti    0.00245    0.00524   -0.12645
 38 Ti    0.00018    0.01698   -0.06526
 39 O     0.01533   -0.01259    0.01363
 40 O    -0.00441   -0.00984    0.01323
 41 O    -0.00370   -0.04079    0.17253
 42 O    -0.00013   -0.03563    0.10586
 43 Ti   -0.00640   -0.11464   -0.03774
 44 Ti   -0.04363   -1.46364    1.86543
 45 O    -0.13339    0.33774   -0.16049
 46 O     0.11857    0.33489   -0.19077
 47 O    -0.00555    0.00317    0.08299
 48 O     0.00006   -0.00061    1.98207
 49 Ti   -0.00015   -0.00025   -3.01595
 50 Ti    0.00011    0.00221    3.24379
 51 O    -2.34106   -0.00039   -1.01861
 52 O     2.34079   -0.00035   -1.01852
 53 O    -0.00134    0.01575    0.70489
 54 O    -0.00039   -0.00069   -1.94639
 55 Ti    0.00564   -0.00954    2.38171
 56 Ti   -0.00521   -0.05301   -0.31996
 57 O    -0.71421    0.02915   -0.03808
 58 O     0.70734    0.02642   -0.05273
 59 O    -0.00860    0.04753   -1.24734
 60 O     0.00580   -0.00657    0.03340
 61 Ti   -0.00553    0.02244   -0.09908
 62 Ti   -0.00476    0.00049    0.00621
 63 O     0.01018   -0.02766    0.01279
 64 O    -0.00595   -0.01014    0.00173
 65 O     0.01316   -0.01633    0.14500
 66 O     0.00083   -0.02205    0.04659
 67 Ti    0.00506    0.23514   -0.06494
 68 Ti    0.01041    0.27680   -0.24312
 69 O    -0.33351   -0.42682    0.38425
 70 O     0.33923   -0.43652    0.38459
 71 O     0.00119   -0.08191   -0.05475
 72 N     0.01267    0.66151   -1.12775
 73 N     0.09269   -1.34597    1.37405
 74 O     0.02323    2.20275   -2.38746

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.257067    1.700823   24.764255    ( 0.0000,  0.0000,  0.0000)
  73 N      3.296068    0.831905   25.429348    ( 0.0000,  0.0000,  0.0000)
  74 O      3.239841    3.975386   23.693224    ( 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  05:10:53  -2.00   +inf  -616.032325    4      1      
iter:   2  05:13:23  -2.51  -3.35  -616.066435    3      1      
iter:   3  05:15:54  -2.80  -3.12  -616.046260    3      1      
iter:   4  05:18:23  -3.03  -3.75  -616.048227    2      1      
iter:   5  05:20:53  -3.18  -3.74  -616.047069    3      1      
iter:   6  05:23:26  -2.99  -3.84  -616.045723    4      1      
iter:   7  05:25:51  -3.25  -3.91  -616.044652    3      1      
iter:   8  05:28:14  -3.60  -3.82  -616.046131    3      1      
iter:   9  05:30:46  -3.90  -3.91  -616.046915    3      1      
iter:  10  05:33:16  -3.87  -4.03  -616.047853    3      1      
iter:  11  05:35:46  -3.60  -3.97  -616.047620    3      1      
iter:  12  05:38:18  -4.06  -4.07  -616.048550    2      1      
iter:  13  05:40:49  -4.37  -3.96  -616.048855    3      1      
iter:  14  05:43:18  -4.58  -3.92  -616.047771    3      1      
iter:  15  05:45:50  -4.65  -4.04  -616.047447    3      1      
iter:  16  05:48:19  -5.15  -4.10  -616.048459    2      1      
iter:  17  05:50:48  -4.81  -3.98  -616.047969    3      1      
iter:  18  05:53:20  -5.00  -4.08  -616.047681    2      1      
iter:  19  05:55:49  -5.43  -4.12  -616.048211    3      1      
iter:  20  05:58:06  -4.99  -4.08  -616.047190    3      1      
iter:  21  06:00:37  -5.31  -4.46  -616.046953    3      1      
iter:  22  06:03:06  -5.79  -4.69  -616.046892    2      1      
iter:  23  06:05:35  -6.08  -5.00  -616.046974    2      1      
iter:  24  06:08:06  -6.20  -5.04  -616.046849    2      1      
iter:  25  06:10:36  -6.55  -5.06  -616.046888    2      1      
iter:  26  06:13:04  -7.09  -5.17  -616.046929    2      1      
iter:  27  06:15:35  -7.31  -5.31  -616.046950    2      1      
iter:  28  06:18:04  -7.28  -5.33  -616.046847    2      1      
iter:  29  06:20:33  -7.62  -5.26  -616.046889    2      1      

Converged after 29 iterations.

Dipole moment: (-48.255508, -52.598880, -0.701314) |e|*Ang

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

Kinetic:       +662.019592
Potential:     -822.208449
External:        +0.000000
XC:            -487.259411
Entropy (-ST):   -0.521988
Local:          +31.662374
--------------------------
Free energy:   -616.307883
Extrapolated:  -616.046889

Fermi level: -7.40082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.57045    0.18779
  0   295     -7.51366    0.16790
  0   296     -7.30542    0.06180
  0   297     -6.25250    0.00000

  1   294     -7.56539    0.37258
  1   295     -7.55074    0.36331
  1   296     -7.36426    0.18204
  1   297     -6.02468    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00080    1.98034
  1 Ti   -0.00009    0.00487   -3.02281
  2 Ti    0.00009   -0.00128    3.24395
  3 O    -2.34208   -0.00033   -1.01960
  4 O     2.34183   -0.00034   -1.01957
  5 O    -0.00016   -0.00471    0.68103
  6 O    -0.00034    0.00386   -1.94678
  7 Ti    0.00349    0.00394    2.36096
  8 Ti   -0.00212    0.08381   -0.29133
  9 O    -0.66426    0.00321   -0.07977
 10 O     0.65831    0.01008   -0.09109
 11 O    -0.01018    0.02279   -1.24164
 12 O    -0.00002    0.00242    0.04478
 13 Ti   -0.00086   -0.02312   -0.08222
 14 Ti   -0.00136   -0.03721   -0.08402
 15 O     0.00216   -0.00403    0.00936
 16 O     0.00288    0.00863   -0.00153
 17 O     0.00960    0.02938    0.17381
 18 O     0.01444    0.03744    0.11465
 19 Ti    0.00412   -0.09343   -0.01109
 20 Ti    0.00455   -0.32703   -0.31982
 21 O    -0.12489    0.04439    0.04256
 22 O     0.12516    0.04673    0.02277
 23 O    -0.00921    0.09030   -0.02989
 24 O     0.00001    0.00201    1.97956
 25 Ti    0.00001   -0.00683   -3.01014
 26 Ti    0.00010   -0.00023    3.24211
 27 O    -2.34142    0.00086   -1.01903
 28 O     2.34115    0.00091   -1.01906
 29 O    -0.00081    0.00852    0.69276
 30 O    -0.00033    0.00434   -1.94532
 31 Ti    0.00235    0.01165    2.38219
 32 Ti   -0.00421   -0.02469   -0.28162
 33 O    -0.70692    0.02588   -0.04934
 34 O     0.70346    0.02266   -0.05616
 35 O    -0.01122    0.03563   -1.23593
 36 O     0.00072   -0.02156    0.06028
 37 Ti    0.00224    0.00533   -0.12649
 38 Ti    0.00022    0.01680   -0.06411
 39 O     0.01562   -0.01250    0.01348
 40 O    -0.00463   -0.00980    0.01307
 41 O    -0.00353   -0.04061    0.17237
 42 O    -0.00035   -0.03523    0.10497
 43 Ti   -0.00462   -0.11382   -0.03502
 44 Ti   -0.03304   -1.44708    1.90781
 45 O    -0.13819    0.33833   -0.15294
 46 O     0.12673    0.33736   -0.17673
 47 O    -0.00368    0.00344    0.08017
 48 O     0.00006   -0.00061    1.98169
 49 Ti   -0.00015   -0.00028   -3.01632
 50 Ti    0.00011    0.00221    3.24333
 51 O    -2.34098   -0.00039   -1.01881
 52 O     2.34071   -0.00035   -1.01873
 53 O    -0.00134    0.01575    0.70496
 54 O    -0.00039   -0.00068   -1.94624
 55 Ti    0.00564   -0.00951    2.38177
 56 Ti   -0.00520   -0.05300   -0.31983
 57 O    -0.71415    0.02916   -0.03805
 58 O     0.70728    0.02643   -0.05271
 59 O    -0.00859    0.04752   -1.24734
 60 O     0.00580   -0.00656    0.03350
 61 Ti   -0.00551    0.02226   -0.09927
 62 Ti   -0.00485    0.00053    0.00620
 63 O     0.01035   -0.02742    0.01271
 64 O    -0.00610   -0.00983    0.00161
 65 O     0.01312   -0.01634    0.14539
 66 O     0.00087   -0.02205    0.04641
 67 Ti    0.00488    0.23281   -0.06205
 68 Ti    0.01069    0.27709   -0.24079
 69 O    -0.33606   -0.42932    0.38030
 70 O     0.34078   -0.43804    0.38368
 71 O     0.00123   -0.08210   -0.05605
 72 N     0.00240    0.52040   -0.79319
 73 N     0.02157   -1.16857    1.03998
 74 O     0.02204    2.13166   -2.43561

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.256648    1.692992   24.795289    ( 0.0000,  0.0000,  0.0000)
  73 N      3.296533    0.792180   25.424690    ( 0.0000,  0.0000,  0.0000)
  74 O      3.245188    3.983190   23.697997    ( 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  06:26:45  -1.99   +inf  -616.062582    4      1      
iter:   2  06:29:17  -2.46  -3.01  -616.164356    4      1      
iter:   3  06:31:46  -2.77  -2.78  -616.074750    4      1      
iter:   4  06:34:16  -3.01  -3.40  -616.074945    3      1      
iter:   5  06:36:47  -3.21  -3.44  -616.076014    2      1      
iter:   6  06:39:16  -3.32  -3.44  -616.069570    4      1      
iter:   7  06:41:45  -3.09  -3.69  -616.064941    4      1      
iter:   8  06:44:17  -3.28  -3.78  -616.065996    3      1      
iter:   9  06:46:47  -3.58  -3.83  -616.066388    2      1      
iter:  10  06:49:16  -4.01  -3.90  -616.068899    3      1      
iter:  11  06:51:47  -3.84  -3.87  -616.067963    3      1      
iter:  12  06:54:10  -3.84  -4.00  -616.067904    3      1      
iter:  13  06:56:34  -4.27  -4.09  -616.065724    3      1      
iter:  14  06:59:06  -4.63  -3.97  -616.067662    3      1      
iter:  15  07:01:36  -5.34  -4.34  -616.067339    3      1      
iter:  16  07:04:05  -5.19  -4.47  -616.067426    3      1      
iter:  17  07:06:36  -5.66  -4.58  -616.067123    3      1      
iter:  18  07:09:05  -5.75  -4.57  -616.067248    2      1      
iter:  19  07:11:34  -5.70  -4.78  -616.067237    3      1      
iter:  20  07:14:04  -6.04  -4.82  -616.067252    2      1      
iter:  21  07:16:32  -6.50  -4.91  -616.067305    2      1      
iter:  22  07:19:01  -6.80  -4.99  -616.067227    2      1      
iter:  23  07:21:22  -6.64  -4.97  -616.067349    3      1      
iter:  24  07:23:49  -6.38  -5.22  -616.067303    3      1      
iter:  25  07:26:19  -7.08  -5.29  -616.067303    2      1      
iter:  26  07:28:48  -7.15  -5.36  -616.067317    2      1      
iter:  27  07:31:16  -7.38  -5.48  -616.067321    2      1      
iter:  28  07:33:45  -7.71  -5.61  -616.067315    2      1      

Converged after 28 iterations.

Dipole moment: (-48.256557, -52.852183, -0.705291) |e|*Ang

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

Kinetic:       +661.018088
Potential:     -821.427609
External:        +0.000000
XC:            -487.055538
Entropy (-ST):   -0.522257
Local:          +31.658872
--------------------------
Free energy:   -616.328444
Extrapolated:  -616.067315

Fermi level: -7.40442

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.57492    0.18804
  0   295     -7.51642    0.16755
  0   296     -7.30892    0.06175
  0   297     -6.25606    0.00000

  1   294     -7.56971    0.37302
  1   295     -7.55377    0.36294
  1   296     -7.36771    0.18189
  1   297     -6.02824    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00080    1.98083
  1 Ti   -0.00009    0.00489   -3.02248
  2 Ti    0.00009   -0.00128    3.24413
  3 O    -2.34211   -0.00034   -1.01936
  4 O     2.34185   -0.00034   -1.01932
  5 O    -0.00016   -0.00472    0.68103
  6 O    -0.00034    0.00386   -1.94689
  7 Ti    0.00349    0.00391    2.36079
  8 Ti   -0.00211    0.08383   -0.29139
  9 O    -0.66429    0.00320   -0.07980
 10 O     0.65833    0.01007   -0.09112
 11 O    -0.01017    0.02277   -1.24184
 12 O    -0.00001    0.00239    0.04470
 13 Ti   -0.00075   -0.02291   -0.08229
 14 Ti   -0.00137   -0.03689   -0.08232
 15 O     0.00245   -0.00431    0.00935
 16 O     0.00260    0.00827   -0.00163
 17 O     0.00981    0.02944    0.17468
 18 O     0.01406    0.03696    0.11312
 19 Ti    0.00397   -0.09205   -0.00928
 20 Ti    0.00264   -0.32806   -0.32728
 21 O    -0.12620    0.04518    0.04269
 22 O     0.12630    0.04768    0.02296
 23 O    -0.00945    0.09005   -0.03118
 24 O     0.00002    0.00201    1.98005
 25 Ti    0.00001   -0.00683   -3.00979
 26 Ti    0.00010   -0.00023    3.24230
 27 O    -2.34144    0.00086   -1.01879
 28 O     2.34117    0.00091   -1.01882
 29 O    -0.00081    0.00853    0.69276
 30 O    -0.00033    0.00434   -1.94542
 31 Ti    0.00236    0.01166    2.38202
 32 Ti   -0.00421   -0.02469   -0.28171
 33 O    -0.70695    0.02588   -0.04937
 34 O     0.70349    0.02267   -0.05619
 35 O    -0.01123    0.03564   -1.23618
 36 O     0.00072   -0.02151    0.06027
 37 Ti    0.00204    0.00551   -0.12622
 38 Ti    0.00024    0.01640   -0.06271
 39 O     0.01603   -0.01241    0.01341
 40 O    -0.00499   -0.00976    0.01304
 41 O    -0.00336   -0.04036    0.17276
 42 O    -0.00061   -0.03490    0.10404
 43 Ti   -0.00310   -0.11200   -0.03233
 44 Ti   -0.02228   -1.43000    1.94706
 45 O    -0.14397    0.34071   -0.14548
 46 O     0.13576    0.34121   -0.16366
 47 O    -0.00210    0.00371    0.07777
 48 O     0.00006   -0.00061    1.98218
 49 Ti   -0.00015   -0.00029   -3.01598
 50 Ti    0.00011    0.00221    3.24352
 51 O    -2.34101   -0.00039   -1.01857
 52 O     2.34074   -0.00035   -1.01848
 53 O    -0.00134    0.01575    0.70497
 54 O    -0.00039   -0.00068   -1.94635
 55 Ti    0.00564   -0.00950    2.38159
 56 Ti   -0.00520   -0.05302   -0.31996
 57 O    -0.71419    0.02918   -0.03809
 58 O     0.70732    0.02644   -0.05273
 59 O    -0.00858    0.04753   -1.24748
 60 O     0.00579   -0.00656    0.03343
 61 Ti   -0.00547    0.02174   -0.09917
 62 Ti   -0.00494    0.00055    0.00605
 63 O     0.01066   -0.02715    0.01273
 64 O    -0.00641   -0.00950    0.00160
 65 O     0.01309   -0.01657    0.14598
 66 O     0.00091   -0.02200    0.04580
 67 Ti    0.00448    0.22946   -0.05879
 68 Ti    0.01107    0.27753   -0.23932
 69 O    -0.33980   -0.43325    0.37635
 70 O     0.34367   -0.44102    0.38263
 71 O     0.00125   -0.08262   -0.05709
 72 N    -0.01495    0.06476   -0.30723
 73 N     0.03410   -0.77962    0.59292
 74 O     0.03912    2.06982   -2.48857

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.256221    1.685007   24.826349    ( 0.0000,  0.0000,  0.0000)
  73 N      3.297111    0.752450   25.420082    ( 0.0000,  0.0000,  0.0000)
  74 O      3.250553    3.990983   23.702810    ( 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  07:40:07  -1.97   +inf  -616.104087    5      1      
iter:   2  07:42:39  -2.41  -2.83  -616.276155    4      1      
iter:   3  07:45:08  -2.75  -2.65  -616.110093    5      1      
iter:   4  07:47:38  -3.00  -3.14  -616.100944    3      1      
iter:   5  07:49:58  -3.20  -3.28  -616.100349    3      1      
iter:   6  07:52:27  -3.39  -3.31  -616.103234    3      1      
iter:   7  07:54:55  -3.29  -3.27  -616.085010    4      1      
iter:   8  07:57:27  -2.71  -3.40  -616.114452    3      1      
iter:   9  07:59:57  -3.56  -3.20  -616.097293    2      1      
iter:  10  08:02:26  -3.07  -3.48  -616.099871    4      1      
iter:  11  08:04:58  -3.35  -3.42  -616.098555    4      1      
iter:  12  08:07:28  -2.54  -3.30  -616.086720    3      1      
iter:  13  08:09:57  -3.38  -3.73  -616.085748    3      1      
iter:  14  08:12:27  -3.82  -3.81  -616.086134    3      1      
iter:  15  08:14:56  -3.01  -3.85  -616.090235    3      1      
iter:  16  08:17:20  -3.69  -3.66  -616.089716    3      1      
iter:  17  08:19:52  -3.09  -3.67  -616.086526    3      1      
iter:  18  08:22:22  -4.12  -4.07  -616.085959    3      1      
iter:  19  08:24:50  -4.07  -4.17  -616.086604    3      1      
iter:  20  08:27:21  -4.05  -4.06  -616.086066    3      1      
iter:  21  08:29:49  -3.69  -4.11  -616.086128    3      1      
iter:  22  08:32:16  -4.55  -4.19  -616.085778    3      1      
iter:  23  08:34:47  -3.75  -4.20  -616.085743    3      1      
iter:  24  08:37:15  -4.46  -4.31  -616.085422    3      1      
iter:  25  08:39:43  -3.99  -4.54  -616.085761    3      1      
iter:  26  08:42:04  -5.19  -4.46  -616.085638    3      1      
iter:  27  08:44:29  -4.63  -4.75  -616.085697    3      1      
iter:  28  08:46:58  -5.86  -4.86  -616.085669    2      1      
iter:  29  08:49:26  -5.56  -4.98  -616.085767    2      1      
iter:  30  08:51:55  -6.09  -4.93  -616.085683    2      1      
iter:  31  08:54:25  -5.52  -4.98  -616.085753    2      1      
iter:  32  08:56:54  -6.52  -5.09  -616.085748    2      1      
iter:  33  08:59:23  -5.82  -5.14  -616.085696    2      1      
iter:  34  09:01:53  -5.43  -5.13  -616.085665    3      1      
iter:  35  09:04:22  -6.57  -5.29  -616.085676    2      1      
iter:  36  09:06:49  -6.24  -5.51  -616.085670    2      1      
iter:  37  09:09:10  -6.65  -5.61  -616.085687    2      1      
iter:  38  09:11:39  -7.49  -5.67  -616.085683    2      1      

Converged after 38 iterations.

Dipole moment: (-48.257576, -53.145470, -0.709759) |e|*Ang

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

Kinetic:       +659.694599
Potential:     -820.380596
External:        +0.000000
XC:            -486.788803
Entropy (-ST):   -0.522588
Local:          +31.650410
--------------------------
Free energy:   -616.346977
Extrapolated:  -616.085683

Fermi level: -7.40856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.58000    0.18831
  0   295     -7.51971    0.16720
  0   296     -7.31300    0.06173
  0   297     -6.26017    0.00000

  1   294     -7.57468    0.37351
  1   295     -7.55732    0.36254
  1   296     -7.37176    0.18179
  1   297     -6.03235    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00080    1.98096
  1 Ti   -0.00009    0.00490   -3.02247
  2 Ti    0.00009   -0.00128    3.24401
  3 O    -2.34210   -0.00034   -1.01937
  4 O     2.34184   -0.00034   -1.01934
  5 O    -0.00016   -0.00472    0.68101
  6 O    -0.00034    0.00386   -1.94697
  7 Ti    0.00349    0.00390    2.36091
  8 Ti   -0.00211    0.08382   -0.29116
  9 O    -0.66431    0.00319   -0.07983
 10 O     0.65836    0.01006   -0.09115
 11 O    -0.01017    0.02276   -1.24194
 12 O    -0.00001    0.00230    0.04458
 13 Ti   -0.00063   -0.02271   -0.08221
 14 Ti   -0.00138   -0.03665   -0.08064
 15 O     0.00264   -0.00459    0.00924
 16 O     0.00240    0.00792   -0.00182
 17 O     0.00999    0.02927    0.17528
 18 O     0.01371    0.03641    0.11158
 19 Ti    0.00382   -0.09069   -0.00799
 20 Ti    0.00072   -0.32996   -0.33386
 21 O    -0.12716    0.04569    0.04204
 22 O     0.12709    0.04838    0.02236
 23 O    -0.00962    0.08991   -0.03353
 24 O     0.00002    0.00201    1.98018
 25 Ti    0.00001   -0.00682   -3.00977
 26 Ti    0.00010   -0.00023    3.24218
 27 O    -2.34144    0.00086   -1.01881
 28 O     2.34117    0.00090   -1.01883
 29 O    -0.00081    0.00854    0.69275
 30 O    -0.00033    0.00434   -1.94550
 31 Ti    0.00236    0.01170    2.38217
 32 Ti   -0.00420   -0.02470   -0.28148
 33 O    -0.70695    0.02588   -0.04941
 34 O     0.70349    0.02266   -0.05623
 35 O    -0.01123    0.03565   -1.23628
 36 O     0.00072   -0.02145    0.06010
 37 Ti    0.00184    0.00515   -0.12645
 38 Ti    0.00026    0.01604   -0.06173
 39 O     0.01625   -0.01231    0.01314
 40 O    -0.00517   -0.00970    0.01279
 41 O    -0.00321   -0.04010    0.17255
 42 O    -0.00085   -0.03453    0.10260
 43 Ti   -0.00151   -0.11137   -0.03026
 44 Ti   -0.01138   -1.41339    1.98725
 45 O    -0.14930    0.34318   -0.13914
 46 O     0.14427    0.34510   -0.15166
 47 O    -0.00047    0.00415    0.07459
 48 O     0.00006   -0.00061    1.98232
 49 Ti   -0.00015   -0.00032   -3.01597
 50 Ti    0.00011    0.00221    3.24340
 51 O    -2.34100   -0.00039   -1.01859
 52 O     2.34073   -0.00035   -1.01850
 53 O    -0.00134    0.01575    0.70495
 54 O    -0.00039   -0.00068   -1.94643
 55 Ti    0.00564   -0.00953    2.38173
 56 Ti   -0.00520   -0.05301   -0.31982
 57 O    -0.71420    0.02918   -0.03812
 58 O     0.70733    0.02645   -0.05277
 59 O    -0.00858    0.04752   -1.24754
 60 O     0.00578   -0.00655    0.03337
 61 Ti   -0.00544    0.02175   -0.09967
 62 Ti   -0.00503    0.00065    0.00603
 63 O     0.01080   -0.02693    0.01254
 64 O    -0.00655   -0.00923    0.00139
 65 O     0.01306   -0.01660    0.14635
 66 O     0.00095   -0.02192    0.04522
 67 Ti    0.00410    0.22732   -0.05610
 68 Ti    0.01145    0.27913   -0.23802
 69 O    -0.34309   -0.43699    0.37174
 70 O     0.34613   -0.44385    0.38103
 71 O     0.00130   -0.08336   -0.05896
 72 N     0.02043   -0.62697    0.25751
 73 N    -0.00468    0.03248    0.03993
 74 O     0.02035    2.00088   -2.56365

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.256494    1.680877   24.858567    ( 0.0000,  0.0000,  0.0000)
  73 N      3.293350    0.712971   25.414861    ( 0.0000,  0.0000,  0.0000)
  74 O      3.255242    3.999092   23.705274    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:17:59  -1.92   +inf  -616.174689    5      1      
iter:   2  09:20:29  -2.31  -2.67  -616.394550    4      1      
iter:   3  09:23:00  -2.70  -2.57  -616.152538    5      1      
iter:   4  09:25:32  -2.95  -2.95  -616.126405    4      1      
iter:   5  09:28:02  -3.13  -3.11  -616.113981    4      1      
iter:   6  09:30:32  -3.13  -3.26  -616.122661    3      1      
iter:   7  09:33:05  -2.83  -3.13  -616.098590    5      1      
iter:   8  09:35:30  -3.46  -3.60  -616.094323    3      1      
iter:   9  09:37:54  -3.70  -3.70  -616.095316    3      1      
iter:  10  09:40:26  -3.42  -3.71  -616.096583    3      1      
iter:  11  09:42:56  -3.71  -3.62  -616.097263    3      1      
iter:  12  09:45:26  -4.29  -3.59  -616.096489    3      1      
iter:  13  09:47:57  -3.72  -3.70  -616.098361    3      1      
iter:  14  09:50:27  -3.68  -3.74  -616.095934    4      1      
iter:  15  09:52:56  -3.68  -3.70  -616.096946    3      1      
iter:  16  09:55:27  -4.76  -3.68  -616.096431    3      1      
iter:  17  09:57:55  -4.45  -3.75  -616.097280    3      1      
iter:  18  10:00:24  -4.03  -3.81  -616.096585    4      1      
iter:  19  10:02:46  -4.10  -3.95  -616.097071    3      1      
iter:  20  10:05:11  -4.51  -3.90  -616.094270    3      1      
iter:  21  10:07:43  -4.44  -3.75  -616.096068    4      1      
iter:  22  10:10:12  -4.03  -4.09  -616.096645    3      1      
iter:  23  10:12:41  -4.50  -4.13  -616.095710    3      1      
iter:  24  10:15:13  -5.34  -4.23  -616.096169    3      1      
iter:  25  10:17:42  -4.68  -4.27  -616.095703    3      1      
iter:  26  10:20:12  -5.60  -4.40  -616.095632    3      1      
iter:  27  10:22:41  -5.38  -4.48  -616.095788    2      1      
iter:  28  10:25:12  -5.38  -4.54  -616.095654    2      1      
iter:  29  10:27:43  -6.23  -4.59  -616.096068    3      1      
iter:  30  10:30:14  -6.35  -4.58  -616.095840    3      1      
iter:  31  10:32:44  -6.30  -4.78  -616.095746    3      1      
iter:  32  10:35:06  -6.27  -4.86  -616.095866    2      1      
iter:  33  10:37:36  -6.09  -4.88  -616.095771    2      1      
iter:  34  10:40:07  -6.97  -5.14  -616.095764    2      1      
iter:  35  10:42:37  -6.98  -5.12  -616.095750    2      1      
iter:  36  10:45:10  -6.86  -5.13  -616.095777    2      1      
iter:  37  10:47:13  -7.02  -5.36  -616.095767    2      1      
iter:  38  10:49:16  -7.37  -5.37  -616.095756    2      1      
iter:  39  10:51:18  -7.18  -5.29  -616.095734    2      1      
iter:  40  10:53:20  -7.70  -5.28  -616.095756    2      1      

Converged after 40 iterations.

Dipole moment: (-48.258280, -53.482016, -0.715343) |e|*Ang

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

Kinetic:       +657.899201
Potential:     -818.955955
External:        +0.000000
XC:            -486.422551
Entropy (-ST):   -0.522863
Local:          +31.644980
--------------------------
Free energy:   -616.357188
Extrapolated:  -616.095756

Fermi level: -7.41378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.58689    0.18879
  0   295     -7.52357    0.16664
  0   296     -7.31784    0.06156
  0   297     -6.26529    0.00000

  1   294     -7.58146    0.37443
  1   295     -7.56185    0.36208
  1   296     -7.37652    0.18130
  1   297     -6.03747    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00079    1.98089
  1 Ti   -0.00009    0.00491   -3.02226
  2 Ti    0.00009   -0.00128    3.24434
  3 O    -2.34206   -0.00033   -1.01923
  4 O     2.34180   -0.00034   -1.01920
  5 O    -0.00016   -0.00472    0.68099
  6 O    -0.00034    0.00386   -1.94704
  7 Ti    0.00348    0.00388    2.36052
  8 Ti   -0.00210    0.08383   -0.29090
  9 O    -0.66424    0.00319   -0.07997
 10 O     0.65829    0.01006   -0.09129
 11 O    -0.01017    0.02273   -1.24200
 12 O    -0.00001    0.00226    0.04426
 13 Ti   -0.00053   -0.02262   -0.08170
 14 Ti   -0.00139   -0.03642   -0.07880
 15 O     0.00277   -0.00481    0.00913
 16 O     0.00226    0.00763   -0.00200
 17 O     0.01015    0.02917    0.17454
 18 O     0.01340    0.03582    0.10926
 19 Ti    0.00367   -0.08964   -0.00492
 20 Ti   -0.00085   -0.32868   -0.33786
 21 O    -0.12709    0.04650    0.04166
 22 O     0.12689    0.04940    0.02208
 23 O    -0.00964    0.08948   -0.03427
 24 O     0.00002    0.00201    1.98011
 25 Ti    0.00001   -0.00681   -3.00954
 26 Ti    0.00010   -0.00023    3.24251
 27 O    -2.34140    0.00086   -1.01867
 28 O     2.34112    0.00090   -1.01869
 29 O    -0.00081    0.00854    0.69270
 30 O    -0.00033    0.00434   -1.94558
 31 Ti    0.00236    0.01171    2.38178
 32 Ti   -0.00420   -0.02469   -0.28117
 33 O    -0.70688    0.02588   -0.04956
 34 O     0.70342    0.02266   -0.05637
 35 O    -0.01124    0.03567   -1.23635
 36 O     0.00072   -0.02142    0.05973
 37 Ti    0.00168    0.00547   -0.12553
 38 Ti    0.00028    0.01576   -0.06017
 39 O     0.01643   -0.01221    0.01304
 40 O    -0.00532   -0.00964    0.01270
 41 O    -0.00307   -0.03995    0.17151
 42 O    -0.00103   -0.03425    0.10056
 43 Ti   -0.00018   -0.10925   -0.02648
 44 Ti   -0.00140   -1.39166    2.00560
 45 O    -0.15123    0.34093   -0.13470
 46 O     0.14869    0.34373   -0.14246
 47 O     0.00103    0.00409    0.07211
 48 O     0.00006   -0.00061    1.98226
 49 Ti   -0.00015   -0.00034   -3.01574
 50 Ti    0.00011    0.00220    3.24373
 51 O    -2.34096   -0.00039   -1.01844
 52 O     2.34069   -0.00035   -1.01836
 53 O    -0.00134    0.01575    0.70493
 54 O    -0.00039   -0.00068   -1.94651
 55 Ti    0.00564   -0.00952    2.38134
 56 Ti   -0.00519   -0.05303   -0.31960
 57 O    -0.71414    0.02919   -0.03827
 58 O     0.70727    0.02646   -0.05291
 59 O    -0.00857    0.04753   -1.24756
 60 O     0.00578   -0.00657    0.03304
 61 Ti   -0.00540    0.02123   -0.09890
 62 Ti   -0.00510    0.00067    0.00643
 63 O     0.01090   -0.02672    0.01249
 64 O    -0.00665   -0.00897    0.00131
 65 O     0.01303   -0.01663    0.14529
 66 O     0.00099   -0.02160    0.04365
 67 Ti    0.00374    0.22396   -0.05188
 68 Ti    0.01181    0.27672   -0.23399
 69 O    -0.34269   -0.43578    0.36630
 70 O     0.34507   -0.44190    0.37825
 71 O     0.00136   -0.08336   -0.05947
 72 N     0.05733   -1.83384    0.96492
 73 N    -0.05208    1.34751   -0.71074
 74 O     0.01181    1.95615   -2.56786

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.259042    1.679433   24.883757    ( 0.0000,  0.0000,  0.0000)
  73 N      3.283449    0.679353   25.416536    ( 0.0000,  0.0000,  0.0000)
  74 O      3.258276    4.008275   23.704505    ( 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  10:58:30  -2.04   +inf  -616.256782    6      1      
iter:   2  11:00:32  -2.38  -2.57  -616.437087    4      1      
iter:   3  11:02:34  -2.85  -2.54  -616.164401    5      1      
iter:   4  11:04:58  -3.13  -2.87  -616.127981    4      1      
iter:   5  11:07:32  -3.25  -3.02  -616.094529    4      1      
iter:   6  11:10:06  -3.46  -3.33  -616.121674    3      1      
iter:   7  11:12:40  -3.09  -3.05  -616.083689    5      1      
iter:   8  11:15:13  -3.43  -3.49  -616.074128    4      1      
iter:   9  11:17:46  -3.82  -3.47  -616.080668    3      1      
iter:  10  11:20:19  -3.93  -3.70  -616.079171    3      1      
iter:  11  11:22:52  -4.00  -3.84  -616.078419    3      1      
iter:  12  11:25:25  -4.02  -3.86  -616.077461    4      1      
iter:  13  11:27:59  -4.45  -3.88  -616.077593    3      1      
iter:  14  11:30:32  -4.59  -3.97  -616.077411    2      1      
iter:  15  11:33:05  -4.88  -3.99  -616.077362    2      1      
iter:  16  11:35:39  -5.22  -4.00  -616.076835    3      1      
iter:  17  11:38:12  -4.88  -4.04  -616.077482    2      1      
iter:  18  11:40:44  -4.72  -4.12  -616.077563    3      1      
iter:  19  11:43:16  -5.32  -4.23  -616.077108    3      1      
iter:  20  11:45:49  -5.77  -4.35  -616.077407    3      1      
iter:  21  11:48:22  -5.58  -4.39  -616.077145    3      1      
iter:  22  11:50:44  -5.50  -4.49  -616.077092    3      1      
iter:  23  11:53:16  -6.01  -4.64  -616.077165    2      1      
iter:  24  11:55:50  -5.63  -4.82  -616.077029    3      1      
iter:  25  11:58:23  -6.24  -4.95  -616.077106    2      1      
iter:  26  12:00:55  -7.02  -5.04  -616.077109    2      1      
iter:  27  12:03:28  -6.18  -5.07  -616.077185    3      1      
iter:  28  12:06:02  -6.13  -5.03  -616.077160    3      1      
iter:  29  12:08:35  -6.60  -5.25  -616.077146    2      1      
iter:  30  12:11:08  -7.14  -5.31  -616.077120    2      1      
iter:  31  12:13:41  -8.25  -5.44  -616.077153    2      1      

Converged after 31 iterations.

Dipole moment: (-48.258412, -53.806542, -0.721962) |e|*Ang

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

Kinetic:       +655.526068
Potential:     -817.065731
External:        +0.000000
XC:            -485.923670
Entropy (-ST):   -0.522902
Local:          +31.647632
--------------------------
Free energy:   -616.338604
Extrapolated:  -616.077153

Fermi level: -7.41991

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.59540    0.18946
  0   295     -7.52775    0.16582
  0   296     -7.32308    0.06116
  0   297     -6.27145    0.00000

  1   294     -7.58983    0.37575
  1   295     -7.56724    0.36158
  1   296     -7.38166    0.18023
  1   297     -6.04363    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00079    1.98130
  1 Ti   -0.00009    0.00492   -3.02212
  2 Ti    0.00009   -0.00127    3.24369
  3 O    -2.34204   -0.00033   -1.01923
  4 O     2.34178   -0.00034   -1.01920
  5 O    -0.00016   -0.00473    0.68106
  6 O    -0.00034    0.00385   -1.94680
  7 Ti    0.00348    0.00389    2.36096
  8 Ti   -0.00210    0.08391   -0.29027
  9 O    -0.66407    0.00318   -0.07988
 10 O     0.65812    0.01005   -0.09119
 11 O    -0.01017    0.02272   -1.24209
 12 O     0.00000    0.00239    0.04329
 13 Ti   -0.00046   -0.02257   -0.07968
 14 Ti   -0.00140   -0.03603   -0.07646
 15 O     0.00273   -0.00499    0.00880
 16 O     0.00229    0.00741   -0.00237
 17 O     0.01027    0.02868    0.17080
 18 O     0.01317    0.03496    0.10599
 19 Ti    0.00350   -0.08840   -0.00318
 20 Ti   -0.00183   -0.32280   -0.33574
 21 O    -0.12548    0.04689    0.04134
 22 O     0.12520    0.04999    0.02185
 23 O    -0.00951    0.08812   -0.03694
 24 O     0.00002    0.00201    1.98052
 25 Ti    0.00001   -0.00681   -3.00937
 26 Ti    0.00010   -0.00023    3.24187
 27 O    -2.34138    0.00086   -1.01867
 28 O     2.34111    0.00090   -1.01869
 29 O    -0.00081    0.00855    0.69273
 30 O    -0.00033    0.00434   -1.94534
 31 Ti    0.00236    0.01176    2.38230
 32 Ti   -0.00420   -0.02471   -0.28037
 33 O    -0.70669    0.02586   -0.04944
 34 O     0.70323    0.02264   -0.05626
 35 O    -0.01124    0.03566   -1.23645
 36 O     0.00072   -0.02142    0.05836
 37 Ti    0.00158    0.00554   -0.12311
 38 Ti    0.00030    0.01549   -0.05782
 39 O     0.01633   -0.01212    0.01266
 40 O    -0.00520   -0.00958    0.01234
 41 O    -0.00298   -0.03982    0.16804
 42 O    -0.00115   -0.03393    0.09694
 43 Ti    0.00063   -0.10641   -0.02385
 44 Ti    0.00529   -1.36261    1.99485
 45 O    -0.14834    0.33207   -0.13285
 46 O     0.14726    0.33496   -0.13764
 47 O     0.00199    0.00400    0.06717
 48 O     0.00006   -0.00061    1.98267
 49 Ti   -0.00015   -0.00035   -3.01558
 50 Ti    0.00011    0.00220    3.24308
 51 O    -2.34094   -0.00039   -1.01845
 52 O     2.34067   -0.00034   -1.01836
 53 O    -0.00135    0.01576    0.70502
 54 O    -0.00039   -0.00067   -1.94627
 55 Ti    0.00565   -0.00958    2.38184
 56 Ti   -0.00519   -0.05309   -0.31906
 57 O    -0.71396    0.02921   -0.03816
 58 O     0.70709    0.02647   -0.05281
 59 O    -0.00857    0.04750   -1.24766
 60 O     0.00577   -0.00670    0.03213
 61 Ti   -0.00537    0.02105   -0.09659
 62 Ti   -0.00514    0.00047    0.00777
 63 O     0.01072   -0.02656    0.01218
 64 O    -0.00648   -0.00877    0.00099
 65 O     0.01303   -0.01637    0.14131
 66 O     0.00100   -0.02083    0.04082
 67 Ti    0.00339    0.21941   -0.04925
 68 Ti    0.01206    0.26931   -0.22663
 69 O    -0.33706   -0.42661    0.35974
 70 O     0.33909   -0.43220    0.37344
 71 O     0.00135   -0.08202   -0.06151
 72 N     0.07613   -3.57045    1.85198
 73 N    -0.06251    3.12525   -1.61269
 74 O    -0.00645    1.87670   -2.53680

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.264545    1.677338   24.879561    ( 0.0000,  0.0000,  0.0000)
  73 N      3.270839    0.678608   25.434088    ( 0.0000,  0.0000,  0.0000)
  74 O      3.255880    4.015225   23.698597    ( 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  12:20:02  -2.54   +inf  -616.089566    5      1      
iter:   2  12:22:35  -2.87  -2.91  -616.219523    4      1      
iter:   3  12:25:09  -3.31  -2.71  -616.096189    4      1      
iter:   4  12:27:42  -3.56  -3.17  -616.083345    3      1      
iter:   5  12:30:14  -3.67  -3.37  -616.073843    4      1      
iter:   6  12:32:47  -3.63  -3.62  -616.078125    4      1      
iter:   7  12:35:21  -3.68  -3.52  -616.070925    4      1      
iter:   8  12:37:54  -3.97  -3.90  -616.069677    3      1      
iter:   9  12:40:27  -4.23  -3.98  -616.070885    3      1      
iter:  10  12:43:00  -4.34  -4.02  -616.068780    3      1      
iter:  11  12:45:32  -4.63  -3.97  -616.070226    3      1      
iter:  12  12:47:55  -4.78  -4.18  -616.069980    3      1      
iter:  13  12:50:28  -4.97  -4.23  -616.070099    2      1      
iter:  14  12:53:01  -5.35  -4.25  -616.069708    3      1      
iter:  15  12:55:34  -4.95  -4.30  -616.070089    3      1      
iter:  16  12:58:07  -5.61  -4.57  -616.070127    3      1      
iter:  17  13:00:39  -5.93  -4.58  -616.070021    2      1      
iter:  18  13:03:12  -5.32  -4.59  -616.069697    3      1      
iter:  19  13:05:44  -5.73  -4.45  -616.069735    3      1      
iter:  20  13:08:16  -6.02  -4.43  -616.069939    3      1      
iter:  21  13:10:50  -5.39  -4.61  -616.069977    3      1      
iter:  22  13:13:23  -4.90  -4.47  -616.070082    3      1      
iter:  23  13:15:56  -5.64  -4.64  -616.069987    3      1      
iter:  24  13:18:28  -6.38  -4.82  -616.069802    2      1      
iter:  25  13:20:50  -5.61  -4.78  -616.070132    3      1      
iter:  26  13:23:23  -6.22  -4.91  -616.069982    2      1      
iter:  27  13:25:56  -7.10  -5.22  -616.069964    2      1      
iter:  28  13:28:28  -6.01  -5.19  -616.069973    2      1      
iter:  29  13:31:00  -6.70  -5.04  -616.069970    3      1      
iter:  30  13:33:33  -7.59  -5.27  -616.069969    2      1      

Converged after 30 iterations.

Dipole moment: (-48.257242, -53.809843, -0.727174) |e|*Ang

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

Kinetic:       +654.621742
Potential:     -816.345604
External:        +0.000000
XC:            -485.729172
Entropy (-ST):   -0.522736
Local:          +31.644434
--------------------------
Free energy:   -616.331337
Extrapolated:  -616.069969

Fermi level: -7.42478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.60140    0.18977
  0   295     -7.53053    0.16493
  0   296     -7.32664    0.06058
  0   297     -6.27611    0.00000

  1   294     -7.59739    0.37730
  1   295     -7.57162    0.36125
  1   296     -7.38512    0.17872
  1   297     -6.04830    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00079    1.98154
  1 Ti   -0.00009    0.00492   -3.02172
  2 Ti    0.00009   -0.00128    3.24400
  3 O    -2.34192   -0.00033   -1.01898
  4 O     2.34166   -0.00034   -1.01895
  5 O    -0.00016   -0.00474    0.68056
  6 O    -0.00034    0.00384   -1.94703
  7 Ti    0.00348    0.00386    2.36058
  8 Ti   -0.00210    0.08392   -0.28944
  9 O    -0.66390    0.00318   -0.08001
 10 O     0.65796    0.01005   -0.09133
 11 O    -0.01017    0.02268   -1.24209
 12 O     0.00001    0.00244    0.04187
 13 Ti   -0.00050   -0.02261   -0.07673
 14 Ti   -0.00139   -0.03603   -0.07416
 15 O     0.00255   -0.00503    0.00854
 16 O     0.00247    0.00739   -0.00259
 17 O     0.01022    0.02795    0.16484
 18 O     0.01328    0.03369    0.10226
 19 Ti    0.00355   -0.08778   -0.00368
 20 Ti   -0.00109   -0.30997   -0.32860
 21 O    -0.12137    0.04655    0.03954
 22 O     0.12114    0.04966    0.02016
 23 O    -0.00910    0.08533   -0.03701
 24 O     0.00002    0.00201    1.98076
 25 Ti    0.00001   -0.00679   -3.00896
 26 Ti    0.00010   -0.00023    3.24218
 27 O    -2.34126    0.00086   -1.01842
 28 O     2.34099    0.00090   -1.01845
 29 O    -0.00081    0.00855    0.69215
 30 O    -0.00033    0.00434   -1.94558
 31 Ti    0.00236    0.01175    2.38186
 32 Ti   -0.00420   -0.02468   -0.27938
 33 O    -0.70652    0.02583   -0.04961
 34 O     0.70306    0.02261   -0.05642
 35 O    -0.01123    0.03566   -1.23651
 36 O     0.00073   -0.02142    0.05641
 37 Ti    0.00166    0.00595   -0.11924
 38 Ti    0.00029    0.01542   -0.05538
 39 O     0.01593   -0.01211    0.01250
 40 O    -0.00484   -0.00955    0.01216
 41 O    -0.00305   -0.03986    0.16238
 42 O    -0.00105   -0.03387    0.09263
 43 Ti    0.00004   -0.10113   -0.02243
 44 Ti    0.00062   -1.33378    1.93218
 45 O    -0.13842    0.31646   -0.13872
 46 O     0.13588    0.31799   -0.14598
 47 O     0.00130    0.00379    0.06322
 48 O     0.00006   -0.00060    1.98292
 49 Ti   -0.00015   -0.00036   -3.01517
 50 Ti    0.00011    0.00220    3.24340
 51 O    -2.34082   -0.00039   -1.01820
 52 O     2.34055   -0.00034   -1.01811
 53 O    -0.00135    0.01577    0.70452
 54 O    -0.00039   -0.00066   -1.94650
 55 Ti    0.00564   -0.00953    2.38143
 56 Ti   -0.00519   -0.05311   -0.31824
 57 O    -0.71380    0.02925   -0.03832
 58 O     0.70693    0.02651   -0.05297
 59 O    -0.00857    0.04751   -1.24765
 60 O     0.00578   -0.00676    0.03075
 61 Ti   -0.00535    0.02068   -0.09287
 62 Ti   -0.00510    0.00047    0.00995
 63 O     0.01036   -0.02651    0.01194
 64 O    -0.00615   -0.00875    0.00075
 65 O     0.01305   -0.01575    0.13509
 66 O     0.00099   -0.01938    0.03691
 67 Ti    0.00348    0.21310   -0.04805
 68 Ti    0.01185    0.25547   -0.22052
 69 O    -0.32419   -0.40801    0.35216
 70 O     0.32670   -0.41377    0.36447
 71 O     0.00134   -0.07918   -0.06082
 72 N    -0.00596   -4.38834    2.36287
 73 N    -0.03092    3.95624   -2.11775
 74 O    -0.01256    1.83303   -2.46078

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.272085    1.673930   24.852953    ( 0.0000,  0.0000,  0.0000)
  73 N      3.259133    0.695091   25.468603    ( 0.0000,  0.0000,  0.0000)
  74 O      3.249837    4.023300   23.691053    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:40:07  -1.85   +inf  -616.120928    5      1      
iter:   2  13:42:40  -2.24  -2.65  -616.327608    4      1      
iter:   3  13:45:14  -2.61  -2.56  -616.095984    5      1      
iter:   4  13:47:48  -2.84  -2.90  -616.063806    4      1      
iter:   5  13:50:22  -2.92  -3.09  -616.033667    4      1      
iter:   6  13:52:52  -3.14  -3.28  -616.056641    4      1      
iter:   7  13:55:18  -3.12  -3.17  -616.033029    5      1      
iter:   8  13:57:52  -3.21  -3.59  -616.023473    4      1      
iter:   9  14:00:26  -3.53  -3.42  -616.029460    3      1      
iter:  10  14:02:59  -3.83  -3.82  -616.028557    3      1      
iter:  11  14:05:33  -4.04  -3.87  -616.029487    3      1      
iter:  12  14:08:06  -4.20  -3.88  -616.029251    3      1      
iter:  13  14:10:40  -4.36  -3.90  -616.029794    3      1      
iter:  14  14:13:13  -4.44  -3.83  -616.029890    3      1      
iter:  15  14:15:46  -4.69  -3.96  -616.029532    3      1      
iter:  16  14:18:19  -4.73  -4.05  -616.028373    3      1      
iter:  17  14:20:48  -4.93  -4.25  -616.030142    3      1      
iter:  18  14:23:14  -5.22  -4.09  -616.029214    3      1      
iter:  19  14:25:46  -5.50  -4.42  -616.029342    2      1      
iter:  20  14:28:19  -5.54  -4.38  -616.029134    3      1      
iter:  21  14:30:52  -5.58  -4.57  -616.028823    2      1      
iter:  22  14:33:25  -5.96  -4.63  -616.029093    3      1      
iter:  23  14:35:58  -6.15  -4.80  -616.028899    2      1      
iter:  24  14:38:31  -6.37  -4.82  -616.028947    2      1      
iter:  25  14:41:05  -6.37  -4.99  -616.028854    2      1      
iter:  26  14:43:38  -6.58  -4.96  -616.029030    2      1      
iter:  27  14:46:11  -6.90  -5.10  -616.028996    2      1      
iter:  28  14:48:36  -7.23  -5.46  -616.028997    2      1      
iter:  29  14:51:10  -7.40  -5.49  -616.028998    2      1      

Converged after 29 iterations.

Dipole moment: (-48.255243, -53.636520, -0.733229) |e|*Ang

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

Kinetic:       +653.164121
Potential:     -815.154642
External:        +0.000000
XC:            -485.413007
Entropy (-ST):   -0.522433
Local:          +31.635746
--------------------------
Free energy:   -616.290214
Extrapolated:  -616.028998

Fermi level: -7.43046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.60695    0.18974
  0   295     -7.53376    0.16389
  0   296     -7.33076    0.05990
  0   297     -6.28172    0.00000

  1   294     -7.60587    0.37888
  1   295     -7.57692    0.36099
  1   296     -7.38914    0.17695
  1   297     -6.05390    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00079    1.98080
  1 Ti   -0.00009    0.00491   -3.02203
  2 Ti    0.00009   -0.00127    3.24336
  3 O    -2.34185   -0.00033   -1.01941
  4 O     2.34160   -0.00034   -1.01938
  5 O    -0.00016   -0.00475    0.68016
  6 O    -0.00034    0.00383   -1.94696
  7 Ti    0.00349    0.00386    2.36054
  8 Ti   -0.00211    0.08401   -0.28857
  9 O    -0.66365    0.00317   -0.08015
 10 O     0.65770    0.01004   -0.09147
 11 O    -0.01017    0.02266   -1.24212
 12 O     0.00001    0.00261    0.03992
 13 Ti   -0.00062   -0.02245   -0.07341
 14 Ti   -0.00137   -0.03583   -0.07195
 15 O     0.00208   -0.00507    0.00799
 16 O     0.00294    0.00741   -0.00306
 17 O     0.01006    0.02725    0.15618
 18 O     0.01360    0.03245    0.09745
 19 Ti    0.00356   -0.08654    0.00029
 20 Ti    0.00099   -0.29400   -0.31102
 21 O    -0.11678    0.04566    0.04250
 22 O     0.11673    0.04864    0.02320
 23 O    -0.00868    0.08129   -0.03306
 24 O     0.00002    0.00201    1.98001
 25 Ti    0.00001   -0.00678   -3.00923
 26 Ti    0.00010   -0.00023    3.24155
 27 O    -2.34120    0.00086   -1.01885
 28 O     2.34092    0.00090   -1.01888
 29 O    -0.00081    0.00855    0.69164
 30 O    -0.00033    0.00434   -1.94552
 31 Ti    0.00236    0.01180    2.38187
 32 Ti   -0.00421   -0.02468   -0.27824
 33 O    -0.70625    0.02580   -0.04974
 34 O     0.70279    0.02258   -0.05656
 35 O    -0.01122    0.03565   -1.23656
 36 O     0.00073   -0.02142    0.05370
 37 Ti    0.00189    0.00628   -0.11460
 38 Ti    0.00026    0.01533   -0.05298
 39 O     0.01529   -0.01211    0.01210
 40 O    -0.00426   -0.00950    0.01175
 41 O    -0.00320   -0.03971    0.15535
 42 O    -0.00087   -0.03357    0.08703
 43 Ti   -0.00176   -0.09687   -0.01774
 44 Ti   -0.01127   -1.29903    1.84962
 45 O    -0.12687    0.29731   -0.14118
 46 O     0.12105    0.29648   -0.15471
 47 O    -0.00074    0.00329    0.06327
 48 O     0.00006   -0.00060    1.98218
 49 Ti   -0.00015   -0.00037   -3.01544
 50 Ti    0.00011    0.00220    3.24276
 51 O    -2.34076   -0.00039   -1.01863
 52 O     2.34049   -0.00034   -1.01854
 53 O    -0.00135    0.01578    0.70413
 54 O    -0.00039   -0.00065   -1.94644
 55 Ti    0.00564   -0.00959    2.38144
 56 Ti   -0.00520   -0.05319   -0.31741
 57 O    -0.71354    0.02927   -0.03846
 58 O     0.70667    0.02653   -0.05311
 59 O    -0.00857    0.04749   -1.24770
 60 O     0.00579   -0.00691    0.02891
 61 Ti   -0.00534    0.02013   -0.08853
 62 Ti   -0.00500    0.00027    0.01213
 63 O     0.00976   -0.02640    0.01155
 64 O    -0.00558   -0.00872    0.00039
 65 O     0.01310   -0.01531    0.12697
 66 O     0.00095   -0.01810    0.03195
 67 Ti    0.00373    0.20706   -0.04434
 68 Ti    0.01139    0.23975   -0.20929
 69 O    -0.30858   -0.38437    0.34772
 70 O     0.31209   -0.39068    0.35636
 71 O     0.00128   -0.07472   -0.05541
 72 N    -0.04406   -5.45790    3.33843
 73 N     0.03924    5.04705   -3.09667
 74 O     0.01839    1.77000   -2.32281

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.277769    1.669819   24.823544    ( 0.0000,  0.0000,  0.0000)
  73 N      3.252576    0.722996   25.496502    ( 0.0000,  0.0000,  0.0000)
  74 O      3.243224    4.030002   23.684112    ( 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  14:57:41  -1.88   +inf  -616.003940    4      1      
iter:   2  15:00:14  -2.34  -3.20  -616.053092    3      1      
iter:   3  15:02:48  -2.62  -2.99  -616.026248    3      1      
iter:   4  15:05:21  -2.80  -3.38  -616.022718    3      1      
iter:   5  15:07:55  -2.90  -3.56  -616.026172    3      1      
iter:   6  15:10:28  -3.00  -3.51  -616.024620    4      1      
iter:   7  15:13:02  -3.10  -3.67  -616.022602    4      1      
iter:   8  15:15:36  -3.49  -3.85  -616.022466    3      1      
iter:   9  15:17:59  -3.73  -3.92  -616.022778    2      1      
iter:  10  15:20:31  -3.68  -3.92  -616.023832    3      1      
iter:  11  15:23:05  -4.01  -3.86  -616.022553    2      1      
iter:  12  15:25:38  -3.79  -3.99  -616.023652    3      1      
iter:  13  15:28:12  -4.35  -3.86  -616.023316    3      1      
iter:  14  15:30:44  -4.50  -3.90  -616.022327    3      1      
iter:  15  15:33:17  -4.08  -3.96  -616.022530    3      1      
iter:  16  15:35:51  -4.27  -4.03  -616.021864    3      1      
iter:  17  15:38:25  -4.33  -4.11  -616.022990    3      1      
iter:  18  15:40:59  -4.19  -4.19  -616.022257    3      1      
iter:  19  15:43:22  -5.16  -4.43  -616.021831    2      1      
iter:  20  15:45:56  -5.48  -4.38  -616.021768    3      1      
iter:  21  15:48:29  -6.00  -4.40  -616.022644    2      1      
iter:  22  15:51:01  -5.39  -4.59  -616.022167    3      1      
iter:  23  15:53:34  -6.26  -4.77  -616.022193    2      1      
iter:  24  15:56:07  -6.37  -4.92  -616.022190    2      1      
iter:  25  15:58:39  -6.94  -5.02  -616.022263    2      1      
iter:  26  16:01:11  -6.58  -5.13  -616.022260    2      1      
iter:  27  16:03:44  -7.20  -5.21  -616.022248    2      1      
iter:  28  16:06:06  -7.03  -5.28  -616.022230    2      1      
iter:  29  16:08:38  -7.56  -5.40  -616.022186    2      1      

Converged after 29 iterations.

Dipole moment: (-48.253231, -53.375596, -0.737599) |e|*Ang

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

Kinetic:       +652.894113
Potential:     -814.939935
External:        +0.000000
XC:            -485.349466
Entropy (-ST):   -0.522196
Local:          +31.634201
--------------------------
Free energy:   -616.283283
Extrapolated:  -616.022186

Fermi level: -7.43469

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.61096    0.18968
  0   295     -7.53585    0.16296
  0   296     -7.33359    0.05929
  0   297     -6.28570    0.00000

  1   294     -7.61279    0.38037
  1   295     -7.58077    0.36073
  1   296     -7.39189    0.17538
  1   297     -6.05788    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00078    1.98049
  1 Ti   -0.00009    0.00491   -3.02171
  2 Ti    0.00009   -0.00128    3.24322
  3 O    -2.34171   -0.00033   -1.01932
  4 O     2.34145   -0.00034   -1.01929
  5 O    -0.00016   -0.00476    0.67974
  6 O    -0.00034    0.00382   -1.94695
  7 Ti    0.00349    0.00386    2.36033
  8 Ti   -0.00212    0.08401   -0.28748
  9 O    -0.66341    0.00318   -0.08016
 10 O     0.65745    0.01005   -0.09149
 11 O    -0.01016    0.02262   -1.24212
 12 O     0.00002    0.00274    0.03814
 13 Ti   -0.00075   -0.02231   -0.07032
 14 Ti   -0.00135   -0.03578   -0.07023
 15 O     0.00173   -0.00513    0.00738
 16 O     0.00329    0.00742   -0.00357
 17 O     0.00986    0.02643    0.14904
 18 O     0.01397    0.03115    0.09362
 19 Ti    0.00363   -0.08552    0.00044
 20 Ti    0.00335   -0.27895   -0.29645
 21 O    -0.11237    0.04462    0.04210
 22 O     0.11250    0.04744    0.02295
 23 O    -0.00815    0.07790   -0.03052
 24 O     0.00002    0.00201    1.97968
 25 Ti    0.00001   -0.00677   -3.00890
 26 Ti    0.00010   -0.00023    3.24140
 27 O    -2.34105    0.00085   -1.01876
 28 O     2.34077    0.00090   -1.01879
 29 O    -0.00081    0.00855    0.69113
 30 O    -0.00033    0.00433   -1.94552
 31 Ti    0.00236    0.01172    2.38161
 32 Ti   -0.00421   -0.02467   -0.27696
 33 O    -0.70602    0.02576   -0.04980
 34 O     0.70256    0.02254   -0.05661
 35 O    -0.01121    0.03564   -1.23662
 36 O     0.00074   -0.02139    0.05134
 37 Ti    0.00213    0.00650   -0.11034
 38 Ti    0.00023    0.01529   -0.05080
 39 O     0.01464   -0.01209    0.01163
 40 O    -0.00368   -0.00942    0.01127
 41 O    -0.00338   -0.03961    0.14902
 42 O    -0.00064   -0.03335    0.08247
 43 Ti   -0.00364   -0.09166   -0.01604
 44 Ti   -0.02400   -1.26840    1.76563
 45 O    -0.11656    0.28078   -0.14586
 46 O     0.10714    0.27780   -0.16620
 47 O    -0.00291    0.00307    0.06113
 48 O     0.00006   -0.00059    1.98186
 49 Ti   -0.00015   -0.00038   -3.01512
 50 Ti    0.00011    0.00221    3.24262
 51 O    -2.34061   -0.00038   -1.01854
 52 O     2.34034   -0.00034   -1.01846
 53 O    -0.00135    0.01579    0.70373
 54 O    -0.00039   -0.00064   -1.94643
 55 Ti    0.00564   -0.00951    2.38118
 56 Ti   -0.00521   -0.05318   -0.31634
 57 O    -0.71331    0.02931   -0.03852
 58 O     0.70644    0.02657   -0.05317
 59 O    -0.00858    0.04750   -1.24771
 60 O     0.00580   -0.00704    0.02724
 61 Ti   -0.00532    0.01971   -0.08462
 62 Ti   -0.00489    0.00019    0.01386
 63 O     0.00919   -0.02634    0.01104
 64 O    -0.00505   -0.00873   -0.00007
 65 O     0.01315   -0.01469    0.12037
 66 O     0.00090   -0.01670    0.02794
 67 Ti    0.00415    0.20042   -0.04330
 68 Ti    0.01089    0.22532   -0.20199
 69 O    -0.29419   -0.36322    0.34224
 70 O     0.29877   -0.37020    0.34675
 71 O     0.00128   -0.07135   -0.05211
 72 N    -0.12867   -5.69886    3.89887
 73 N     0.15768    5.28724   -3.63930
 74 O     0.01928    1.73114   -2.19766

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          OTi       Ti            
            O   O Ti  O           
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   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      3.281434    1.666155   24.793067    ( 0.0000,  0.0000,  0.0000)
  73 N      3.252411    0.754892   25.520639    ( 0.0000,  0.0000,  0.0000)
  74 O      3.236327    4.036276   23.678366    ( 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  16:15:10  -1.92   +inf  -615.996355    4      1      
iter:   2  16:17:44  -2.37  -3.34  -616.025541    2      1      
iter:   3  16:20:16  -2.63  -3.17  -616.016076    3      1      
iter:   4  16:22:51  -2.83  -3.47  -616.017060    3      1      
iter:   5  16:25:25  -2.86  -3.52  -616.017245    3      1      
iter:   6  16:27:59  -3.04  -3.62  -616.015684    3      1      
iter:   7  16:30:21  -3.13  -3.81  -616.014148    3      1      
iter:   8  16:32:56  -3.38  -4.01  -616.014010    3      1      
iter:   9  16:35:29  -3.66  -3.92  -616.014607    3      1      
iter:  10  16:38:03  -3.70  -4.08  -616.015384    3      1      
iter:  11  16:40:37  -4.09  -4.12  -616.015254    3      1      
iter:  12  16:43:11  -4.30  -4.23  -616.016143    3      1      
iter:  13  16:45:44  -4.20  -4.12  -616.014939    3      1      
iter:  14  16:48:17  -4.71  -4.33  -616.015321    3      1      
iter:  15  16:50:50  -5.04  -4.41  -616.015175    3      1      
iter:  16  16:53:23  -5.10  -4.35  -616.015211    3      1      
iter:  17  16:55:47  -5.07  -4.34  -616.015763    3      1      
iter:  18  16:58:19  -4.70  -4.23  -616.015458    2      1      
iter:  19  17:00:51  -5.17  -4.52  -616.015012    3      1      
iter:  20  17:03:24  -5.14  -4.52  -616.015455    3      1      
iter:  21  17:05:57  -5.66  -4.85  -616.015312    3      1      
iter:  22  17:08:30  -5.47  -5.02  -616.015360    2      1      
iter:  23  17:11:04  -5.86  -4.89  -616.015373    2      1      
iter:  24  17:13:37  -6.27  -4.88  -616.015325    3      1      
iter:  25  17:16:10  -6.58  -4.93  -616.015283    2      1      
iter:  26  17:18:43  -6.88  -4.89  -616.015370    2      1      
iter:  27  17:21:13  -6.87  -4.99  -616.015300    2      1      
iter:  28  17:23:39  -7.28  -4.91  -616.015326    2      1      
iter:  29  17:26:12  -6.35  -4.98  -616.015393    2      1      
iter:  30  17:28:45  -6.30  -5.06  -616.015356    3      1      
iter:  31  17:31:18  -6.35  -5.08  -616.015263    2      1      
iter:  32  17:33:51  -6.02  -4.88  -616.015420    2      1      
iter:  33  17:36:23  -6.75  -5.17  -616.015369    2      1      
iter:  34  17:38:55  -7.29  -5.36  -616.015399    2      1      
iter:  35  17:41:27  -7.70  -5.43  -616.015374    2      1      

Converged after 35 iterations.

Dipole moment: (-48.251373, -53.109877, -0.742671) |e|*Ang

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

Kinetic:       +652.703330
Potential:     -814.791380
External:        +0.000000
XC:            -485.301163
Entropy (-ST):   -0.521847
Local:          +31.634762
--------------------------
Free energy:   -616.276298
Extrapolated:  -616.015374

Fermi level: -7.43921

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.61549    0.18968
  0   295     -7.53844    0.16212
  0   296     -7.33687    0.05875
  0   297     -6.29024    0.00000

  1   294     -7.61953    0.38157
  1   295     -7.58485    0.36043
  1   296     -7.39509    0.17398
  1   297     -6.06242    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00077    1.98105
  1 Ti   -0.00009    0.00491   -3.02114
  2 Ti    0.00009   -0.00127    3.24345
  3 O    -2.34171   -0.00033   -1.01916
  4 O     2.34145   -0.00034   -1.01913
  5 O    -0.00016   -0.00477    0.67945
  6 O    -0.00034    0.00382   -1.94704
  7 Ti    0.00350    0.00384    2.36024
  8 Ti   -0.00213    0.08409   -0.28661
  9 O    -0.66328    0.00317   -0.08027
 10 O     0.65732    0.01004   -0.09160
 11 O    -0.01017    0.02259   -1.24210
 12 O     0.00003    0.00288    0.03663
 13 Ti   -0.00089   -0.02203   -0.06719
 14 Ti   -0.00133   -0.03580   -0.06782
 15 O     0.00133   -0.00523    0.00724
 16 O     0.00368    0.00741   -0.00361
 17 O     0.00964    0.02578    0.14255
 18 O     0.01442    0.02994    0.09007
 19 Ti    0.00375   -0.08425   -0.00052
 20 Ti    0.00594   -0.26591   -0.28231
 21 O    -0.10772    0.04331    0.04042
 22 O     0.10805    0.04596    0.02142
 23 O    -0.00768    0.07543   -0.03011
 24 O     0.00002    0.00201    1.98025
 25 Ti    0.00001   -0.00675   -3.00829
 26 Ti    0.00010   -0.00023    3.24167
 27 O    -2.34105    0.00085   -1.01860
 28 O     2.34078    0.00089   -1.01863
 29 O    -0.00081    0.00855    0.69079
 30 O    -0.00033    0.00434   -1.94562
 31 Ti    0.00235    0.01184    2.38154
 32 Ti   -0.00422   -0.02466   -0.27595
 33 O    -0.70586    0.02575   -0.04991
 34 O     0.70240    0.02253   -0.05673
 35 O    -0.01120    0.03565   -1.23663
 36 O     0.00074   -0.02135    0.04932
 37 Ti    0.00239    0.00645   -0.10635
 38 Ti    0.00019    0.01518   -0.04868
 39 O     0.01408   -0.01206    0.01152
 40 O    -0.00320   -0.00933    0.01114
 41 O    -0.00358   -0.03948    0.14337
 42 O    -0.00036   -0.03316    0.07831
 43 Ti   -0.00569   -0.08772   -0.01471
 44 Ti   -0.03721   -1.24101    1.69006
 45 O    -0.10810    0.26715   -0.14885
 46 O     0.09496    0.26238   -0.17605
 47 O    -0.00511    0.00298    0.05913
 48 O     0.00006   -0.00059    1.98242
 49 Ti   -0.00015   -0.00040   -3.01451
 50 Ti    0.00011    0.00220    3.24285
 51 O    -2.34062   -0.00038   -1.01838
 52 O     2.34034   -0.00034   -1.01829
 53 O    -0.00134    0.01580    0.70346
 54 O    -0.00039   -0.00064   -1.94652
 55 Ti    0.00564   -0.00962    2.38111
 56 Ti   -0.00522   -0.05326   -0.31551
 57 O    -0.71316    0.02932   -0.03862
 58 O     0.70628    0.02659   -0.05328
 59 O    -0.00859    0.04750   -1.24768
 60 O     0.00581   -0.00721    0.02585
 61 Ti   -0.00531    0.01940   -0.08112
 62 Ti   -0.00478    0.00027    0.01603
 63 O     0.00870   -0.02627    0.01090
 64 O    -0.00459   -0.00873   -0.00019
 65 O     0.01319   -0.01425    0.11456
 66 O     0.00086   -0.01548    0.02426
 67 Ti    0.00476    0.19484   -0.04239
 68 Ti    0.01030    0.21392   -0.19648
 69 O    -0.28135   -0.34491    0.33758
 70 O     0.28697   -0.35270    0.33769
 71 O     0.00130   -0.06896   -0.05056
 72 N    -0.16085   -5.84963    4.39132
 73 N     0.18311    5.33390   -4.16628
 74 O    -0.00234    1.70604   -2.12727

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          OTi       Ti            
            O   O Ti  O           
        OTi   O     O             
          O                       
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   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      3.284093    1.660135   24.764359    ( 0.0000,  0.0000,  0.0000)
  73 N      3.256459    0.788703   25.541624    ( 0.0000,  0.0000,  0.0000)
  74 O      3.228055    4.045614   23.672588    ( 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  17:47:47  -1.96   +inf  -616.026578    3      1      
iter:   2  17:50:21  -2.39  -3.23  -616.029519    3      1      
iter:   3  17:52:55  -2.65  -2.96  -616.034334    3      1      
iter:   4  17:55:29  -2.86  -3.48  -616.031889    3      1      
iter:   5  17:58:01  -2.96  -3.70  -616.031899    3      1      
iter:   6  18:00:34  -2.93  -3.81  -616.032890    3      1      
iter:   7  18:03:08  -3.27  -3.87  -616.032659    3      1      
iter:   8  18:05:42  -3.42  -3.98  -616.032121    3      1      
iter:   9  18:08:14  -3.65  -3.98  -616.032227    2      1      
iter:  10  18:10:37  -3.81  -3.96  -616.032707    2      1      
iter:  11  18:13:11  -3.99  -4.02  -616.034532    3      1      
iter:  12  18:15:45  -3.97  -3.97  -616.032956    3      1      
iter:  13  18:18:18  -3.88  -4.08  -616.034116    3      1      
iter:  14  18:20:52  -4.59  -4.14  -616.034320    3      1      
iter:  15  18:23:25  -4.50  -4.12  -616.034849    2      1      
iter:  16  18:25:58  -5.01  -4.07  -616.032816    3      1      
iter:  17  18:28:30  -5.20  -4.26  -616.033415    3      1      
iter:  18  18:31:03  -5.68  -4.56  -616.033483    2      1      
iter:  19  18:33:33  -5.61  -4.63  -616.033417    2      1      
iter:  20  18:35:59  -5.96  -4.68  -616.033534    2      1      
iter:  21  18:38:31  -5.39  -4.75  -616.033403    2      1      
iter:  22  18:41:04  -5.97  -4.79  -616.033584    2      1      
iter:  23  18:43:36  -6.45  -4.97  -616.033544    2      1      
iter:  24  18:46:09  -6.44  -5.02  -616.033554    2      1      
iter:  25  18:48:42  -6.03  -5.07  -616.033502    2      1      
iter:  26  18:51:14  -6.82  -5.16  -616.033479    2      1      
iter:  27  18:53:48  -6.47  -5.27  -616.033531    2      1      
iter:  28  18:56:21  -7.49  -5.46  -616.033518    2      1      

Converged after 28 iterations.

Dipole moment: (-48.249332, -52.863248, -0.749039) |e|*Ang

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

Kinetic:       +652.894946
Potential:     -814.961241
External:        +0.000000
XC:            -485.343366
Entropy (-ST):   -0.521602
Local:          +31.636943
--------------------------
Free energy:   -616.294319
Extrapolated:  -616.033518

Fermi level: -7.44525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.62134    0.18963
  0   295     -7.54201    0.16103
  0   296     -7.34143    0.05811
  0   297     -6.29612    0.00000

  1   294     -7.62862    0.38320
  1   295     -7.59022    0.35998
  1   296     -7.39957    0.17233
  1   297     -6.06831    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00077    1.98077
  1 Ti   -0.00009    0.00491   -3.02106
  2 Ti    0.00009   -0.00127    3.24308
  3 O    -2.34157   -0.00033   -1.01933
  4 O     2.34132   -0.00034   -1.01930
  5 O    -0.00016   -0.00478    0.67896
  6 O    -0.00034    0.00381   -1.94716
  7 Ti    0.00351    0.00384    2.36016
  8 Ti   -0.00214    0.08415   -0.28558
  9 O    -0.66306    0.00317   -0.08047
 10 O     0.65710    0.01004   -0.09181
 11 O    -0.01016    0.02256   -1.24209
 12 O     0.00003    0.00298    0.03486
 13 Ti   -0.00107   -0.02160   -0.06386
 14 Ti   -0.00130   -0.03561   -0.06507
 15 O     0.00104   -0.00540    0.00679
 16 O     0.00398    0.00733   -0.00394
 17 O     0.00935    0.02502    0.13460
 18 O     0.01496    0.02846    0.08557
 19 Ti    0.00400   -0.08313   -0.00005
 20 Ti    0.00885   -0.25031   -0.26542
 21 O    -0.10303    0.04186    0.04054
 22 O     0.10362    0.04423    0.02167
 23 O    -0.00712    0.07190   -0.02816
 24 O     0.00002    0.00201    1.97997
 25 Ti    0.00001   -0.00674   -3.00818
 26 Ti    0.00011   -0.00023    3.24130
 27 O    -2.34092    0.00085   -1.01877
 28 O     2.34064    0.00089   -1.01880
 29 O    -0.00081    0.00855    0.69021
 30 O    -0.00033    0.00433   -1.94573
 31 Ti    0.00235    0.01186    2.38146
 32 Ti   -0.00422   -0.02466   -0.27472
 33 O    -0.70563    0.02571   -0.05012
 34 O     0.70217    0.02250   -0.05694
 35 O    -0.01118    0.03563   -1.23671
 36 O     0.00074   -0.02130    0.04692
 37 Ti    0.00269    0.00636   -0.10157
 38 Ti    0.00016    0.01497   -0.04593
 39 O     0.01354   -0.01206    0.01128
 40 O    -0.00274   -0.00925    0.01086
 41 O    -0.00386   -0.03915    0.13726
 42 O    -0.00003   -0.03262    0.07346
 43 Ti   -0.00801   -0.08210   -0.01286
 44 Ti   -0.05302   -1.20271    1.60617
 45 O    -0.10001    0.25193   -0.14964
 46 O     0.08270    0.24538   -0.18518
 47 O    -0.00799    0.00297    0.05651
 48 O     0.00006   -0.00058    1.98214
 49 Ti   -0.00015   -0.00041   -3.01440
 50 Ti    0.00011    0.00219    3.24248
 51 O    -2.34048   -0.00038   -1.01855
 52 O     2.34020   -0.00034   -1.01847
 53 O    -0.00134    0.01581    0.70298
 54 O    -0.00039   -0.00063   -1.94663
 55 Ti    0.00563   -0.00963    2.38103
 56 Ti   -0.00523   -0.05330   -0.31454
 57 O    -0.71294    0.02935   -0.03886
 58 O     0.70606    0.02662   -0.05351
 59 O    -0.00859    0.04750   -1.24768
 60 O     0.00582   -0.00735    0.02423
 61 Ti   -0.00530    0.01891   -0.07693
 62 Ti   -0.00464    0.00022    0.01803
 63 O     0.00822   -0.02608    0.01067
 64 O    -0.00415   -0.00863   -0.00037
 65 O     0.01324   -0.01386    0.10771
 66 O     0.00080   -0.01424    0.02013
 67 Ti    0.00557    0.18746   -0.04047
 68 Ti    0.00943    0.19992   -0.18720
 69 O    -0.26742   -0.32448    0.33249
 70 O     0.27432   -0.33314    0.32692
 71 O     0.00127   -0.06566   -0.04737
 72 N    -0.13980   -5.66954    4.73459
 73 N     0.17351    5.18237   -4.56297
 74 O     0.04866    1.60185   -1.96160

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          OTi       Ti            
                O Ti  O           
        OTi O O     O             
          O                       
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   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      3.286813    1.650797   24.742365    ( 0.0000,  0.0000,  0.0000)
  73 N      3.264181    0.819258   25.559824    ( 0.0000,  0.0000,  0.0000)
  74 O      3.219793    4.061527   23.666601    ( 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  19:02:43  -2.03   +inf  -616.156175    3      1      
iter:   2  19:05:18  -2.37  -2.78  -616.225231    4      1      
iter:   3  19:07:51  -2.70  -2.58  -616.107272    4      1      
iter:   4  19:10:25  -2.94  -3.11  -616.087017    4      1      
iter:   5  19:12:59  -3.05  -3.43  -616.083183    3      1      
iter:   6  19:15:32  -3.11  -3.74  -616.094254    4      1      
iter:   7  19:18:05  -3.18  -3.31  -616.093851    3      1      
iter:   8  19:20:38  -3.34  -3.39  -616.085791    3      1      
iter:   9  19:23:12  -3.58  -4.11  -616.086307    2      1      
iter:  10  19:25:34  -3.19  -4.14  -616.088196    3      1      
iter:  11  19:28:07  -3.89  -3.82  -616.085446    3      1      
iter:  12  19:30:40  -3.90  -3.95  -616.088091    3      1      
iter:  13  19:33:13  -3.64  -3.86  -616.088627    3      1      
iter:  14  19:35:46  -3.56  -3.83  -616.089585    3      1      
iter:  15  19:38:19  -3.91  -3.76  -616.087672    3      1      
iter:  16  19:40:51  -2.93  -3.86  -616.087806    3      1      
iter:  17  19:43:22  -3.81  -4.04  -616.087886    3      1      
iter:  18  19:45:54  -4.52  -4.17  -616.086415    3      1      
iter:  19  19:48:23  -5.16  -4.28  -616.086723    2      1      
iter:  20  19:50:49  -5.27  -4.41  -616.086712    2      1      
iter:  21  19:53:21  -4.51  -4.36  -616.087240    3      1      
iter:  22  19:55:53  -5.42  -4.43  -616.086828    3      1      
iter:  23  19:58:24  -5.71  -4.68  -616.087146    3      1      
iter:  24  20:00:57  -6.08  -4.64  -616.087014    2      1      
iter:  25  20:03:30  -5.22  -4.74  -616.087145    3      1      
iter:  26  20:06:01  -6.00  -4.58  -616.087048    2      1      
iter:  27  20:08:34  -5.63  -4.67  -616.087080    2      1      
iter:  28  20:11:06  -6.53  -4.60  -616.087089    2      1      
iter:  29  20:13:38  -6.35  -4.63  -616.086956    2      1      
iter:  30  20:16:00  -5.25  -4.71  -616.086807    3      1      
iter:  31  20:18:33  -5.47  -4.80  -616.086985    3      1      
iter:  32  20:21:05  -5.30  -4.83  -616.086939    2      1      
iter:  33  20:23:38  -6.27  -4.80  -616.086931    2      1      
iter:  34  20:26:10  -6.28  -4.89  -616.086875    2      1      
iter:  35  20:28:43  -6.55  -4.98  -616.086899    2      1      
iter:  36  20:31:14  -5.85  -4.93  -616.086949    2      1      
iter:  37  20:33:46  -6.40  -5.02  -616.086916    2      1      
iter:  38  20:36:17  -7.08  -5.10  -616.086935    2      1      
iter:  39  20:38:40  -5.83  -5.13  -616.086856    2      1      
iter:  40  20:41:13  -5.81  -5.14  -616.086841    2      1      
iter:  41  20:43:45  -6.07  -5.47  -616.086843    2      1      
iter:  42  20:46:18  -7.00  -5.43  -616.086868    2      1      
iter:  43  20:48:51  -7.96  -5.64  -616.086868    2      1      

Converged after 43 iterations.

Dipole moment: (-48.247261, -52.668521, -0.758532) |e|*Ang

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

Kinetic:       +653.571612
Potential:     -815.536615
External:        +0.000000
XC:            -485.497417
Entropy (-ST):   -0.521297
Local:          +31.636200
--------------------------
Free energy:   -616.347517
Extrapolated:  -616.086868

Fermi level: -7.45411

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.63000    0.18957
  0   295     -7.54725    0.15941
  0   296     -7.34832    0.05727
  0   297     -6.30482    0.00000

  1   294     -7.64104    0.38506
  1   295     -7.59799    0.35923
  1   296     -7.40633    0.17012
  1   297     -6.07701    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00076    1.98068
  1 Ti   -0.00009    0.00492   -3.02056
  2 Ti    0.00009   -0.00127    3.24290
  3 O    -2.34150   -0.00033   -1.01918
  4 O     2.34125   -0.00034   -1.01915
  5 O    -0.00016   -0.00479    0.67850
  6 O    -0.00034    0.00380   -1.94722
  7 Ti    0.00351    0.00380    2.35969
  8 Ti   -0.00215    0.08422   -0.28433
  9 O    -0.66278    0.00316   -0.08057
 10 O     0.65681    0.01002   -0.09192
 11 O    -0.01017    0.02251   -1.24220
 12 O     0.00004    0.00307    0.03234
 13 Ti   -0.00122   -0.02108   -0.05945
 14 Ti   -0.00131   -0.03525   -0.06089
 15 O     0.00065   -0.00583    0.00610
 16 O     0.00436    0.00699   -0.00450
 17 O     0.00912    0.02386    0.12437
 18 O     0.01542    0.02626    0.07925
 19 Ti    0.00421   -0.08009    0.00172
 20 Ti    0.01190   -0.22973   -0.24574
 21 O    -0.09701    0.04034    0.04044
 22 O     0.09788    0.04237    0.02167
 23 O    -0.00675    0.06686   -0.02430
 24 O     0.00002    0.00202    1.97988
 25 Ti    0.00002   -0.00672   -3.00763
 26 Ti    0.00011   -0.00023    3.24112
 27 O    -2.34085    0.00085   -1.01862
 28 O     2.34057    0.00089   -1.01865
 29 O    -0.00081    0.00856    0.68963
 30 O    -0.00033    0.00433   -1.94581
 31 Ti    0.00235    0.01191    2.38101
 32 Ti   -0.00423   -0.02464   -0.27317
 33 O    -0.70532    0.02567   -0.05024
 34 O     0.70187    0.02246   -0.05707
 35 O    -0.01117    0.03564   -1.23686
 36 O     0.00074   -0.02117    0.04369
 37 Ti    0.00305    0.00668   -0.09534
 38 Ti    0.00008    0.01452   -0.04213
 39 O     0.01284   -0.01189    0.01067
 40 O    -0.00214   -0.00902    0.01023
 41 O    -0.00405   -0.03876    0.12787
 42 O     0.00022   -0.03195    0.06648
 43 Ti   -0.01068   -0.07535   -0.00884
 44 Ti   -0.06643   -1.14605    1.50192
 45 O    -0.08941    0.23003   -0.14859
 46 O     0.06833    0.22202   -0.19242
 47 O    -0.01102    0.00298    0.05303
 48 O     0.00006   -0.00058    1.98206
 49 Ti   -0.00015   -0.00044   -3.01386
 50 Ti    0.00012    0.00219    3.24230
 51 O    -2.34041   -0.00038   -1.01840
 52 O     2.34014   -0.00033   -1.01832
 53 O    -0.00134    0.01582    0.70256
 54 O    -0.00039   -0.00062   -1.94669
 55 Ti    0.00563   -0.00965    2.38060
 56 Ti   -0.00524   -0.05338   -0.31335
 57 O    -0.71265    0.02939   -0.03896
 58 O     0.70577    0.02667   -0.05362
 59 O    -0.00860    0.04749   -1.24773
 60 O     0.00584   -0.00755    0.02195
 61 Ti   -0.00524    0.01779   -0.07181
 62 Ti   -0.00452    0.00018    0.02035
 63 O     0.00757   -0.02576    0.01007
 64 O    -0.00354   -0.00840   -0.00094
 65 O     0.01331   -0.01312    0.09867
 66 O     0.00074   -0.01243    0.01438
 67 Ti    0.00635    0.17702   -0.03654
 68 Ti    0.00855    0.18234   -0.17508
 69 O    -0.24856   -0.29687    0.32282
 70 O     0.25659   -0.30611    0.31130
 71 O     0.00120   -0.06134   -0.04317
 72 N    -0.12912   -5.26803    4.80331
 73 N     0.13672    4.88742   -4.66431
 74 O     0.06353    1.54310   -1.82849

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          OTi       Ti            
                O Ti  O           
        OTi O O     O             
          O                       
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   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      3.289203    1.642122   24.729976    ( 0.0000,  0.0000,  0.0000)
  73 N      3.270170    0.840293   25.573626    ( 0.0000,  0.0000,  0.0000)
  74 O      3.213218    4.078271   23.661300    ( 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  20:55:21  -2.30   +inf  -616.231170    3      1      
iter:   2  20:57:55  -2.57  -2.76  -616.296962    4      1      
iter:   3  21:00:29  -2.95  -2.58  -616.168088    4      1      
iter:   4  21:02:51  -3.22  -3.09  -616.144134    4      1      
iter:   5  21:05:25  -3.28  -3.42  -616.138650    3      1      
iter:   6  21:07:58  -3.46  -3.65  -616.141954    3      1      
iter:   7  21:10:31  -3.55  -3.75  -616.146203    3      1      
iter:   8  21:13:05  -3.71  -3.54  -616.140783    3      1      
iter:   9  21:15:39  -3.90  -4.13  -616.141510    3      1      
iter:  10  21:18:11  -4.17  -4.19  -616.141561    2      1      
iter:  11  21:20:45  -4.06  -4.19  -616.140969    3      1      
iter:  12  21:23:18  -4.06  -4.03  -616.141449    3      1      
iter:  13  21:25:40  -4.65  -4.00  -616.141452    3      1      
iter:  14  21:28:13  -4.48  -4.09  -616.141888    3      1      
iter:  15  21:30:45  -4.39  -4.39  -616.141776    2      1      
iter:  16  21:33:18  -4.62  -4.49  -616.141796    3      1      
iter:  17  21:35:51  -5.42  -4.51  -616.141957    3      1      
iter:  18  21:38:24  -5.56  -4.56  -616.141947    2      1      
iter:  19  21:40:57  -5.03  -4.57  -616.141474    3      1      
iter:  20  21:43:29  -4.22  -4.41  -616.141579    3      1      
iter:  21  21:46:01  -5.08  -4.12  -616.141602    3      1      
iter:  22  21:48:33  -4.92  -4.36  -616.141569    2      1      
iter:  23  21:50:56  -4.53  -4.48  -616.141773    3      1      
iter:  24  21:53:28  -5.10  -4.78  -616.141590    2      1      
iter:  25  21:56:00  -4.58  -4.90  -616.141748    2      1      
iter:  26  21:58:33  -5.60  -4.75  -616.141666    2      1      
iter:  27  22:01:07  -6.20  -4.93  -616.141715    2      1      
iter:  28  22:03:40  -6.04  -5.06  -616.141622    2      1      
iter:  29  22:06:12  -7.07  -5.23  -616.141612    2      1      
iter:  30  22:08:44  -6.85  -5.29  -616.141662    2      1      
iter:  31  22:11:16  -6.90  -5.47  -616.141636    2      1      
iter:  32  22:13:48  -7.88  -5.56  -616.141645    2      1      

Converged after 32 iterations.

Dipole moment: (-48.245495, -52.548817, -0.766922) |e|*Ang

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

Kinetic:       +654.279023
Potential:     -816.133915
External:        +0.000000
XC:            -485.659876
Entropy (-ST):   -0.520994
Local:          +31.633620
--------------------------
Free energy:   -616.402142
Extrapolated:  -616.141645

Fermi level: -7.46196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.63766    0.18952
  0   295     -7.55153    0.15779
  0   296     -7.35428    0.05647
  0   297     -6.31253    0.00000

  1   294     -7.64740    0.38428
  1   295     -7.60473    0.35846
  1   296     -7.41216    0.16800
  1   297     -6.08472    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00075    1.98062
  1 Ti   -0.00010    0.00493   -3.02034
  2 Ti    0.00009   -0.00126    3.24268
  3 O    -2.34141   -0.00033   -1.01910
  4 O     2.34115   -0.00034   -1.01906
  5 O    -0.00016   -0.00481    0.67815
  6 O    -0.00034    0.00379   -1.94723
  7 Ti    0.00352    0.00381    2.35981
  8 Ti   -0.00216    0.08432   -0.28280
  9 O    -0.66246    0.00316   -0.08062
 10 O     0.65648    0.01002   -0.09197
 11 O    -0.01016    0.02246   -1.24211
 12 O     0.00005    0.00321    0.03009
 13 Ti   -0.00136   -0.02048   -0.05525
 14 Ti   -0.00128   -0.03489   -0.05681
 15 O     0.00029   -0.00625    0.00562
 16 O     0.00472    0.00662   -0.00488
 17 O     0.00893    0.02274    0.11479
 18 O     0.01578    0.02395    0.07296
 19 Ti    0.00447   -0.07779    0.00243
 20 Ti    0.01388   -0.20961   -0.23010
 21 O    -0.09130    0.03915    0.04071
 22 O     0.09243    0.04088    0.02199
 23 O    -0.00639    0.06188   -0.02150
 24 O     0.00002    0.00202    1.97982
 25 Ti    0.00002   -0.00670   -3.00736
 26 Ti    0.00011   -0.00023    3.24091
 27 O    -2.34075    0.00084   -1.01854
 28 O     2.34048    0.00089   -1.01856
 29 O    -0.00081    0.00856    0.68917
 30 O    -0.00033    0.00432   -1.94583
 31 Ti    0.00235    0.01197    2.38117
 32 Ti   -0.00424   -0.02465   -0.27135
 33 O    -0.70498    0.02563   -0.05030
 34 O     0.70154    0.02242   -0.05712
 35 O    -0.01116    0.03565   -1.23681
 36 O     0.00074   -0.02106    0.04061
 37 Ti    0.00329    0.00686   -0.08941
 38 Ti    0.00005    0.01407   -0.03858
 39 O     0.01223   -0.01173    0.01024
 40 O    -0.00160   -0.00879    0.00979
 41 O    -0.00423   -0.03821    0.11924
 42 O     0.00041   -0.03107    0.05980
 43 Ti   -0.01228   -0.06792   -0.00569
 44 Ti   -0.07742   -1.08545    1.39717
 45 O    -0.08037    0.20897   -0.14633
 46 O     0.05652    0.19997   -0.19669
 47 O    -0.01347    0.00304    0.04872
 48 O     0.00006   -0.00057    1.98200
 49 Ti   -0.00015   -0.00047   -3.01361
 50 Ti    0.00012    0.00219    3.24208
 51 O    -2.34031   -0.00037   -1.01832
 52 O     2.34004   -0.00033   -1.01823
 53 O    -0.00134    0.01584    0.70223
 54 O    -0.00039   -0.00060   -1.94671
 55 Ti    0.00562   -0.00971    2.38075
 56 Ti   -0.00525   -0.05346   -0.31193
 57 O    -0.71234    0.02943   -0.03902
 58 O     0.70546    0.02670   -0.05369
 59 O    -0.00861    0.04748   -1.24763
 60 O     0.00585   -0.00777    0.01989
 61 Ti   -0.00519    0.01674   -0.06677
 62 Ti   -0.00441    0.00017    0.02244
 63 O     0.00696   -0.02544    0.00974
 64 O    -0.00298   -0.00815   -0.00123
 65 O     0.01336   -0.01255    0.09035
 66 O     0.00069   -0.01073    0.00913
 67 Ti    0.00714    0.16656   -0.03304
 68 Ti    0.00768    0.16427   -0.16360
 69 O    -0.23097   -0.27086    0.31229
 70 O     0.23987   -0.28032    0.29560
 71 O     0.00115   -0.05718   -0.03982
 72 N    -0.10227   -4.95304    4.80340
 73 N     0.14335    4.63996   -4.68445
 74 O     0.08790    1.50372   -1.73388

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         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         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      3.291402    1.634176   24.723806    ( 0.0000,  0.0000,  0.0000)
  73 N      3.276163    0.855846   25.583570    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207880    4.095679   23.656574    ( 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  22:20:13  -2.48   +inf  -616.342112    3      1      
iter:   2  22:22:46  -2.62  -2.68  -616.407314    4      1      
iter:   3  22:25:20  -3.10  -2.55  -616.246730    4      1      
iter:   4  22:27:54  -3.44  -3.00  -616.213521    4      1      
iter:   5  22:30:28  -3.38  -3.33  -616.204727    3      1      
iter:   6  22:33:01  -3.70  -3.57  -616.205359    3      1      
iter:   7  22:35:35  -3.88  -3.82  -616.209681    3      1      
iter:   8  22:38:09  -3.90  -3.65  -616.205326    3      1      
iter:   9  22:40:42  -4.07  -3.94  -616.206991    3      1      
iter:  10  22:43:16  -4.30  -4.13  -616.206854    3      1      
iter:  11  22:45:39  -4.53  -4.17  -616.206973    2      1      
iter:  12  22:48:12  -4.57  -4.19  -616.207200    3      1      
iter:  13  22:50:45  -4.90  -4.10  -616.206916    3      1      
iter:  14  22:53:19  -5.27  -4.30  -616.206963    2      1      
iter:  15  22:55:53  -4.83  -4.28  -616.207175    3      1      
iter:  16  22:58:26  -5.43  -4.32  -616.207235    3      1      
iter:  17  23:00:58  -5.13  -4.32  -616.207172    3      1      
iter:  18  23:03:30  -5.55  -4.28  -616.207486    2      1      
iter:  19  23:06:02  -6.02  -4.23  -616.207224    2      1      
iter:  20  23:08:25  -6.05  -4.32  -616.207015    2      1      
iter:  21  23:10:57  -5.98  -4.39  -616.207405    3      1      
iter:  22  23:13:30  -5.44  -4.26  -616.206957    3      1      
iter:  23  23:16:03  -5.73  -4.42  -616.206683    3      1      
iter:  24  23:18:35  -5.65  -4.44  -616.207133    3      1      
iter:  25  23:21:07  -5.12  -4.51  -616.206492    3      1      
iter:  26  23:23:40  -5.81  -4.47  -616.207143    3      1      
iter:  27  23:26:13  -6.01  -4.68  -616.206985    3      1      
iter:  28  23:28:44  -6.78  -4.93  -616.206910    2      1      
iter:  29  23:31:16  -6.59  -5.05  -616.206889    2      1      
iter:  30  23:33:43  -6.67  -5.14  -616.206879    2      1      
iter:  31  23:36:11  -7.11  -5.19  -616.206898    2      1      
iter:  32  23:38:43  -6.96  -5.38  -616.206896    2      1      
iter:  33  23:41:15  -7.85  -5.44  -616.206889    2      1      

Converged after 33 iterations.

Dipole moment: (-48.243999, -52.467498, -0.774964) |e|*Ang

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

Kinetic:       +655.252869
Potential:     -816.950549
External:        +0.000000
XC:            -485.877337
Entropy (-ST):   -0.520693
Local:          +31.628475
--------------------------
Free energy:   -616.467236
Extrapolated:  -616.206889

Fermi level: -7.46943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.64495    0.18947
  0   295     -7.55553    0.15619
  0   296     -7.35994    0.05571
  0   297     -6.31992    0.00000

  1   294     -7.65251    0.38304
  1   295     -7.61113    0.35771
  1   296     -7.41771    0.16600
  1   297     -6.09211    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00075    1.98051
  1 Ti   -0.00010    0.00494   -3.02006
  2 Ti    0.00009   -0.00127    3.24232
  3 O    -2.34127   -0.00033   -1.01918
  4 O     2.34102   -0.00034   -1.01915
  5 O    -0.00016   -0.00483    0.67764
  6 O    -0.00034    0.00377   -1.94733
  7 Ti    0.00353    0.00375    2.35951
  8 Ti   -0.00217    0.08440   -0.28161
  9 O    -0.66218    0.00314   -0.08073
 10 O     0.65620    0.01001   -0.09209
 11 O    -0.01016    0.02241   -1.24230
 12 O     0.00006    0.00321    0.02784
 13 Ti   -0.00146   -0.01984   -0.05132
 14 Ti   -0.00127   -0.03446   -0.05250
 15 O    -0.00008   -0.00677    0.00499
 16 O     0.00508    0.00614   -0.00544
 17 O     0.00878    0.02144    0.10570
 18 O     0.01602    0.02168    0.06703
 19 Ti    0.00469   -0.07505    0.00239
 20 Ti    0.01535   -0.18949   -0.21719
 21 O    -0.08603    0.03811    0.04154
 22 O     0.08743    0.03961    0.02280
 23 O    -0.00611    0.05689   -0.01953
 24 O     0.00002    0.00202    1.97970
 25 Ti    0.00002   -0.00669   -3.00704
 26 Ti    0.00011   -0.00023    3.24056
 27 O    -2.34062    0.00084   -1.01863
 28 O     2.34034    0.00088   -1.01866
 29 O    -0.00081    0.00857    0.68853
 30 O    -0.00033    0.00433   -1.94594
 31 Ti    0.00235    0.01200    2.38092
 32 Ti   -0.00424   -0.02463   -0.26987
 33 O    -0.70469    0.02559   -0.05043
 34 O     0.70125    0.02238   -0.05726
 35 O    -0.01115    0.03565   -1.23707
 36 O     0.00074   -0.02091    0.03760
 37 Ti    0.00348    0.00725   -0.08353
 38 Ti    0.00002    0.01354   -0.03495
 39 O     0.01150   -0.01153    0.00967
 40 O    -0.00092   -0.00856    0.00919
 41 O    -0.00437   -0.03760    0.11034
 42 O     0.00054   -0.03018    0.05354
 43 Ti   -0.01355   -0.06074   -0.00305
 44 Ti   -0.08412   -1.02735    1.29244
 45 O    -0.07124    0.18760   -0.14310
 46 O     0.04545    0.17805   -0.19892
 47 O    -0.01571    0.00317    0.04441
 48 O     0.00006   -0.00057    1.98190
 49 Ti   -0.00015   -0.00048   -3.01329
 50 Ti    0.00012    0.00219    3.24173
 51 O    -2.34018   -0.00037   -1.01841
 52 O     2.33991   -0.00033   -1.01832
 53 O    -0.00134    0.01585    0.70176
 54 O    -0.00039   -0.00059   -1.94681
 55 Ti    0.00562   -0.00969    2.38048
 56 Ti   -0.00526   -0.05353   -0.31085
 57 O    -0.71206    0.02948   -0.03915
 58 O     0.70518    0.02675   -0.05382
 59 O    -0.00861    0.04746   -1.24776
 60 O     0.00586   -0.00789    0.01787
 61 Ti   -0.00513    0.01537   -0.06187
 62 Ti   -0.00434    0.00017    0.02435
 63 O     0.00626   -0.02504    0.00924
 64 O    -0.00232   -0.00780   -0.00171
 65 O     0.01340   -0.01188    0.08227
 66 O     0.00065   -0.00910    0.00434
 67 Ti    0.00779    0.15595   -0.02973
 68 Ti    0.00693    0.14667   -0.15212
 69 O    -0.21401   -0.24556    0.30199
 70 O     0.22354   -0.25505    0.28072
 71 O     0.00106   -0.05322   -0.03708
 72 N    -0.07907   -4.55651    4.65591
 73 N     0.07973    4.29393   -4.58395
 74 O     0.11470    1.41373   -1.56673

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         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         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      3.293400    1.626828   24.722371    ( 0.0000,  0.0000,  0.0000)
  73 N      3.281196    0.867050   25.590269    ( 0.0000,  0.0000,  0.0000)
  74 O      3.203573    4.113677   23.652504    ( 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  23:47:48  -2.61   +inf  -616.460389    4      1      
iter:   2  23:50:23  -2.62  -2.62  -616.508868    4      1      
iter:   3  23:52:57  -3.18  -2.53  -616.331702    4      1      
iter:   4  23:55:31  -3.62  -2.93  -616.289961    4      1      
iter:   5  23:58:05  -3.40  -3.25  -616.277463    3      1      
iter:   6  00:00:40  -3.81  -3.47  -616.276956    3      1      
iter:   7  00:03:14  -4.08  -3.60  -616.281307    4      1      
iter:   8  00:05:36  -4.08  -3.67  -616.276654    3      1      
iter:   9  00:08:10  -4.23  -3.83  -616.278829    3      1      
iter:  10  00:10:44  -4.57  -4.06  -616.278423    3      1      
iter:  11  00:13:17  -4.80  -4.09  -616.278825    3      1      
iter:  12  00:15:50  -5.08  -4.13  -616.278649    3      1      
iter:  13  00:18:23  -5.19  -4.24  -616.278367    3      1      
iter:  14  00:20:54  -5.38  -4.32  -616.278513    3      1      
iter:  15  00:23:26  -5.40  -4.53  -616.278432    3      1      
iter:  16  00:25:59  -5.90  -4.65  -616.278569    2      1      
iter:  17  00:28:20  -6.06  -4.70  -616.278339    3      1      
iter:  18  00:30:53  -6.30  -4.77  -616.278397    2      1      
iter:  19  00:33:25  -6.42  -4.96  -616.278455    2      1      
iter:  20  00:35:58  -6.57  -5.18  -616.278417    2      1      
iter:  21  00:38:30  -6.70  -5.24  -616.278453    2      1      
iter:  22  00:41:02  -7.03  -5.21  -616.278436    2      1      
iter:  23  00:43:35  -6.86  -5.36  -616.278440    2      1      
iter:  24  00:46:07  -7.20  -5.38  -616.278408    2      1      
iter:  25  00:48:41  -7.42  -5.50  -616.278410    2      1      

Converged after 25 iterations.

Dipole moment: (-48.242739, -52.413825, -0.781119) |e|*Ang

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

Kinetic:       +656.477009
Potential:     -817.972900
External:        +0.000000
XC:            -486.151019
Entropy (-ST):   -0.520400
Local:          +31.628700
--------------------------
Free energy:   -616.538610
Extrapolated:  -616.278410

Fermi level: -7.47523

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.65054    0.18941
  0   295     -7.55807    0.15467
  0   296     -7.36404    0.05500
  0   297     -6.32540    0.00000

  1   294     -7.65600    0.38182
  1   295     -7.61590    0.35700
  1   296     -7.42171    0.16414
  1   297     -6.09759    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00074    1.98034
  1 Ti   -0.00010    0.00495   -3.01975
  2 Ti    0.00009   -0.00127    3.24232
  3 O    -2.34116   -0.00033   -1.01910
  4 O     2.34091   -0.00034   -1.01907
  5 O    -0.00016   -0.00484    0.67710
  6 O    -0.00034    0.00377   -1.94727
  7 Ti    0.00353    0.00370    2.35918
  8 Ti   -0.00217    0.08441   -0.28045
  9 O    -0.66195    0.00314   -0.08096
 10 O     0.65597    0.01000   -0.09233
 11 O    -0.01017    0.02237   -1.24229
 12 O     0.00007    0.00326    0.02577
 13 Ti   -0.00153   -0.01926   -0.04750
 14 Ti   -0.00125   -0.03414   -0.04806
 15 O    -0.00032   -0.00729    0.00466
 16 O     0.00531    0.00564   -0.00572
 17 O     0.00870    0.02042    0.09744
 18 O     0.01616    0.01934    0.06117
 19 Ti    0.00493   -0.07246    0.00219
 20 Ti    0.01619   -0.16992   -0.20712
 21 O    -0.08109    0.03739    0.04268
 22 O     0.08268    0.03867    0.02396
 23 O    -0.00592    0.05185   -0.01582
 24 O     0.00002    0.00202    1.97953
 25 Ti    0.00002   -0.00668   -3.00669
 26 Ti    0.00011   -0.00022    3.24057
 27 O    -2.34051    0.00084   -1.01855
 28 O     2.34023    0.00088   -1.01858
 29 O    -0.00081    0.00858    0.68789
 30 O    -0.00033    0.00431   -1.94590
 31 Ti    0.00235    0.01205    2.38053
 32 Ti   -0.00424   -0.02459   -0.26847
 33 O    -0.70443    0.02555   -0.05071
 34 O     0.70099    0.02235   -0.05754
 35 O    -0.01115    0.03566   -1.23714
 36 O     0.00074   -0.02076    0.03471
 37 Ti    0.00363    0.00748   -0.07769
 38 Ti   -0.00001    0.01308   -0.03130
 39 O     0.01105   -0.01130    0.00943
 40 O    -0.00054   -0.00828    0.00895
 41 O    -0.00445   -0.03702    0.10221
 42 O     0.00057   -0.02925    0.04764
 43 Ti   -0.01424   -0.05338   -0.00089
 44 Ti   -0.08947   -0.96679    1.18631
 45 O    -0.06356    0.16697   -0.13922
 46 O     0.03658    0.15694   -0.19936
 47 O    -0.01749    0.00323    0.04044
 48 O     0.00006   -0.00056    1.98173
 49 Ti   -0.00015   -0.00051   -3.01295
 50 Ti    0.00012    0.00219    3.24174
 51 O    -2.34007   -0.00037   -1.01833
 52 O     2.33979   -0.00032   -1.01824
 53 O    -0.00134    0.01586    0.70123
 54 O    -0.00039   -0.00058   -1.94675
 55 Ti    0.00562   -0.00969    2.38014
 56 Ti   -0.00526   -0.05357   -0.30975
 57 O    -0.71183    0.02951   -0.03942
 58 O     0.70494    0.02679   -0.05409
 59 O    -0.00862    0.04746   -1.24770
 60 O     0.00587   -0.00803    0.01599
 61 Ti   -0.00506    0.01423   -0.05706
 62 Ti   -0.00427    0.00022    0.02616
 63 O     0.00575   -0.02468    0.00910
 64 O    -0.00187   -0.00749   -0.00184
 65 O     0.01343   -0.01142    0.07516
 66 O     0.00063   -0.00753   -0.00022
 67 Ti    0.00837    0.14539   -0.02691
 68 Ti    0.00627    0.12948   -0.14236
 69 O    -0.19796   -0.22133    0.29008
 70 O     0.20793   -0.23057    0.26485
 71 O     0.00104   -0.04912   -0.03323
 72 N    -0.05400   -4.08707    4.29322
 73 N     0.06908    3.85836   -4.20817
 74 O     0.12899    1.29209   -1.43278

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         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      3.295325    1.620207   24.724869    ( 0.0000,  0.0000,  0.0000)
  73 N      3.285885    0.874584   25.594458    ( 0.0000,  0.0000,  0.0000)
  74 O      3.200238    4.131469   23.649120    ( 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  00:55:04  -2.67   +inf  -616.568626    4      1      
iter:   2  00:57:38  -2.61  -2.59  -616.594226    4      1      
iter:   3  01:00:12  -3.23  -2.53  -616.414327    4      1      
iter:   4  01:02:45  -3.77  -2.89  -616.367018    4      1      
iter:   5  01:05:19  -3.39  -3.20  -616.351770    3      1      
iter:   6  01:07:53  -3.80  -3.38  -616.350565    3      1      
iter:   7  01:10:26  -4.19  -3.45  -616.355052    4      1      
iter:   8  01:12:59  -4.25  -3.63  -616.349980    3      1      
iter:   9  01:15:32  -4.32  -3.79  -616.351983    4      1      
iter:  10  01:17:55  -4.74  -4.00  -616.351287    3      1      
iter:  11  01:20:29  -4.94  -4.03  -616.351922    3      1      
iter:  12  01:23:02  -5.29  -4.06  -616.351720    2      1      
iter:  13  01:25:36  -5.31  -4.17  -616.351298    2      1      
iter:  14  01:28:08  -5.55  -4.30  -616.351247    3      1      
iter:  15  01:30:40  -5.45  -4.45  -616.351479    3      1      
iter:  16  01:33:13  -6.02  -4.53  -616.351206    3      1      
iter:  17  01:35:46  -6.05  -4.65  -616.351353    2      1      
iter:  18  01:38:13  -6.48  -4.95  -616.351269    2      1      
iter:  19  01:40:40  -6.68  -5.02  -616.351300    2      1      
iter:  20  01:43:13  -6.58  -5.05  -616.351231    2      1      
iter:  21  01:45:45  -6.85  -5.16  -616.351289    2      1      
iter:  22  01:48:17  -7.09  -5.33  -616.351265    2      1      
iter:  23  01:50:50  -7.44  -5.37  -616.351276    2      1      

Converged after 23 iterations.

Dipole moment: (-48.241657, -52.380208, -0.786834) |e|*Ang

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

Kinetic:       +657.921266
Potential:     -819.173578
External:        +0.000000
XC:            -486.469139
Entropy (-ST):   -0.520124
Local:          +31.630238
--------------------------
Free energy:   -616.611338
Extrapolated:  -616.351276

Fermi level: -7.48055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.65573    0.18937
  0   295     -7.56034    0.15323
  0   296     -7.36785    0.05438
  0   297     -6.33067    0.00000

  1   294     -7.65914    0.38063
  1   295     -7.62031    0.35636
  1   296     -7.42545    0.16250
  1   297     -6.10286    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00074    1.98020
  1 Ti   -0.00010    0.00497   -3.01954
  2 Ti    0.00009   -0.00126    3.24210
  3 O    -2.34101   -0.00033   -1.01913
  4 O     2.34076   -0.00034   -1.01910
  5 O    -0.00016   -0.00485    0.67671
  6 O    -0.00034    0.00376   -1.94733
  7 Ti    0.00353    0.00371    2.35913
  8 Ti   -0.00218    0.08451   -0.27929
  9 O    -0.66165    0.00314   -0.08108
 10 O     0.65566    0.01001   -0.09245
 11 O    -0.01017    0.02233   -1.24232
 12 O     0.00008    0.00327    0.02391
 13 Ti   -0.00159   -0.01856   -0.04424
 14 Ti   -0.00124   -0.03380   -0.04414
 15 O    -0.00062   -0.00782    0.00427
 16 O     0.00560    0.00511   -0.00608
 17 O     0.00866    0.01914    0.08986
 18 O     0.01622    0.01712    0.05608
 19 Ti    0.00512   -0.06974    0.00256
 20 Ti    0.01654   -0.15243   -0.19843
 21 O    -0.07675    0.03677    0.04455
 22 O     0.07853    0.03790    0.02581
 23 O    -0.00576    0.04709   -0.01250
 24 O     0.00002    0.00202    1.97939
 25 Ti    0.00002   -0.00666   -3.00642
 26 Ti    0.00011   -0.00023    3.24036
 27 O    -2.34036    0.00084   -1.01857
 28 O     2.34008    0.00088   -1.01860
 29 O    -0.00081    0.00858    0.68740
 30 O    -0.00033    0.00431   -1.94597
 31 Ti    0.00235    0.01211    2.38053
 32 Ti   -0.00424   -0.02461   -0.26707
 33 O    -0.70411    0.02551   -0.05084
 34 O     0.70067    0.02231   -0.05766
 35 O    -0.01114    0.03566   -1.23720
 36 O     0.00074   -0.02062    0.03208
 37 Ti    0.00373    0.00769   -0.07291
 38 Ti   -0.00002    0.01249   -0.02851
 39 O     0.01046   -0.01108    0.00892
 40 O     0.00001   -0.00803    0.00844
 41 O    -0.00452   -0.03634    0.09415
 42 O     0.00058   -0.02833    0.04238
 43 Ti   -0.01448   -0.04728    0.00189
 44 Ti   -0.09286   -0.90967    1.09050
 45 O    -0.05629    0.14782   -0.13406
 46 O     0.02870    0.13752   -0.19746
 47 O    -0.01894    0.00330    0.03742
 48 O     0.00006   -0.00056    1.98159
 49 Ti   -0.00014   -0.00055   -3.01271
 50 Ti    0.00012    0.00218    3.24151
 51 O    -2.33992   -0.00037   -1.01836
 52 O     2.33964   -0.00032   -1.01827
 53 O    -0.00134    0.01587    0.70086
 54 O    -0.00039   -0.00056   -1.94681
 55 Ti    0.00561   -0.00976    2.38011
 56 Ti   -0.00527   -0.05363   -0.30870
 57 O    -0.71154    0.02954   -0.03955
 58 O     0.70465    0.02682   -0.05422
 59 O    -0.00862    0.04745   -1.24769
 60 O     0.00588   -0.00814    0.01430
 61 Ti   -0.00499    0.01296   -0.05323
 62 Ti   -0.00423    0.00041    0.02736
 63 O     0.00513   -0.02432    0.00874
 64 O    -0.00129   -0.00715   -0.00219
 65 O     0.01345   -0.01079    0.06862
 66 O     0.00061   -0.00611   -0.00395
 67 Ti    0.00885    0.13598   -0.02323
 68 Ti    0.00574    0.11432   -0.13205
 69 O    -0.18300   -0.19921    0.27938
 70 O     0.19318   -0.20808    0.25081
 71 O     0.00102   -0.04555   -0.02974
 72 N    -0.04084   -3.52443    3.70811
 73 N     0.06071    3.30865   -3.63584
 74 O     0.10782    1.20194   -1.32295

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         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      3.297464    1.614079   24.725373    ( 0.0000,  0.0000,  0.0000)
  73 N      3.289448    0.883415   25.600250    ( 0.0000,  0.0000,  0.0000)
  74 O      3.196628    4.148219   23.645290    ( 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  01:57:20  -2.72   +inf  -616.555372    4      1      
iter:   2  01:59:54  -2.72  -2.66  -616.601393    4      1      
iter:   3  02:02:16  -3.28  -2.55  -616.449778    4      1      
iter:   4  02:04:50  -3.75  -2.99  -616.414374    4      1      
iter:   5  02:07:23  -3.51  -3.32  -616.403556    3      1      
iter:   6  02:09:56  -3.95  -3.50  -616.403806    3      1      
iter:   7  02:12:29  -4.25  -3.68  -616.407884    3      1      
iter:   8  02:15:01  -4.23  -3.71  -616.404340    3      1      
iter:   9  02:17:35  -4.41  -3.96  -616.405557    3      1      
iter:  10  02:20:08  -4.82  -4.09  -616.404872    2      1      
iter:  11  02:22:37  -4.93  -4.11  -616.405612    3      1      
iter:  12  02:25:04  -5.29  -4.14  -616.405404    3      1      
iter:  13  02:27:37  -5.36  -4.26  -616.405080    3      1      
iter:  14  02:30:09  -5.44  -4.36  -616.405239    3      1      
iter:  15  02:32:41  -5.62  -4.53  -616.405236    3      1      
iter:  16  02:35:12  -5.98  -4.65  -616.405114    3      1      
iter:  17  02:37:44  -6.09  -4.77  -616.405177    2      1      
iter:  18  02:40:16  -6.52  -5.04  -616.405134    2      1      
iter:  19  02:42:49  -6.69  -5.12  -616.405153    2      1      
iter:  20  02:45:21  -6.87  -5.17  -616.405119    2      1      
iter:  21  02:47:43  -6.78  -5.28  -616.405132    2      1      
iter:  22  02:50:15  -7.23  -5.36  -616.405122    2      1      
iter:  23  02:52:48  -7.57  -5.44  -616.405153    2      1      

Converged after 23 iterations.

Dipole moment: (-48.240504, -52.341014, -0.792662) |e|*Ang

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

Kinetic:       +659.106923
Potential:     -820.156605
External:        +0.000000
XC:            -486.724695
Entropy (-ST):   -0.519751
Local:          +31.629100
--------------------------
Free energy:   -616.665028
Extrapolated:  -616.405153

Fermi level: -7.48593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.66102    0.18935
  0   295     -7.56274    0.15180
  0   296     -7.37171    0.05376
  0   297     -6.33599    0.00000

  1   294     -7.66240    0.37947
  1   295     -7.62475    0.35569
  1   296     -7.42923    0.16085
  1   297     -6.10819    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00073    1.98045
  1 Ti   -0.00010    0.00498   -3.01914
  2 Ti    0.00009   -0.00125    3.24204
  3 O    -2.34099   -0.00033   -1.01905
  4 O     2.34074   -0.00034   -1.01901
  5 O    -0.00016   -0.00486    0.67641
  6 O    -0.00034    0.00376   -1.94743
  7 Ti    0.00354    0.00367    2.35906
  8 Ti   -0.00218    0.08457   -0.27813
  9 O    -0.66145    0.00313   -0.08117
 10 O     0.65546    0.01000   -0.09255
 11 O    -0.01017    0.02228   -1.24239
 12 O     0.00009    0.00326    0.02207
 13 Ti   -0.00164   -0.01796   -0.04097
 14 Ti   -0.00123   -0.03352   -0.04038
 15 O    -0.00088   -0.00834    0.00384
 16 O     0.00586    0.00460   -0.00646
 17 O     0.00861    0.01807    0.08237
 18 O     0.01629    0.01497    0.05095
 19 Ti    0.00529   -0.06723    0.00190
 20 Ti    0.01701   -0.13465   -0.18973
 21 O    -0.07228    0.03598    0.04527
 22 O     0.07425    0.03696    0.02654
 23 O    -0.00558    0.04267   -0.01079
 24 O     0.00002    0.00202    1.97964
 25 Ti    0.00002   -0.00665   -3.00597
 26 Ti    0.00011   -0.00023    3.24032
 27 O    -2.34034    0.00083   -1.01849
 28 O     2.34006    0.00088   -1.01851
 29 O    -0.00081    0.00859    0.68700
 30 O    -0.00033    0.00430   -1.94607
 31 Ti    0.00235    0.01217    2.38048
 32 Ti   -0.00425   -0.02459   -0.26567
 33 O    -0.70390    0.02548   -0.05096
 34 O     0.70045    0.02228   -0.05779
 35 O    -0.01114    0.03566   -1.23733
 36 O     0.00074   -0.02046    0.02956
 37 Ti    0.00384    0.00800   -0.06786
 38 Ti   -0.00004    0.01202   -0.02579
 39 O     0.00994   -0.01084    0.00850
 40 O     0.00049   -0.00777    0.00801
 41 O    -0.00459   -0.03573    0.08661
 42 O     0.00059   -0.02740    0.03719
 43 Ti   -0.01482   -0.04108    0.00356
 44 Ti   -0.09587   -0.85543    0.98407
 45 O    -0.04902    0.12906   -0.13014
 46 O     0.02070    0.11840   -0.19717
 47 O    -0.02050    0.00364    0.03344
 48 O     0.00006   -0.00056    1.98185
 49 Ti   -0.00014   -0.00057   -3.01227
 50 Ti    0.00012    0.00218    3.24146
 51 O    -2.33990   -0.00037   -1.01827
 52 O     2.33962   -0.00032   -1.01818
 53 O    -0.00134    0.01588    0.70059
 54 O    -0.00039   -0.00056   -1.94691
 55 Ti    0.00561   -0.00978    2.38006
 56 Ti   -0.00527   -0.05369   -0.30762
 57 O    -0.71133    0.02957   -0.03967
 58 O     0.70445    0.02685   -0.05434
 59 O    -0.00862    0.04744   -1.24771
 60 O     0.00588   -0.00825    0.01265
 61 Ti   -0.00492    0.01170   -0.04914
 62 Ti   -0.00418    0.00054    0.02856
 63 O     0.00458   -0.02395    0.00842
 64 O    -0.00079   -0.00681   -0.00250
 65 O     0.01347   -0.01028    0.06213
 66 O     0.00059   -0.00473   -0.00775
 67 Ti    0.00934    0.12667   -0.02056
 68 Ti    0.00522    0.09901   -0.12267
 69 O    -0.16846   -0.17750    0.26867
 70 O     0.17887   -0.18605    0.23648
 71 O     0.00100   -0.04233   -0.02744
 72 N    -0.04501   -3.05439    3.29319
 73 N     0.02090    2.87718   -3.19927
 74 O     0.12083    1.15251   -1.21424

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         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      3.299057    1.609318   24.728206    ( 0.0000,  0.0000,  0.0000)
  73 N      3.292767    0.890900   25.603454    ( 0.0000,  0.0000,  0.0000)
  74 O      3.193954    4.164652   23.642321    ( 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  02:59:18  -2.77   +inf  -616.635741    4      1      
iter:   2  03:01:52  -2.70  -2.63  -616.669439    4      1      
iter:   3  03:04:25  -3.31  -2.54  -616.511124    4      1      
iter:   4  03:06:58  -3.85  -2.95  -616.471267    4      1      
iter:   5  03:09:27  -3.48  -3.27  -616.458434    3      1      
iter:   6  03:11:54  -3.88  -3.40  -616.457817    3      1      
iter:   7  03:14:27  -4.30  -3.51  -616.462336    4      1      
iter:   8  03:17:00  -4.35  -3.65  -616.458690    3      1      
iter:   9  03:19:33  -4.37  -3.94  -616.459329    4      1      
iter:  10  03:22:06  -4.74  -4.03  -616.458910    3      1      
iter:  11  03:24:39  -5.27  -4.17  -616.458097    3      1      
iter:  12  03:27:12  -5.39  -4.11  -616.459238    3      1      
iter:  13  03:29:45  -5.66  -4.22  -616.458581    3      1      
iter:  14  03:32:12  -5.54  -4.29  -616.458767    3      1      
iter:  15  03:34:40  -5.75  -4.57  -616.458774    3      1      
iter:  16  03:37:12  -6.08  -4.65  -616.458944    3      1      
iter:  17  03:39:45  -6.34  -4.71  -616.458716    3      1      
iter:  18  03:42:17  -6.54  -4.89  -616.458734    3      1      
iter:  19  03:44:49  -6.43  -4.98  -616.458742    3      1      
iter:  20  03:47:22  -6.38  -5.22  -616.458790    2      1      
iter:  21  03:49:54  -6.94  -5.23  -616.458764    2      1      
iter:  22  03:52:16  -7.06  -5.26  -616.458751    2      1      
iter:  23  03:54:49  -7.43  -5.19  -616.458751    2      1      

Converged after 23 iterations.

Dipole moment: (-48.239627, -52.308822, -0.797984) |e|*Ang

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

Kinetic:       +660.536495
Potential:     -821.334243
External:        +0.000000
XC:            -487.030855
Entropy (-ST):   -0.519519
Local:          +31.629611
--------------------------
Free energy:   -616.718511
Extrapolated:  -616.458751

Fermi level: -7.49096

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.66582    0.18928
  0   295     -7.56522    0.15057
  0   296     -7.37542    0.05322
  0   297     -6.34078    0.00000

  1   294     -7.66555    0.37842
  1   295     -7.62900    0.35514
  1   296     -7.43288    0.15945
  1   297     -6.11298    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00072    1.97997
  1 Ti   -0.00010    0.00499   -3.01913
  2 Ti    0.00009   -0.00127    3.24191
  3 O    -2.34092   -0.00033   -1.01919
  4 O     2.34066   -0.00034   -1.01915
  5 O    -0.00016   -0.00488    0.67594
  6 O    -0.00034    0.00374   -1.94737
  7 Ti    0.00354    0.00358    2.35895
  8 Ti   -0.00219    0.08458   -0.27721
  9 O    -0.66116    0.00312   -0.08121
 10 O     0.65517    0.00998   -0.09259
 11 O    -0.01016    0.02225   -1.24244
 12 O     0.00010    0.00329    0.02037
 13 Ti   -0.00169   -0.01736   -0.03829
 14 Ti   -0.00120   -0.03300   -0.03702
 15 O    -0.00115   -0.00887    0.00334
 16 O     0.00612    0.00407   -0.00693
 17 O     0.00859    0.01714    0.07596
 18 O     0.01629    0.01308    0.04640
 19 Ti    0.00546   -0.06451    0.00122
 20 Ti    0.01694   -0.11880   -0.18348
 21 O    -0.06848    0.03536    0.04636
 22 O     0.07061    0.03623    0.02763
 23 O    -0.00544    0.03874   -0.00875
 24 O     0.00002    0.00203    1.97915
 25 Ti    0.00002   -0.00664   -3.00596
 26 Ti    0.00011   -0.00023    3.24017
 27 O    -2.34027    0.00083   -1.01864
 28 O     2.33999    0.00087   -1.01867
 29 O    -0.00081    0.00860    0.68641
 30 O    -0.00033    0.00430   -1.94602
 31 Ti    0.00235    0.01217    2.38036
 32 Ti   -0.00425   -0.02455   -0.26450
 33 O    -0.70361    0.02544   -0.05102
 34 O     0.70017    0.02223   -0.05784
 35 O    -0.01113    0.03568   -1.23740
 36 O     0.00074   -0.02030    0.02723
 37 Ti    0.00388    0.00826   -0.06357
 38 Ti   -0.00004    0.01151   -0.02319
 39 O     0.00948   -0.01059    0.00801
 40 O     0.00091   -0.00749    0.00753
 41 O    -0.00464   -0.03511    0.07943
 42 O     0.00057   -0.02652    0.03288
 43 Ti   -0.01466   -0.03558    0.00481
 44 Ti   -0.09722   -0.80657    0.88944
 45 O    -0.04283    0.11200   -0.12576
 46 O     0.01429    0.10106   -0.19556
 47 O    -0.02176    0.00380    0.03017
 48 O     0.00006   -0.00055    1.98138
 49 Ti   -0.00014   -0.00058   -3.01225
 50 Ti    0.00012    0.00219    3.24134
 51 O    -2.33982   -0.00036   -1.01842
 52 O     2.33955   -0.00032   -1.01833
 53 O    -0.00134    0.01589    0.70014
 54 O    -0.00039   -0.00054   -1.94685
 55 Ti    0.00561   -0.00970    2.37997
 56 Ti   -0.00528   -0.05373   -0.30677
 57 O    -0.71107    0.02963   -0.03971
 58 O     0.70418    0.02690   -0.05438
 59 O    -0.00862    0.04742   -1.24769
 60 O     0.00588   -0.00836    0.01110
 61 Ti   -0.00486    0.01049   -0.04583
 62 Ti   -0.00415    0.00047    0.02917
 63 O     0.00406   -0.02361    0.00805
 64 O    -0.00031   -0.00650   -0.00286
 65 O     0.01348   -0.00988    0.05667
 66 O     0.00059   -0.00362   -0.01098
 67 Ti    0.00969    0.11793   -0.01832
 68 Ti    0.00485    0.08562   -0.11477
 69 O    -0.15536   -0.15810    0.25808
 70 O     0.16583   -0.16622    0.22294
 71 O     0.00101   -0.03954   -0.02516
 72 N    -0.04812   -2.48639    2.66162
 73 N     0.01158    2.31124   -2.57410
 74 O     0.13384    1.09895   -1.03387

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         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      3.300852    1.604268   24.730185    ( 0.0000,  0.0000,  0.0000)
  73 N      3.295239    0.897619   25.608459    ( 0.0000,  0.0000,  0.0000)
  74 O      3.191621    4.181529   23.640001    ( 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  04:01:15  -2.83   +inf  -616.615827    4      1      
iter:   2  04:03:49  -2.84  -2.71  -616.655759    4      1      
iter:   3  04:06:22  -3.40  -2.58  -616.532471    4      1      
iter:   4  04:08:56  -3.89  -3.06  -616.504342    4      1      
iter:   5  04:11:33  -3.63  -3.39  -616.495397    3      1      
iter:   6  04:14:03  -4.08  -3.53  -616.496611    3      1      
iter:   7  04:16:26  -4.41  -3.82  -616.499944    3      1      
iter:   8  04:18:59  -4.48  -3.76  -616.497548    3      1      
iter:   9  04:21:32  -4.53  -4.13  -616.497846    3      1      
iter:  10  04:24:06  -4.92  -4.13  -616.497470    3      1      
iter:  11  04:26:40  -5.25  -4.30  -616.496874    3      1      
iter:  12  04:29:12  -5.52  -4.24  -616.497641    3      1      
iter:  13  04:31:46  -5.73  -4.36  -616.497332    2      1      
iter:  14  04:34:18  -5.76  -4.42  -616.497543    3      1      
iter:  15  04:36:50  -6.03  -4.65  -616.497391    2      1      
iter:  16  04:39:12  -6.18  -4.79  -616.497550    3      1      
iter:  17  04:41:45  -6.41  -4.88  -616.497413    2      1      
iter:  18  04:44:17  -6.67  -5.09  -616.497387    2      1      
iter:  19  04:46:49  -6.63  -5.13  -616.497389    2      1      
iter:  20  04:49:20  -7.16  -5.31  -616.497389    2      1      
iter:  21  04:51:53  -7.34  -5.35  -616.497398    2      1      
iter:  22  04:54:25  -7.43  -5.39  -616.497408    2      1      

Converged after 22 iterations.

Dipole moment: (-48.238774, -52.282205, -0.802143) |e|*Ang

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

Kinetic:       +661.583673
Potential:     -822.198279
External:        +0.000000
XC:            -487.252843
Entropy (-ST):   -0.519243
Local:          +31.629663
--------------------------
Free energy:   -616.757030
Extrapolated:  -616.497408

Fermi level: -7.49491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.66969    0.18926
  0   295     -7.56665    0.14934
  0   296     -7.37816    0.05274
  0   297     -6.34471    0.00000

  1   294     -7.66765    0.37737
  1   295     -7.63219    0.35459
  1   296     -7.43558    0.15817
  1   297     -6.11691    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00071    1.97995
  1 Ti   -0.00010    0.00500   -3.01877
  2 Ti    0.00009   -0.00125    3.24178
  3 O    -2.34085   -0.00033   -1.01905
  4 O     2.34060   -0.00034   -1.01902
  5 O    -0.00016   -0.00489    0.67579
  6 O    -0.00034    0.00373   -1.94751
  7 Ti    0.00355    0.00360    2.35883
  8 Ti   -0.00219    0.08470   -0.27632
  9 O    -0.66103    0.00312   -0.08136
 10 O     0.65503    0.00999   -0.09274
 11 O    -0.01017    0.02221   -1.24249
 12 O     0.00011    0.00328    0.01887
 13 Ti   -0.00171   -0.01668   -0.03560
 14 Ti   -0.00119   -0.03275   -0.03349
 15 O    -0.00136   -0.00941    0.00304
 16 O     0.00633    0.00350   -0.00721
 17 O     0.00862    0.01619    0.06973
 18 O     0.01624    0.01109    0.04192
 19 Ti    0.00554   -0.06215    0.00158
 20 Ti    0.01673   -0.10367   -0.17592
 21 O    -0.06511    0.03472    0.04784
 22 O     0.06741    0.03551    0.02908
 23 O    -0.00545    0.03464   -0.00551
 24 O     0.00002    0.00203    1.97914
 25 Ti    0.00002   -0.00663   -3.00553
 26 Ti    0.00011   -0.00024    3.24007
 27 O    -2.34021    0.00083   -1.01850
 28 O     2.33993    0.00087   -1.01853
 29 O    -0.00081    0.00860    0.68619
 30 O    -0.00033    0.00430   -1.94616
 31 Ti    0.00235    0.01228    2.38029
 32 Ti   -0.00425   -0.02457   -0.26342
 33 O    -0.70344    0.02542   -0.05116
 34 O     0.70001    0.02222   -0.05798
 35 O    -0.01113    0.03568   -1.23749
 36 O     0.00074   -0.02015    0.02515
 37 Ti    0.00393    0.00850   -0.05921
 38 Ti   -0.00006    0.01096   -0.02101
 39 O     0.00913   -0.01032    0.00770
 40 O     0.00123   -0.00720    0.00722
 41 O    -0.00467   -0.03439    0.07335
 42 O     0.00050   -0.02555    0.02849
 43 Ti   -0.01441   -0.03046    0.00660
 44 Ti   -0.09859   -0.75608    0.80445
 45 O    -0.03829    0.09740   -0.11967
 46 O     0.00986    0.08627   -0.19172
 47 O    -0.02284    0.00427    0.02726
 48 O     0.00006   -0.00054    1.98137
 49 Ti   -0.00014   -0.00061   -3.01185
 50 Ti    0.00012    0.00217    3.24121
 51 O    -2.33976   -0.00036   -1.01828
 52 O     2.33948   -0.00032   -1.01819
 53 O    -0.00134    0.01590    0.70001
 54 O    -0.00039   -0.00053   -1.94699
 55 Ti    0.00561   -0.00983    2.37988
 56 Ti   -0.00528   -0.05381   -0.30597
 57 O    -0.71092    0.02964   -0.03986
 58 O     0.70404    0.02691   -0.05454
 59 O    -0.00862    0.04741   -1.24773
 60 O     0.00589   -0.00845    0.00979
 61 Ti   -0.00479    0.00919   -0.04244
 62 Ti   -0.00413    0.00072    0.02995
 63 O     0.00366   -0.02324    0.00790
 64 O     0.00005   -0.00614   -0.00302
 65 O     0.01349   -0.00953    0.05153
 66 O     0.00059   -0.00251   -0.01394
 67 Ti    0.00994    0.10985   -0.01528
 68 Ti    0.00460    0.07306   -0.10563
 69 O    -0.14406   -0.14123    0.24804
 70 O     0.15443   -0.14888    0.21025
 71 O     0.00102   -0.03677   -0.02185
 72 N    -0.04549   -2.08415    2.23063
 73 N     0.00417    1.88422   -2.12656
 74 O     0.12703    1.01680   -0.96444

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         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      3.302338    1.599817   24.734383    ( 0.0000,  0.0000,  0.0000)
  73 N      3.297162    0.902039   25.611784    ( 0.0000,  0.0000,  0.0000)
  74 O      3.190070    4.197992   23.638089    ( 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  05:00:41  -2.89   +inf  -616.664016    4      1      
iter:   2  05:03:14  -2.84  -2.69  -616.699395    4      1      
iter:   3  05:05:48  -3.44  -2.57  -616.571311    4      1      
iter:   4  05:08:21  -4.00  -3.03  -616.541080    4      1      
iter:   5  05:10:55  -3.63  -3.36  -616.531024    3      1      
iter:   6  05:13:27  -4.05  -3.46  -616.531688    4      1      
iter:   7  05:16:00  -4.50  -3.70  -616.535371    3      1      
iter:   8  05:18:23  -4.61  -3.73  -616.533074    3      1      
iter:   9  05:20:56  -4.55  -4.09  -616.532972    3      1      
iter:  10  05:23:30  -5.04  -4.09  -616.533192    3      1      
iter:  11  05:26:03  -5.54  -4.11  -616.532397    3      1      
iter:  12  05:28:36  -5.56  -4.14  -616.532726    3      1      
iter:  13  05:31:09  -5.69  -4.34  -616.532578    3      1      
iter:  14  05:33:42  -5.73  -4.40  -616.532656    3      1      
iter:  15  05:36:14  -5.81  -4.50  -616.532423    2      1      
iter:  16  05:38:36  -5.96  -4.62  -616.532514    2      1      
iter:  17  05:41:07  -6.49  -4.80  -616.532547    3      1      
iter:  18  05:43:39  -6.54  -4.91  -616.532662    3      1      
iter:  19  05:46:11  -6.87  -4.96  -616.532536    2      1      
iter:  20  05:48:43  -6.84  -5.12  -616.532563    2      1      
iter:  21  05:51:15  -6.99  -5.28  -616.532574    2      1      
iter:  22  05:53:46  -7.31  -5.34  -616.532561    2      1      
iter:  23  05:55:57  -7.38  -5.44  -616.532598    2      1      
iter:  24  05:58:00  -7.83  -5.51  -616.532563    2      1      

Converged after 24 iterations.

Dipole moment: (-48.238115, -52.265183, -0.806824) |e|*Ang

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

Kinetic:       +662.825194
Potential:     -823.217806
External:        +0.000000
XC:            -487.510904
Entropy (-ST):   -0.518998
Local:          +31.630452
--------------------------
Free energy:   -616.792062
Extrapolated:  -616.532563

Fermi level: -7.49920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.67386    0.18923
  0   295     -7.56873    0.14826
  0   296     -7.38133    0.05229
  0   297     -6.34886    0.00000

  1   294     -7.67031    0.37643
  1   295     -7.63579    0.35410
  1   296     -7.43871    0.15699
  1   297     -6.12106    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00071    1.98016
  1 Ti   -0.00010    0.00501   -3.01847
  2 Ti    0.00009   -0.00126    3.24186
  3 O    -2.34084   -0.00033   -1.01903
  4 O     2.34058   -0.00034   -1.01899
  5 O    -0.00016   -0.00490    0.67540
  6 O    -0.00034    0.00373   -1.94754
  7 Ti    0.00355    0.00354    2.35865
  8 Ti   -0.00219    0.08471   -0.27547
  9 O    -0.66084    0.00311   -0.08142
 10 O     0.65484    0.00998   -0.09281
 11 O    -0.01016    0.02219   -1.24260
 12 O     0.00011    0.00330    0.01733
 13 Ti   -0.00172   -0.01603   -0.03322
 14 Ti   -0.00117   -0.03229   -0.03010
 15 O    -0.00149   -0.00996    0.00264
 16 O     0.00646    0.00294   -0.00761
 17 O     0.00865    0.01531    0.06456
 18 O     0.01616    0.00935    0.03802
 19 Ti    0.00569   -0.05937   -0.00023
 20 Ti    0.01612   -0.08982   -0.17231
 21 O    -0.06187    0.03407    0.04788
 22 O     0.06428    0.03485    0.02915
 23 O    -0.00530    0.03137   -0.00503
 24 O     0.00002    0.00203    1.97935
 25 Ti    0.00002   -0.00663   -3.00522
 26 Ti    0.00011   -0.00023    3.24015
 27 O    -2.34019    0.00082   -1.01848
 28 O     2.33991    0.00087   -1.01850
 29 O    -0.00081    0.00860    0.68571
 30 O    -0.00033    0.00429   -1.94621
 31 Ti    0.00235    0.01228    2.38013
 32 Ti   -0.00425   -0.02455   -0.26237
 33 O    -0.70324    0.02539   -0.05125
 34 O     0.69980    0.02218   -0.05807
 35 O    -0.01112    0.03569   -1.23765
 36 O     0.00074   -0.01998    0.02311
 37 Ti    0.00393    0.00869   -0.05526
 38 Ti   -0.00006    0.01042   -0.01853
 39 O     0.00879   -0.01004    0.00723
 40 O     0.00155   -0.00692    0.00675
 41 O    -0.00468   -0.03374    0.06758
 42 O     0.00044   -0.02462    0.02482
 43 Ti   -0.01378   -0.02570    0.00677
 44 Ti   -0.09828   -0.71284    0.72351
 45 O    -0.03433    0.08380   -0.11470
 46 O     0.00639    0.07254   -0.18818
 47 O    -0.02368    0.00460    0.02346
 48 O     0.00006   -0.00054    1.98159
 49 Ti   -0.00014   -0.00062   -3.01154
 50 Ti    0.00012    0.00218    3.24130
 51 O    -2.33974   -0.00036   -1.01826
 52 O     2.33947   -0.00031   -1.01817
 53 O    -0.00134    0.01590    0.69964
 54 O    -0.00039   -0.00052   -1.94703
 55 Ti    0.00561   -0.00977    2.37972
 56 Ti   -0.00529   -0.05384   -0.30519
 57 O    -0.71074    0.02967   -0.03994
 58 O     0.70386    0.02695   -0.05461
 59 O    -0.00862    0.04740   -1.24776
 60 O     0.00589   -0.00856    0.00842
 61 Ti   -0.00472    0.00796   -0.03952
 62 Ti   -0.00412    0.00074    0.03043
 63 O     0.00324   -0.02288    0.00756
 64 O     0.00043   -0.00579   -0.00336
 65 O     0.01348   -0.00919    0.04737
 66 O     0.00061   -0.00163   -0.01637
 67 Ti    0.01009    0.10189   -0.01392
 68 Ti    0.00444    0.06187   -0.09973
 69 O    -0.13349   -0.12579    0.23694
 70 O     0.14366   -0.13283    0.19699
 71 O     0.00108   -0.03481   -0.02100
 72 N    -0.05403   -1.60407    1.64966
 73 N    -0.00605    1.38591   -1.53866
 74 O     0.12529    0.93218   -0.86382

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         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      3.303604    1.595495   24.737921    ( 0.0000,  0.0000,  0.0000)
  73 N      3.298343    0.906299   25.615704    ( 0.0000,  0.0000,  0.0000)
  74 O      3.188936    4.213832   23.636216    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:03:11  -2.95   +inf  -616.660737    4      1      
iter:   2  06:05:13  -2.94  -2.75  -616.693646    4      1      
iter:   3  06:07:15  -3.53  -2.60  -616.588771    4      1      
iter:   4  06:09:18  -4.05  -3.11  -616.564749    4      1      
iter:   5  06:11:20  -3.74  -3.45  -616.556740    3      1      
iter:   6  06:13:22  -4.17  -3.53  -616.558743    4      1      
iter:   7  06:15:24  -4.59  -3.91  -616.561288    3      1      
iter:   8  06:17:26  -4.71  -3.81  -616.559431    3      1      
iter:   9  06:19:28  -4.65  -4.16  -616.559217    3      1      
iter:  10  06:21:30  -5.23  -4.16  -616.559502    2      1      
iter:  11  06:23:32  -5.59  -4.17  -616.558657    3      1      
iter:  12  06:25:34  -5.53  -4.18  -616.558773    2      1      
iter:  13  06:27:37  -5.77  -4.38  -616.558977    3      1      
iter:  14  06:29:39  -5.88  -4.47  -616.559143    3      1      
iter:  15  06:31:41  -5.89  -4.51  -616.558887    2      1      
iter:  16  06:33:43  -6.32  -4.78  -616.559031    3      1      
iter:  17  06:35:45  -6.61  -4.82  -616.558880    3      1      
iter:  18  06:37:47  -6.69  -4.92  -616.559044    3      1      
iter:  19  06:39:49  -6.98  -4.99  -616.558890    2      1      
iter:  20  06:41:51  -7.14  -5.10  -616.558893    2      1      
iter:  21  06:43:53  -6.75  -5.13  -616.558955    3      1      
iter:  22  06:45:55  -7.14  -5.47  -616.558958    2      1      
iter:  23  06:47:57  -7.46  -5.48  -616.558940    2      1      

Converged after 23 iterations.

Dipole moment: (-48.237554, -52.249793, -0.810454) |e|*Ang

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

Kinetic:       +663.863540
Potential:     -824.066434
External:        +0.000000
XC:            -487.727385
Entropy (-ST):   -0.518747
Local:          +31.630714
--------------------------
Free energy:   -616.818313
Extrapolated:  -616.558940

Fermi level: -7.50261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.67719    0.18921
  0   295     -7.57003    0.14721
  0   296     -7.38371    0.05188
  0   297     -6.35224    0.00000

  1   294     -7.67216    0.37553
  1   295     -7.63856    0.35364
  1   296     -7.44106    0.15592
  1   297     -6.12444    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00071    1.97995
  1 Ti   -0.00010    0.00502   -3.01843
  2 Ti    0.00009   -0.00126    3.24156
  3 O    -2.34076   -0.00033   -1.01911
  4 O     2.34050   -0.00034   -1.01908
  5 O    -0.00016   -0.00491    0.67518
  6 O    -0.00034    0.00372   -1.94752
  7 Ti    0.00355    0.00350    2.35870
  8 Ti   -0.00219    0.08477   -0.27462
  9 O    -0.66066    0.00311   -0.08148
 10 O     0.65466    0.00998   -0.09287
 11 O    -0.01017    0.02216   -1.24264
 12 O     0.00012    0.00326    0.01604
 13 Ti   -0.00173   -0.01535   -0.03106
 14 Ti   -0.00116   -0.03197   -0.02704
 15 O    -0.00172   -0.01049    0.00237
 16 O     0.00668    0.00237   -0.00788
 17 O     0.00871    0.01443    0.05915
 18 O     0.01605    0.00763    0.03419
 19 Ti    0.00574   -0.05693   -0.00009
 20 Ti    0.01549   -0.07688   -0.16701
 21 O    -0.05896    0.03348    0.04964
 22 O     0.06148    0.03423    0.03089
 23 O    -0.00534    0.02780   -0.00266
 24 O     0.00002    0.00203    1.97914
 25 Ti    0.00002   -0.00663   -3.00514
 26 Ti    0.00011   -0.00023    3.23986
 27 O    -2.34011    0.00082   -1.01856
 28 O     2.33983    0.00087   -1.01859
 29 O    -0.00081    0.00861    0.68542
 30 O    -0.00033    0.00429   -1.94619
 31 Ti    0.00235    0.01234    2.38021
 32 Ti   -0.00425   -0.02454   -0.26134
 33 O    -0.70306    0.02537   -0.05132
 34 O     0.69961    0.02216   -0.05814
 35 O    -0.01112    0.03570   -1.23771
 36 O     0.00074   -0.01982    0.02130
 37 Ti    0.00392    0.00881   -0.05165
 38 Ti   -0.00006    0.00987   -0.01675
 39 O     0.00839   -0.00978    0.00693
 40 O     0.00193   -0.00666    0.00646
 41 O    -0.00467   -0.03303    0.06192
 42 O     0.00035   -0.02370    0.02119
 43 Ti   -0.01318   -0.02162    0.00821
 44 Ti   -0.09734   -0.66918    0.64470
 45 O    -0.02996    0.07044   -0.10862
 46 O     0.00273    0.05916   -0.18310
 47 O    -0.02434    0.00504    0.02138
 48 O     0.00006   -0.00054    1.98138
 49 Ti   -0.00014   -0.00063   -3.01147
 50 Ti    0.00012    0.00218    3.24100
 51 O    -2.33966   -0.00035   -1.01834
 52 O     2.33939   -0.00031   -1.01825
 53 O    -0.00134    0.01591    0.69944
 54 O    -0.00039   -0.00051   -1.94701
 55 Ti    0.00561   -0.00979    2.37979
 56 Ti   -0.00529   -0.05389   -0.30443
 57 O    -0.71057    0.02970   -0.04001
 58 O     0.70369    0.02697   -0.05468
 59 O    -0.00862    0.04739   -1.24775
 60 O     0.00589   -0.00862    0.00729
 61 Ti   -0.00465    0.00678   -0.03690
 62 Ti   -0.00412    0.00094    0.03066
 63 O     0.00279   -0.02253    0.00740
 64 O     0.00085   -0.00545   -0.00353
 65 O     0.01348   -0.00888    0.04296
 66 O     0.00062   -0.00077   -0.01870
 67 Ti    0.01015    0.09485   -0.01109
 68 Ti    0.00439    0.05135   -0.09175
 69 O    -0.12323   -0.11068    0.22747
 70 O     0.13312   -0.11713    0.18575
 71 O     0.00112   -0.03256   -0.01836
 72 N    -0.05330   -1.18062    1.14578
 73 N    -0.01037    0.96134   -1.04503
 74 O     0.13799    0.83010   -0.76977

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         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      3.304394    1.591639   24.743153    ( 0.0000,  0.0000,  0.0000)
  73 N      3.299282    0.908209   25.618026    ( 0.0000,  0.0000,  0.0000)
  74 O      3.189373    4.229238   23.635165    ( 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  06:59:52  -2.99   +inf  -616.686010    4      1      
iter:   2  07:01:54  -2.94  -2.74  -616.716282    4      1      
iter:   3  07:03:56  -3.55  -2.59  -616.610890    4      1      
iter:   4  07:05:58  -4.12  -3.10  -616.586624    4      1      
iter:   5  07:08:00  -3.73  -3.43  -616.578167    3      1      
iter:   6  07:10:02  -4.17  -3.47  -616.579986    4      1      
iter:   7  07:12:04  -4.67  -3.85  -616.582603    3      1      
iter:   8  07:14:06  -4.78  -3.79  -616.580740    3      1      
iter:   9  07:16:08  -4.66  -4.12  -616.580253    3      1      
iter:  10  07:18:10  -5.30  -4.14  -616.580646    2      1      
iter:  11  07:20:12  -5.67  -4.14  -616.579968    2      1      
iter:  12  07:22:14  -5.61  -4.17  -616.579797    2      1      
iter:  13  07:24:16  -5.86  -4.32  -616.580096    3      1      
iter:  14  07:26:18  -6.02  -4.44  -616.580173    3      1      
iter:  15  07:28:21  -6.05  -4.52  -616.580227    3      1      
iter:  16  07:30:23  -6.28  -4.71  -616.580048    2      1      
iter:  17  07:32:25  -6.59  -4.84  -616.580167    2      1      
iter:  18  07:34:27  -6.87  -5.00  -616.580078    2      1      
iter:  19  07:36:29  -7.28  -5.20  -616.580063    2      1      
iter:  20  07:38:31  -7.03  -5.25  -616.580056    3      1      
iter:  21  07:40:34  -7.14  -5.33  -616.580081    2      1      
iter:  22  07:42:36  -7.32  -5.51  -616.580070    2      1      
iter:  23  07:44:38  -7.68  -5.57  -616.580073    2      1      

Converged after 23 iterations.

Dipole moment: (-48.237383, -52.244278, -0.813939) |e|*Ang

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

Kinetic:       +665.001302
Potential:     -824.991878
External:        +0.000000
XC:            -487.961135
Entropy (-ST):   -0.518547
Local:          +31.630912
--------------------------
Free energy:   -616.839346
Extrapolated:  -616.580073

Fermi level: -7.50583

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.68036    0.18919
  0   295     -7.57149    0.14633
  0   296     -7.38607    0.05153
  0   297     -6.35541    0.00000

  1   294     -7.67408    0.37477
  1   295     -7.64125    0.35325
  1   296     -7.44340    0.15502
  1   297     -6.12761    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00071    1.98005
  1 Ti   -0.00010    0.00504   -3.01816
  2 Ti    0.00009   -0.00125    3.24158
  3 O    -2.34073   -0.00033   -1.01903
  4 O     2.34048   -0.00034   -1.01899
  5 O    -0.00016   -0.00491    0.67496
  6 O    -0.00034    0.00372   -1.94761
  7 Ti    0.00355    0.00347    2.35852
  8 Ti   -0.00219    0.08480   -0.27401
  9 O    -0.66055    0.00311   -0.08158
 10 O     0.65455    0.00998   -0.09297
 11 O    -0.01017    0.02213   -1.24269
 12 O     0.00013    0.00322    0.01494
 13 Ti   -0.00170   -0.01474   -0.02914
 14 Ti   -0.00116   -0.03168   -0.02400
 15 O    -0.00181   -0.01102    0.00218
 16 O     0.00676    0.00180   -0.00809
 17 O     0.00881    0.01368    0.05485
 18 O     0.01587    0.00610    0.03088
 19 Ti    0.00577   -0.05460   -0.00061
 20 Ti    0.01435   -0.06569   -0.16403
 21 O    -0.05661    0.03303    0.05059
 22 O     0.05917    0.03381    0.03182
 23 O    -0.00541    0.02485   -0.00095
 24 O     0.00002    0.00203    1.97924
 25 Ti    0.00002   -0.00662   -3.00485
 26 Ti    0.00011   -0.00024    3.23989
 27 O    -2.34009    0.00082   -1.01848
 28 O     2.33981    0.00086   -1.01851
 29 O    -0.00081    0.00861    0.68514
 30 O    -0.00033    0.00428   -1.94629
 31 Ti    0.00235    0.01239    2.38004
 32 Ti   -0.00425   -0.02453   -0.26060
 33 O    -0.70293    0.02535   -0.05143
 34 O     0.69948    0.02214   -0.05825
 35 O    -0.01112    0.03571   -1.23778
 36 O     0.00074   -0.01965    0.01978
 37 Ti    0.00386    0.00892   -0.04837
 38 Ti   -0.00005    0.00939   -0.01482
 39 O     0.00817   -0.00951    0.00669
 40 O     0.00215   -0.00639    0.00623
 41 O    -0.00463   -0.03234    0.05728
 42 O     0.00023   -0.02281    0.01823
 43 Ti   -0.01216   -0.01773    0.00908
 44 Ti   -0.09469   -0.63068    0.58339
 45 O    -0.02720    0.05977   -0.10295
 46 O     0.00130    0.04870   -0.17676
 47 O    -0.02440    0.00534    0.01916
 48 O     0.00006   -0.00053    1.98149
 49 Ti   -0.00014   -0.00065   -3.01119
 50 Ti    0.00012    0.00217    3.24102
 51 O    -2.33963   -0.00035   -1.01826
 52 O     2.33936   -0.00031   -1.01817
 53 O    -0.00135    0.01591    0.69924
 54 O    -0.00039   -0.00051   -1.94710
 55 Ti    0.00561   -0.00981    2.37963
 56 Ti   -0.00529   -0.05392   -0.30388
 57 O    -0.71047    0.02971   -0.04012
 58 O     0.70358    0.02698   -0.05479
 59 O    -0.00862    0.04737   -1.24776
 60 O     0.00589   -0.00868    0.00634
 61 Ti   -0.00459    0.00571   -0.03454
 62 Ti   -0.00414    0.00108    0.03096
 63 O     0.00248   -0.02221    0.00732
 64 O     0.00112   -0.00511   -0.00363
 65 O     0.01347   -0.00865    0.03959
 66 O     0.00064   -0.00011   -0.02050
 67 Ti    0.01000    0.08821   -0.00900
 68 Ti    0.00452    0.04243   -0.08569
 69 O    -0.11498   -0.09882    0.21737
 70 O     0.12440   -0.10457    0.17518
 71 O     0.00119   -0.03084   -0.01665
 72 N    -0.03972   -0.68059    0.52320
 73 N    -0.01164    0.48499   -0.45036
 74 O     0.13542    0.83137   -0.68340

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         Ti            
           Ti   O Ti  O           
        OTi O 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      3.305506    1.586998   24.746467    ( 0.0000,  0.0000,  0.0000)
  73 N      3.300563    0.910663   25.622303    ( 0.0000,  0.0000,  0.0000)
  74 O      3.190266    4.245114   23.634649    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:59:09  -3.04   +inf  -616.651607    4      1      
iter:   2  08:01:11  -3.16  -2.89  -616.666539    4      1      
iter:   3  08:03:13  -3.71  -2.69  -616.612019    3      1      
iter:   4  08:05:15  -4.16  -3.31  -616.598910    3      1      
iter:   5  08:07:17  -3.98  -3.66  -616.594121    3      1      
iter:   6  08:09:19  -4.32  -3.63  -616.598545    4      1      
iter:   7  08:11:21  -4.80  -3.90  -616.598675    2      1      
iter:   8  08:13:22  -4.84  -3.92  -616.596861    3      1      
iter:   9  08:15:24  -4.83  -4.27  -616.596825    3      1      
iter:  10  08:17:26  -5.43  -4.26  -616.596999    3      1      
iter:  11  08:19:28  -5.64  -4.32  -616.596118    3      1      
iter:  12  08:21:30  -5.81  -4.29  -616.596511    3      1      
iter:  13  08:23:32  -5.99  -4.49  -616.596670    3      1      
iter:  14  08:25:34  -5.97  -4.61  -616.596699    2      1      
iter:  15  08:27:36  -6.44  -4.76  -616.596626    2      1      
iter:  16  08:29:38  -6.59  -4.82  -616.596697    3      1      
iter:  17  08:31:40  -6.39  -4.98  -616.596582    3      1      
iter:  18  08:33:43  -7.04  -5.12  -616.596590    2      1      
iter:  19  08:35:57  -7.23  -5.28  -616.596582    2      1      
iter:  20  08:38:11  -7.49  -5.34  -616.596597    2      1      

Converged after 20 iterations.

Dipole moment: (-48.237335, -52.236682, -0.817593) |e|*Ang

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

Kinetic:       +665.743386
Potential:     -825.595789
External:        +0.000000
XC:            -488.114038
Entropy (-ST):   -0.518432
Local:          +31.629059
--------------------------
Free energy:   -616.855813
Extrapolated:  -616.596597

Fermi level: -7.50938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.68377    0.18915
  0   295     -7.57337    0.14550
  0   296     -7.38883    0.05122
  0   297     -6.35891    0.00000

  1   294     -7.67635    0.37402
  1   295     -7.64431    0.35290
  1   296     -7.44615    0.15422
  1   297     -6.13110    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00069    1.97959
  1 Ti   -0.00010    0.00505   -3.01832
  2 Ti    0.00009   -0.00124    3.24117
  3 O    -2.34064   -0.00033   -1.01914
  4 O     2.34039   -0.00034   -1.01911
  5 O    -0.00016   -0.00492    0.67487
  6 O    -0.00034    0.00371   -1.94752
  7 Ti    0.00355    0.00348    2.35860
  8 Ti   -0.00219    0.08486   -0.27339
  9 O    -0.66041    0.00311   -0.08161
 10 O     0.65441    0.00998   -0.09299
 11 O    -0.01017    0.02210   -1.24270
 12 O     0.00014    0.00319    0.01393
 13 Ti   -0.00166   -0.01406   -0.02754
 14 Ti   -0.00116   -0.03138   -0.02133
 15 O    -0.00199   -0.01157    0.00189
 16 O     0.00693    0.00120   -0.00841
 17 O     0.00892    0.01291    0.05051
 18 O     0.01564    0.00459    0.02744
 19 Ti    0.00571   -0.05234    0.00005
 20 Ti    0.01318   -0.05617   -0.15985
 21 O    -0.05452    0.03239    0.05182
 22 O     0.05712    0.03318    0.03299
 23 O    -0.00566    0.02190    0.00089
 24 O     0.00002    0.00204    1.97878
 25 Ti    0.00002   -0.00662   -3.00497
 26 Ti    0.00011   -0.00024    3.23949
 27 O    -2.34001    0.00082   -1.01859
 28 O     2.33973    0.00086   -1.01861
 29 O    -0.00082    0.00862    0.68500
 30 O    -0.00033    0.00428   -1.94620
 31 Ti    0.00234    0.01244    2.38015
 32 Ti   -0.00424   -0.02454   -0.25985
 33 O    -0.70278    0.02533   -0.05145
 34 O     0.69933    0.02212   -0.05827
 35 O    -0.01112    0.03572   -1.23780
 36 O     0.00075   -0.01950    0.01842
 37 Ti    0.00379    0.00891   -0.04564
 38 Ti   -0.00005    0.00887   -0.01344
 39 O     0.00795   -0.00923    0.00631
 40 O     0.00237   -0.00612    0.00587
 41 O    -0.00456   -0.03158    0.05266
 42 O     0.00008   -0.02187    0.01516
 43 Ti   -0.01119   -0.01464    0.01057
 44 Ti   -0.09166   -0.59270    0.53326
 45 O    -0.02489    0.05036   -0.09650
 46 O     0.00061    0.03956   -0.16924
 47 O    -0.02435    0.00593    0.01772
 48 O     0.00006   -0.00053    1.98104
 49 Ti   -0.00014   -0.00067   -3.01133
 50 Ti    0.00012    0.00217    3.24061
 51 O    -2.33955   -0.00035   -1.01837
 52 O     2.33927   -0.00031   -1.01828
 53 O    -0.00135    0.01592    0.69917
 54 O    -0.00039   -0.00050   -1.94702
 55 Ti    0.00561   -0.00987    2.37971
 56 Ti   -0.00529   -0.05396   -0.30335
 57 O    -0.71033    0.02973   -0.04015
 58 O     0.70345    0.02700   -0.05482
 59 O    -0.00862    0.04737   -1.24774
 60 O     0.00589   -0.00874    0.00552
 61 Ti   -0.00452    0.00465   -0.03276
 62 Ti   -0.00417    0.00129    0.03078
 63 O     0.00217   -0.02186    0.00714
 64 O     0.00141   -0.00475   -0.00383
 65 O     0.01344   -0.00850    0.03622
 66 O     0.00068    0.00048   -0.02230
 67 Ti    0.00972    0.08238   -0.00574
 68 Ti    0.00474    0.03495   -0.07847
 69 O    -0.10765   -0.08816    0.20797
 70 O     0.11653   -0.09319    0.16569
 71 O     0.00125   -0.02949   -0.01459
 72 N    -0.02157   -0.38924    0.14147
 73 N    -0.01743    0.19119   -0.09576
 74 O     0.12559    0.74973   -0.65280

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         Ti            
           Ti   O Ti  O           
        OTi O 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      3.306856    1.582476   24.749143    ( 0.0000,  0.0000,  0.0000)
  73 N      3.301640    0.912945   25.626574    ( 0.0000,  0.0000,  0.0000)
  74 O      3.191434    4.260710   23.633927    ( 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  08:56:08  -3.07   +inf  -616.657108    4      1      
iter:   2  08:58:22  -3.22  -2.93  -616.667164    4      1      
iter:   3  09:00:37  -3.75  -2.72  -616.623163    3      1      
iter:   4  09:02:51  -4.18  -3.37  -616.611905    3      1      
iter:   5  09:05:05  -4.06  -3.73  -616.607656    3      1      
iter:   6  09:07:19  -4.36  -3.71  -616.612065    4      1      
iter:   7  09:09:33  -4.81  -3.93  -616.611905    2      1      
iter:   8  09:11:46  -4.87  -3.98  -616.610237    3      1      
iter:   9  09:14:00  -4.91  -4.32  -616.610197    3      1      
iter:  10  09:16:14  -5.47  -4.33  -616.610388    3      1      
iter:  11  09:18:28  -5.65  -4.38  -616.609734    2      1      
iter:  12  09:20:42  -5.84  -4.38  -616.609964    2      1      
iter:  13  09:22:56  -6.01  -4.55  -616.610105    2      1      
iter:  14  09:25:10  -6.12  -4.68  -616.610161    2      1      
iter:  15  09:27:23  -6.52  -4.82  -616.610054    2      1      
iter:  16  09:29:37  -6.75  -4.90  -616.610143    2      1      
iter:  17  09:31:51  -6.69  -4.96  -616.610032    3      1      
iter:  18  09:34:04  -7.19  -5.21  -616.610025    2      1      
iter:  19  09:36:18  -7.33  -5.27  -616.610052    2      1      
iter:  20  09:38:31  -7.40  -5.46  -616.610061    2      1      

Converged after 20 iterations.

Dipole moment: (-48.237275, -52.229860, -0.820844) |e|*Ang

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

Kinetic:       +666.412204
Potential:     -826.142633
External:        +0.000000
XC:            -488.248921
Entropy (-ST):   -0.518217
Local:          +31.628397
--------------------------
Free energy:   -616.869170
Extrapolated:  -616.610061

Fermi level: -7.51232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.68670    0.18915
  0   295     -7.57471    0.14469
  0   296     -7.39100    0.05092
  0   297     -6.36180    0.00000

  1   294     -7.67812    0.37332
  1   295     -7.64674    0.35252
  1   296     -7.44829    0.15341
  1   297     -6.13400    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00069    1.98001
  1 Ti   -0.00010    0.00505   -3.01798
  2 Ti    0.00009   -0.00126    3.24133
  3 O    -2.34068   -0.00033   -1.01897
  4 O     2.34043   -0.00034   -1.01894
  5 O    -0.00016   -0.00494    0.67464
  6 O    -0.00034    0.00370   -1.94763
  7 Ti    0.00355    0.00338    2.35858
  8 Ti   -0.00219    0.08487   -0.27261
  9 O    -0.66026    0.00310   -0.08166
 10 O     0.65426    0.00997   -0.09305
 11 O    -0.01017    0.02208   -1.24273
 12 O     0.00014    0.00318    0.01291
 13 Ti   -0.00162   -0.01331   -0.02581
 14 Ti   -0.00114   -0.03093   -0.01835
 15 O    -0.00209   -0.01209    0.00169
 16 O     0.00702    0.00064   -0.00864
 17 O     0.00902    0.01224    0.04685
 18 O     0.01547    0.00320    0.02454
 19 Ti    0.00574   -0.04941   -0.00124
 20 Ti    0.01192   -0.04599   -0.15744
 21 O    -0.05232    0.03182    0.05157
 22 O     0.05491    0.03271    0.03277
 23 O    -0.00568    0.01950    0.00146
 24 O     0.00002    0.00204    1.97920
 25 Ti    0.00002   -0.00662   -3.00463
 26 Ti    0.00011   -0.00023    3.23964
 27 O    -2.34005    0.00082   -1.01843
 28 O     2.33977    0.00086   -1.01845
 29 O    -0.00082    0.00863    0.68471
 30 O    -0.00033    0.00428   -1.94632
 31 Ti    0.00235    0.01245    2.38014
 32 Ti   -0.00424   -0.02452   -0.25894
 33 O    -0.70263    0.02530   -0.05151
 34 O     0.69918    0.02210   -0.05833
 35 O    -0.01112    0.03573   -1.23785
 36 O     0.00075   -0.01934    0.01702
 37 Ti    0.00369    0.00886   -0.04261
 38 Ti   -0.00003    0.00820   -0.01163
 39 O     0.00776   -0.00897    0.00606
 40 O     0.00257   -0.00587    0.00563
 41 O    -0.00451   -0.03092    0.04859
 42 O    -0.00002   -0.02106    0.01266
 43 Ti   -0.01004   -0.01168    0.01038
 44 Ti   -0.08828   -0.55663    0.47737
 45 O    -0.02295    0.04132   -0.09135
 46 O     0.00024    0.03087   -0.16243
 47 O    -0.02405    0.00626    0.01467
 48 O     0.00006   -0.00053    1.98147
 49 Ti   -0.00014   -0.00067   -3.01098
 50 Ti    0.00012    0.00218    3.24078
 51 O    -2.33959   -0.00035   -1.01820
 52 O     2.33931   -0.00030   -1.01812
 53 O    -0.00135    0.01592    0.69896
 54 O    -0.00039   -0.00049   -1.94713
 55 Ti    0.00561   -0.00978    2.37970
 56 Ti   -0.00529   -0.05398   -0.30267
 57 O    -0.71020    0.02976   -0.04021
 58 O     0.70331    0.02703   -0.05488
 59 O    -0.00861    0.04736   -1.24770
 60 O     0.00589   -0.00882    0.00462
 61 Ti   -0.00447    0.00355   -0.03084
 62 Ti   -0.00420    0.00148    0.03062
 63 O     0.00189   -0.02154    0.00697
 64 O     0.00166   -0.00440   -0.00401
 65 O     0.01342   -0.00827    0.03358
 66 O     0.00070    0.00104   -0.02381
 67 Ti    0.00947    0.07609   -0.00466
 68 Ti    0.00500    0.02752   -0.07384
 69 O    -0.10032   -0.07812    0.19681
 70 O     0.10861   -0.08244    0.15468
 71 O     0.00134   -0.02831   -0.01390
 72 N    -0.01296   -0.16981   -0.17064
 73 N    -0.02398   -0.02810    0.20449
 74 O     0.12014    0.70244   -0.56584

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         Ti            
           Ti   O Ti  O           
        OTi O 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      3.307872    1.578213   24.753683    ( 0.0000,  0.0000,  0.0000)
  73 N      3.301610    0.912009   25.628403    ( 0.0000,  0.0000,  0.0000)
  74 O      3.195827    4.276896   23.635411    ( 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  09:52:49  -3.06   +inf  -616.665338    4      1      
iter:   2  09:55:03  -3.22  -2.93  -616.672851    4      1      
iter:   3  09:57:18  -3.80  -2.72  -616.631607    3      1      
iter:   4  09:59:32  -4.24  -3.38  -616.621495    3      1      
iter:   5  10:01:45  -4.03  -3.68  -616.617115    3      1      
iter:   6  10:03:59  -4.42  -3.60  -616.621276    4      1      
iter:   7  10:06:14  -4.82  -3.93  -616.621229    3      1      
iter:   8  10:08:28  -4.93  -3.99  -616.619724    3      1      
iter:   9  10:10:42  -4.93  -4.26  -616.620190    3      1      
iter:  10  10:12:57  -5.47  -4.19  -616.619961    2      1      
iter:  11  10:15:11  -5.88  -4.22  -616.619823    3      1      
iter:  12  10:17:25  -5.56  -4.28  -616.619524    3      1      
iter:  13  10:19:40  -5.77  -4.51  -616.619772    3      1      
iter:  14  10:21:54  -6.19  -4.53  -616.619633    2      1      
iter:  15  10:24:08  -6.41  -4.62  -616.619686    3      1      
iter:  16  10:26:22  -6.36  -4.68  -616.619435    2      1      
iter:  17  10:28:36  -6.66  -4.87  -616.619620    3      1      
iter:  18  10:30:51  -7.08  -5.03  -616.619532    2      1      
iter:  19  10:33:04  -7.34  -5.12  -616.619597    2      1      
iter:  20  10:35:17  -7.67  -5.30  -616.619565    2      1      

Converged after 20 iterations.

Dipole moment: (-48.238018, -52.236619, -0.823617) |e|*Ang

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

Kinetic:       +667.118573
Potential:     -826.716358
External:        +0.000000
XC:            -488.392747
Entropy (-ST):   -0.518281
Local:          +31.630107
--------------------------
Free energy:   -616.878705
Extrapolated:  -616.619565

Fermi level: -7.51502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.68925    0.18911
  0   295     -7.57644    0.14420
  0   296     -7.39325    0.05074
  0   297     -6.36437    0.00000

  1   294     -7.68002    0.37284
  1   295     -7.64919    0.35234
  1   296     -7.45056    0.15298
  1   297     -6.13657    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00069    1.97939
  1 Ti   -0.00010    0.00507   -3.01823
  2 Ti    0.00009   -0.00124    3.24084
  3 O    -2.34054   -0.00033   -1.01932
  4 O     2.34029   -0.00034   -1.01929
  5 O    -0.00016   -0.00494    0.67441
  6 O    -0.00034    0.00371   -1.94759
  7 Ti    0.00355    0.00336    2.35826
  8 Ti   -0.00218    0.08488   -0.27254
  9 O    -0.66023    0.00310   -0.08176
 10 O     0.65423    0.00997   -0.09314
 11 O    -0.01017    0.02206   -1.24285
 12 O     0.00015    0.00310    0.01218
 13 Ti   -0.00152   -0.01270   -0.02480
 14 Ti   -0.00116   -0.03068   -0.01570
 15 O    -0.00211   -0.01269    0.00149
 16 O     0.00703   -0.00005   -0.00891
 17 O     0.00921    0.01166    0.04395
 18 O     0.01512    0.00199    0.02185
 19 Ti    0.00556   -0.04716   -0.00059
 20 Ti    0.00996   -0.04025   -0.15639
 21 O    -0.05150    0.03125    0.05355
 22 O     0.05398    0.03227    0.03475
 23 O    -0.00599    0.01721    0.00289
 24 O     0.00002    0.00204    1.97858
 25 Ti    0.00002   -0.00661   -3.00484
 26 Ti    0.00011   -0.00024    3.23917
 27 O    -2.33991    0.00082   -1.01878
 28 O     2.33963    0.00086   -1.01880
 29 O    -0.00082    0.00863    0.68445
 30 O    -0.00033    0.00427   -1.94629
 31 Ti    0.00234    0.01250    2.37982
 32 Ti   -0.00424   -0.02450   -0.25881
 33 O    -0.70257    0.02530   -0.05163
 34 O     0.69912    0.02209   -0.05845
 35 O    -0.01113    0.03575   -1.23800
 36 O     0.00075   -0.01913    0.01612
 37 Ti    0.00352    0.00866   -0.04074
 38 Ti   -0.00001    0.00779   -0.01015
 39 O     0.00770   -0.00865    0.00570
 40 O     0.00267   -0.00560    0.00531
 41 O    -0.00435   -0.03008    0.04558
 42 O    -0.00026   -0.01996    0.01040
 43 Ti   -0.00856   -0.00971    0.01172
 44 Ti   -0.08206   -0.52627    0.46961
 45 O    -0.02371    0.03686   -0.08324
 46 O     0.00400    0.02713   -0.14941
 47 O    -0.02277    0.00685    0.01418
 48 O     0.00006   -0.00052    1.98085
 49 Ti   -0.00014   -0.00069   -3.01121
 50 Ti    0.00012    0.00217    3.24030
 51 O    -2.33945   -0.00035   -1.01855
 52 O     2.33917   -0.00031   -1.01846
 53 O    -0.00135    0.01592    0.69874
 54 O    -0.00039   -0.00049   -1.94708
 55 Ti    0.00561   -0.00981    2.37940
 56 Ti   -0.00529   -0.05400   -0.30263
 57 O    -0.71017    0.02976   -0.04031
 58 O     0.70328    0.02703   -0.05499
 59 O    -0.00861    0.04734   -1.24776
 60 O     0.00588   -0.00888    0.00409
 61 Ti   -0.00442    0.00275   -0.02990
 62 Ti   -0.00428    0.00162    0.03031
 63 O     0.00173   -0.02116    0.00686
 64 O     0.00181   -0.00397   -0.00414
 65 O     0.01338   -0.00831    0.03166
 66 O     0.00076    0.00113   -0.02462
 67 Ti    0.00865    0.07145   -0.00158
 68 Ti    0.00561    0.02380   -0.06843
 69 O    -0.09661   -0.07306    0.18749
 70 O     0.10413   -0.07640    0.14825
 71 O     0.00142   -0.02754   -0.01222
 72 N    -0.01349    0.18801   -0.64941
 73 N    -0.04390   -0.38192    0.67382
 74 O     0.11116    0.62648   -0.53793

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         Ti            
           Ti   O Ti  O           
        OTi O 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      3.309003    1.573579   24.758097    ( 0.0000,  0.0000,  0.0000)
  73 N      3.301611    0.910953   25.630838    ( 0.0000,  0.0000,  0.0000)
  74 O      3.200019    4.293172   23.636774    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:54:22  -3.05   +inf  -616.670914    4      1      
iter:   2  10:56:30  -3.24  -2.94  -616.677250    4      1      
iter:   3  10:58:38  -3.81  -2.73  -616.638280    3      1      
iter:   4  11:00:46  -4.24  -3.40  -616.628739    3      1      
iter:   5  11:02:54  -4.08  -3.71  -616.624417    2      1      
iter:   6  11:05:02  -4.42  -3.64  -616.628488    4      1      
iter:   7  11:07:10  -4.82  -3.96  -616.628374    3      1      
iter:   8  11:09:16  -4.95  -4.02  -616.627053    3      1      
iter:   9  11:11:24  -4.95  -4.28  -616.627475    3      1      
iter:  10  11:13:38  -5.47  -4.23  -616.627303    2      1      
iter:  11  11:15:53  -5.87  -4.24  -616.627120    3      1      
iter:  12  11:18:07  -5.62  -4.31  -616.626827    3      1      
iter:  13  11:20:22  -5.75  -4.51  -616.627161    3      1      
iter:  14  11:22:36  -5.95  -4.50  -616.626868    3      1      
iter:  15  11:24:50  -6.36  -4.63  -616.627061    3      1      
iter:  16  11:27:04  -6.32  -4.70  -616.626797    2      1      
iter:  17  11:29:18  -6.79  -4.92  -616.626929    2      1      
iter:  18  11:31:32  -7.18  -5.13  -616.626912    2      1      
iter:  19  11:33:45  -7.42  -5.19  -616.626941    2      1      

Converged after 19 iterations.

Dipole moment: (-48.238697, -52.243818, -0.826580) |e|*Ang

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

Kinetic:       +667.786306
Potential:     -827.259918
External:        +0.000000
XC:            -488.525113
Entropy (-ST):   -0.518208
Local:          +31.630888
--------------------------
Free energy:   -616.886045
Extrapolated:  -616.626941

Fermi level: -7.51760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.69191    0.18913
  0   295     -7.57800    0.14368
  0   296     -7.39538    0.05057
  0   297     -6.36704    0.00000

  1   294     -7.68181    0.37237
  1   295     -7.65148    0.35213
  1   296     -7.45270    0.15254
  1   297     -6.13923    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00069    1.97981
  1 Ti   -0.00010    0.00508   -3.01808
  2 Ti    0.00009   -0.00124    3.24090
  3 O    -2.34058   -0.00033   -1.01921
  4 O     2.34032   -0.00034   -1.01918
  5 O    -0.00016   -0.00494    0.67443
  6 O    -0.00034    0.00371   -1.94757
  7 Ti    0.00354    0.00334    2.35849
  8 Ti   -0.00217    0.08492   -0.27190
  9 O    -0.66013    0.00311   -0.08169
 10 O     0.65413    0.00998   -0.09307
 11 O    -0.01016    0.02205   -1.24289
 12 O     0.00015    0.00306    0.01149
 13 Ti   -0.00141   -0.01197   -0.02386
 14 Ti   -0.00117   -0.03032   -0.01331
 15 O    -0.00214   -0.01327    0.00133
 16 O     0.00706   -0.00069   -0.00913
 17 O     0.00939    0.01110    0.04162
 18 O     0.01481    0.00082    0.01962
 19 Ti    0.00541   -0.04466   -0.00065
 20 Ti    0.00825   -0.03459   -0.15599
 21 O    -0.05039    0.03065    0.05393
 22 O     0.05273    0.03181    0.03516
 23 O    -0.00624    0.01530    0.00304
 24 O     0.00002    0.00204    1.97902
 25 Ti    0.00002   -0.00661   -3.00467
 26 Ti    0.00011   -0.00024    3.23924
 27 O    -2.33994    0.00082   -1.01866
 28 O     2.33966    0.00086   -1.01869
 29 O    -0.00082    0.00863    0.68445
 30 O    -0.00033    0.00426   -1.94627
 31 Ti    0.00234    0.01253    2.38008
 32 Ti   -0.00424   -0.02450   -0.25810
 33 O    -0.70245    0.02529   -0.05156
 34 O     0.69900    0.02208   -0.05838
 35 O    -0.01113    0.03575   -1.23804
 36 O     0.00075   -0.01896    0.01524
 37 Ti    0.00335    0.00842   -0.03891
 38 Ti    0.00001    0.00722   -0.00900
 39 O     0.00765   -0.00835    0.00542
 40 O     0.00276   -0.00534    0.00504
 41 O    -0.00420   -0.02927    0.04294
 42 O    -0.00043   -0.01899    0.00864
 43 Ti   -0.00717   -0.00798    0.01240
 44 Ti   -0.07623   -0.49549    0.46073
 45 O    -0.02479    0.03296   -0.07601
 46 O     0.00776    0.02397   -0.13739
 47 O    -0.02132    0.00736    0.01229
 48 O     0.00006   -0.00053    1.98128
 49 Ti   -0.00014   -0.00071   -3.01106
 50 Ti    0.00012    0.00217    3.24036
 51 O    -2.33948   -0.00035   -1.01844
 52 O     2.33920   -0.00031   -1.01835
 53 O    -0.00135    0.01592    0.69878
 54 O    -0.00039   -0.00048   -1.94707
 55 Ti    0.00561   -0.00982    2.37964
 56 Ti   -0.00528   -0.05402   -0.30208
 57 O    -0.71007    0.02977   -0.04024
 58 O     0.70318    0.02703   -0.05492
 59 O    -0.00860    0.04732   -1.24774
 60 O     0.00588   -0.00894    0.00355
 61 Ti   -0.00437    0.00184   -0.02910
 62 Ti   -0.00435    0.00183    0.02960
 63 O     0.00157   -0.02080    0.00676
 64 O     0.00197   -0.00356   -0.00427
 65 O     0.01335   -0.00831    0.03036
 66 O     0.00081    0.00130   -0.02510
 67 Ti    0.00793    0.06686    0.00080
 68 Ti    0.00627    0.02022   -0.06426
 69 O    -0.09288   -0.06849    0.17694
 70 O     0.09964   -0.07113    0.14059
 71 O     0.00153   -0.02718   -0.01190
 72 N    -0.02483    0.55129   -1.09437
 73 N    -0.06961   -0.69861    1.10261
 74 O     0.11194    0.65207   -0.51397

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         Ti            
           Ti   O Ti  O           
        OTi O 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      3.310080    1.568964   24.762438    ( 0.0000,  0.0000,  0.0000)
  73 N      3.301248    0.909248   25.633588    ( 0.0000,  0.0000,  0.0000)
  74 O      3.204767    4.310145   23.638746    ( 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  11:52:33  -3.04   +inf  -616.657132    4      1      
iter:   2  11:54:46  -3.40  -3.08  -616.652890    3      1      
iter:   3  11:57:00  -3.90  -2.86  -616.639228    3      1      
iter:   4  11:59:13  -4.27  -3.59  -616.633764    3      1      
iter:   5  12:01:27  -4.25  -3.84  -616.631415    3      1      
iter:   6  12:03:41  -4.51  -3.79  -616.635637    3      1      
iter:   7  12:05:55  -4.76  -3.90  -616.634593    3      1      
iter:   8  12:08:08  -4.94  -4.08  -616.633234    3      1      
iter:   9  12:10:19  -5.06  -4.33  -616.633911    3      1      
iter:  10  12:12:29  -5.55  -4.29  -616.633311    3      1      
iter:  11  12:14:38  -5.84  -4.52  -616.633372    2      1      
iter:  12  12:16:47  -6.01  -4.58  -616.633198    2      1      
iter:  13  12:18:55  -6.20  -4.62  -616.633179    3      1      
iter:  14  12:21:03  -6.31  -4.75  -616.633415    3      1      
iter:  15  12:23:10  -6.67  -4.90  -616.633299    2      1      
iter:  16  12:25:17  -6.90  -5.03  -616.633334    2      1      
iter:  17  12:27:22  -7.14  -5.17  -616.633317    2      1      
iter:  18  12:29:33  -7.33  -5.42  -616.633307    2      1      
iter:  19  12:31:46  -7.67  -5.49  -616.633313    2      1      

Converged after 19 iterations.

Dipole moment: (-48.239530, -52.254000, -0.829121) |e|*Ang

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

Kinetic:       +668.299109
Potential:     -827.680527
External:        +0.000000
XC:            -488.624530
Entropy (-ST):   -0.518280
Local:          +31.631775
--------------------------
Free energy:   -616.892453
Extrapolated:  -616.633313

Fermi level: -7.52004

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.69425    0.18910
  0   295     -7.57968    0.14329
  0   296     -7.39750    0.05044
  0   297     -6.36939    0.00000

  1   294     -7.68360    0.37197
  1   295     -7.65372    0.35198
  1   296     -7.45484    0.15223
  1   297     -6.14159    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00069    1.97978
  1 Ti   -0.00010    0.00510   -3.01794
  2 Ti    0.00009   -0.00124    3.24098
  3 O    -2.34054   -0.00033   -1.01909
  4 O     2.34029   -0.00034   -1.01906
  5 O    -0.00016   -0.00494    0.67427
  6 O    -0.00034    0.00371   -1.94764
  7 Ti    0.00354    0.00331    2.35845
  8 Ti   -0.00216    0.08495   -0.27154
  9 O    -0.66003    0.00310   -0.08174
 10 O     0.65404    0.00998   -0.09311
 11 O    -0.01016    0.02203   -1.24295
 12 O     0.00016    0.00303    0.01088
 13 Ti   -0.00130   -0.01125   -0.02301
 14 Ti   -0.00119   -0.02994   -0.01082
 15 O    -0.00214   -0.01387    0.00125
 16 O     0.00704   -0.00136   -0.00929
 17 O     0.00955    0.01068    0.04021
 18 O     0.01451   -0.00026    0.01766
 19 Ti    0.00528   -0.04228   -0.00127
 20 Ti    0.00656   -0.02982   -0.15674
 21 O    -0.04978    0.03009    0.05340
 22 O     0.05192    0.03144    0.03469
 23 O    -0.00643    0.01387    0.00308
 24 O     0.00002    0.00204    1.97898
 25 Ti    0.00002   -0.00662   -3.00452
 26 Ti    0.00011   -0.00025    3.23932
 27 O    -2.33991    0.00081   -1.01854
 28 O     2.33963    0.00086   -1.01857
 29 O    -0.00082    0.00863    0.68426
 30 O    -0.00033    0.00426   -1.94634
 31 Ti    0.00234    0.01256    2.38008
 32 Ti   -0.00423   -0.02450   -0.25769
 33 O    -0.70235    0.02528   -0.05158
 34 O     0.69890    0.02207   -0.05839
 35 O    -0.01114    0.03577   -1.23809
 36 O     0.00076   -0.01876    0.01451
 37 Ti    0.00319    0.00818   -0.03717
 38 Ti    0.00003    0.00660   -0.00780
 39 O     0.00771   -0.00802    0.00516
 40 O     0.00274   -0.00506    0.00480
 41 O    -0.00404   -0.02844    0.04124
 42 O    -0.00059   -0.01805    0.00735
 43 Ti   -0.00581   -0.00663    0.01192
 44 Ti   -0.06960   -0.46342    0.46561
 45 O    -0.02770    0.03130   -0.06895
 46 O     0.01331    0.02318   -0.12493
 47 O    -0.01958    0.00781    0.00955
 48 O     0.00006   -0.00052    1.98125
 49 Ti   -0.00014   -0.00071   -3.01092
 50 Ti    0.00012    0.00217    3.24044
 51 O    -2.33944   -0.00035   -1.01832
 52 O     2.33917   -0.00030   -1.01823
 53 O    -0.00135    0.01592    0.69864
 54 O    -0.00039   -0.00047   -1.94714
 55 Ti    0.00561   -0.00982    2.37962
 56 Ti   -0.00528   -0.05404   -0.30182
 57 O    -0.71000    0.02978   -0.04027
 58 O     0.70311    0.02704   -0.05494
 59 O    -0.00859    0.04732   -1.24777
 60 O     0.00587   -0.00900    0.00312
 61 Ti   -0.00432    0.00094   -0.02839
 62 Ti   -0.00444    0.00205    0.02890
 63 O     0.00151   -0.02044    0.00674
 64 O     0.00202   -0.00314   -0.00433
 65 O     0.01331   -0.00836    0.02991
 66 O     0.00085    0.00132   -0.02526
 67 Ti    0.00722    0.06279    0.00217
 68 Ti    0.00693    0.01762   -0.06128
 69 O    -0.09078   -0.06648    0.16521
 70 O     0.09672   -0.06848    0.13236
 71 O     0.00166   -0.02726   -0.01183
 72 N    -0.02087    0.85805   -1.45253
 73 N    -0.09588   -0.95314    1.45480
 74 O     0.11069    0.60019   -0.54279

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                                  
            O                     
                N O               
          O         Ti            
           Ti   O Ti  O           
        OTi O 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      3.311258    1.564759   24.765925    ( 0.0000,  0.0000,  0.0000)
  73 N      3.300329    0.907502   25.636845    ( 0.0000,  0.0000,  0.0000)
  74 O      3.210051    4.326458   23.640276    ( 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  12:50:00  -3.09   +inf  -616.652528    4      1      
iter:   2  12:52:14  -3.56  -3.24  -616.643981    3      1      
iter:   3  12:54:28  -4.01  -3.01  -616.642797    3      1      
iter:   4  12:56:42  -4.32  -3.78  -616.639697    3      1      
iter:   5  12:58:56  -4.41  -4.03  -616.638623    3      1      
iter:   6  13:01:10  -4.57  -4.03  -616.641645    3      1      
iter:   7  13:03:24  -4.75  -4.01  -616.640485    3      1      
iter:   8  13:05:38  -4.99  -4.23  -616.639663    2      1      
iter:   9  13:07:52  -5.16  -4.48  -616.639841    3      1      
iter:  10  13:10:05  -5.61  -4.58  -616.639747    2      1      
iter:  11  13:12:19  -5.89  -4.69  -616.639679    2      1      
iter:  12  13:14:33  -6.06  -4.73  -616.639728    2      1      
iter:  13  13:16:47  -6.25  -4.84  -616.639583    3      1      
iter:  14  13:19:01  -6.51  -4.85  -616.639794    3      1      
iter:  15  13:21:15  -6.64  -5.06  -616.639698    2      1      
iter:  16  13:23:28  -7.04  -5.20  -616.639720    2      1      
iter:  17  13:25:39  -7.23  -5.39  -616.639735    2      1      
