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

User:   hao@node251.cluster
Date:   Fri Jan 14 13:31:18 2022
Arch:   x86_64
Pid:    196874
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: 112.64 MiB
  Calculator: 672.44 MiB
    Density: 17.56 MiB
      Arrays: 3.77 MiB
      Localized functions: 12.34 MiB
      Mixer: 1.45 MiB
    Hamiltonian: 3.37 MiB
      Arrays: 2.47 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.91 MiB
    Wavefunctions: 651.51 MiB
      Arrays psit_nG: 522.07 MiB
      Eigensolver: 125.65 MiB
      Projections: 1.88 MiB
      Projectors: 1.91 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.864588    3.683487   26.626779    ( 0.0000,  0.0000,  0.0000)
  73 N      3.918475    3.956270   26.435216    ( 0.0000,  0.0000,  0.0000)
  74 O      3.230939    4.605452   23.633719    ( 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  13:35:19  +0.73   +inf  -729.061426    4      1      
iter:   2  13:38:21  -0.14  -0.89  -690.940969    35     1      
iter:   3  13:41:24  +0.57  -0.94  -607.188232    37     1      
iter:   4  13:44:25  +0.41  -1.27  -612.980183    32     1      
iter:   5  13:47:25  -0.20  -1.37  -614.523998    34     1      
iter:   6  13:50:26  -0.71  -1.36  -621.359035    32     1      
iter:   7  13:53:25  -0.45  -1.31  -615.458465    34     1      
iter:   8  13:56:28  -0.37  -1.49  -617.213053    36     1      
iter:   9  13:59:28  -1.10  -1.81  -617.010272    3      1      
iter:  10  14:02:26  -1.46  -1.94  -616.728790    6      1      
iter:  11  14:05:25  -1.51  -2.02  -616.652175    4      1      
iter:  12  14:08:25  -1.81  -2.15  -616.679138    3      1      
iter:  13  14:11:25  -2.02  -2.16  -616.669122    5      1      
iter:  14  14:14:25  -2.35  -2.16  -616.650735    3      1      
iter:  15  14:17:26  -2.25  -2.20  -616.669104    6      1      
iter:  16  14:20:27  -2.57  -2.48  -616.681818    4      1      
iter:  17  14:23:26  -3.11  -2.59  -616.677750    4      1      
iter:  18  14:26:27  -3.22  -2.77  -616.677262    3      1      
iter:  19  14:29:26  -3.54  -2.90  -616.687742    3      1      
iter:  20  14:32:26  -3.53  -2.91  -616.684330    4      1      
iter:  21  14:35:25  -3.72  -3.10  -616.683272    3      1      
iter:  22  14:38:26  -4.12  -3.21  -616.679939    3      1      
iter:  23  14:41:27  -4.17  -3.30  -616.678508    3      1      
iter:  24  14:44:26  -4.27  -3.41  -616.679226    3      1      
iter:  25  14:47:26  -4.40  -3.62  -616.680268    3      1      
iter:  26  14:50:27  -4.98  -3.73  -616.680507    2      1      
iter:  27  14:53:27  -5.13  -3.76  -616.679144    2      1      
iter:  28  14:56:27  -5.18  -3.86  -616.680222    3      1      
iter:  29  14:59:26  -5.67  -4.00  -616.680175    2      1      
iter:  30  15:02:25  -5.93  -4.05  -616.680265    2      1      
iter:  31  15:05:25  -5.85  -4.10  -616.679946    3      1      
iter:  32  15:08:26  -6.17  -4.32  -616.680083    2      1      
iter:  33  15:11:25  -6.31  -4.40  -616.680250    2      1      
iter:  34  15:14:25  -6.38  -4.44  -616.680310    2      1      
iter:  35  15:17:24  -6.58  -4.65  -616.680134    2      1      
iter:  36  15:20:23  -6.94  -4.92  -616.680201    2      1      
iter:  37  15:23:23  -7.14  -5.00  -616.680141    2      1      
iter:  38  15:26:22  -7.35  -5.17  -616.680180    2      1      
iter:  39  15:29:23  -7.62  -5.27  -616.680141    2      1      

Converged after 39 iterations.

Dipole moment: (-48.241056, -51.101167, -0.940185) |e|*Ang

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

Kinetic:       +667.358058
Potential:     -826.984895
External:        +0.000000
XC:            -488.412932
Entropy (-ST):   -0.516999
Local:          +31.618127
--------------------------
Free energy:   -616.938641
Extrapolated:  -616.680141

Fermi level: -7.62365

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79675    0.18878
  0   295     -7.67288    0.13792
  0   296     -7.49655    0.04868
  0   297     -6.47190    0.00000

  1   294     -7.78110    0.36819
  1   295     -7.75197    0.34799
  1   296     -7.55369    0.14751
  1   297     -6.24409    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98053
  1 Ti   -0.00009    0.00525   -3.01772
  2 Ti    0.00009   -0.00124    3.23694
  3 O    -2.34003   -0.00033   -1.01855
  4 O     2.33977   -0.00033   -1.01852
  5 O    -0.00016   -0.00497    0.67370
  6 O    -0.00034    0.00375   -1.94685
  7 Ti    0.00352    0.00240    2.35722
  8 Ti   -0.00211    0.08511   -0.26912
  9 O    -0.65974    0.00312   -0.08204
 10 O     0.65376    0.00999   -0.09339
 11 O    -0.01015    0.02182   -1.24358
 12 O     0.00022    0.00221    0.00658
 13 Ti   -0.00076   -0.00278   -0.01674
 14 Ti   -0.00114   -0.02454    0.02448
 15 O    -0.00160   -0.02428    0.00013
 16 O     0.00646   -0.01229   -0.01070
 17 O     0.01075    0.00420    0.02526
 18 O     0.01264   -0.01284   -0.01446
 19 Ti    0.00519    0.00013    0.02572
 20 Ti   -0.00797    0.00395   -0.25397
 21 O    -0.04955    0.04208    0.06504
 22 O     0.05012    0.04346    0.04528
 23 O    -0.01034   -0.00237   -0.01307
 24 O     0.00002    0.00206    1.97978
 25 Ti    0.00001   -0.00669   -3.00417
 26 Ti    0.00011   -0.00026    3.23532
 27 O    -2.33941    0.00081   -1.01801
 28 O     2.33914    0.00085   -1.01804
 29 O    -0.00082    0.00866    0.68338
 30 O    -0.00032    0.00415   -1.94557
 31 Ti    0.00234    0.01295    2.37891
 32 Ti   -0.00420   -0.02426   -0.25467
 33 O    -0.70188    0.02514   -0.05181
 34 O     0.69840    0.02193   -0.05861
 35 O    -0.01116    0.03602   -1.23860
 36 O     0.00079   -0.01608    0.00801
 37 Ti    0.00185    0.00500   -0.01950
 38 Ti    0.00027   -0.00219    0.00335
 39 O     0.00861   -0.00297    0.00252
 40 O     0.00211   -0.00019    0.00229
 41 O    -0.00317   -0.01497    0.01925
 42 O    -0.00147   -0.00415   -0.01191
 43 Ti    0.00570   -0.00526    0.02826
 44 Ti   -0.02716    0.09669    0.16167
 45 O    -0.06230   -0.03527    0.09725
 46 O     0.06607   -0.03641    0.06917
 47 O    -0.00928    0.00997   -0.01854
 48 O     0.00006   -0.00051    1.98210
 49 Ti   -0.00014   -0.00078   -3.01069
 50 Ti    0.00012    0.00218    3.23649
 51 O    -2.33892   -0.00035   -1.01779
 52 O     2.33864   -0.00031   -1.01770
 53 O    -0.00136    0.01592    0.69829
 54 O    -0.00039   -0.00042   -1.94640
 55 Ti    0.00562   -0.00933    2.37853
 56 Ti   -0.00525   -0.05426   -0.30055
 57 O    -0.70997    0.02985   -0.04041
 58 O     0.70309    0.02709   -0.05507
 59 O    -0.00856    0.04709   -1.24773
 60 O     0.00583   -0.00942    0.00101
 61 Ti   -0.00375   -0.01086   -0.02482
 62 Ti   -0.00490    0.00576    0.01058
 63 O    -0.00013   -0.01421    0.00664
 64 O     0.00352    0.00341   -0.00468
 65 O     0.01296   -0.00933    0.01959
 66 O     0.00146   -0.00067   -0.02774
 67 Ti   -0.00016    0.01585    0.04372
 68 Ti    0.01347   -0.02672    0.01652
 69 O    -0.01856   -0.00779   -0.03212
 70 O     0.01698   -0.00468   -0.04820
 71 O     0.00335   -0.03406   -0.02385
 72 N     0.14802    0.07303    0.02228
 73 N    -0.07897   -0.12615    0.15080
 74 O     0.02212   -0.12098   -0.31692

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.866768    3.684140   26.625339    ( 0.0000,  0.0000,  0.0000)
  73 N      3.916881    3.955030   26.435116    ( 0.0000,  0.0000,  0.0000)
  74 O      3.230957    4.605400   23.628982    ( 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  17:47:05  -3.37   +inf  -616.750136    4      1      
iter:   2  17:50:05  -3.26  -2.83  -616.763409    4      1      
iter:   3  17:53:05  -3.79  -2.66  -616.702439    3      1      
iter:   4  17:56:05  -4.55  -3.24  -616.684977    3      1      
iter:   5  17:59:04  -4.19  -3.60  -616.678463    3      1      
iter:   6  18:02:04  -4.78  -3.66  -616.681444    4      1      
iter:   7  18:05:03  -5.07  -4.12  -616.682630    3      1      
iter:   8  18:08:02  -5.16  -3.99  -616.681265    3      1      
iter:   9  18:11:03  -5.15  -4.30  -616.680403    3      1      
iter:  10  18:14:04  -5.66  -4.23  -616.681244    3      1      
iter:  11  18:17:04  -6.10  -4.33  -616.681093    3      1      
iter:  12  18:20:03  -6.10  -4.42  -616.680855    2      1      
iter:  13  18:23:03  -6.44  -4.60  -616.680847    3      1      
iter:  14  18:26:02  -6.37  -4.69  -616.680919    3      1      
iter:  15  18:29:01  -6.24  -4.86  -616.680866    3      1      
iter:  16  18:32:00  -6.86  -4.91  -616.680847    2      1      
iter:  17  18:35:00  -7.10  -5.01  -616.680929    2      1      
iter:  18  18:38:04  -7.31  -5.08  -616.680935    2      1      
iter:  19  18:41:04  -7.43  -5.16  -616.680902    2      1      

Converged after 19 iterations.

Dipole moment: (-48.240997, -51.101193, -0.942807) |e|*Ang

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

Kinetic:       +668.421939
Potential:     -827.831818
External:        +0.000000
XC:            -488.631754
Entropy (-ST):   -0.516462
Local:          +31.618962
--------------------------
Free energy:   -616.939133
Extrapolated:  -616.680902

Fermi level: -7.62577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79889    0.18879
  0   295     -7.67367    0.13723
  0   296     -7.49791    0.04840
  0   297     -6.47404    0.00000

  1   294     -7.78242    0.36768
  1   295     -7.75353    0.34758
  1   296     -7.55503    0.14674
  1   297     -6.24624    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98098
  1 Ti   -0.00009    0.00525   -3.01803
  2 Ti    0.00009   -0.00123    3.23715
  3 O    -2.33961   -0.00033   -1.01859
  4 O     2.33935   -0.00033   -1.01856
  5 O    -0.00016   -0.00497    0.67373
  6 O    -0.00034    0.00374   -1.94699
  7 Ti    0.00351    0.00239    2.35772
  8 Ti   -0.00212    0.08501   -0.26869
  9 O    -0.65952    0.00312   -0.08192
 10 O     0.65354    0.00999   -0.09327
 11 O    -0.01015    0.02172   -1.24363
 12 O     0.00022    0.00195    0.00543
 13 Ti   -0.00077   -0.00278   -0.01608
 14 Ti   -0.00115   -0.02453    0.02530
 15 O    -0.00175   -0.02431    0.00020
 16 O     0.00661   -0.01232   -0.01063
 17 O     0.01075    0.00360    0.02192
 18 O     0.01264   -0.01363   -0.01663
 19 Ti    0.00521    0.00049    0.02577
 20 Ti   -0.00796    0.01213   -0.24957
 21 O    -0.04743    0.04210    0.06661
 22 O     0.04801    0.04343    0.04684
 23 O    -0.01037   -0.00414   -0.01085
 24 O     0.00002    0.00206    1.98025
 25 Ti    0.00001   -0.00669   -3.00442
 26 Ti    0.00011   -0.00026    3.23554
 27 O    -2.33899    0.00081   -1.01805
 28 O     2.33872    0.00085   -1.01807
 29 O    -0.00082    0.00866    0.68339
 30 O    -0.00033    0.00415   -1.94571
 31 Ti    0.00234    0.01301    2.37931
 32 Ti   -0.00420   -0.02423   -0.25424
 33 O    -0.70155    0.02514   -0.05189
 34 O     0.69808    0.02193   -0.05868
 35 O    -0.01116    0.03603   -1.23864
 36 O     0.00078   -0.01603    0.00705
 37 Ti    0.00186    0.00646   -0.01740
 38 Ti    0.00027   -0.00220    0.00369
 39 O     0.00832   -0.00277    0.00275
 40 O     0.00241    0.00001    0.00253
 41 O    -0.00316   -0.01497    0.01452
 42 O    -0.00149   -0.00403   -0.01414
 43 Ti    0.00566   -0.00335    0.02950
 44 Ti   -0.02509    0.09062    0.04573
 45 O    -0.05358   -0.04876    0.09475
 46 O     0.05742   -0.04988    0.06644
 47 O    -0.00936    0.01005   -0.01817
 48 O     0.00006   -0.00051    1.98255
 49 Ti   -0.00014   -0.00079   -3.01094
 50 Ti    0.00012    0.00218    3.23670
 51 O    -2.33849   -0.00035   -1.01782
 52 O     2.33822   -0.00031   -1.01773
 53 O    -0.00136    0.01591    0.69833
 54 O    -0.00039   -0.00042   -1.94654
 55 Ti    0.00562   -0.00937    2.37897
 56 Ti   -0.00525   -0.05419   -0.30011
 57 O    -0.70966    0.02985   -0.04046
 58 O     0.70278    0.02710   -0.05512
 59 O    -0.00856    0.04715   -1.24777
 60 O     0.00584   -0.00918   -0.00015
 61 Ti   -0.00374   -0.01228   -0.02286
 62 Ti   -0.00491    0.00577    0.01129
 63 O    -0.00040   -0.01440    0.00683
 64 O     0.00378    0.00323   -0.00448
 65 O     0.01297   -0.00884    0.01620
 66 O     0.00143    0.00019   -0.03001
 67 Ti   -0.00018    0.01339    0.04470
 68 Ti    0.01338   -0.03459    0.02083
 69 O    -0.00922    0.00595   -0.03576
 70 O     0.00766    0.00938   -0.05222
 71 O     0.00334   -0.03233   -0.02134
 72 N    -0.43181   -0.07653    0.13799
 73 N     0.49277    0.02515    0.03662
 74 O     0.01655   -0.13408   -0.18811

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.865317    3.683819   26.624531    ( 0.0000,  0.0000,  0.0000)
  73 N      3.918830    3.954792   26.434154    ( 0.0000,  0.0000,  0.0000)
  74 O      3.230920    4.605355   23.625102    ( 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  19:11:54  -4.00   +inf  -616.684245    4      1      
iter:   2  19:14:54  -4.56  -3.65  -616.687704    3      1      
iter:   3  19:17:54  -5.14  -3.61  -616.683387    3      1      
iter:   4  19:20:54  -5.40  -4.01  -616.684263    3      1      
iter:   5  19:23:54  -5.16  -3.93  -616.682699    3      1      
iter:   6  19:26:54  -5.19  -4.27  -616.682394    3      1      
iter:   7  19:29:52  -5.35  -4.43  -616.682464    3      1      
iter:   8  19:32:51  -5.89  -4.40  -616.682286    3      1      
iter:   9  19:35:49  -5.88  -4.61  -616.682299    3      1      
iter:  10  19:38:48  -6.47  -4.65  -616.682452    3      1      
iter:  11  19:41:46  -6.60  -4.64  -616.682204    3      1      
iter:  12  19:44:45  -6.60  -4.81  -616.682339    3      1      
iter:  13  19:47:43  -6.82  -4.88  -616.682243    3      1      
iter:  14  19:50:41  -6.98  -5.04  -616.682262    3      1      
iter:  15  19:53:39  -7.24  -5.25  -616.682278    2      1      
iter:  16  19:56:38  -7.39  -5.39  -616.682274    2      1      
iter:  17  19:59:37  -7.69  -5.50  -616.682264    2      1      

Converged after 17 iterations.

Dipole moment: (-48.240710, -51.101787, -0.939374) |e|*Ang

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

Kinetic:       +668.229800
Potential:     -827.682020
External:        +0.000000
XC:            -488.587991
Entropy (-ST):   -0.516064
Local:          +31.615979
--------------------------
Free energy:   -616.940296
Extrapolated:  -616.682264

Fermi level: -7.62278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79584    0.18878
  0   295     -7.66966    0.13669
  0   296     -7.49433    0.04818
  0   297     -6.47092    0.00000

  1   294     -7.77881    0.36729
  1   295     -7.75010    0.34724
  1   296     -7.55142    0.14614
  1   297     -6.24312    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98180
  1 Ti   -0.00009    0.00525   -3.01707
  2 Ti    0.00009   -0.00124    3.23795
  3 O    -2.33969   -0.00033   -1.01796
  4 O     2.33943   -0.00033   -1.01793
  5 O    -0.00016   -0.00498    0.67346
  6 O    -0.00034    0.00374   -1.94717
  7 Ti    0.00352    0.00240    2.35743
  8 Ti   -0.00212    0.08502   -0.26819
  9 O    -0.65944    0.00312   -0.08204
 10 O     0.65346    0.01000   -0.09339
 11 O    -0.01015    0.02173   -1.24351
 12 O     0.00023    0.00202    0.00490
 13 Ti   -0.00077   -0.00280   -0.01465
 14 Ti   -0.00114   -0.02455    0.02608
 15 O    -0.00182   -0.02432    0.00016
 16 O     0.00666   -0.01233   -0.01067
 17 O     0.01075    0.00320    0.01991
 18 O     0.01264   -0.01409   -0.01747
 19 Ti    0.00525    0.00049    0.02288
 20 Ti   -0.00800    0.01956   -0.24890
 21 O    -0.04554    0.04207    0.06519
 22 O     0.04612    0.04334    0.04543
 23 O    -0.01035   -0.00536   -0.01087
 24 O     0.00002    0.00206    1.98107
 25 Ti    0.00001   -0.00669   -3.00347
 26 Ti    0.00011   -0.00027    3.23633
 27 O    -2.33906    0.00081   -1.01742
 28 O     2.33879    0.00085   -1.01745
 29 O    -0.00082    0.00866    0.68307
 30 O    -0.00033    0.00415   -1.94590
 31 Ti    0.00234    0.01298    2.37901
 32 Ti   -0.00420   -0.02424   -0.25365
 33 O    -0.70146    0.02512   -0.05200
 34 O     0.69799    0.02191   -0.05880
 35 O    -0.01116    0.03603   -1.23851
 36 O     0.00079   -0.01605    0.00620
 37 Ti    0.00186    0.00685   -0.01539
 38 Ti    0.00027   -0.00220    0.00427
 39 O     0.00808   -0.00267    0.00268
 40 O     0.00262    0.00012    0.00246
 41 O    -0.00317   -0.01496    0.01173
 42 O    -0.00148   -0.00399   -0.01477
 43 Ti    0.00570   -0.00120    0.02723
 44 Ti   -0.02342    0.08574   -0.06108
 45 O    -0.04650   -0.05901    0.08907
 46 O     0.05030   -0.06012    0.06061
 47 O    -0.00943    0.01019   -0.01907
 48 O     0.00006   -0.00052    1.98336
 49 Ti   -0.00014   -0.00079   -3.00999
 50 Ti    0.00012    0.00218    3.23750
 51 O    -2.33857   -0.00035   -1.01720
 52 O     2.33829   -0.00031   -1.01711
 53 O    -0.00136    0.01592    0.69805
 54 O    -0.00039   -0.00041   -1.94672
 55 Ti    0.00562   -0.00936    2.37865
 56 Ti   -0.00525   -0.05419   -0.29962
 57 O    -0.70958    0.02987   -0.04058
 58 O     0.70269    0.02712   -0.05525
 59 O    -0.00856    0.04716   -1.24766
 60 O     0.00584   -0.00922   -0.00069
 61 Ti   -0.00373   -0.01264   -0.02082
 62 Ti   -0.00490    0.00577    0.01212
 63 O    -0.00064   -0.01449    0.00678
 64 O     0.00400    0.00314   -0.00453
 65 O     0.01298   -0.00849    0.01408
 66 O     0.00143    0.00068   -0.03084
 67 Ti   -0.00013    0.01097    0.04242
 68 Ti    0.01327   -0.04213    0.02162
 69 O    -0.00177    0.01658   -0.04176
 70 O     0.00015    0.02024   -0.05852
 71 O     0.00337   -0.03124   -0.02145
 72 N     0.03015    0.03472    0.08289
 73 N     0.05341   -0.09150    0.12865
 74 O     0.01439   -0.13937   -0.06424

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.866879    3.684108   26.621894    ( 0.0000,  0.0000,  0.0000)
  73 N      3.918878    3.952984   26.432362    ( 0.0000,  0.0000,  0.0000)
  74 O      3.230691    4.605213   23.618665    ( 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  20:27:34  -3.46   +inf  -616.730381    4      1      
iter:   2  20:30:32  -3.41  -2.92  -616.733982    4      1      
iter:   3  20:33:31  -3.98  -2.73  -616.696929    3      1      
iter:   4  20:36:30  -4.76  -3.36  -616.684182    3      1      
iter:   5  20:39:28  -4.54  -3.77  -616.679986    3      1      
iter:   6  20:42:27  -5.16  -3.90  -616.683207    3      1      
iter:   7  20:45:26  -5.20  -4.04  -616.683411    3      1      
iter:   8  20:48:25  -5.23  -4.08  -616.681901    3      1      
iter:   9  20:51:24  -5.49  -4.43  -616.682003    3      1      
iter:  10  20:54:24  -5.94  -4.53  -616.681752    3      1      
iter:  11  20:57:23  -6.38  -4.66  -616.681831    2      1      
iter:  12  21:00:22  -6.70  -4.72  -616.681751    3      1      
iter:  13  21:03:21  -6.48  -4.74  -616.681995    3      1      
iter:  14  21:06:21  -6.75  -4.83  -616.681950    2      1      
iter:  15  21:09:20  -7.11  -4.93  -616.681918    2      1      
iter:  16  21:12:20  -7.41  -5.04  -616.681832    2      1      

Converged after 16 iterations.

Dipole moment: (-48.240495, -51.101860, -0.940931) |e|*Ang

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

Kinetic:       +669.078411
Potential:     -828.354158
External:        +0.000000
XC:            -488.762747
Entropy (-ST):   -0.515390
Local:          +31.614357
--------------------------
Free energy:   -616.939527
Extrapolated:  -616.681832

Fermi level: -7.62410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79705    0.18875
  0   295     -7.66924    0.13577
  0   296     -7.49466    0.04780
  0   297     -6.47216    0.00000

  1   294     -7.77907    0.36661
  1   295     -7.75066    0.34666
  1   296     -7.55171    0.14513
  1   297     -6.24436    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98083
  1 Ti   -0.00009    0.00525   -3.01768
  2 Ti    0.00009   -0.00123    3.23747
  3 O    -2.33956   -0.00033   -1.01865
  4 O     2.33930   -0.00033   -1.01862
  5 O    -0.00016   -0.00497    0.67309
  6 O    -0.00034    0.00374   -1.94709
  7 Ti    0.00352    0.00237    2.35730
  8 Ti   -0.00212    0.08506   -0.26786
  9 O    -0.65936    0.00312   -0.08212
 10 O     0.65338    0.00999   -0.09347
 11 O    -0.01016    0.02172   -1.24338
 12 O     0.00023    0.00203    0.00396
 13 Ti   -0.00077   -0.00277   -0.01287
 14 Ti   -0.00113   -0.02461    0.02693
 15 O    -0.00226   -0.02430    0.00012
 16 O     0.00710   -0.01232   -0.01071
 17 O     0.01076    0.00257    0.01490
 18 O     0.01262   -0.01507   -0.01997
 19 Ti    0.00529    0.00098    0.02236
 20 Ti   -0.00804    0.03083   -0.24300
 21 O    -0.04235    0.04223    0.06788
 22 O     0.04296    0.04344    0.04812
 23 O    -0.01035   -0.00796   -0.00864
 24 O     0.00002    0.00206    1.98010
 25 Ti    0.00001   -0.00668   -3.00404
 26 Ti    0.00011   -0.00026    3.23588
 27 O    -2.33893    0.00081   -1.01810
 28 O     2.33866    0.00085   -1.01813
 29 O    -0.00082    0.00866    0.68263
 30 O    -0.00033    0.00415   -1.94583
 31 Ti    0.00234    0.01304    2.37889
 32 Ti   -0.00420   -0.02423   -0.25315
 33 O    -0.70139    0.02511   -0.05210
 34 O     0.69791    0.02190   -0.05890
 35 O    -0.01116    0.03602   -1.23843
 36 O     0.00079   -0.01606    0.00468
 37 Ti    0.00189    0.00761   -0.01263
 38 Ti    0.00027   -0.00229    0.00432
 39 O     0.00736   -0.00258    0.00266
 40 O     0.00333    0.00020    0.00243
 41 O    -0.00315   -0.01498    0.00565
 42 O    -0.00149   -0.00387   -0.01737
 43 Ti    0.00572    0.00076    0.02759
 44 Ti   -0.02056    0.07639   -0.23906
 45 O    -0.03421   -0.07766    0.08548
 46 O     0.03807   -0.07881    0.05650
 47 O    -0.00961    0.01028   -0.01900
 48 O     0.00006   -0.00051    1.98240
 49 Ti   -0.00014   -0.00080   -3.01055
 50 Ti    0.00012    0.00217    3.23702
 51 O    -2.33844   -0.00035   -1.01788
 52 O     2.33816   -0.00031   -1.01779
 53 O    -0.00136    0.01592    0.69768
 54 O    -0.00039   -0.00042   -1.94665
 55 Ti    0.00562   -0.00940    2.37853
 56 Ti   -0.00525   -0.05424   -0.29930
 57 O    -0.70950    0.02988   -0.04068
 58 O     0.70262    0.02712   -0.05535
 59 O    -0.00856    0.04715   -1.24757
 60 O     0.00585   -0.00916   -0.00165
 61 Ti   -0.00370   -0.01345   -0.01808
 62 Ti   -0.00489    0.00585    0.01280
 63 O    -0.00136   -0.01452    0.00673
 64 O     0.00471    0.00310   -0.00458
 65 O     0.01299   -0.00796    0.00902
 66 O     0.00141    0.00177   -0.03347
 67 Ti   -0.00013    0.00810    0.04253
 68 Ti    0.01314   -0.05307    0.02743
 69 O     0.01132    0.03559   -0.04686
 70 O    -0.01297    0.03975   -0.06441
 71 O     0.00337   -0.02858   -0.01869
 72 N    -0.26875   -0.04130    0.16751
 73 N     0.33910   -0.00864    0.07018
 74 O     0.01296   -0.12755    0.13204

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.864836    3.683427   26.619974    ( 0.0000,  0.0000,  0.0000)
  73 N      3.922368    3.952192   26.429624    ( 0.0000,  0.0000,  0.0000)
  74 O      3.230413    4.605223   23.613820    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:47:22  -3.60   +inf  -616.686913    5      1      
iter:   2  21:50:21  -4.08  -3.34  -616.695662    3      1      
iter:   3  21:53:20  -4.69  -3.29  -616.682729    3      1      
iter:   4  21:56:19  -4.99  -3.84  -616.684137    3      1      
iter:   5  21:59:17  -4.68  -3.75  -616.680819    4      1      
iter:   6  22:02:15  -4.73  -4.06  -616.681325    3      1      
iter:   7  22:05:13  -5.01  -4.17  -616.680743    3      1      
iter:   8  22:08:12  -5.35  -4.21  -616.680525    3      1      
iter:   9  22:11:10  -5.64  -4.27  -616.680297    3      1      
iter:  10  22:14:08  -5.98  -4.45  -616.680386    3      1      
iter:  11  22:17:07  -6.12  -4.50  -616.680200    3      1      
iter:  12  22:20:05  -6.33  -4.55  -616.680515    3      1      
iter:  13  22:23:03  -6.40  -4.59  -616.680240    3      1      
iter:  14  22:26:03  -6.57  -4.83  -616.680301    3      1      
iter:  15  22:29:02  -6.71  -5.00  -616.680223    3      1      
iter:  16  22:32:02  -7.09  -5.15  -616.680249    2      1      
iter:  17  22:35:01  -7.34  -5.24  -616.680243    2      1      
iter:  18  22:38:01  -7.49  -5.27  -616.680269    2      1      

Converged after 18 iterations.

Dipole moment: (-48.240189, -51.102297, -0.939498) |e|*Ang

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

Kinetic:       +668.595292
Potential:     -827.965727
External:        +0.000000
XC:            -488.663878
Entropy (-ST):   -0.514809
Local:          +31.611449
--------------------------
Free energy:   -616.937673
Extrapolated:  -616.680269

Fermi level: -7.62289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79591    0.18877
  0   295     -7.66675    0.13510
  0   296     -7.49269    0.04752
  0   297     -6.47097    0.00000

  1   294     -7.77711    0.36613
  1   295     -7.74883    0.34619
  1   296     -7.54970    0.14435
  1   297     -6.24317    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98188
  1 Ti   -0.00009    0.00525   -3.01658
  2 Ti    0.00009   -0.00123    3.23805
  3 O    -2.33966   -0.00033   -1.01805
  4 O     2.33941   -0.00033   -1.01802
  5 O    -0.00016   -0.00498    0.67306
  6 O    -0.00034    0.00373   -1.94726
  7 Ti    0.00352    0.00236    2.35696
  8 Ti   -0.00212    0.08510   -0.26747
  9 O    -0.65929    0.00312   -0.08230
 10 O     0.65331    0.00999   -0.09365
 11 O    -0.01016    0.02171   -1.24352
 12 O     0.00024    0.00207    0.00319
 13 Ti   -0.00077   -0.00282   -0.01108
 14 Ti   -0.00113   -0.02462    0.02829
 15 O    -0.00236   -0.02431    0.00017
 16 O     0.00719   -0.01233   -0.01065
 17 O     0.01077    0.00217    0.01207
 18 O     0.01263   -0.01565   -0.02088
 19 Ti    0.00532    0.00085    0.01992
 20 Ti   -0.00812    0.04035   -0.24026
 21 O    -0.03992    0.04214    0.06742
 22 O     0.04054    0.04329    0.04766
 23 O    -0.01036   -0.00953   -0.00828
 24 O     0.00002    0.00206    1.98116
 25 Ti    0.00001   -0.00668   -3.00293
 26 Ti    0.00011   -0.00026    3.23646
 27 O    -2.33904    0.00081   -1.01750
 28 O     2.33877    0.00085   -1.01753
 29 O    -0.00082    0.00866    0.68254
 30 O    -0.00033    0.00415   -1.94600
 31 Ti    0.00234    0.01309    2.37856
 32 Ti   -0.00420   -0.02422   -0.25264
 33 O    -0.70131    0.02509   -0.05227
 34 O     0.69783    0.02188   -0.05907
 35 O    -0.01116    0.03602   -1.23851
 36 O     0.00079   -0.01605    0.00352
 37 Ti    0.00190    0.00812   -0.00985
 38 Ti    0.00027   -0.00228    0.00525
 39 O     0.00709   -0.00247    0.00278
 40 O     0.00358    0.00031    0.00256
 41 O    -0.00316   -0.01493    0.00282
 42 O    -0.00148   -0.00376   -0.01810
 43 Ti    0.00578    0.00338    0.02581
 44 Ti   -0.01861    0.07012   -0.36950
 45 O    -0.02588   -0.08951    0.08021
 46 O     0.02974   -0.09071    0.05080
 47 O    -0.00981    0.01053   -0.02018
 48 O     0.00006   -0.00051    1.98345
 49 Ti   -0.00014   -0.00080   -3.00944
 50 Ti    0.00012    0.00217    3.23761
 51 O    -2.33854   -0.00035   -1.01728
 52 O     2.33827   -0.00031   -1.01719
 53 O    -0.00136    0.01593    0.69765
 54 O    -0.00039   -0.00040   -1.94681
 55 Ti    0.00562   -0.00943    2.37821
 56 Ti   -0.00525   -0.05428   -0.29891
 57 O    -0.70943    0.02991   -0.04085
 58 O     0.70254    0.02715   -0.05552
 59 O    -0.00856    0.04716   -1.24769
 60 O     0.00585   -0.00918   -0.00241
 61 Ti   -0.00367   -0.01392   -0.01525
 62 Ti   -0.00488    0.00583    0.01414
 63 O    -0.00164   -0.01461    0.00684
 64 O     0.00496    0.00301   -0.00447
 65 O     0.01301   -0.00765    0.00612
 66 O     0.00141    0.00237   -0.03442
 67 Ti   -0.00011    0.00523    0.04074
 68 Ti    0.01302   -0.06282    0.03030
 69 O     0.02020    0.04798   -0.05268
 70 O    -0.02195    0.05247   -0.07083
 71 O     0.00338   -0.02704   -0.01823
 72 N     0.47580    0.14429    0.05625
 73 N    -0.38471   -0.19907    0.21068
 74 O     0.01431   -0.10709    0.28397

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.866742    3.683693   26.617635    ( 0.0000,  0.0000,  0.0000)
  73 N      3.922059    3.950370   26.427557    ( 0.0000,  0.0000,  0.0000)
  74 O      3.230128    4.605314   23.611155    ( 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  22:57:18  -3.77   +inf  -616.704308    4      1      
iter:   2  23:00:16  -3.78  -3.07  -616.696188    3      1      
iter:   3  23:03:15  -4.28  -2.88  -616.686889    2      1      
iter:   4  23:06:14  -5.05  -3.60  -616.680692    3      1      
iter:   5  23:09:13  -4.85  -3.97  -616.678095    3      1      
iter:   6  23:12:13  -4.97  -3.92  -616.681661    3      1      
iter:   7  23:15:10  -5.35  -4.08  -616.680766    3      1      
iter:   8  23:17:54  -5.68  -4.27  -616.679798    3      1      
iter:   9  23:20:37  -5.77  -4.54  -616.680003    3      1      
iter:  10  23:23:20  -6.18  -4.61  -616.679924    3      1      
iter:  11  23:26:04  -6.60  -4.71  -616.679836    2      1      
iter:  12  23:28:48  -6.77  -4.77  -616.679888    3      1      
iter:  13  23:31:30  -6.92  -4.87  -616.679808    3      1      
iter:  14  23:34:13  -6.91  -4.90  -616.679941    3      1      
iter:  15  23:36:56  -6.85  -5.06  -616.679899    3      1      
iter:  16  23:39:39  -7.36  -5.33  -616.679879    2      1      
iter:  17  23:42:21  -7.76  -5.47  -616.679880    2      1      

Converged after 17 iterations.

Dipole moment: (-48.240074, -51.102258, -0.940592) |e|*Ang

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

Kinetic:       +669.226451
Potential:     -828.464162
External:        +0.000000
XC:            -488.795874
Entropy (-ST):   -0.514530
Local:          +31.610969
--------------------------
Free energy:   -616.937146
Extrapolated:  -616.679880

Fermi level: -7.62373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79671    0.18875
  0   295     -7.66682    0.13469
  0   296     -7.49314    0.04737
  0   297     -6.47184    0.00000

  1   294     -7.77747    0.36582
  1   295     -7.74935    0.34595
  1   296     -7.55014    0.14396
  1   297     -6.24404    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98090
  1 Ti   -0.00009    0.00525   -3.01748
  2 Ti    0.00009   -0.00123    3.23745
  3 O    -2.33956   -0.00033   -1.01858
  4 O     2.33930   -0.00033   -1.01855
  5 O    -0.00016   -0.00498    0.67292
  6 O    -0.00034    0.00373   -1.94716
  7 Ti    0.00352    0.00236    2.35735
  8 Ti   -0.00212    0.08511   -0.26705
  9 O    -0.65919    0.00312   -0.08216
 10 O     0.65320    0.00999   -0.09351
 11 O    -0.01016    0.02170   -1.24338
 12 O     0.00024    0.00207    0.00275
 13 Ti   -0.00078   -0.00279   -0.01072
 14 Ti   -0.00112   -0.02466    0.02801
 15 O    -0.00265   -0.02432   -0.00002
 16 O     0.00748   -0.01234   -0.01084
 17 O     0.01077    0.00184    0.00984
 18 O     0.01261   -0.01611   -0.02207
 19 Ti    0.00534    0.00128    0.02149
 20 Ti   -0.00813    0.04487   -0.23665
 21 O    -0.03879    0.04226    0.06973
 22 O     0.03943    0.04337    0.04997
 23 O    -0.01036   -0.01064   -0.00550
 24 O     0.00002    0.00206    1.98018
 25 Ti    0.00001   -0.00668   -3.00383
 26 Ti    0.00011   -0.00026    3.23586
 27 O    -2.33893    0.00081   -1.01804
 28 O     2.33866    0.00085   -1.01807
 29 O    -0.00082    0.00866    0.68237
 30 O    -0.00033    0.00415   -1.94590
 31 Ti    0.00234    0.01307    2.37893
 32 Ti   -0.00420   -0.02422   -0.25212
 33 O    -0.70122    0.02507   -0.05213
 34 O     0.69774    0.02186   -0.05893
 35 O    -0.01116    0.03601   -1.23838
 36 O     0.00079   -0.01605    0.00281
 37 Ti    0.00191    0.00839   -0.00919
 38 Ti    0.00027   -0.00232    0.00467
 39 O     0.00670   -0.00245    0.00256
 40 O     0.00397    0.00033    0.00234
 41 O    -0.00316   -0.01492    0.00006
 42 O    -0.00150   -0.00370   -0.01931
 43 Ti    0.00578    0.00387    0.02770
 44 Ti   -0.01746    0.06593   -0.44576
 45 O    -0.02082   -0.09741    0.08028
 46 O     0.02469   -0.09866    0.05044
 47 O    -0.00993    0.01042   -0.01842
 48 O     0.00006   -0.00051    1.98247
 49 Ti   -0.00014   -0.00080   -3.01034
 50 Ti    0.00012    0.00217    3.23700
 51 O    -2.33843   -0.00035   -1.01781
 52 O     2.33816   -0.00030   -1.01772
 53 O    -0.00136    0.01593    0.69752
 54 O    -0.00039   -0.00040   -1.94671
 55 Ti    0.00562   -0.00941    2.37858
 56 Ti   -0.00525   -0.05429   -0.29849
 57 O    -0.70934    0.02992   -0.04071
 58 O     0.70245    0.02716   -0.05537
 59 O    -0.00856    0.04716   -1.24755
 60 O     0.00585   -0.00919   -0.00286
 61 Ti   -0.00366   -0.01423   -0.01466
 62 Ti   -0.00487    0.00590    0.01377
 63 O    -0.00202   -0.01461    0.00660
 64 O     0.00533    0.00300   -0.00471
 65 O     0.01301   -0.00735    0.00391
 66 O     0.00139    0.00287   -0.03567
 67 Ti   -0.00013    0.00417    0.04237
 68 Ti    0.01299   -0.06705    0.03382
 69 O     0.02579    0.05606   -0.05372
 70 O    -0.02758    0.06081   -0.07240
 71 O     0.00340   -0.02587   -0.01537
 72 N     0.10001    0.05778    0.12615
 73 N    -0.03253   -0.09966    0.14123
 74 O     0.01697   -0.09263    0.36670

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.866841    3.683501   26.615605    ( 0.0000,  0.0000,  0.0000)
  73 N      3.923415    3.949044   26.424925    ( 0.0000,  0.0000,  0.0000)
  74 O      3.229835    4.605572   23.610031    ( 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  00:03:06  -4.36   +inf  -616.679168    4      1      
iter:   2  00:05:49  -5.04  -4.10  -616.680279    3      1      
iter:   3  00:08:33  -5.48  -4.08  -616.678950    3      1      
iter:   4  00:11:16  -5.77  -4.47  -616.679322    3      1      
iter:   5  00:13:59  -5.70  -4.40  -616.678983    3      1      
iter:   6  00:16:42  -5.71  -4.72  -616.678809    3      1      
iter:   7  00:19:25  -5.72  -4.84  -616.678892    3      1      
iter:   8  00:22:08  -6.22  -4.86  -616.678899    2      1      
iter:   9  00:24:50  -6.31  -4.97  -616.678888    3      1      
iter:  10  00:27:33  -6.53  -5.11  -616.678928    2      1      
iter:  11  00:30:16  -6.76  -5.09  -616.678854    2      1      
iter:  12  00:32:59  -6.97  -5.20  -616.678906    2      1      
iter:  13  00:35:42  -7.10  -5.30  -616.678905    3      1      
iter:  14  00:38:25  -7.47  -5.42  -616.678909    2      1      

Converged after 14 iterations.

Dipole moment: (-48.239897, -51.102558, -0.938730) |e|*Ang

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

Kinetic:       +669.176900
Potential:     -828.426200
External:        +0.000000
XC:            -488.782080
Entropy (-ST):   -0.514361
Local:          +31.609652
--------------------------
Free energy:   -616.936090
Extrapolated:  -616.678909

Fermi level: -7.62203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79508    0.18877
  0   295     -7.66484    0.13454
  0   296     -7.49126    0.04731
  0   297     -6.47013    0.00000

  1   294     -7.77562    0.36572
  1   295     -7.74749    0.34582
  1   296     -7.54825    0.14377
  1   297     -6.24233    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98172
  1 Ti   -0.00009    0.00525   -3.01635
  2 Ti    0.00009   -0.00124    3.23837
  3 O    -2.33968   -0.00033   -1.01787
  4 O     2.33942   -0.00033   -1.01783
  5 O    -0.00016   -0.00499    0.67293
  6 O    -0.00034    0.00373   -1.94735
  7 Ti    0.00352    0.00237    2.35714
  8 Ti   -0.00212    0.08513   -0.26703
  9 O    -0.65920    0.00312   -0.08227
 10 O     0.65321    0.01000   -0.09362
 11 O    -0.01016    0.02170   -1.24345
 12 O     0.00024    0.00212    0.00256
 13 Ti   -0.00079   -0.00284   -0.01014
 14 Ti   -0.00112   -0.02461    0.02851
 15 O    -0.00259   -0.02434    0.00001
 16 O     0.00742   -0.01237   -0.01081
 17 O     0.01077    0.00181    0.00968
 18 O     0.01262   -0.01613   -0.02220
 19 Ti    0.00537    0.00100    0.01935
 20 Ti   -0.00819    0.04740   -0.23773
 21 O    -0.03832    0.04218    0.06836
 22 O     0.03896    0.04329    0.04860
 23 O    -0.01035   -0.01095   -0.00577
 24 O     0.00002    0.00206    1.98100
 25 Ti    0.00001   -0.00669   -3.00269
 26 Ti    0.00011   -0.00026    3.23677
 27 O    -2.33905    0.00080   -1.01733
 28 O     2.33878    0.00085   -1.01735
 29 O    -0.00082    0.00866    0.68236
 30 O    -0.00033    0.00415   -1.94609
 31 Ti    0.00234    0.01306    2.37873
 32 Ti   -0.00420   -0.02421   -0.25205
 33 O    -0.70123    0.02506   -0.05224
 34 O     0.69776    0.02185   -0.05904
 35 O    -0.01116    0.03602   -1.23844
 36 O     0.00079   -0.01605    0.00258
 37 Ti    0.00191    0.00863   -0.00822
 38 Ti    0.00027   -0.00226    0.00531
 39 O     0.00675   -0.00238    0.00265
 40 O     0.00391    0.00040    0.00242
 41 O    -0.00318   -0.01488   -0.00023
 42 O    -0.00147   -0.00365   -0.01929
 43 Ti    0.00588    0.00438    0.02521
 44 Ti   -0.01720    0.06511   -0.47634
 45 O    -0.01947   -0.09961    0.07791
 46 O     0.02331   -0.10086    0.04777
 47 O    -0.01008    0.01057   -0.01968
 48 O     0.00006   -0.00051    1.98329
 49 Ti   -0.00014   -0.00079   -3.00921
 50 Ti    0.00012    0.00218    3.23792
 51 O    -2.33856   -0.00035   -1.01710
 52 O     2.33828   -0.00030   -1.01701
 53 O    -0.00136    0.01594    0.69752
 54 O    -0.00039   -0.00040   -1.94691
 55 Ti    0.00562   -0.00940    2.37839
 56 Ti   -0.00525   -0.05431   -0.29845
 57 O    -0.70936    0.02993   -0.04081
 58 O     0.70247    0.02717   -0.05548
 59 O    -0.00856    0.04716   -1.24762
 60 O     0.00585   -0.00923   -0.00303
 61 Ti   -0.00365   -0.01442   -0.01366
 62 Ti   -0.00486    0.00577    0.01431
 63 O    -0.00197   -0.01465    0.00671
 64 O     0.00528    0.00296   -0.00460
 65 O     0.01300   -0.00737    0.00368
 66 O     0.00141    0.00287   -0.03569
 67 Ti   -0.00009    0.00381    0.03997
 68 Ti    0.01298   -0.06979    0.03293
 69 O     0.02726    0.05835   -0.05640
 70 O    -0.02916    0.06314   -0.07542
 71 O     0.00343   -0.02566   -0.01570
 72 N     0.24200    0.08997    0.08858
 73 N    -0.18364   -0.14045    0.17017
 74 O     0.01876   -0.08754    0.40320

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.867610    3.683432   26.613401    ( 0.0000,  0.0000,  0.0000)
  73 N      3.924009    3.947494   26.422406    ( 0.0000,  0.0000,  0.0000)
  74 O      3.229555    4.605814   23.609872    ( 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  01:10:43  -4.44   +inf  -616.678563    3      1      
iter:   2  01:13:26  -5.14  -4.15  -616.677316    3      1      
iter:   3  01:16:15  -5.53  -4.07  -616.678790    3      1      
iter:   4  01:19:00  -5.84  -4.57  -616.678380    2      1      
iter:   5  01:21:43  -5.84  -4.61  -616.678454    3      1      
iter:   6  01:24:26  -5.71  -4.89  -616.678567    3      1      
iter:   7  01:27:10  -5.75  -5.00  -616.678505    3      1      
iter:   8  01:29:53  -6.23  -5.15  -616.678514    2      1      
iter:   9  01:32:37  -6.53  -5.24  -616.678504    2      1      
iter:  10  01:35:20  -6.70  -5.33  -616.678536    2      1      
iter:  11  01:38:03  -6.98  -5.39  -616.678483    2      1      
iter:  12  01:40:46  -7.33  -5.39  -616.678534    2      1      
iter:  13  01:43:29  -7.42  -5.45  -616.678531    2      1      

Converged after 13 iterations.

Dipole moment: (-48.239908, -51.102340, -0.940442) |e|*Ang

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

Kinetic:       +669.257350
Potential:     -828.488533
External:        +0.000000
XC:            -488.800518
Entropy (-ST):   -0.514353
Local:          +31.610346
--------------------------
Free energy:   -616.935707
Extrapolated:  -616.678531

Fermi level: -7.62356

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79660    0.18877
  0   295     -7.66632    0.13451
  0   296     -7.49277    0.04730
  0   297     -6.47164    0.00000

  1   294     -7.77712    0.36570
  1   295     -7.74900    0.34581
  1   296     -7.54976    0.14375
  1   297     -6.24384    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98159
  1 Ti   -0.00009    0.00525   -3.01669
  2 Ti    0.00009   -0.00124    3.23812
  3 O    -2.33969   -0.00033   -1.01816
  4 O     2.33943   -0.00033   -1.01812
  5 O    -0.00016   -0.00499    0.67293
  6 O    -0.00034    0.00373   -1.94727
  7 Ti    0.00352    0.00240    2.35713
  8 Ti   -0.00212    0.08510   -0.26704
  9 O    -0.65918    0.00313   -0.08225
 10 O     0.65319    0.01001   -0.09360
 11 O    -0.01016    0.02169   -1.24343
 12 O     0.00024    0.00209    0.00255
 13 Ti   -0.00079   -0.00271   -0.01012
 14 Ti   -0.00112   -0.02466    0.02863
 15 O    -0.00260   -0.02431   -0.00000
 16 O     0.00743   -0.01233   -0.01082
 17 O     0.01077    0.00180    0.00946
 18 O     0.01262   -0.01619   -0.02221
 19 Ti    0.00536    0.00141    0.02003
 20 Ti   -0.00822    0.04759   -0.23723
 21 O    -0.03818    0.04224    0.06897
 22 O     0.03884    0.04336    0.04920
 23 O    -0.01036   -0.01106   -0.00603
 24 O     0.00002    0.00206    1.98086
 25 Ti    0.00001   -0.00668   -3.00304
 26 Ti    0.00011   -0.00027    3.23651
 27 O    -2.33906    0.00080   -1.01761
 28 O     2.33879    0.00085   -1.01764
 29 O    -0.00082    0.00866    0.68236
 30 O    -0.00033    0.00415   -1.94601
 31 Ti    0.00234    0.01300    2.37869
 32 Ti   -0.00420   -0.02425   -0.25213
 33 O    -0.70121    0.02505   -0.05224
 34 O     0.69773    0.02184   -0.05904
 35 O    -0.01116    0.03600   -1.23849
 36 O     0.00079   -0.01607    0.00251
 37 Ti    0.00192    0.00846   -0.00818
 38 Ti    0.00027   -0.00243    0.00520
 39 O     0.00672   -0.00243    0.00265
 40 O     0.00395    0.00036    0.00243
 41 O    -0.00318   -0.01491   -0.00029
 42 O    -0.00149   -0.00370   -0.01934
 43 Ti    0.00587    0.00449    0.02622
 44 Ti   -0.01723    0.06495   -0.48104
 45 O    -0.01911   -0.10000    0.07864
 46 O     0.02296   -0.10134    0.04819
 47 O    -0.01022    0.01055   -0.01935
 48 O     0.00006   -0.00051    1.98315
 49 Ti   -0.00014   -0.00079   -3.00957
 50 Ti    0.00012    0.00218    3.23766
 51 O    -2.33856   -0.00035   -1.01739
 52 O     2.33829   -0.00030   -1.01730
 53 O    -0.00136    0.01594    0.69752
 54 O    -0.00039   -0.00040   -1.94682
 55 Ti    0.00562   -0.00938    2.37830
 56 Ti   -0.00525   -0.05425   -0.29852
 57 O    -0.70933    0.02993   -0.04083
 58 O     0.70244    0.02717   -0.05550
 59 O    -0.00856    0.04718   -1.24764
 60 O     0.00585   -0.00917   -0.00308
 61 Ti   -0.00364   -0.01440   -0.01368
 62 Ti   -0.00487    0.00600    0.01426
 63 O    -0.00202   -0.01462    0.00671
 64 O     0.00532    0.00299   -0.00460
 65 O     0.01300   -0.00730    0.00346
 66 O     0.00141    0.00297   -0.03577
 67 Ti   -0.00018    0.00331    0.04107
 68 Ti    0.01303   -0.06972    0.03361
 69 O     0.02772    0.05878   -0.05605
 70 O    -0.02965    0.06364   -0.07541
 71 O     0.00341   -0.02554   -0.01581
 72 N     0.17570    0.07731    0.07416
 73 N    -0.13129   -0.11972    0.16001
 74 O     0.01987   -0.08634    0.40512

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.868001    3.683284   26.611012    ( 0.0000,  0.0000,  0.0000)
  73 N      3.924829    3.946053   26.419880    ( 0.0000,  0.0000,  0.0000)
  74 O      3.229292    4.605933   23.610451    ( 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  02:05:14  -4.42   +inf  -616.677016    3      1      
iter:   2  02:07:58  -4.94  -3.83  -616.683885    3      1      
iter:   3  02:10:41  -5.38  -3.63  -616.678166    3      1      
iter:   4  02:13:24  -5.82  -4.65  -616.678300    2      1      
iter:   5  02:16:07  -5.87  -4.81  -616.678304    3      1      
iter:   6  02:18:50  -5.84  -5.00  -616.678379    3      1      
iter:   7  02:21:32  -5.83  -5.09  -616.678278    3      1      
iter:   8  02:24:15  -6.33  -5.26  -616.678309    2      1      
iter:   9  02:26:58  -6.59  -5.35  -616.678324    2      1      
iter:  10  02:29:41  -6.54  -5.36  -616.678324    2      1      
iter:  11  02:32:24  -6.58  -5.29  -616.678382    2      1      
iter:  12  02:35:07  -6.97  -5.33  -616.678329    2      1      
iter:  13  02:37:50  -7.52  -5.60  -616.678328    2      1      

Converged after 13 iterations.

Dipole moment: (-48.239857, -51.102534, -0.939619) |e|*Ang

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

Kinetic:       +669.182598
Potential:     -828.428010
External:        +0.000000
XC:            -488.785896
Entropy (-ST):   -0.514446
Local:          +31.610202
--------------------------
Free energy:   -616.935552
Extrapolated:  -616.678328

Fermi level: -7.62300

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79600    0.18876
  0   295     -7.66591    0.13459
  0   296     -7.49231    0.04733
  0   297     -6.47107    0.00000

  1   294     -7.77665    0.36576
  1   295     -7.74853    0.34587
  1   296     -7.54930    0.14385
  1   297     -6.24328    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98125
  1 Ti   -0.00009    0.00525   -3.01688
  2 Ti    0.00009   -0.00123    3.23769
  3 O    -2.33964   -0.00033   -1.01826
  4 O     2.33938   -0.00033   -1.01823
  5 O    -0.00016   -0.00499    0.67294
  6 O    -0.00034    0.00373   -1.94726
  7 Ti    0.00352    0.00235    2.35717
  8 Ti   -0.00212    0.08513   -0.26702
  9 O    -0.65919    0.00312   -0.08229
 10 O     0.65321    0.00999   -0.09364
 11 O    -0.01016    0.02170   -1.24342
 12 O     0.00024    0.00209    0.00264
 13 Ti   -0.00080   -0.00288   -0.01042
 14 Ti   -0.00111   -0.02454    0.02831
 15 O    -0.00257   -0.02436   -0.00008
 16 O     0.00740   -0.01239   -0.01089
 17 O     0.01077    0.00190    0.00982
 18 O     0.01262   -0.01608   -0.02218
 19 Ti    0.00538    0.00109    0.02089
 20 Ti   -0.00826    0.04669   -0.23696
 21 O    -0.03857    0.04219    0.06902
 22 O     0.03925    0.04331    0.04924
 23 O    -0.01037   -0.01088   -0.00524
 24 O     0.00002    0.00206    1.98053
 25 Ti    0.00001   -0.00668   -3.00323
 26 Ti    0.00011   -0.00026    3.23610
 27 O    -2.33901    0.00081   -1.01772
 28 O     2.33874    0.00085   -1.01774
 29 O    -0.00082    0.00866    0.68237
 30 O    -0.00033    0.00415   -1.94601
 31 Ti    0.00234    0.01308    2.37877
 32 Ti   -0.00421   -0.02420   -0.25203
 33 O    -0.70122    0.02507   -0.05226
 34 O     0.69775    0.02186   -0.05906
 35 O    -0.01116    0.03602   -1.23843
 36 O     0.00079   -0.01603    0.00268
 37 Ti    0.00191    0.00866   -0.00849
 38 Ti    0.00028   -0.00220    0.00522
 39 O     0.00680   -0.00238    0.00258
 40 O     0.00387    0.00041    0.00236
 41 O    -0.00320   -0.01486    0.00040
 42 O    -0.00147   -0.00363   -0.01919
 43 Ti    0.00591    0.00467    0.02682
 44 Ti   -0.01765    0.06621   -0.46378
 45 O    -0.02041   -0.09815    0.07952
 46 O     0.02425   -0.09952    0.04881
 47 O    -0.01034    0.01057   -0.01859
 48 O     0.00006   -0.00051    1.98282
 49 Ti   -0.00014   -0.00080   -3.00974
 50 Ti    0.00012    0.00218    3.23724
 51 O    -2.33851   -0.00035   -1.01749
 52 O     2.33824   -0.00030   -1.01740
 53 O    -0.00136    0.01593    0.69753
 54 O    -0.00039   -0.00040   -1.94682
 55 Ti    0.00562   -0.00941    2.37845
 56 Ti   -0.00525   -0.05432   -0.29842
 57 O    -0.70935    0.02992   -0.04081
 58 O     0.70246    0.02716   -0.05548
 59 O    -0.00856    0.04715   -1.24759
 60 O     0.00585   -0.00923   -0.00295
 61 Ti   -0.00365   -0.01441   -0.01390
 62 Ti   -0.00485    0.00566    0.01413
 63 O    -0.00193   -0.01464    0.00666
 64 O     0.00523    0.00297   -0.00465
 65 O     0.01299   -0.00745    0.00380
 66 O     0.00143    0.00278   -0.03565
 67 Ti   -0.00017    0.00347    0.04159
 68 Ti    0.01304   -0.06917    0.03386
 69 O     0.02642    0.05696   -0.05515
 70 O    -0.02841    0.06179   -0.07474
 71 O     0.00343   -0.02579   -0.01507
 72 N     0.18956    0.07652    0.03681
 73 N    -0.15653   -0.11913    0.16694
 74 O     0.01963   -0.08915    0.38583

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.868786    3.683169   26.608204    ( 0.0000,  0.0000,  0.0000)
  73 N      3.925172    3.944490   26.417544    ( 0.0000,  0.0000,  0.0000)
  74 O      3.229033    4.605858   23.611536    ( 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  02:59:48  -4.36   +inf  -616.678370    3      1      
iter:   2  03:02:31  -5.12  -4.36  -616.678368    3      1      
iter:   3  03:05:14  -5.53  -4.47  -616.678633    2      1      
iter:   4  03:07:56  -5.83  -4.59  -616.678341    2      1      
iter:   5  03:10:39  -5.93  -4.50  -616.678448    3      1      
iter:   6  03:13:21  -5.71  -4.70  -616.678652    3      1      
iter:   7  03:16:04  -5.62  -4.87  -616.678553    3      1      
iter:   8  03:18:46  -6.12  -4.97  -616.678533    2      1      
iter:   9  03:21:29  -6.45  -5.04  -616.678516    2      1      
iter:  10  03:24:12  -6.69  -5.17  -616.678522    2      1      
iter:  11  03:26:55  -6.87  -5.25  -616.678507    3      1      
iter:  12  03:29:38  -7.09  -5.39  -616.678561    2      1      
iter:  13  03:32:21  -7.27  -5.37  -616.678510    2      1      
iter:  14  03:35:04  -7.70  -5.50  -616.678513    2      1      

Converged after 14 iterations.

Dipole moment: (-48.239860, -51.102237, -0.940575) |e|*Ang

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

Kinetic:       +669.236089
Potential:     -828.470929
External:        +0.000000
XC:            -488.797436
Entropy (-ST):   -0.514612
Local:          +31.611069
--------------------------
Free energy:   -616.935820
Extrapolated:  -616.678513

Fermi level: -7.62378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79672    0.18874
  0   295     -7.66702    0.13476
  0   296     -7.49327    0.04740
  0   297     -6.47181    0.00000

  1   294     -7.77761    0.36588
  1   295     -7.74947    0.34599
  1   296     -7.55028    0.14404
  1   297     -6.24401    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98118
  1 Ti   -0.00009    0.00525   -3.01704
  2 Ti    0.00009   -0.00123    3.23786
  3 O    -2.33963   -0.00033   -1.01833
  4 O     2.33937   -0.00033   -1.01830
  5 O    -0.00016   -0.00498    0.67293
  6 O    -0.00034    0.00373   -1.94722
  7 Ti    0.00352    0.00239    2.35713
  8 Ti   -0.00212    0.08510   -0.26722
  9 O    -0.65919    0.00313   -0.08225
 10 O     0.65320    0.01000   -0.09360
 11 O    -0.01016    0.02170   -1.24346
 12 O     0.00024    0.00208    0.00277
 13 Ti   -0.00080   -0.00277   -0.01074
 14 Ti   -0.00111   -0.02462    0.02823
 15 O    -0.00252   -0.02432   -0.00004
 16 O     0.00735   -0.01235   -0.01085
 17 O     0.01077    0.00196    0.01060
 18 O     0.01261   -0.01597   -0.02167
 19 Ti    0.00537    0.00129    0.02082
 20 Ti   -0.00827    0.04443   -0.23813
 21 O    -0.03902    0.04222    0.06887
 22 O     0.03970    0.04336    0.04910
 23 O    -0.01036   -0.01051   -0.00650
 24 O     0.00002    0.00206    1.98045
 25 Ti    0.00001   -0.00668   -3.00339
 26 Ti    0.00011   -0.00026    3.23626
 27 O    -2.33900    0.00081   -1.01779
 28 O     2.33873    0.00085   -1.01781
 29 O    -0.00082    0.00866    0.68238
 30 O    -0.00033    0.00415   -1.94595
 31 Ti    0.00234    0.01303    2.37871
 32 Ti   -0.00420   -0.02423   -0.25232
 33 O    -0.70122    0.02507   -0.05222
 34 O     0.69774    0.02185   -0.05902
 35 O    -0.01116    0.03601   -1.23850
 36 O     0.00079   -0.01606    0.00288
 37 Ti    0.00191    0.00832   -0.00910
 38 Ti    0.00027   -0.00235    0.00501
 39 O     0.00687   -0.00246    0.00259
 40 O     0.00379    0.00034    0.00237
 41 O    -0.00319   -0.01490    0.00126
 42 O    -0.00148   -0.00371   -0.01882
 43 Ti    0.00596    0.00397    0.02683
 44 Ti   -0.01863    0.06759   -0.43141
 45 O    -0.02237   -0.09515    0.08055
 46 O     0.02618   -0.09656    0.04966
 47 O    -0.01037    0.01050   -0.01928
 48 O     0.00006   -0.00051    1.98275
 49 Ti   -0.00014   -0.00079   -3.00991
 50 Ti    0.00012    0.00218    3.23741
 51 O    -2.33851   -0.00035   -1.01756
 52 O     2.33823   -0.00030   -1.01747
 53 O    -0.00136    0.01593    0.69752
 54 O    -0.00039   -0.00040   -1.94677
 55 Ti    0.00562   -0.00940    2.37834
 56 Ti   -0.00525   -0.05427   -0.29867
 57 O    -0.70934    0.02992   -0.04081
 58 O     0.70245    0.02716   -0.05547
 59 O    -0.00856    0.04716   -1.24766
 60 O     0.00585   -0.00918   -0.00284
 61 Ti   -0.00364   -0.01420   -0.01457
 62 Ti   -0.00486    0.00590    0.01394
 63 O    -0.00186   -0.01460    0.00667
 64 O     0.00517    0.00300   -0.00465
 65 O     0.01299   -0.00746    0.00461
 66 O     0.00143    0.00271   -0.03519
 67 Ti   -0.00020    0.00408    0.04162
 68 Ti    0.01313   -0.06670    0.03270
 69 O     0.02424    0.05385   -0.05388
 70 O    -0.02625    0.05863   -0.07360
 71 O     0.00343   -0.02610   -0.01629
 72 N     0.06478    0.04986    0.01679
 73 N    -0.04658   -0.09563    0.13688
 74 O     0.01852   -0.09442    0.34671

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.868940    3.682927   26.605235    ( 0.0000,  0.0000,  0.0000)
  73 N      3.926065    3.942978   26.415153    ( 0.0000,  0.0000,  0.0000)
  74 O      3.228776    4.605619   23.612612    ( 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  03:59:38  -4.30   +inf  -616.678345    3      1      
iter:   2  04:02:21  -4.88  -3.80  -616.683754    3      1      
iter:   3  04:05:04  -5.33  -3.66  -616.678187    3      1      
iter:   4  04:07:47  -5.76  -4.38  -616.678717    2      1      
iter:   5  04:10:29  -5.76  -4.65  -616.678573    3      1      
iter:   6  04:13:12  -5.89  -4.82  -616.678797    3      1      
iter:   7  04:15:55  -5.83  -4.84  -616.678623    3      1      
iter:   8  04:18:37  -6.08  -5.01  -616.678596    2      1      
iter:   9  04:21:21  -6.36  -5.09  -616.678662    2      1      
iter:  10  04:24:04  -6.52  -5.26  -616.678656    2      1      
iter:  11  04:26:48  -6.68  -5.33  -616.678645    2      1      
iter:  12  04:29:32  -7.04  -5.41  -616.678632    2      1      
iter:  13  04:32:15  -7.51  -5.46  -616.678655    2      1      

Converged after 13 iterations.

Dipole moment: (-48.239801, -51.102325, -0.939054) |e|*Ang

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

Kinetic:       +669.105892
Potential:     -828.368058
External:        +0.000000
XC:            -488.770064
Entropy (-ST):   -0.514690
Local:          +31.610920
--------------------------
Free energy:   -616.936000
Extrapolated:  -616.678655

Fermi level: -7.62241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79545    0.18877
  0   295     -7.66592    0.13491
  0   296     -7.49206    0.04746
  0   297     -6.47049    0.00000

  1   294     -7.77642    0.36599
  1   295     -7.74822    0.34609
  1   296     -7.54906    0.14419
  1   297     -6.24270    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98147
  1 Ti   -0.00009    0.00525   -3.01671
  2 Ti    0.00009   -0.00123    3.23791
  3 O    -2.33967   -0.00033   -1.01814
  4 O     2.33941   -0.00033   -1.01811
  5 O    -0.00016   -0.00498    0.67307
  6 O    -0.00034    0.00373   -1.94726
  7 Ti    0.00352    0.00237    2.35720
  8 Ti   -0.00212    0.08511   -0.26713
  9 O    -0.65921    0.00312   -0.08221
 10 O     0.65322    0.01000   -0.09356
 11 O    -0.01016    0.02171   -1.24343
 12 O     0.00024    0.00209    0.00297
 13 Ti   -0.00081   -0.00284   -0.01107
 14 Ti   -0.00111   -0.02455    0.02792
 15 O    -0.00247   -0.02433   -0.00007
 16 O     0.00730   -0.01236   -0.01088
 17 O     0.01077    0.00207    0.01134
 18 O     0.01262   -0.01580   -0.02142
 19 Ti    0.00538    0.00102    0.02102
 20 Ti   -0.00829    0.04277   -0.23873
 21 O    -0.03962    0.04219    0.06847
 22 O     0.04031    0.04335    0.04869
 23 O    -0.01037   -0.01009   -0.00616
 24 O     0.00002    0.00206    1.98075
 25 Ti    0.00001   -0.00668   -3.00307
 26 Ti    0.00011   -0.00026    3.23631
 27 O    -2.33904    0.00080   -1.01760
 28 O     2.33877    0.00085   -1.01762
 29 O    -0.00082    0.00866    0.68254
 30 O    -0.00033    0.00415   -1.94599
 31 Ti    0.00234    0.01306    2.37880
 32 Ti   -0.00420   -0.02422   -0.25222
 33 O    -0.70124    0.02508   -0.05217
 34 O     0.69776    0.02186   -0.05897
 35 O    -0.01116    0.03602   -1.23844
 36 O     0.00079   -0.01605    0.00319
 37 Ti    0.00191    0.00833   -0.00960
 38 Ti    0.00027   -0.00224    0.00498
 39 O     0.00697   -0.00245    0.00256
 40 O     0.00369    0.00034    0.00235
 41 O    -0.00321   -0.01488    0.00215
 42 O    -0.00148   -0.00371   -0.01855
 43 Ti    0.00599    0.00370    0.02680
 44 Ti   -0.01930    0.06883   -0.40425
 45 O    -0.02440   -0.09219    0.08118
 46 O     0.02818   -0.09362    0.05010
 47 O    -0.01047    0.01049   -0.01886
 48 O     0.00006   -0.00051    1.98304
 49 Ti   -0.00014   -0.00079   -3.00958
 50 Ti    0.00012    0.00218    3.23746
 51 O    -2.33855   -0.00035   -1.01737
 52 O     2.33827   -0.00030   -1.01728
 53 O    -0.00136    0.01593    0.69767
 54 O    -0.00039   -0.00040   -1.94681
 55 Ti    0.00562   -0.00941    2.37846
 56 Ti   -0.00525   -0.05429   -0.29856
 57 O    -0.70936    0.02991   -0.04074
 58 O     0.70247    0.02716   -0.05541
 59 O    -0.00856    0.04715   -1.24761
 60 O     0.00585   -0.00921   -0.00263
 61 Ti   -0.00364   -0.01411   -0.01500
 62 Ti   -0.00486    0.00573    0.01377
 63 O    -0.00176   -0.01460    0.00664
 64 O     0.00506    0.00300   -0.00467
 65 O     0.01299   -0.00756    0.00535
 66 O     0.00144    0.00252   -0.03491
 67 Ti   -0.00020    0.00466    0.04148
 68 Ti    0.01317   -0.06524    0.03191
 69 O     0.02202    0.05085   -0.05273
 70 O    -0.02407    0.05555   -0.07257
 71 O     0.00344   -0.02651   -0.01612
 72 N     0.10118    0.05053   -0.01371
 73 N    -0.08976   -0.10907    0.12979
 74 O     0.01681   -0.10079    0.31918

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.869330    3.682698   26.601977    ( 0.0000,  0.0000,  0.0000)
  73 N      3.926673    3.941202   26.412841    ( 0.0000,  0.0000,  0.0000)
  74 O      3.228523    4.605062   23.613804    ( 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  04:54:12  -4.27   +inf  -616.677730    3      1      
iter:   2  04:56:56  -4.91  -3.95  -616.682946    3      1      
iter:   3  04:59:39  -5.29  -3.74  -616.678545    3      1      
iter:   4  05:02:22  -5.65  -4.48  -616.678749    2      1      
iter:   5  05:05:05  -5.75  -4.69  -616.678843    2      1      
iter:   6  05:07:48  -5.62  -4.85  -616.678908    2      1      
iter:   7  05:10:31  -5.68  -5.05  -616.678807    2      1      
iter:   8  05:13:13  -6.15  -5.13  -616.678835    2      1      
iter:   9  05:15:56  -6.37  -5.24  -616.678856    2      1      
iter:  10  05:18:40  -6.57  -5.26  -616.678900    2      1      
iter:  11  05:21:22  -6.28  -5.19  -616.678884    2      1      
iter:  12  05:24:05  -6.85  -5.11  -616.678857    2      1      
iter:  13  05:26:48  -7.19  -5.22  -616.678852    2      1      
iter:  14  05:29:32  -6.95  -5.19  -616.678857    2      1      
iter:  15  05:32:15  -6.76  -5.18  -616.678851    2      1      
iter:  16  05:34:59  -7.08  -5.33  -616.678820    2      1      
iter:  17  05:37:43  -7.16  -5.28  -616.678869    2      1      
iter:  18  05:40:26  -6.39  -5.34  -616.678874    2      1      
iter:  19  05:43:09  -6.94  -5.31  -616.678865    2      1      
iter:  20  05:45:44  -7.12  -5.29  -616.678866    2      1      
iter:  21  05:48:19  -7.32  -5.27  -616.678864    2      1      
iter:  22  05:50:54  -7.64  -5.23  -616.678809    2      1      

Converged after 22 iterations.

Dipole moment: (-48.239759, -51.102078, -0.940129) |e|*Ang

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

Kinetic:       +669.063428
Potential:     -828.334009
External:        +0.000000
XC:            -488.762451
Entropy (-ST):   -0.514948
Local:          +31.611697
--------------------------
Free energy:   -616.936282
Extrapolated:  -616.678809

Fermi level: -7.62350

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79635    0.18872
  0   295     -7.66743    0.13513
  0   296     -7.49337    0.04754
  0   297     -6.47145    0.00000

  1   294     -7.77772    0.36613
  1   295     -7.74952    0.34625
  1   296     -7.55039    0.14443
  1   297     -6.24365    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00063    1.98088
  1 Ti   -0.00009    0.00525   -3.01688
  2 Ti    0.00009   -0.00124    3.23805
  3 O    -2.33959   -0.00032   -1.01827
  4 O     2.33933   -0.00033   -1.01823
  5 O    -0.00016   -0.00499    0.67297
  6 O    -0.00034    0.00371   -1.94722
  7 Ti    0.00352    0.00230    2.35677
  8 Ti   -0.00212    0.08514   -0.26775
  9 O    -0.65920    0.00312   -0.08229
 10 O     0.65321    0.00999   -0.09365
 11 O    -0.01016    0.02172   -1.24363
 12 O     0.00024    0.00207    0.00305
 13 Ti   -0.00080   -0.00273   -0.01144
 14 Ti   -0.00112   -0.02440    0.02812
 15 O    -0.00235   -0.02434   -0.00006
 16 O     0.00719   -0.01236   -0.01086
 17 O     0.01077    0.00215    0.01226
 18 O     0.01260   -0.01558   -0.02095
 19 Ti    0.00532    0.00097    0.02051
 20 Ti   -0.00826    0.03986   -0.24053
 21 O    -0.04015    0.04215    0.06815
 22 O     0.04086    0.04333    0.04836
 23 O    -0.01041   -0.00969   -0.00737
 24 O     0.00002    0.00206    1.98015
 25 Ti    0.00001   -0.00669   -3.00324
 26 Ti    0.00011   -0.00026    3.23646
 27 O    -2.33896    0.00080   -1.01773
 28 O     2.33869    0.00085   -1.01775
 29 O    -0.00082    0.00866    0.68242
 30 O    -0.00033    0.00414   -1.94594
 31 Ti    0.00234    0.01313    2.37845
 32 Ti   -0.00421   -0.02420   -0.25281
 33 O    -0.70124    0.02508   -0.05222
 34 O     0.69777    0.02187   -0.05902
 35 O    -0.01115    0.03602   -1.23860
 36 O     0.00079   -0.01602    0.00337
 37 Ti    0.00192    0.00829   -0.01025
 38 Ti    0.00025   -0.00237    0.00508
 39 O     0.00706   -0.00248    0.00254
 40 O     0.00361    0.00033    0.00232
 41 O    -0.00318   -0.01493    0.00286
 42 O    -0.00151   -0.00383   -0.01817
 43 Ti    0.00593    0.00318    0.02592
 44 Ti   -0.02009    0.07077   -0.36584
 45 O    -0.02619   -0.08907    0.08166
 46 O     0.02995   -0.09059    0.05030
 47 O    -0.01059    0.01066   -0.01981
 48 O     0.00006   -0.00050    1.98246
 49 Ti   -0.00014   -0.00078   -3.00973
 50 Ti    0.00012    0.00217    3.23762
 51 O    -2.33847   -0.00034   -1.01749
 52 O     2.33819   -0.00030   -1.01740
 53 O    -0.00136    0.01593    0.69758
 54 O    -0.00039   -0.00037   -1.94677
 55 Ti    0.00562   -0.00941    2.37813
 56 Ti   -0.00526   -0.05434   -0.29918
 57 O    -0.70936    0.02992   -0.04078
 58 O     0.70247    0.02716   -0.05544
 59 O    -0.00856    0.04714   -1.24774
 60 O     0.00585   -0.00922   -0.00259
 61 Ti   -0.00364   -0.01419   -0.01578
 62 Ti   -0.00487    0.00570    0.01375
 63 O    -0.00163   -0.01460    0.00653
 64 O     0.00494    0.00300   -0.00478
 65 O     0.01299   -0.00760    0.00615
 66 O     0.00142    0.00239   -0.03450
 67 Ti   -0.00034    0.00532    0.04131
 68 Ti    0.01329   -0.06242    0.03077
 69 O     0.01961    0.04761   -0.05092
 70 O    -0.02164    0.05226   -0.07097
 71 O     0.00338   -0.02700   -0.01710
 72 N     0.05274    0.04878    0.01823
 73 N    -0.04666   -0.08920    0.13634
 74 O     0.01605   -0.10374    0.27436

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.869404    3.682412   26.598882    ( 0.0000,  0.0000,  0.0000)
  73 N      3.927468    3.939648   26.410434    ( 0.0000,  0.0000,  0.0000)
  74 O      3.228225    4.604408   23.614970    ( 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  05:57:39  -4.29   +inf  -616.679912    3      1      
iter:   2  06:00:24  -5.01  -4.03  -616.679915    3      1      
iter:   3  06:03:07  -5.43  -4.15  -616.678101    3      1      
iter:   4  06:05:51  -5.76  -4.25  -616.678895    2      1      
iter:   5  06:08:34  -5.81  -4.59  -616.678860    3      1      
iter:   6  06:11:17  -5.86  -4.81  -616.678902    3      1      
iter:   7  06:14:00  -5.78  -4.91  -616.678788    3      1      
iter:   8  06:16:43  -6.12  -4.99  -616.678816    2      1      
iter:   9  06:19:26  -6.28  -5.20  -616.678855    2      1      
iter:  10  06:22:10  -6.51  -5.30  -616.678846    2      1      
iter:  11  06:24:53  -6.77  -5.35  -616.678822    2      1      
iter:  12  06:27:35  -7.10  -5.33  -616.678795    2      1      
iter:  13  06:30:18  -7.15  -5.30  -616.678831    2      1      
iter:  14  06:33:02  -7.63  -5.39  -616.678831    2      1      

Converged after 14 iterations.

Dipole moment: (-48.239811, -51.102026, -0.938809) |e|*Ang

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

Kinetic:       +668.929410
Potential:     -828.227712
External:        +0.000000
XC:            -488.734833
Entropy (-ST):   -0.515005
Local:          +31.611806
--------------------------
Free energy:   -616.936333
Extrapolated:  -616.678831

Fermi level: -7.62229

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79526    0.18875
  0   295     -7.66643    0.13524
  0   296     -7.49230    0.04760
  0   297     -6.47033    0.00000

  1   294     -7.77665    0.36622
  1   295     -7.74841    0.34633
  1   296     -7.54933    0.14457
  1   297     -6.24254    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98108
  1 Ti   -0.00009    0.00525   -3.01708
  2 Ti    0.00009   -0.00123    3.23771
  3 O    -2.33963   -0.00033   -1.01825
  4 O     2.33937   -0.00033   -1.01822
  5 O    -0.00016   -0.00498    0.67312
  6 O    -0.00034    0.00373   -1.94717
  7 Ti    0.00352    0.00239    2.35726
  8 Ti   -0.00212    0.08509   -0.26731
  9 O    -0.65925    0.00313   -0.08215
 10 O     0.65326    0.01000   -0.09351
 11 O    -0.01016    0.02171   -1.24335
 12 O     0.00024    0.00206    0.00338
 13 Ti   -0.00082   -0.00289   -0.01170
 14 Ti   -0.00110   -0.02472    0.02742
 15 O    -0.00238   -0.02428   -0.00002
 16 O     0.00721   -0.01230   -0.01082
 17 O     0.01076    0.00226    0.01292
 18 O     0.01263   -0.01549   -0.02071
 19 Ti    0.00540    0.00090    0.02159
 20 Ti   -0.00833    0.03872   -0.24021
 21 O    -0.04073    0.04219    0.06805
 22 O     0.04145    0.04338    0.04826
 23 O    -0.01038   -0.00927   -0.00676
 24 O     0.00002    0.00206    1.98036
 25 Ti    0.00001   -0.00667   -3.00343
 26 Ti    0.00011   -0.00026    3.23612
 27 O    -2.33900    0.00081   -1.01771
 28 O     2.33873    0.00085   -1.01773
 29 O    -0.00082    0.00866    0.68262
 30 O    -0.00033    0.00415   -1.94590
 31 Ti    0.00234    0.01307    2.37884
 32 Ti   -0.00420   -0.02423   -0.25250
 33 O    -0.70127    0.02509   -0.05213
 34 O     0.69780    0.02187   -0.05893
 35 O    -0.01116    0.03601   -1.23839
 36 O     0.00079   -0.01607    0.00378
 37 Ti    0.00191    0.00797   -0.01074
 38 Ti    0.00027   -0.00222    0.00464
 39 O     0.00714   -0.00255    0.00264
 40 O     0.00352    0.00026    0.00242
 41 O    -0.00323   -0.01497    0.00383
 42 O    -0.00148   -0.00385   -0.01802
 43 Ti    0.00607    0.00281    0.02740
 44 Ti   -0.02091    0.07062   -0.33999
 45 O    -0.02840   -0.08601    0.08266
 46 O     0.03209   -0.08754    0.05110
 47 O    -0.01068    0.01044   -0.01859
 48 O     0.00006   -0.00051    1.98265
 49 Ti   -0.00014   -0.00080   -3.00994
 50 Ti    0.00012    0.00217    3.23726
 51 O    -2.33851   -0.00035   -1.01748
 52 O     2.33823   -0.00030   -1.01739
 53 O    -0.00136    0.01593    0.69772
 54 O    -0.00039   -0.00040   -1.94672
 55 Ti    0.00562   -0.00943    2.37848
 56 Ti   -0.00525   -0.05426   -0.29874
 57 O    -0.70939    0.02990   -0.04071
 58 O     0.70250    0.02715   -0.05538
 59 O    -0.00856    0.04716   -1.24754
 60 O     0.00585   -0.00918   -0.00222
 61 Ti   -0.00365   -0.01369   -0.01605
 62 Ti   -0.00486    0.00589    0.01357
 63 O    -0.00158   -0.01459    0.00669
 64 O     0.00489    0.00301   -0.00463
 65 O     0.01298   -0.00767    0.00689
 66 O     0.00145    0.00226   -0.03431
 67 Ti   -0.00019    0.00586    0.04190
 68 Ti    0.01322   -0.06124    0.02998
 69 O     0.01729    0.04452   -0.04930
 70 O    -0.01938    0.04909   -0.06947
 71 O     0.00343   -0.02725   -0.01674
 72 N     0.09120    0.04678    0.03811
 73 N    -0.07980   -0.07525    0.13409
 74 O     0.01415   -0.11028    0.24951

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.870357    3.682089   26.595901    ( 0.0000,  0.0000,  0.0000)
  73 N      3.927412    3.938165   26.407996    ( 0.0000,  0.0000,  0.0000)
  74 O      3.227879    4.603385   23.616848    ( 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  06:52:36  -4.24   +inf  -616.679541    4      1      
iter:   2  06:55:19  -4.98  -4.06  -616.677506    3      1      
iter:   3  06:58:02  -5.48  -3.96  -616.678671    3      1      
iter:   4  07:00:45  -5.82  -4.32  -616.678479    3      1      
iter:   5  07:03:29  -5.64  -4.30  -616.678726    3      1      
iter:   6  07:06:12  -5.75  -4.60  -616.678976    3      1      
iter:   7  07:08:54  -5.81  -4.70  -616.678818    3      1      
iter:   8  07:11:37  -6.40  -4.79  -616.678802    2      1      
iter:   9  07:14:20  -6.45  -4.85  -616.678804    3      1      
iter:  10  07:17:04  -6.73  -5.01  -616.678760    2      1      
iter:  11  07:19:47  -6.98  -5.03  -616.678839    2      1      
iter:  12  07:22:30  -7.11  -5.10  -616.678764    3      1      
iter:  13  07:25:13  -7.03  -5.24  -616.678768    3      1      
iter:  14  07:27:56  -7.42  -5.36  -616.678760    2      1      

Converged after 14 iterations.

Dipole moment: (-48.239894, -51.101568, -0.941260) |e|*Ang

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

Kinetic:       +668.989166
Potential:     -828.274633
External:        +0.000000
XC:            -488.748947
Entropy (-ST):   -0.515257
Local:          +31.613283
--------------------------
Free energy:   -616.936388
Extrapolated:  -616.678760

Fermi level: -7.62449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79742    0.18874
  0   295     -7.66912    0.13550
  0   296     -7.49479    0.04770
  0   297     -6.47252    0.00000

  1   294     -7.77913    0.36640
  1   295     -7.75087    0.34652
  1   296     -7.55184    0.14487
  1   297     -6.24473    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98090
  1 Ti   -0.00009    0.00525   -3.01759
  2 Ti    0.00009   -0.00124    3.23743
  3 O    -2.33963   -0.00033   -1.01858
  4 O     2.33937   -0.00033   -1.01854
  5 O    -0.00016   -0.00498    0.67310
  6 O    -0.00034    0.00373   -1.94711
  7 Ti    0.00352    0.00240    2.35724
  8 Ti   -0.00212    0.08507   -0.26760
  9 O    -0.65925    0.00313   -0.08214
 10 O     0.65327    0.01000   -0.09349
 11 O    -0.01015    0.02171   -1.24343
 12 O     0.00024    0.00205    0.00356
 13 Ti   -0.00082   -0.00291   -0.01245
 14 Ti   -0.00110   -0.02459    0.02699
 15 O    -0.00225   -0.02423   -0.00009
 16 O     0.00709   -0.01225   -0.01088
 17 O     0.01076    0.00248    0.01397
 18 O     0.01262   -0.01522   -0.02006
 19 Ti    0.00539    0.00074    0.02290
 20 Ti   -0.00832    0.03489   -0.24069
 21 O    -0.04152    0.04225    0.06842
 22 O     0.04227    0.04346    0.04862
 23 O    -0.01036   -0.00854   -0.00774
 24 O     0.00002    0.00206    1.98016
 25 Ti    0.00001   -0.00668   -3.00396
 26 Ti    0.00011   -0.00027    3.23582
 27 O    -2.33900    0.00081   -1.01803
 28 O     2.33873    0.00085   -1.01806
 29 O    -0.00082    0.00866    0.68260
 30 O    -0.00033    0.00415   -1.94584
 31 Ti    0.00234    0.01300    2.37883
 32 Ti   -0.00421   -0.02423   -0.25281
 33 O    -0.70128    0.02509   -0.05211
 34 O     0.69781    0.02188   -0.05891
 35 O    -0.01115    0.03601   -1.23849
 36 O     0.00079   -0.01609    0.00410
 37 Ti    0.00191    0.00784   -0.01179
 38 Ti    0.00027   -0.00217    0.00468
 39 O     0.00732   -0.00261    0.00253
 40 O     0.00335    0.00020    0.00231
 41 O    -0.00323   -0.01502    0.00546
 42 O    -0.00147   -0.00392   -0.01743
 43 Ti    0.00611    0.00268    0.02883
 44 Ti   -0.02247    0.07107   -0.28439
 45 O    -0.03165   -0.08100    0.08440
 46 O     0.03527   -0.08260    0.05259
 47 O    -0.01070    0.01025   -0.01852
 48 O     0.00006   -0.00051    1.98246
 49 Ti   -0.00014   -0.00079   -3.01048
 50 Ti    0.00012    0.00218    3.23698
 51 O    -2.33851   -0.00035   -1.01781
 52 O     2.33823   -0.00030   -1.01772
 53 O    -0.00136    0.01593    0.69769
 54 O    -0.00039   -0.00041   -1.94666
 55 Ti    0.00562   -0.00938    2.37847
 56 Ti   -0.00526   -0.05423   -0.29902
 57 O    -0.70940    0.02990   -0.04069
 58 O     0.70251    0.02714   -0.05536
 59 O    -0.00856    0.04715   -1.24763
 60 O     0.00585   -0.00916   -0.00206
 61 Ti   -0.00366   -0.01351   -0.01704
 62 Ti   -0.00486    0.00572    0.01335
 63 O    -0.00141   -0.01459    0.00661
 64 O     0.00472    0.00301   -0.00470
 65 O     0.01297   -0.00784    0.00798
 66 O     0.00146    0.00203   -0.03376
 67 Ti   -0.00017    0.00634    0.04308
 68 Ti    0.01329   -0.05736    0.02908
 69 O     0.01349    0.03929   -0.04624
 70 O    -0.01560    0.04376   -0.06655
 71 O     0.00345   -0.02780   -0.01775
 72 N    -0.09756    0.01791    0.10636
 73 N     0.10518   -0.01662    0.12018
 74 O     0.01314   -0.11102    0.18444

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.869107    3.681224   26.593394    ( 0.0000,  0.0000,  0.0000)
  73 N      3.929371    3.937523   26.404934    ( 0.0000,  0.0000,  0.0000)
  74 O      3.227440    4.602202   23.618759    ( 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  07:45:00  -3.74   +inf  -616.687664    4      1      
iter:   2  07:47:43  -3.92  -3.12  -616.720136    3      1      
iter:   3  07:50:27  -4.60  -3.01  -616.679985    4      1      
iter:   4  07:53:09  -5.06  -3.91  -616.678692    3      1      
iter:   5  07:55:56  -5.43  -4.02  -616.680422    3      1      
iter:   6  07:58:41  -4.80  -3.97  -616.676668    4      1      
iter:   7  08:01:24  -5.19  -4.06  -616.679536    3      1      
iter:   8  08:04:07  -5.43  -4.15  -616.677968    3      1      
iter:   9  08:06:51  -6.10  -4.46  -616.678314    3      1      
iter:  10  08:09:35  -6.07  -4.49  -616.678147    3      1      
iter:  11  08:12:18  -6.27  -4.64  -616.678230    3      1      
iter:  12  08:15:02  -6.30  -4.65  -616.678013    3      1      
iter:  13  08:17:45  -6.45  -4.81  -616.678107    3      1      
iter:  14  08:20:29  -6.84  -4.93  -616.678056    3      1      
iter:  15  08:23:12  -6.99  -5.09  -616.678159    3      1      
iter:  16  08:25:55  -7.05  -5.11  -616.678063    3      1      
iter:  17  08:28:38  -7.53  -5.39  -616.678070    2      1      

Converged after 17 iterations.

Dipole moment: (-48.239831, -51.101514, -0.939858) |e|*Ang

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

Kinetic:       +668.353297
Potential:     -827.770660
External:        +0.000000
XC:            -488.615824
Entropy (-ST):   -0.515437
Local:          +31.612835
--------------------------
Free energy:   -616.935788
Extrapolated:  -616.678070

Fermi level: -7.62324

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79625    0.18876
  0   295     -7.66837    0.13576
  0   296     -7.49382    0.04781
  0   297     -6.47131    0.00000

  1   294     -7.77817    0.36659
  1   295     -7.74984    0.34669
  1   296     -7.55087    0.14514
  1   297     -6.24352    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98186
  1 Ti   -0.00009    0.00525   -3.01666
  2 Ti    0.00009   -0.00124    3.23814
  3 O    -2.33972   -0.00033   -1.01793
  4 O     2.33946   -0.00033   -1.01790
  5 O    -0.00016   -0.00498    0.67321
  6 O    -0.00034    0.00372   -1.94724
  7 Ti    0.00352    0.00241    2.35729
  8 Ti   -0.00212    0.08509   -0.26754
  9 O    -0.65930    0.00312   -0.08213
 10 O     0.65332    0.01000   -0.09348
 11 O    -0.01015    0.02171   -1.24345
 12 O     0.00024    0.00208    0.00390
 13 Ti   -0.00083   -0.00298   -0.01272
 14 Ti   -0.00110   -0.02445    0.02680
 15 O    -0.00207   -0.02419   -0.00001
 16 O     0.00691   -0.01221   -0.01080
 17 O     0.01076    0.00259    0.01579
 18 O     0.01263   -0.01486   -0.01933
 19 Ti    0.00540    0.00023    0.02151
 20 Ti   -0.00833    0.03152   -0.24388
 21 O    -0.04246    0.04217    0.06616
 22 O     0.04320    0.04340    0.04636
 23 O    -0.01036   -0.00784   -0.00905
 24 O     0.00001    0.00206    1.98113
 25 Ti    0.00001   -0.00669   -3.00304
 26 Ti    0.00011   -0.00027    3.23652
 27 O    -2.33909    0.00080   -1.01739
 28 O     2.33882    0.00085   -1.01742
 29 O    -0.00082    0.00866    0.68272
 30 O    -0.00033    0.00415   -1.94597
 31 Ti    0.00234    0.01301    2.37894
 32 Ti   -0.00421   -0.02423   -0.25273
 33 O    -0.70134    0.02508   -0.05208
 34 O     0.69787    0.02187   -0.05888
 35 O    -0.01115    0.03601   -1.23850
 36 O     0.00079   -0.01610    0.00466
 37 Ti    0.00190    0.00785   -0.01247
 38 Ti    0.00027   -0.00207    0.00495
 39 O     0.00753   -0.00267    0.00253
 40 O     0.00313    0.00014    0.00231
 41 O    -0.00324   -0.01510    0.00690
 42 O    -0.00146   -0.00401   -0.01687
 43 Ti    0.00616    0.00182    0.02667
 44 Ti   -0.02395    0.07199   -0.23391
 45 O    -0.03492   -0.07608    0.08329
 46 O     0.03841   -0.07776    0.05116
 47 O    -0.01088    0.01030   -0.01976
 48 O     0.00006   -0.00051    1.98343
 49 Ti   -0.00014   -0.00079   -3.00956
 50 Ti    0.00012    0.00218    3.23768
 51 O    -2.33860   -0.00035   -1.01717
 52 O     2.33832   -0.00030   -1.01708
 53 O    -0.00136    0.01593    0.69780
 54 O    -0.00039   -0.00039   -1.94679
 55 Ti    0.00562   -0.00940    2.37860
 56 Ti   -0.00526   -0.05426   -0.29894
 57 O    -0.70945    0.02991   -0.04065
 58 O     0.70257    0.02715   -0.05532
 59 O    -0.00856    0.04717   -1.24765
 60 O     0.00584   -0.00920   -0.00173
 61 Ti   -0.00366   -0.01340   -0.01764
 62 Ti   -0.00486    0.00550    0.01345
 63 O    -0.00118   -0.01457    0.00660
 64 O     0.00449    0.00302   -0.00471
 65 O     0.01297   -0.00788    0.00967
 66 O     0.00147    0.00173   -0.03308
 67 Ti   -0.00017    0.00783    0.04106
 68 Ti    0.01335   -0.05430    0.02572
 69 O     0.00937    0.03418   -0.04516
 70 O    -0.01155    0.03852   -0.06567
 71 O     0.00345   -0.02851   -0.01929
 72 N     0.35622    0.13113    0.05706
 73 N    -0.30673   -0.11353    0.19397
 74 O     0.01318   -0.10930    0.12789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.870080    3.680939   26.590737    ( 0.0000,  0.0000,  0.0000)
  73 N      3.929328    3.936423   26.402290    ( 0.0000,  0.0000,  0.0000)
  74 O      3.227000    4.600955   23.620385    ( 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  08:45:11  -4.29   +inf  -616.678467    4      1      
iter:   2  08:47:55  -5.05  -4.15  -616.677030    3      1      
iter:   3  08:50:38  -5.54  -4.07  -616.677873    2      1      
iter:   4  08:53:22  -5.88  -4.37  -616.677689    2      1      
iter:   5  08:56:05  -5.81  -4.34  -616.677951    3      1      
iter:   6  08:58:47  -5.86  -4.64  -616.678143    3      1      
iter:   7  09:01:30  -5.85  -4.77  -616.678007    3      1      
iter:   8  09:04:13  -6.48  -4.84  -616.678012    2      1      
iter:   9  09:06:56  -6.70  -4.91  -616.677995    2      1      
iter:  10  09:09:39  -6.85  -5.08  -616.677942    2      1      
iter:  11  09:12:23  -7.12  -5.06  -616.678060    2      1      
iter:  12  09:15:05  -7.16  -5.10  -616.677989    3      1      
iter:  13  09:17:48  -7.07  -5.29  -616.677970    3      1      
iter:  14  09:20:32  -7.32  -5.38  -616.677961    2      1      
iter:  15  09:23:15  -7.64  -5.43  -616.677983    2      1      

Converged after 15 iterations.

Dipole moment: (-48.239832, -51.101019, -0.941314) |e|*Ang

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

Kinetic:       +668.389259
Potential:     -827.796231
External:        +0.000000
XC:            -488.627309
Entropy (-ST):   -0.515618
Local:          +31.614107
--------------------------
Free energy:   -616.935792
Extrapolated:  -616.677983

Fermi level: -7.62447

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79748    0.18876
  0   295     -7.67001    0.13598
  0   296     -7.49528    0.04790
  0   297     -6.47256    0.00000

  1   294     -7.77964    0.36674
  1   295     -7.75125    0.34683
  1   296     -7.55234    0.14538
  1   297     -6.24476    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98123
  1 Ti   -0.00009    0.00525   -3.01737
  2 Ti    0.00009   -0.00124    3.23766
  3 O    -2.33966   -0.00033   -1.01837
  4 O     2.33940   -0.00033   -1.01833
  5 O    -0.00016   -0.00498    0.67330
  6 O    -0.00034    0.00373   -1.94712
  7 Ti    0.00352    0.00240    2.35718
  8 Ti   -0.00212    0.08506   -0.26796
  9 O    -0.65935    0.00312   -0.08213
 10 O     0.65337    0.01000   -0.09349
 11 O    -0.01016    0.02172   -1.24350
 12 O     0.00024    0.00205    0.00411
 13 Ti   -0.00084   -0.00295   -0.01314
 14 Ti   -0.00110   -0.02465    0.02667
 15 O    -0.00206   -0.02414    0.00008
 16 O     0.00691   -0.01215   -0.01071
 17 O     0.01076    0.00281    0.01638
 18 O     0.01264   -0.01466   -0.01882
 19 Ti    0.00539    0.00024    0.02272
 20 Ti   -0.00834    0.02879   -0.24355
 21 O    -0.04311    0.04220    0.06743
 22 O     0.04389    0.04346    0.04762
 23 O    -0.01037   -0.00719   -0.00927
 24 O     0.00002    0.00206    1.98050
 25 Ti    0.00001   -0.00668   -3.00375
 26 Ti    0.00011   -0.00026    3.23606
 27 O    -2.33903    0.00081   -1.01782
 28 O     2.33876    0.00085   -1.01785
 29 O    -0.00082    0.00866    0.68285
 30 O    -0.00033    0.00415   -1.94585
 31 Ti    0.00234    0.01301    2.37877
 32 Ti   -0.00420   -0.02424   -0.25327
 33 O    -0.70138    0.02510   -0.05210
 34 O     0.69791    0.02189   -0.05890
 35 O    -0.01116    0.03601   -1.23854
 36 O     0.00079   -0.01611    0.00492
 37 Ti    0.00191    0.00748   -0.01313
 38 Ti    0.00026   -0.00213    0.00477
 39 O     0.00764   -0.00273    0.00269
 40 O     0.00303    0.00009    0.00247
 41 O    -0.00324   -0.01516    0.00815
 42 O    -0.00147   -0.00410   -0.01640
 43 Ti    0.00619    0.00118    0.02815
 44 Ti   -0.02513    0.07204   -0.18985
 45 O    -0.03757   -0.07167    0.08578
 46 O     0.04101   -0.07343    0.05325
 47 O    -0.01102    0.01024   -0.01927
 48 O     0.00006   -0.00051    1.98280
 49 Ti   -0.00014   -0.00079   -3.01026
 50 Ti    0.00012    0.00218    3.23721
 51 O    -2.33854   -0.00035   -1.01760
 52 O     2.33826   -0.00030   -1.01751
 53 O    -0.00136    0.01592    0.69789
 54 O    -0.00039   -0.00041   -1.94668
 55 Ti    0.00562   -0.00939    2.37840
 56 Ti   -0.00525   -0.05422   -0.29938
 57 O    -0.70949    0.02989   -0.04068
 58 O     0.70260    0.02713   -0.05535
 59 O    -0.00856    0.04716   -1.24769
 60 O     0.00585   -0.00917   -0.00154
 61 Ti   -0.00366   -0.01305   -0.01824
 62 Ti   -0.00486    0.00576    0.01346
 63 O    -0.00106   -0.01458    0.00675
 64 O     0.00437    0.00301   -0.00457
 65 O     0.01296   -0.00806    0.01032
 66 O     0.00148    0.00156   -0.03275
 67 Ti   -0.00018    0.00857    0.04235
 68 Ti    0.01340   -0.05150    0.02562
 69 O     0.00620    0.02965   -0.04110
 70 O    -0.00838    0.03392   -0.06190
 71 O     0.00344   -0.02899   -0.01928
 72 N     0.18174    0.09600    0.08588
 73 N    -0.14460   -0.06980    0.15679
 74 O     0.01198   -0.10246    0.07264

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.870643    3.680584   26.588261    ( 0.0000,  0.0000,  0.0000)
  73 N      3.929632    3.935551   26.399387    ( 0.0000,  0.0000,  0.0000)
  74 O      3.226521    4.599425   23.621849    ( 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  09:42:37  -4.32   +inf  -616.677184    2      1      
iter:   2  09:45:21  -5.05  -4.04  -616.680464    2      1      
iter:   3  09:48:04  -5.49  -3.86  -616.677126    3      1      
iter:   4  09:50:47  -5.91  -4.40  -616.677529    2      1      
iter:   5  09:53:30  -6.05  -4.67  -616.677551    2      1      
iter:   6  09:56:13  -6.09  -4.81  -616.677679    2      1      
iter:   7  09:58:56  -5.93  -4.93  -616.677547    2      1      
iter:   8  10:01:40  -6.48  -5.06  -616.677556    2      1      
iter:   9  10:04:22  -6.73  -5.20  -616.677595    2      1      
iter:  10  10:07:05  -6.90  -5.37  -616.677552    2      1      
iter:  11  10:09:49  -7.27  -5.30  -616.677588    2      1      
iter:  12  10:12:32  -7.28  -5.54  -616.677587    2      1      
iter:  13  10:15:15  -7.82  -5.60  -616.677611    2      1      

Converged after 13 iterations.

Dipole moment: (-48.239739, -51.100807, -0.940934) |e|*Ang

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

Kinetic:       +668.336544
Potential:     -827.755214
External:        +0.000000
XC:            -488.615533
Entropy (-ST):   -0.515721
Local:          +31.614452
--------------------------
Free energy:   -616.935471
Extrapolated:  -616.677611

Fermi level: -7.62406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79718    0.18879
  0   295     -7.66989    0.13613
  0   296     -7.49506    0.04797
  0   297     -6.47221    0.00000

  1   294     -7.77938    0.36684
  1   295     -7.75099    0.34694
  1   296     -7.55213    0.14557
  1   297     -6.24442    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98172
  1 Ti   -0.00009    0.00525   -3.01706
  2 Ti    0.00009   -0.00123    3.23784
  3 O    -2.33974   -0.00033   -1.01813
  4 O     2.33948   -0.00033   -1.01810
  5 O    -0.00016   -0.00498    0.67348
  6 O    -0.00034    0.00374   -1.94716
  7 Ti    0.00352    0.00242    2.35736
  8 Ti   -0.00212    0.08505   -0.26790
  9 O    -0.65938    0.00312   -0.08209
 10 O     0.65339    0.01000   -0.09345
 11 O    -0.01016    0.02172   -1.24345
 12 O     0.00023    0.00205    0.00433
 13 Ti   -0.00085   -0.00312   -0.01356
 14 Ti   -0.00109   -0.02469    0.02613
 15 O    -0.00200   -0.02409    0.00007
 16 O     0.00685   -0.01211   -0.01072
 17 O     0.01075    0.00302    0.01748
 18 O     0.01265   -0.01440   -0.01836
 19 Ti    0.00543   -0.00002    0.02327
 20 Ti   -0.00838    0.02691   -0.24427
 21 O    -0.04380    0.04223    0.06693
 22 O     0.04459    0.04351    0.04712
 23 O    -0.01034   -0.00662   -0.00927
 24 O     0.00002    0.00206    1.98099
 25 Ti    0.00001   -0.00668   -3.00343
 26 Ti    0.00011   -0.00026    3.23623
 27 O    -2.33912    0.00081   -1.01759
 28 O     2.33884    0.00085   -1.01761
 29 O    -0.00082    0.00866    0.68304
 30 O    -0.00033    0.00415   -1.94589
 31 Ti    0.00234    0.01300    2.37893
 32 Ti   -0.00420   -0.02423   -0.25323
 33 O    -0.70141    0.02511   -0.05206
 34 O     0.69794    0.02189   -0.05886
 35 O    -0.01116    0.03602   -1.23852
 36 O     0.00079   -0.01612    0.00525
 37 Ti    0.00191    0.00750   -0.01367
 38 Ti    0.00026   -0.00197    0.00466
 39 O     0.00776   -0.00275    0.00273
 40 O     0.00291    0.00007    0.00251
 41 O    -0.00327   -0.01523    0.00944
 42 O    -0.00145   -0.00419   -0.01602
 43 Ti    0.00628    0.00080    0.02847
 44 Ti   -0.02630    0.07143   -0.15359
 45 O    -0.04014   -0.06782    0.08609
 46 O     0.04345   -0.06965    0.05318
 47 O    -0.01117    0.01014   -0.01938
 48 O     0.00006   -0.00052    1.98328
 49 Ti   -0.00014   -0.00079   -3.00995
 50 Ti    0.00012    0.00218    3.23738
 51 O    -2.33862   -0.00035   -1.01737
 52 O     2.33834   -0.00030   -1.01728
 53 O    -0.00136    0.01592    0.69806
 54 O    -0.00039   -0.00041   -1.94671
 55 Ti    0.00562   -0.00939    2.37859
 56 Ti   -0.00525   -0.05423   -0.29928
 57 O    -0.70952    0.02989   -0.04064
 58 O     0.70263    0.02713   -0.05530
 59 O    -0.00856    0.04716   -1.24765
 60 O     0.00584   -0.00918   -0.00132
 61 Ti   -0.00367   -0.01285   -0.01867
 62 Ti   -0.00485    0.00563    0.01333
 63 O    -0.00093   -0.01461    0.00677
 64 O     0.00424    0.00298   -0.00455
 65 O     0.01295   -0.00819    0.01132
 66 O     0.00150    0.00136   -0.03241
 67 Ti   -0.00008    0.00932    0.04228
 68 Ti    0.01337   -0.04964    0.02413
 69 O     0.00293    0.02561   -0.03875
 70 O    -0.00518    0.02979   -0.05981
 71 O     0.00347   -0.02942   -0.01947
 72 N     0.14037    0.08743    0.07337
 73 N    -0.10153   -0.06300    0.13980
 74 O     0.01084   -0.09241    0.02662

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.871042    3.680231   26.585710    ( 0.0000,  0.0000,  0.0000)
  73 N      3.930176    3.934626   26.396509    ( 0.0000,  0.0000,  0.0000)
  74 O      3.226061    4.597889   23.622808    ( 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  10:43:27  -4.34   +inf  -616.675716    3      1      
iter:   2  10:46:13  -4.83  -3.75  -616.684460    3      1      
iter:   3  10:48:57  -5.37  -3.54  -616.677011    3      1      
iter:   4  10:51:41  -5.88  -4.58  -616.677171    2      1      
iter:   5  10:54:27  -5.95  -4.74  -616.677198    3      1      
iter:   6  10:57:19  -5.94  -4.88  -616.677205    3      1      
iter:   7  11:00:11  -5.93  -5.10  -616.677096    3      1      
iter:   8  11:03:01  -6.39  -5.11  -616.677136    2      1      
iter:   9  11:05:53  -6.87  -5.20  -616.677165    2      1      
iter:  10  11:08:45  -7.04  -5.32  -616.677163    2      1      
iter:  11  11:11:37  -7.09  -5.34  -616.677173    2      1      
iter:  12  11:14:30  -7.29  -5.48  -616.677168    2      1      
iter:  13  11:17:22  -7.58  -5.66  -616.677197    2      1      

Converged after 13 iterations.

Dipole moment: (-48.239719, -51.100606, -0.940724) |e|*Ang

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

Kinetic:       +668.255714
Potential:     -827.689825
External:        +0.000000
XC:            -488.599462
Entropy (-ST):   -0.515830
Local:          +31.614291
--------------------------
Free energy:   -616.935112
Extrapolated:  -616.677197

Fermi level: -7.62394

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79706    0.18879
  0   295     -7.67001    0.13626
  0   296     -7.49507    0.04802
  0   297     -6.47208    0.00000

  1   294     -7.77939    0.36692
  1   295     -7.75098    0.34703
  1   296     -7.55214    0.14570
  1   297     -6.24428    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98174
  1 Ti   -0.00009    0.00524   -3.01696
  2 Ti    0.00009   -0.00123    3.23780
  3 O    -2.33971   -0.00033   -1.01809
  4 O     2.33945   -0.00033   -1.01805
  5 O    -0.00016   -0.00498    0.67353
  6 O    -0.00034    0.00373   -1.94719
  7 Ti    0.00352    0.00239    2.35712
  8 Ti   -0.00212    0.08507   -0.26810
  9 O    -0.65941    0.00312   -0.08217
 10 O     0.65343    0.00999   -0.09353
 11 O    -0.01016    0.02173   -1.24357
 12 O     0.00023    0.00209    0.00450
 13 Ti   -0.00085   -0.00307   -0.01366
 14 Ti   -0.00109   -0.02456    0.02637
 15 O    -0.00191   -0.02401    0.00014
 16 O     0.00677   -0.01203   -0.01064
 17 O     0.01075    0.00313    0.01815
 18 O     0.01265   -0.01419   -0.01791
 19 Ti    0.00541   -0.00004    0.02307
 20 Ti   -0.00837    0.02497   -0.24503
 21 O    -0.04422    0.04227    0.06670
 22 O     0.04503    0.04356    0.04687
 23 O    -0.01037   -0.00626   -0.00965
 24 O     0.00002    0.00206    1.98102
 25 Ti    0.00001   -0.00668   -3.00334
 26 Ti    0.00011   -0.00026    3.23619
 27 O    -2.33908    0.00081   -1.01754
 28 O     2.33881    0.00085   -1.01757
 29 O    -0.00082    0.00866    0.68311
 30 O    -0.00033    0.00415   -1.94592
 31 Ti    0.00234    0.01306    2.37875
 32 Ti   -0.00420   -0.02423   -0.25343
 33 O    -0.70145    0.02512   -0.05212
 34 O     0.69797    0.02191   -0.05892
 35 O    -0.01116    0.03602   -1.23858
 36 O     0.00079   -0.01614    0.00548
 37 Ti    0.00191    0.00746   -0.01395
 38 Ti    0.00026   -0.00206    0.00499
 39 O     0.00787   -0.00279    0.00281
 40 O     0.00279    0.00003    0.00259
 41 O    -0.00327   -0.01536    0.01002
 42 O    -0.00146   -0.00438   -0.01569
 43 Ti    0.00625    0.00055    0.02815
 44 Ti   -0.02718    0.07071   -0.12580
 45 O    -0.04135   -0.06543    0.08602
 46 O     0.04458   -0.06737    0.05263
 47 O    -0.01141    0.01019   -0.01938
 48 O     0.00006   -0.00051    1.98331
 49 Ti   -0.00014   -0.00079   -3.00985
 50 Ti    0.00012    0.00217    3.23735
 51 O    -2.33859   -0.00035   -1.01731
 52 O     2.33831   -0.00030   -1.01723
 53 O    -0.00136    0.01592    0.69812
 54 O    -0.00039   -0.00041   -1.94674
 55 Ti    0.00562   -0.00942    2.37840
 56 Ti   -0.00526   -0.05425   -0.29950
 57 O    -0.70954    0.02988   -0.04069
 58 O     0.70266    0.02712   -0.05536
 59 O    -0.00856    0.04715   -1.24775
 60 O     0.00584   -0.00920   -0.00120
 61 Ti   -0.00367   -0.01283   -0.01898
 62 Ti   -0.00485    0.00560    0.01363
 63 O    -0.00080   -0.01466    0.00678
 64 O     0.00412    0.00292   -0.00454
 65 O     0.01295   -0.00820    0.01182
 66 O     0.00150    0.00134   -0.03226
 67 Ti   -0.00013    0.00965    0.04228
 68 Ti    0.01342   -0.04779    0.02347
 69 O     0.00078    0.02302   -0.03637
 70 O    -0.00301    0.02718   -0.05783
 71 O     0.00343   -0.02971   -0.01976
 72 N     0.15243    0.09288    0.04331
 73 N    -0.10777   -0.06591    0.14121
 74 O     0.01162   -0.07502   -0.00774

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.871989    3.680088   26.582704    ( 0.0000,  0.0000,  0.0000)
  73 N      3.930314    3.933573   26.393826    ( 0.0000,  0.0000,  0.0000)
  74 O      3.225616    4.596099   23.623840    ( 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  11:40:22  -4.26   +inf  -616.676699    4      1      
iter:   2  11:43:18  -5.03  -4.15  -616.676547    3      1      
iter:   3  11:46:12  -5.50  -4.26  -616.677255    2      1      
iter:   4  11:49:05  -5.80  -4.48  -616.676719    2      1      
iter:   5  11:51:57  -5.78  -4.39  -616.676882    3      1      
iter:   6  11:54:49  -5.75  -4.66  -616.677142    3      1      
iter:   7  11:57:42  -5.78  -4.78  -616.677016    3      1      
iter:   8  12:00:36  -6.33  -4.83  -616.676977    2      1      
iter:   9  12:03:29  -6.43  -4.95  -616.676957    3      1      
iter:  10  12:06:22  -6.74  -5.09  -616.676951    2      1      
iter:  11  12:09:15  -7.05  -5.13  -616.677000    2      1      
iter:  12  12:12:07  -7.00  -5.25  -616.676911    2      1      
iter:  13  12:14:59  -7.50  -5.23  -616.676962    2      1      

Converged after 13 iterations.

Dipole moment: (-48.239657, -51.100141, -0.942349) |e|*Ang

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

Kinetic:       +668.351525
Potential:     -827.766088
External:        +0.000000
XC:            -488.619781
Entropy (-ST):   -0.516010
Local:          +31.615387
--------------------------
Free energy:   -616.934967
Extrapolated:  -616.676962

Fermi level: -7.62542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79845    0.18877
  0   295     -7.67176    0.13641
  0   296     -7.49671    0.04808
  0   297     -6.47355    0.00000

  1   294     -7.78101    0.36701
  1   295     -7.75262    0.34715
  1   296     -7.55380    0.14588
  1   297     -6.24575    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98130
  1 Ti   -0.00009    0.00525   -3.01763
  2 Ti    0.00009   -0.00124    3.23750
  3 O    -2.33968   -0.00033   -1.01837
  4 O     2.33942   -0.00033   -1.01834
  5 O    -0.00016   -0.00497    0.67345
  6 O    -0.00034    0.00373   -1.94705
  7 Ti    0.00352    0.00245    2.35749
  8 Ti   -0.00212    0.08503   -0.26800
  9 O    -0.65936    0.00313   -0.08199
 10 O     0.65338    0.01000   -0.09335
 11 O    -0.01016    0.02172   -1.24341
 12 O     0.00023    0.00204    0.00461
 13 Ti   -0.00086   -0.00324   -0.01423
 14 Ti   -0.00109   -0.02471    0.02542
 15 O    -0.00191   -0.02396    0.00003
 16 O     0.00676   -0.01197   -0.01075
 17 O     0.01074    0.00319    0.01862
 18 O     0.01266   -0.01415   -0.01778
 19 Ti    0.00545   -0.00063    0.02412
 20 Ti   -0.00838    0.02308   -0.24476
 21 O    -0.04463    0.04227    0.06687
 22 O     0.04547    0.04357    0.04704
 23 O    -0.01032   -0.00588   -0.01011
 24 O     0.00002    0.00206    1.98057
 25 Ti    0.00001   -0.00668   -3.00402
 26 Ti    0.00011   -0.00027    3.23588
 27 O    -2.33905    0.00081   -1.01783
 28 O     2.33878    0.00085   -1.01785
 29 O    -0.00082    0.00866    0.68302
 30 O    -0.00033    0.00415   -1.94578
 31 Ti    0.00234    0.01297    2.37908
 32 Ti   -0.00421   -0.02425   -0.25337
 33 O    -0.70140    0.02511   -0.05196
 34 O     0.69792    0.02189   -0.05876
 35 O    -0.01115    0.03601   -1.23848
 36 O     0.00079   -0.01617    0.00566
 37 Ti    0.00191    0.00742   -0.01488
 38 Ti    0.00026   -0.00184    0.00453
 39 O     0.00787   -0.00288    0.00265
 40 O     0.00280   -0.00006    0.00243
 41 O    -0.00328   -0.01540    0.01054
 42 O    -0.00145   -0.00441   -0.01554
 43 Ti    0.00634    0.00113    0.02988
 44 Ti   -0.02825    0.06856   -0.10133
 45 O    -0.04283   -0.06308    0.08647
 46 O     0.04598   -0.06507    0.05272
 47 O    -0.01145    0.01004   -0.01887
 48 O     0.00006   -0.00051    1.98287
 49 Ti   -0.00014   -0.00079   -3.01054
 50 Ti    0.00012    0.00218    3.23704
 51 O    -2.33856   -0.00035   -1.01761
 52 O     2.33828   -0.00030   -1.01752
 53 O    -0.00136    0.01592    0.69803
 54 O    -0.00039   -0.00041   -1.94660
 55 Ti    0.00562   -0.00939    2.37872
 56 Ti   -0.00526   -0.05420   -0.29938
 57 O    -0.70950    0.02988   -0.04054
 58 O     0.70262    0.02712   -0.05520
 59 O    -0.00856    0.04717   -1.24762
 60 O     0.00584   -0.00913   -0.00108
 61 Ti   -0.00368   -0.01255   -0.01961
 62 Ti   -0.00485    0.00554    0.01337
 63 O    -0.00081   -0.01464    0.00670
 64 O     0.00412    0.00294   -0.00462
 65 O     0.01295   -0.00823    0.01235
 66 O     0.00150    0.00129   -0.03214
 67 Ti   -0.00003    0.00981    0.04336
 68 Ti    0.01340   -0.04606    0.02269
 69 O    -0.00118    0.02068   -0.03402
 70 O    -0.00107    0.02479   -0.05572
 71 O     0.00347   -0.02993   -0.02017
 72 N     0.00981    0.06006    0.01124
 73 N     0.02460   -0.04438    0.09572
 74 O     0.00991   -0.06113   -0.04307

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.872338    3.679953   26.579314    ( 0.0000,  0.0000,  0.0000)
  73 N      3.931111    3.932383   26.391113    ( 0.0000,  0.0000,  0.0000)
  74 O      3.225208    4.594278   23.624445    ( 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  12:42:29  -4.24   +inf  -616.676900    3      1      
iter:   2  12:45:24  -4.97  -4.21  -616.678160    3      1      
iter:   3  12:48:18  -5.39  -4.11  -616.676568    3      1      
iter:   4  12:51:10  -5.71  -4.48  -616.676907    2      1      
iter:   5  12:54:03  -5.81  -4.66  -616.676854    3      1      
iter:   6  12:56:57  -5.69  -4.84  -616.676874    3      1      
iter:   7  12:59:50  -5.72  -4.98  -616.676808    3      1      
iter:   8  13:02:42  -6.01  -5.04  -616.676865    2      1      
iter:   9  13:05:36  -6.37  -5.31  -616.676888    2      1      
iter:  10  13:08:29  -6.72  -5.35  -616.676862    2      1      
iter:  11  13:11:23  -6.95  -5.39  -616.676845    2      1      
iter:  12  13:14:16  -7.23  -5.33  -616.676845    2      1      
iter:  13  13:17:10  -7.27  -5.32  -616.676841    2      1      
iter:  14  13:20:03  -7.77  -5.30  -616.676838    2      1      

Converged after 14 iterations.

Dipole moment: (-48.239607, -51.100186, -0.940245) |e|*Ang

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

Kinetic:       +668.305601
Potential:     -827.729399
External:        +0.000000
XC:            -488.609492
Entropy (-ST):   -0.516120
Local:          +31.614512
--------------------------
Free energy:   -616.934898
Extrapolated:  -616.676838

Fermi level: -7.62373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79668    0.18874
  0   295     -7.67022    0.13648
  0   296     -7.49512    0.04811
  0   297     -6.47182    0.00000

  1   294     -7.77939    0.36705
  1   295     -7.75101    0.34721
  1   296     -7.55221    0.14598
  1   297     -6.24402    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98077
  1 Ti   -0.00009    0.00525   -3.01776
  2 Ti    0.00009   -0.00123    3.23726
  3 O    -2.33961   -0.00033   -1.01840
  4 O     2.33935   -0.00033   -1.01837
  5 O    -0.00016   -0.00497    0.67342
  6 O    -0.00034    0.00373   -1.94703
  7 Ti    0.00352    0.00247    2.35749
  8 Ti   -0.00212    0.08504   -0.26805
  9 O    -0.65938    0.00313   -0.08199
 10 O     0.65340    0.01000   -0.09335
 11 O    -0.01016    0.02173   -1.24339
 12 O     0.00023    0.00205    0.00467
 13 Ti   -0.00087   -0.00329   -0.01425
 14 Ti   -0.00109   -0.02480    0.02522
 15 O    -0.00191   -0.02391    0.00002
 16 O     0.00676   -0.01192   -0.01075
 17 O     0.01074    0.00319    0.01905
 18 O     0.01265   -0.01405   -0.01755
 19 Ti    0.00542   -0.00115    0.02379
 20 Ti   -0.00834    0.02186   -0.24555
 21 O    -0.04484    0.04218    0.06659
 22 O     0.04571    0.04349    0.04675
 23 O    -0.01039   -0.00591   -0.00991
 24 O     0.00002    0.00206    1.98002
 25 Ti    0.00001   -0.00669   -3.00415
 26 Ti    0.00011   -0.00027    3.23563
 27 O    -2.33898    0.00081   -1.01786
 28 O     2.33871    0.00085   -1.01788
 29 O    -0.00082    0.00866    0.68299
 30 O    -0.00033    0.00415   -1.94577
 31 Ti    0.00234    0.01295    2.37908
 32 Ti   -0.00421   -0.02425   -0.25343
 33 O    -0.70142    0.02511   -0.05196
 34 O     0.69795    0.02190   -0.05876
 35 O    -0.01115    0.03601   -1.23845
 36 O     0.00079   -0.01619    0.00577
 37 Ti    0.00192    0.00736   -0.01514
 38 Ti    0.00025   -0.00179    0.00445
 39 O     0.00791   -0.00292    0.00263
 40 O     0.00276   -0.00008    0.00241
 41 O    -0.00329   -0.01547    0.01075
 42 O    -0.00149   -0.00454   -0.01549
 43 Ti    0.00624    0.00068    0.02892
 44 Ti   -0.02853    0.06857   -0.08691
 45 O    -0.04338   -0.06162    0.08539
 46 O     0.04648   -0.06373    0.05111
 47 O    -0.01177    0.01036   -0.01907
 48 O     0.00006   -0.00051    1.98233
 49 Ti   -0.00014   -0.00079   -3.01067
 50 Ti    0.00012    0.00219    3.23679
 51 O    -2.33849   -0.00035   -1.01764
 52 O     2.33821   -0.00030   -1.01755
 53 O    -0.00136    0.01592    0.69800
 54 O    -0.00039   -0.00041   -1.94658
 55 Ti    0.00562   -0.00940    2.37872
 56 Ti   -0.00526   -0.05419   -0.29942
 57 O    -0.70952    0.02988   -0.04055
 58 O     0.70264    0.02712   -0.05521
 59 O    -0.00856    0.04716   -1.24761
 60 O     0.00584   -0.00914   -0.00102
 61 Ti   -0.00367   -0.01243   -0.01973
 62 Ti   -0.00485    0.00557    0.01351
 63 O    -0.00075   -0.01466    0.00667
 64 O     0.00406    0.00292   -0.00465
 65 O     0.01295   -0.00824    0.01258
 66 O     0.00149    0.00132   -0.03205
 67 Ti   -0.00010    0.01076    0.04288
 68 Ti    0.01342   -0.04540    0.02214
 69 O    -0.00270    0.01928   -0.03205
 70 O     0.00048    0.02341   -0.05417
 71 O     0.00340   -0.03014   -0.01964
 72 N     0.01971    0.05686   -0.01475
 73 N     0.01514   -0.04921    0.08796
 74 O     0.00853   -0.04498   -0.06058

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.872981    3.679969   26.575231    ( 0.0000,  0.0000,  0.0000)
  73 N      3.931758    3.930912   26.388498    ( 0.0000,  0.0000,  0.0000)
  74 O      3.224802    4.592156   23.625067    ( 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  13:40:24  -4.11   +inf  -616.679591    3      1      
iter:   2  13:43:17  -4.68  -3.80  -616.673595    3      1      
iter:   3  13:46:10  -5.10  -3.57  -616.676980    3      1      
iter:   4  13:49:03  -5.47  -4.53  -616.676785    2      1      
iter:   5  13:51:55  -5.67  -4.57  -616.676768    2      1      
iter:   6  13:54:48  -5.40  -4.66  -616.676972    3      1      
iter:   7  13:57:40  -5.23  -4.81  -616.676758    3      1      
iter:   8  14:00:32  -5.93  -5.00  -616.676834    2      1      
iter:   9  14:03:25  -5.75  -5.08  -616.676875    2      1      
iter:  10  14:06:17  -6.39  -4.92  -616.676882    2      1      
iter:  11  14:09:10  -6.47  -5.10  -616.676832    2      1      
iter:  12  14:12:03  -6.56  -5.29  -616.676866    2      1      
iter:  13  14:14:55  -6.45  -5.25  -616.676851    2      1      
iter:  14  14:17:48  -6.65  -5.30  -616.676850    2      1      
iter:  15  14:20:42  -7.55  -5.32  -616.676838    2      1      

Converged after 15 iterations.

Dipole moment: (-48.239542, -51.099700, -0.942070) |e|*Ang

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

Kinetic:       +668.369329
Potential:     -827.780821
External:        +0.000000
XC:            -488.622217
Entropy (-ST):   -0.516084
Local:          +31.614913
--------------------------
Free energy:   -616.934880
Extrapolated:  -616.676838

Fermi level: -7.62508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79822    0.18880
  0   295     -7.67162    0.13651
  0   296     -7.49651    0.04813
  0   297     -6.47327    0.00000

  1   294     -7.78075    0.36706
  1   295     -7.75239    0.34723
  1   296     -7.55360    0.14601
  1   297     -6.24547    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98170
  1 Ti   -0.00009    0.00525   -3.01734
  2 Ti    0.00009   -0.00124    3.23774
  3 O    -2.33971   -0.00033   -1.01820
  4 O     2.33946   -0.00033   -1.01816
  5 O    -0.00016   -0.00497    0.67345
  6 O    -0.00034    0.00374   -1.94713
  7 Ti    0.00352    0.00244    2.35740
  8 Ti   -0.00212    0.08502   -0.26823
  9 O    -0.65941    0.00313   -0.08202
 10 O     0.65343    0.01001   -0.09338
 11 O    -0.01016    0.02173   -1.24354
 12 O     0.00023    0.00206    0.00464
 13 Ti   -0.00088   -0.00353   -0.01434
 14 Ti   -0.00108   -0.02482    0.02507
 15 O    -0.00182   -0.02378    0.00011
 16 O     0.00667   -0.01178   -0.01067
 17 O     0.01074    0.00333    0.01938
 18 O     0.01267   -0.01388   -0.01733
 19 Ti    0.00549   -0.00123    0.02353
 20 Ti   -0.00839    0.02137   -0.24559
 21 O    -0.04503    0.04229    0.06637
 22 O     0.04592    0.04359    0.04653
 23 O    -0.01031   -0.00549   -0.01110
 24 O     0.00002    0.00206    1.98098
 25 Ti    0.00001   -0.00669   -3.00374
 26 Ti    0.00011   -0.00026    3.23612
 27 O    -2.33909    0.00081   -1.01765
 28 O     2.33882    0.00085   -1.01768
 29 O    -0.00082    0.00866    0.68302
 30 O    -0.00033    0.00414   -1.94586
 31 Ti    0.00234    0.01297    2.37897
 32 Ti   -0.00421   -0.02422   -0.25359
 33 O    -0.70145    0.02511   -0.05200
 34 O     0.69798    0.02190   -0.05880
 35 O    -0.01115    0.03601   -1.23863
 36 O     0.00079   -0.01624    0.00577
 37 Ti    0.00192    0.00752   -0.01523
 38 Ti    0.00026   -0.00161    0.00463
 39 O     0.00799   -0.00299    0.00276
 40 O     0.00267   -0.00016    0.00253
 41 O    -0.00331   -0.01566    0.01119
 42 O    -0.00145   -0.00464   -0.01539
 43 Ti    0.00642    0.00063    0.02895
 44 Ti   -0.02967    0.06461   -0.07207
 45 O    -0.04421   -0.06035    0.08491
 46 O     0.04714   -0.06252    0.05036
 47 O    -0.01180    0.01015   -0.02022
 48 O     0.00006   -0.00052    1.98326
 49 Ti   -0.00014   -0.00078   -3.01025
 50 Ti    0.00012    0.00218    3.23728
 51 O    -2.33859   -0.00035   -1.01743
 52 O     2.33832   -0.00031   -1.01734
 53 O    -0.00136    0.01592    0.69801
 54 O    -0.00039   -0.00040   -1.94667
 55 Ti    0.00562   -0.00939    2.37867
 56 Ti   -0.00526   -0.05422   -0.29955
 57 O    -0.70955    0.02988   -0.04055
 58 O     0.70267    0.02712   -0.05522
 59 O    -0.00856    0.04716   -1.24778
 60 O     0.00584   -0.00911   -0.00105
 61 Ti   -0.00369   -0.01227   -0.01971
 62 Ti   -0.00483    0.00541    0.01379
 63 O    -0.00070   -0.01471    0.00675
 64 O     0.00401    0.00286   -0.00457
 65 O     0.01295   -0.00825    0.01292
 66 O     0.00151    0.00124   -0.03202
 67 Ti    0.00011    0.01101    0.04217
 68 Ti    0.01334   -0.04470    0.02093
 69 O    -0.00428    0.01773   -0.03013
 70 O     0.00200    0.02182   -0.05245
 71 O     0.00346   -0.03013   -0.02092
 72 N    -0.06170    0.03859    0.02454
 73 N     0.09026   -0.03776    0.07313
 74 O     0.00566   -0.02618   -0.08165

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.873233    3.679978   26.572362    ( 0.0000,  0.0000,  0.0000)
  73 N      3.932231    3.929828   26.386763    ( 0.0000,  0.0000,  0.0000)
  74 O      3.224530    4.590310   23.625095    ( 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  14:42:24  -4.40   +inf  -616.676172    3      1      
iter:   2  14:45:18  -5.11  -4.43  -616.677084    3      1      
iter:   3  14:48:10  -5.47  -4.55  -616.676503    2      1      
iter:   4  14:51:04  -5.75  -4.61  -616.676678    2      1      
iter:   5  14:53:56  -5.86  -4.77  -616.676708    2      1      
iter:   6  14:56:49  -5.78  -4.94  -616.676766    2      1      
iter:   7  14:59:42  -5.80  -5.10  -616.676726    2      1      
iter:   8  15:02:35  -6.21  -5.32  -616.676737    2      1      
iter:   9  15:05:27  -6.40  -5.36  -616.676753    2      1      
iter:  10  15:08:20  -6.55  -5.28  -616.676777    2      1      
iter:  11  15:11:13  -6.82  -5.33  -616.676747    2      1      
iter:  12  15:14:06  -6.97  -5.47  -616.676758    2      1      
iter:  13  15:16:59  -7.30  -5.44  -616.676743    2      1      
iter:  14  15:19:52  -7.33  -5.54  -616.676721    2      1      
iter:  15  15:22:44  -7.55  -5.46  -616.676701    2      1      

Converged after 15 iterations.

Dipole moment: (-48.239565, -51.099451, -0.941438) |e|*Ang

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

Kinetic:       +668.410078
Potential:     -827.811740
External:        +0.000000
XC:            -488.631075
Entropy (-ST):   -0.516187
Local:          +31.614128
--------------------------
Free energy:   -616.934795
Extrapolated:  -616.676701

Fermi level: -7.62466

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79765    0.18875
  0   295     -7.67125    0.13653
  0   296     -7.49612    0.04814
  0   297     -6.47278    0.00000

  1   294     -7.78031    0.36705
  1   295     -7.75204    0.34728
  1   296     -7.55322    0.14605
  1   297     -6.24498    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98114
  1 Ti   -0.00009    0.00523   -3.01751
  2 Ti    0.00009   -0.00124    3.23764
  3 O    -2.33962   -0.00032   -1.01828
  4 O     2.33936   -0.00033   -1.01824
  5 O    -0.00016   -0.00497    0.67341
  6 O    -0.00034    0.00374   -1.94716
  7 Ti    0.00352    0.00236    2.35725
  8 Ti   -0.00212    0.08504   -0.26830
  9 O    -0.65940    0.00313   -0.08210
 10 O     0.65342    0.01001   -0.09345
 11 O    -0.01016    0.02174   -1.24355
 12 O     0.00023    0.00208    0.00468
 13 Ti   -0.00087   -0.00340   -0.01436
 14 Ti   -0.00109   -0.02478    0.02508
 15 O    -0.00185   -0.02371    0.00003
 16 O     0.00671   -0.01172   -0.01073
 17 O     0.01074    0.00331    0.01929
 18 O     0.01266   -0.01387   -0.01726
 19 Ti    0.00543   -0.00133    0.02385
 20 Ti   -0.00829    0.02120   -0.24476
 21 O    -0.04506    0.04235    0.06651
 22 O     0.04596    0.04366    0.04667
 23 O    -0.01034   -0.00534   -0.01035
 24 O     0.00002    0.00205    1.98041
 25 Ti    0.00001   -0.00668   -3.00391
 26 Ti    0.00011   -0.00025    3.23604
 27 O    -2.33899    0.00080   -1.01773
 28 O     2.33872    0.00085   -1.01776
 29 O    -0.00082    0.00865    0.68297
 30 O    -0.00033    0.00413   -1.94588
 31 Ti    0.00234    0.01305    2.37884
 32 Ti   -0.00421   -0.02420   -0.25365
 33 O    -0.70144    0.02511   -0.05206
 34 O     0.69797    0.02189   -0.05886
 35 O    -0.01115    0.03599   -1.23858
 36 O     0.00079   -0.01624    0.00577
 37 Ti    0.00194    0.00748   -0.01538
 38 Ti    0.00025   -0.00168    0.00464
 39 O     0.00795   -0.00303    0.00267
 40 O     0.00270   -0.00019    0.00245
 41 O    -0.00330   -0.01574    0.01093
 42 O    -0.00147   -0.00475   -0.01549
 43 Ti    0.00632    0.00070    0.02980
 44 Ti   -0.03005    0.06020   -0.07161
 45 O    -0.04385   -0.06064    0.08427
 46 O     0.04671   -0.06285    0.04940
 47 O    -0.01192    0.00995   -0.01928
 48 O     0.00006   -0.00050    1.98271
 49 Ti   -0.00014   -0.00078   -3.01039
 50 Ti    0.00012    0.00217    3.23720
 51 O    -2.33850   -0.00035   -1.01750
 52 O     2.33823   -0.00030   -1.01741
 53 O    -0.00136    0.01592    0.69797
 54 O    -0.00039   -0.00039   -1.94670
 55 Ti    0.00562   -0.00938    2.37854
 56 Ti   -0.00526   -0.05425   -0.29964
 57 O    -0.70954    0.02988   -0.04062
 58 O     0.70266    0.02712   -0.05528
 59 O    -0.00856    0.04717   -1.24776
 60 O     0.00585   -0.00914   -0.00108
 61 Ti   -0.00367   -0.01234   -0.01990
 62 Ti   -0.00485    0.00544    0.01391
 63 O    -0.00069   -0.01475    0.00658
 64 O     0.00400    0.00281   -0.00473
 65 O     0.01296   -0.00819    0.01283
 66 O     0.00148    0.00136   -0.03220
 67 Ti    0.00007    0.01106    0.04239
 68 Ti    0.01336   -0.04428    0.02073
 69 O    -0.00430    0.01794   -0.02921
 70 O     0.00209    0.02204   -0.05180
 71 O     0.00342   -0.02995   -0.02037
 72 N    -0.08337    0.02729    0.06283
 73 N     0.12496   -0.03341    0.06948
 74 O     0.00219   -0.01955   -0.07980

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.873549    3.679515   26.566929    ( 0.0000,  0.0000,  0.0000)
  73 N      3.933665    3.927574   26.382710    ( 0.0000,  0.0000,  0.0000)
  74 O      3.223929    4.586203   23.624289    ( 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  15:38:19  -3.77   +inf  -616.678641    3      1      
iter:   2  15:41:12  -4.49  -3.91  -616.673512    3      1      
iter:   3  15:44:05  -4.87  -3.68  -616.676558    3      1      
iter:   4  15:46:59  -5.18  -4.40  -616.676473    3      1      
iter:   5  15:49:52  -5.15  -4.46  -616.676847    3      1      
iter:   6  15:52:44  -5.12  -4.42  -616.676449    3      1      
iter:   7  15:55:37  -5.18  -4.74  -616.676241    3      1      
iter:   8  15:58:31  -5.70  -4.90  -616.676247    2      1      
iter:   9  16:01:23  -5.98  -4.98  -616.676297    2      1      
iter:  10  16:04:15  -6.30  -5.06  -616.676275    3      1      
iter:  11  16:07:08  -6.23  -5.17  -616.676263    3      1      
iter:  12  16:10:00  -6.78  -5.24  -616.676272    2      1      
iter:  13  16:12:52  -7.09  -5.31  -616.676231    2      1      
iter:  14  16:15:45  -7.32  -5.34  -616.676322    2      1      
iter:  15  16:18:38  -7.46  -5.32  -616.676250    2      1      

Converged after 15 iterations.

Dipole moment: (-48.239404, -51.098982, -0.941544) |e|*Ang

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

Kinetic:       +668.432747
Potential:     -827.829361
External:        +0.000000
XC:            -488.634580
Entropy (-ST):   -0.516087
Local:          +31.612988
--------------------------
Free energy:   -616.934294
Extrapolated:  -616.676250

Fermi level: -7.62473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79774    0.18876
  0   295     -7.67103    0.13638
  0   296     -7.49602    0.04808
  0   297     -6.47281    0.00000

  1   294     -7.78016    0.36690
  1   295     -7.75201    0.34720
  1   296     -7.55311    0.14588
  1   297     -6.24501    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98159
  1 Ti   -0.00009    0.00524   -3.01715
  2 Ti    0.00009   -0.00124    3.23786
  3 O    -2.33963   -0.00033   -1.01810
  4 O     2.33937   -0.00033   -1.01806
  5 O    -0.00016   -0.00497    0.67333
  6 O    -0.00034    0.00374   -1.94717
  7 Ti    0.00352    0.00242    2.35724
  8 Ti   -0.00212    0.08500   -0.26819
  9 O    -0.65941    0.00311   -0.08211
 10 O     0.65342    0.00999   -0.09347
 11 O    -0.01016    0.02172   -1.24347
 12 O     0.00023    0.00204    0.00457
 13 Ti   -0.00089   -0.00360   -0.01396
 14 Ti   -0.00108   -0.02499    0.02494
 15 O    -0.00188   -0.02361    0.00002
 16 O     0.00673   -0.01160   -0.01075
 17 O     0.01072    0.00320    0.01866
 18 O     0.01268   -0.01398   -0.01748
 19 Ti    0.00549   -0.00175    0.02269
 20 Ti   -0.00829    0.02344   -0.24403
 21 O    -0.04457    0.04242    0.06611
 22 O     0.04550    0.04370    0.04624
 23 O    -0.01032   -0.00547   -0.01041
 24 O     0.00002    0.00205    1.98085
 25 Ti    0.00001   -0.00668   -3.00355
 26 Ti    0.00011   -0.00026    3.23624
 27 O    -2.33900    0.00081   -1.01756
 28 O     2.33873    0.00085   -1.01759
 29 O    -0.00082    0.00865    0.68290
 30 O    -0.00033    0.00415   -1.94591
 31 Ti    0.00234    0.01297    2.37878
 32 Ti   -0.00421   -0.02422   -0.25354
 33 O    -0.70145    0.02511   -0.05211
 34 O     0.69797    0.02190   -0.05891
 35 O    -0.01115    0.03601   -1.23854
 36 O     0.00079   -0.01623    0.00553
 37 Ti    0.00194    0.00765   -0.01492
 38 Ti    0.00026   -0.00157    0.00475
 39 O     0.00783   -0.00308    0.00269
 40 O     0.00282   -0.00024    0.00246
 41 O    -0.00332   -0.01592    0.00993
 42 O    -0.00145   -0.00491   -0.01595
 43 Ti    0.00638    0.00161    0.02932
 44 Ti   -0.03033    0.05141   -0.09788
 45 O    -0.04163   -0.06359    0.08106
 46 O     0.04425   -0.06593    0.04554
 47 O    -0.01214    0.00981   -0.02003
 48 O     0.00006   -0.00051    1.98316
 49 Ti   -0.00014   -0.00079   -3.01005
 50 Ti    0.00012    0.00218    3.23741
 51 O    -2.33851   -0.00035   -1.01733
 52 O     2.33823   -0.00031   -1.01724
 53 O    -0.00136    0.01592    0.69791
 54 O    -0.00039   -0.00041   -1.94672
 55 Ti    0.00562   -0.00937    2.37845
 56 Ti   -0.00526   -0.05420   -0.29949
 57 O    -0.70953    0.02989   -0.04067
 58 O     0.70265    0.02713   -0.05534
 59 O    -0.00856    0.04717   -1.24765
 60 O     0.00584   -0.00911   -0.00122
 61 Ti   -0.00369   -0.01220   -0.01917
 62 Ti   -0.00483    0.00550    0.01454
 63 O    -0.00072   -0.01481    0.00658
 64 O     0.00404    0.00275   -0.00474
 65 O     0.01296   -0.00801    0.01200
 66 O     0.00147    0.00167   -0.03293
 67 Ti    0.00026    0.01053    0.04128
 68 Ti    0.01318   -0.04668    0.02017
 69 O    -0.00349    0.02058   -0.02789
 70 O     0.00128    0.02479   -0.05103
 71 O     0.00342   -0.02928   -0.02079
 72 N     0.00711    0.03027    0.12835
 73 N     0.07903   -0.05159    0.10383
 74 O    -0.00426   -0.01279   -0.05196

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.874560    3.678196   26.562754    ( 0.0000,  0.0000,  0.0000)
  73 N      3.934864    3.925386   26.378570    ( 0.0000,  0.0000,  0.0000)
  74 O      3.223383    4.581472   23.623175    ( 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  16:42:41  -3.81   +inf  -616.679405    3      1      
iter:   2  16:45:34  -4.44  -3.65  -616.671973    3      1      
iter:   3  16:48:27  -4.86  -3.42  -616.676423    3      1      
iter:   4  16:51:19  -5.26  -4.26  -616.675725    3      1      
iter:   5  16:54:12  -5.41  -4.48  -616.675554    3      1      
iter:   6  16:57:04  -5.36  -4.57  -616.675929    3      1      
iter:   7  16:59:57  -5.21  -4.65  -616.675685    3      1      
iter:   8  17:02:49  -5.87  -4.87  -616.675716    2      1      
iter:   9  17:05:41  -6.26  -4.96  -616.675614    2      1      
iter:  10  17:08:33  -6.37  -5.01  -616.675692    2      1      
iter:  11  17:11:25  -6.36  -4.99  -616.675723    2      1      
iter:  12  17:14:18  -6.92  -4.93  -616.675704    2      1      
iter:  13  17:17:10  -6.06  -5.00  -616.675730    2      1      
iter:  14  17:20:03  -6.60  -5.16  -616.675689    2      1      
iter:  15  17:22:56  -7.19  -5.24  -616.675657    2      1      
iter:  16  17:25:48  -6.07  -5.29  -616.675637    2      1      
iter:  17  17:28:40  -6.21  -5.10  -616.675634    2      1      
iter:  18  17:31:32  -6.09  -5.45  -616.675641    2      1      
iter:  19  17:34:24  -7.42  -5.46  -616.675653    2      1      

Converged after 19 iterations.

Dipole moment: (-48.239304, -51.098539, -0.942068) |e|*Ang

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

Kinetic:       +668.543511
Potential:     -827.915983
External:        +0.000000
XC:            -488.657381
Entropy (-ST):   -0.515929
Local:          +31.612164
--------------------------
Free energy:   -616.933618
Extrapolated:  -616.675653

Fermi level: -7.62518

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79824    0.18878
  0   295     -7.67100    0.13613
  0   296     -7.49623    0.04799
  0   297     -6.47331    0.00000

  1   294     -7.78027    0.36669
  1   295     -7.75229    0.34708
  1   296     -7.55331    0.14564
  1   297     -6.24552    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98163
  1 Ti   -0.00009    0.00524   -3.01718
  2 Ti    0.00009   -0.00124    3.23780
  3 O    -2.33965   -0.00033   -1.01807
  4 O     2.33939   -0.00033   -1.01803
  5 O    -0.00016   -0.00497    0.67341
  6 O    -0.00034    0.00373   -1.94715
  7 Ti    0.00353    0.00250    2.35730
  8 Ti   -0.00213    0.08507   -0.26799
  9 O    -0.65935    0.00313   -0.08209
 10 O     0.65337    0.01000   -0.09345
 11 O    -0.01016    0.02173   -1.24350
 12 O     0.00024    0.00213    0.00429
 13 Ti   -0.00089   -0.00381   -0.01354
 14 Ti   -0.00108   -0.02493    0.02469
 15 O    -0.00196   -0.02343   -0.00006
 16 O     0.00681   -0.01143   -0.01082
 17 O     0.01072    0.00314    0.01774
 18 O     0.01269   -0.01407   -0.01773
 19 Ti    0.00553   -0.00247    0.02319
 20 Ti   -0.00825    0.02567   -0.24185
 21 O    -0.04382    0.04237    0.06694
 22 O     0.04478    0.04364    0.04706
 23 O    -0.01030   -0.00585   -0.00946
 24 O     0.00002    0.00206    1.98090
 25 Ti    0.00001   -0.00668   -3.00356
 26 Ti    0.00011   -0.00027    3.23619
 27 O    -2.33902    0.00081   -1.01752
 28 O     2.33875    0.00085   -1.01755
 29 O    -0.00082    0.00865    0.68294
 30 O    -0.00033    0.00415   -1.94589
 31 Ti    0.00234    0.01296    2.37891
 32 Ti   -0.00421   -0.02426   -0.25327
 33 O    -0.70140    0.02510   -0.05205
 34 O     0.69793    0.02189   -0.05885
 35 O    -0.01115    0.03600   -1.23858
 36 O     0.00079   -0.01634    0.00513
 37 Ti    0.00197    0.00806   -0.01444
 38 Ti    0.00025   -0.00145    0.00499
 39 O     0.00770   -0.00315    0.00264
 40 O     0.00294   -0.00030    0.00240
 41 O    -0.00332   -0.01612    0.00865
 42 O    -0.00146   -0.00503   -0.01638
 43 Ti    0.00634    0.00275    0.02998
 44 Ti   -0.03009    0.04349   -0.13225
 45 O    -0.03820   -0.06742    0.07794
 46 O     0.04062   -0.06994    0.04174
 47 O    -0.01240    0.00990   -0.01975
 48 O     0.00006   -0.00051    1.98318
 49 Ti   -0.00014   -0.00078   -3.01007
 50 Ti    0.00012    0.00218    3.23734
 51 O    -2.33853   -0.00035   -1.01730
 52 O     2.33825   -0.00030   -1.01721
 53 O    -0.00136    0.01593    0.69797
 54 O    -0.00039   -0.00040   -1.94670
 55 Ti    0.00562   -0.00943    2.37854
 56 Ti   -0.00526   -0.05422   -0.29932
 57 O    -0.70949    0.02989   -0.04064
 58 O     0.70260    0.02713   -0.05531
 59 O    -0.00856    0.04716   -1.24775
 60 O     0.00585   -0.00910   -0.00152
 61 Ti   -0.00369   -0.01227   -0.01828
 62 Ti   -0.00482    0.00532    0.01529
 63 O    -0.00088   -0.01492    0.00657
 64 O     0.00418    0.00264   -0.00474
 65 O     0.01298   -0.00782    0.01092
 66 O     0.00146    0.00196   -0.03364
 67 Ti    0.00037    0.01009    0.04169
 68 Ti    0.01300   -0.04928    0.02116
 69 O    -0.00163    0.02441   -0.02545
 70 O    -0.00051    0.02879   -0.04914
 71 O     0.00341   -0.02861   -0.01966
 72 N     0.03339   -0.00024    0.14878
 73 N     0.08878   -0.03009    0.12063
 74 O    -0.00466   -0.02904   -0.01596

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.875725    3.676479   26.563164    ( 0.0000,  0.0000,  0.0000)
  73 N      3.935210    3.925030   26.377662    ( 0.0000,  0.0000,  0.0000)
  74 O      3.223458    4.578530   23.622212    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:08:11  -4.35   +inf  -616.678121    3      1      
iter:   2  18:11:05  -4.74  -3.75  -616.672514    2      1      
iter:   3  18:13:57  -5.13  -3.55  -616.676554    3      1      
iter:   4  18:16:52  -5.49  -4.39  -616.675816    2      1      
iter:   5  18:19:45  -5.59  -4.68  -616.675733    2      1      
iter:   6  18:22:37  -5.72  -4.80  -616.676090    3      1      
iter:   7  18:25:29  -5.83  -4.80  -616.675859    2      1      
iter:   8  18:28:22  -6.08  -5.03  -616.675907    2      1      
iter:   9  18:31:13  -6.42  -5.10  -616.675861    2      1      
iter:  10  18:34:05  -6.58  -5.27  -616.675881    2      1      
iter:  11  18:36:58  -6.68  -5.31  -616.675846    2      1      
iter:  12  18:39:50  -6.90  -5.38  -616.675897    2      1      
iter:  13  18:42:42  -7.22  -5.43  -616.675858    2      1      
iter:  14  18:45:34  -7.65  -5.64  -616.675850    2      1      

Converged after 14 iterations.

Dipole moment: (-48.239253, -51.098050, -0.942170) |e|*Ang

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

Kinetic:       +668.661612
Potential:     -828.008819
External:        +0.000000
XC:            -488.682503
Entropy (-ST):   -0.515845
Local:          +31.611783
--------------------------
Free energy:   -616.933773
Extrapolated:  -616.675850

Fermi level: -7.62533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79833    0.18876
  0   295     -7.67085    0.13597
  0   296     -7.49621    0.04792
  0   297     -6.47345    0.00000

  1   294     -7.78019    0.36654
  1   295     -7.75234    0.34700
  1   296     -7.55329    0.14547
  1   297     -6.24565    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98116
  1 Ti   -0.00009    0.00523   -3.01753
  2 Ti    0.00009   -0.00124    3.23750
  3 O    -2.33960   -0.00033   -1.01835
  4 O     2.33934   -0.00033   -1.01832
  5 O    -0.00016   -0.00498    0.67326
  6 O    -0.00034    0.00372   -1.94712
  7 Ti    0.00353    0.00245    2.35734
  8 Ti   -0.00213    0.08505   -0.26789
  9 O    -0.65932    0.00311   -0.08207
 10 O     0.65333    0.00998   -0.09342
 11 O    -0.01016    0.02172   -1.24345
 12 O     0.00023    0.00211    0.00417
 13 Ti   -0.00089   -0.00385   -0.01322
 14 Ti   -0.00108   -0.02502    0.02469
 15 O    -0.00202   -0.02333   -0.00002
 16 O     0.00687   -0.01132   -0.01078
 17 O     0.01072    0.00307    0.01690
 18 O     0.01269   -0.01417   -0.01803
 19 Ti    0.00550   -0.00264    0.02332
 20 Ti   -0.00816    0.02772   -0.23994
 21 O    -0.04326    0.04252    0.06735
 22 O     0.04423    0.04376    0.04747
 23 O    -0.01031   -0.00626   -0.00889
 24 O     0.00002    0.00206    1.98042
 25 Ti    0.00001   -0.00668   -3.00391
 26 Ti    0.00011   -0.00026    3.23589
 27 O    -2.33897    0.00081   -1.01781
 28 O     2.33870    0.00085   -1.01784
 29 O    -0.00082    0.00866    0.68278
 30 O    -0.00033    0.00416   -1.94585
 31 Ti    0.00234    0.01299    2.37894
 32 Ti   -0.00421   -0.02424   -0.25313
 33 O    -0.70137    0.02510   -0.05204
 34 O     0.69790    0.02189   -0.05884
 35 O    -0.01115    0.03600   -1.23855
 36 O     0.00079   -0.01634    0.00487
 37 Ti    0.00197    0.00825   -0.01399
 38 Ti    0.00026   -0.00137    0.00505
 39 O     0.00757   -0.00319    0.00269
 40 O     0.00306   -0.00035    0.00246
 41 O    -0.00332   -0.01631    0.00764
 42 O    -0.00148   -0.00525   -0.01683
 43 Ti    0.00624    0.00347    0.03075
 44 Ti   -0.02939    0.03667   -0.15787
 45 O    -0.03592   -0.07045    0.07563
 46 O     0.03829   -0.07305    0.03932
 47 O    -0.01245    0.00985   -0.01950
 48 O     0.00006   -0.00051    1.98272
 49 Ti   -0.00014   -0.00078   -3.01041
 50 Ti    0.00012    0.00218    3.23704
 51 O    -2.33848   -0.00035   -1.01758
 52 O     2.33820   -0.00030   -1.01749
 53 O    -0.00136    0.01593    0.69783
 54 O    -0.00039   -0.00041   -1.94666
 55 Ti    0.00562   -0.00942    2.37859
 56 Ti   -0.00526   -0.05423   -0.29919
 57 O    -0.70944    0.02990   -0.04061
 58 O     0.70256    0.02714   -0.05528
 59 O    -0.00856    0.04716   -1.24771
 60 O     0.00585   -0.00910   -0.00171
 61 Ti   -0.00369   -0.01239   -0.01777
 62 Ti   -0.00481    0.00531    0.01569
 63 O    -0.00096   -0.01498    0.00651
 64 O     0.00426    0.00258   -0.00479
 65 O     0.01299   -0.00769    0.00998
 66 O     0.00143    0.00232   -0.03432
 67 Ti    0.00043    0.00954    0.04170
 68 Ti    0.01290   -0.05099    0.02171
 69 O    -0.00009    0.02734   -0.02455
 70 O    -0.00189    0.03180   -0.04829
 71 O     0.00335   -0.02800   -0.01887
 72 N    -0.01471   -0.00991    0.11986
 73 N     0.12202   -0.02408    0.11292
 74 O    -0.00114   -0.04937    0.00827

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.878546    3.670944   26.563950    ( 0.0000,  0.0000,  0.0000)
  73 N      3.937011    3.923846   26.374984    ( 0.0000,  0.0000,  0.0000)
  74 O      3.224042    4.568841   23.619623    ( 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  19:22:13  -3.39   +inf  -616.680964    3      1      
iter:   2  19:25:05  -3.95  -3.54  -616.672463    3      1      
iter:   3  19:27:57  -4.31  -3.31  -616.677871    3      1      
iter:   4  19:30:50  -4.56  -3.98  -616.676439    3      1      
iter:   5  19:33:42  -4.68  -4.27  -616.676019    3      1      
iter:   6  19:36:34  -4.72  -4.37  -616.676796    3      1      
iter:   7  19:39:26  -4.78  -4.37  -616.676081    3      1      
iter:   8  19:42:18  -5.12  -4.64  -616.676242    2      1      
iter:   9  19:45:10  -5.53  -4.71  -616.676133    2      1      
iter:  10  19:48:02  -5.72  -4.79  -616.676221    2      1      
iter:  11  19:50:55  -5.64  -4.78  -616.676299    2      1      
iter:  12  19:53:48  -5.89  -4.67  -616.676171    2      1      
iter:  13  19:56:40  -5.79  -4.93  -616.676287    2      1      
iter:  14  19:59:33  -6.28  -4.95  -616.676219    2      1      
iter:  15  20:02:26  -6.80  -5.08  -616.676184    2      1      
iter:  16  20:05:18  -6.68  -5.15  -616.676117    2      1      
iter:  17  20:08:11  -7.17  -5.10  -616.676177    2      1      
iter:  18  20:11:03  -7.38  -5.48  -616.676164    2      1      
iter:  19  20:13:55  -7.20  -5.54  -616.676194    2      1      
iter:  20  20:16:47  -8.03  -5.66  -616.676175    2      1      

Converged after 20 iterations.

Dipole moment: (-48.239185, -51.096974, -0.942752) |e|*Ang

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

Kinetic:       +668.807142
Potential:     -828.125296
External:        +0.000000
XC:            -488.710961
Entropy (-ST):   -0.515548
Local:          +31.610715
--------------------------
Free energy:   -616.933949
Extrapolated:  -616.676175

Fermi level: -7.62588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79885    0.18875
  0   295     -7.67048    0.13549
  0   296     -7.49629    0.04774
  0   297     -6.47391    0.00000

  1   294     -7.78007    0.36611
  1   295     -7.75258    0.34676
  1   296     -7.55335    0.14499
  1   297     -6.24611    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98150
  1 Ti   -0.00009    0.00523   -3.01708
  2 Ti    0.00009   -0.00123    3.23773
  3 O    -2.33961   -0.00033   -1.01822
  4 O     2.33935   -0.00033   -1.01818
  5 O    -0.00016   -0.00498    0.67315
  6 O    -0.00034    0.00373   -1.94718
  7 Ti    0.00353    0.00249    2.35715
  8 Ti   -0.00212    0.08508   -0.26766
  9 O    -0.65928    0.00312   -0.08214
 10 O     0.65329    0.00999   -0.09350
 11 O    -0.01016    0.02173   -1.24343
 12 O     0.00024    0.00216    0.00372
 13 Ti   -0.00088   -0.00415   -0.01229
 14 Ti   -0.00109   -0.02516    0.02436
 15 O    -0.00216   -0.02297   -0.00013
 16 O     0.00701   -0.01094   -0.01091
 17 O     0.01070    0.00298    0.01511
 18 O     0.01270   -0.01435   -0.01868
 19 Ti    0.00552   -0.00393    0.02247
 20 Ti   -0.00794    0.03363   -0.23683
 21 O    -0.04185    0.04254    0.06746
 22 O     0.04280    0.04370    0.04758
 23 O    -0.01030   -0.00706   -0.00845
 24 O     0.00002    0.00206    1.98077
 25 Ti    0.00001   -0.00668   -3.00346
 26 Ti    0.00011   -0.00026    3.23612
 27 O    -2.33898    0.00081   -1.01767
 28 O     2.33871    0.00085   -1.01770
 29 O    -0.00082    0.00866    0.68263
 30 O    -0.00033    0.00415   -1.94591
 31 Ti    0.00234    0.01300    2.37875
 32 Ti   -0.00420   -0.02425   -0.25280
 33 O    -0.70134    0.02509   -0.05212
 34 O     0.69786    0.02188   -0.05892
 35 O    -0.01115    0.03599   -1.23852
 36 O     0.00080   -0.01644    0.00408
 37 Ti    0.00199    0.00884   -0.01265
 38 Ti    0.00026   -0.00115    0.00532
 39 O     0.00730   -0.00330    0.00271
 40 O     0.00332   -0.00047    0.00248
 41 O    -0.00330   -0.01680    0.00535
 42 O    -0.00149   -0.00566   -0.01783
 43 Ti    0.00601    0.00576    0.03056
 44 Ti   -0.02696    0.01978   -0.23705
 45 O    -0.02937   -0.07848    0.06679
 46 O     0.03143   -0.08121    0.03064
 47 O    -0.01233    0.00990   -0.02043
 48 O     0.00006   -0.00051    1.98305
 49 Ti   -0.00014   -0.00078   -3.00995
 50 Ti    0.00012    0.00218    3.23727
 51 O    -2.33849   -0.00035   -1.01745
 52 O     2.33821   -0.00030   -1.01736
 53 O    -0.00136    0.01593    0.69770
 54 O    -0.00039   -0.00041   -1.94672
 55 Ti    0.00562   -0.00946    2.37839
 56 Ti   -0.00526   -0.05425   -0.29893
 57 O    -0.70940    0.02991   -0.04070
 58 O     0.70252    0.02715   -0.05537
 59 O    -0.00857    0.04717   -1.24768
 60 O     0.00585   -0.00908   -0.00229
 61 Ti   -0.00372   -0.01247   -0.01584
 62 Ti   -0.00480    0.00518    0.01704
 63 O    -0.00115   -0.01523    0.00645
 64 O     0.00445    0.00233   -0.00485
 65 O     0.01303   -0.00738    0.00777
 66 O     0.00138    0.00306   -0.03594
 67 Ti    0.00079    0.00842    0.04079
 68 Ti    0.01240   -0.05781    0.02247
 69 O     0.00345    0.03517   -0.02179
 70 O    -0.00501    0.03980   -0.04502
 71 O     0.00329   -0.02649   -0.01833
 72 N     0.02251    0.04805    0.02989
 73 N     0.03740   -0.02844    0.11487
 74 O     0.01485   -0.03130    0.08807

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.881092    3.666196   26.563118    ( 0.0000,  0.0000,  0.0000)
  73 N      3.938686    3.922459   26.371976    ( 0.0000,  0.0000,  0.0000)
  74 O      3.225066    4.559016   23.618287    ( 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  20:31:55  -3.44   +inf  -616.677890    3      1      
iter:   2  20:34:51  -4.08  -3.74  -616.671805    3      1      
iter:   3  20:37:45  -4.44  -3.51  -616.676216    3      1      
iter:   4  20:40:41  -4.67  -4.14  -616.675503    3      1      
iter:   5  20:43:36  -4.77  -4.35  -616.675384    3      1      
iter:   6  20:46:28  -4.83  -4.45  -616.675655    3      1      
iter:   7  20:49:22  -4.88  -4.56  -616.675479    3      1      
iter:   8  20:52:13  -5.29  -4.74  -616.675445    2      1      
iter:   9  20:55:05  -5.65  -4.80  -616.675381    2      1      
iter:  10  20:57:57  -5.76  -4.86  -616.675460    2      1      
iter:  11  21:00:49  -5.87  -4.90  -616.675374    2      1      
iter:  12  21:03:43  -6.22  -5.02  -616.675435    2      1      
iter:  13  21:06:36  -6.30  -5.19  -616.675431    2      1      
iter:  14  21:09:30  -6.29  -5.15  -616.675488    2      1      
iter:  15  21:12:23  -6.91  -5.15  -616.675420    2      1      
iter:  16  21:15:15  -7.10  -5.39  -616.675448    2      1      
iter:  17  21:18:12  -6.62  -5.47  -616.675405    2      1      
iter:  18  21:21:04  -7.42  -5.50  -616.675409    2      1      

Converged after 18 iterations.

Dipole moment: (-48.239326, -51.095620, -0.943348) |e|*Ang

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

Kinetic:       +668.888537
Potential:     -828.188179
External:        +0.000000
XC:            -488.728164
Entropy (-ST):   -0.515396
Local:          +31.610096
--------------------------
Free energy:   -616.933107
Extrapolated:  -616.675409

Fermi level: -7.62639

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79935    0.18875
  0   295     -7.67048    0.13522
  0   296     -7.49651    0.04764
  0   297     -6.47444    0.00000

  1   294     -7.78016    0.36583
  1   295     -7.75295    0.34666
  1   296     -7.55357    0.14471
  1   297     -6.24664    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98141
  1 Ti   -0.00009    0.00523   -3.01707
  2 Ti    0.00009   -0.00123    3.23780
  3 O    -2.33960   -0.00032   -1.01817
  4 O     2.33934   -0.00033   -1.01814
  5 O    -0.00016   -0.00498    0.67312
  6 O    -0.00034    0.00373   -1.94719
  7 Ti    0.00352    0.00251    2.35724
  8 Ti   -0.00212    0.08510   -0.26745
  9 O    -0.65923    0.00312   -0.08212
 10 O     0.65324    0.00999   -0.09348
 11 O    -0.01016    0.02173   -1.24343
 12 O     0.00024    0.00218    0.00343
 13 Ti   -0.00085   -0.00454   -0.01171
 14 Ti   -0.00110   -0.02541    0.02384
 15 O    -0.00223   -0.02261   -0.00014
 16 O     0.00707   -0.01057   -0.01094
 17 O     0.01069    0.00290    0.01395
 18 O     0.01272   -0.01439   -0.01879
 19 Ti    0.00549   -0.00484    0.02179
 20 Ti   -0.00771    0.03716   -0.23346
 21 O    -0.04100    0.04280    0.06783
 22 O     0.04192    0.04390    0.04794
 23 O    -0.01026   -0.00721   -0.00780
 24 O     0.00002    0.00206    1.98069
 25 Ti    0.00001   -0.00668   -3.00344
 26 Ti    0.00011   -0.00026    3.23620
 27 O    -2.33897    0.00080   -1.01762
 28 O     2.33870    0.00085   -1.01765
 29 O    -0.00082    0.00865    0.68257
 30 O    -0.00033    0.00416   -1.94592
 31 Ti    0.00234    0.01300    2.37883
 32 Ti   -0.00420   -0.02425   -0.25251
 33 O    -0.70130    0.02509   -0.05211
 34 O     0.69782    0.02188   -0.05891
 35 O    -0.01115    0.03597   -1.23853
 36 O     0.00080   -0.01655    0.00359
 37 Ti    0.00201    0.00935   -0.01209
 38 Ti    0.00027   -0.00078    0.00546
 39 O     0.00710   -0.00346    0.00272
 40 O     0.00352   -0.00064    0.00248
 41 O    -0.00326   -0.01734    0.00369
 42 O    -0.00152   -0.00612   -0.01847
 43 Ti    0.00574    0.00724    0.03127
 44 Ti   -0.02475    0.00104   -0.27864
 45 O    -0.02492   -0.08343    0.05957
 46 O     0.02674   -0.08630    0.02410
 47 O    -0.01201    0.00952   -0.02058
 48 O     0.00006   -0.00051    1.98297
 49 Ti   -0.00014   -0.00078   -3.00993
 50 Ti    0.00012    0.00218    3.23734
 51 O    -2.33848   -0.00035   -1.01740
 52 O     2.33820   -0.00030   -1.01731
 53 O    -0.00136    0.01593    0.69766
 54 O    -0.00039   -0.00040   -1.94673
 55 Ti    0.00562   -0.00949    2.37849
 56 Ti   -0.00526   -0.05427   -0.29866
 57 O    -0.70934    0.02991   -0.04068
 58 O     0.70246    0.02716   -0.05534
 59 O    -0.00856    0.04717   -1.24768
 60 O     0.00585   -0.00904   -0.00265
 61 Ti   -0.00376   -0.01236   -0.01480
 62 Ti   -0.00480    0.00503    0.01833
 63 O    -0.00128   -0.01544    0.00636
 64 O     0.00458    0.00212   -0.00493
 65 O     0.01308   -0.00708    0.00629
 66 O     0.00130    0.00362   -0.03715
 67 Ti    0.00101    0.00794    0.03946
 68 Ti    0.01201   -0.06063    0.02173
 69 O     0.00497    0.03953   -0.01807
 70 O    -0.00604    0.04424   -0.04034
 71 O     0.00316   -0.02522   -0.01792
 72 N     0.04989    0.08963   -0.01971
 73 N    -0.00413   -0.03558    0.11659
 74 O     0.00699    0.03317    0.12970

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.883417    3.662231   26.560946    ( 0.0000,  0.0000,  0.0000)
  73 N      3.940190    3.920828   26.368459    ( 0.0000,  0.0000,  0.0000)
  74 O      3.226127    4.550237   23.617723    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:52:06  -3.52   +inf  -616.676179    3      1      
iter:   2  21:54:58  -4.19  -3.86  -616.671531    3      1      
iter:   3  21:57:51  -4.56  -3.65  -616.674906    3      1      
iter:   4  22:00:43  -4.81  -4.27  -616.674537    2      1      
iter:   5  22:03:36  -4.90  -4.42  -616.674534    3      1      
iter:   6  22:06:29  -4.93  -4.53  -616.674632    3      1      
iter:   7  22:09:22  -4.98  -4.70  -616.674552    3      1      
iter:   8  22:12:14  -5.43  -4.88  -616.674533    2      1      
iter:   9  22:15:06  -5.73  -4.92  -616.674461    2      1      
iter:  10  22:17:58  -5.92  -4.89  -616.674501    2      1      
iter:  11  22:20:50  -5.95  -4.89  -616.674509    2      1      
iter:  12  22:23:43  -6.25  -4.96  -616.674501    2      1      
iter:  13  22:26:36  -6.47  -4.96  -616.674524    2      1      
iter:  14  22:29:28  -6.50  -5.04  -616.674458    2      1      
iter:  15  22:32:21  -6.40  -4.97  -616.674403    2      1      
iter:  16  22:35:14  -6.57  -4.93  -616.674586    2      1      
iter:  17  22:38:07  -6.64  -5.05  -616.674523    2      1      
iter:  18  22:40:59  -6.92  -5.19  -616.674557    2      1      
iter:  19  22:43:52  -7.03  -5.28  -616.674536    2      1      
iter:  20  22:46:44  -7.31  -5.43  -616.674528    2      1      
iter:  21  22:49:38  -7.78  -5.62  -616.674520    2      1      

Converged after 21 iterations.

Dipole moment: (-48.239406, -51.094482, -0.943837) |e|*Ang

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

Kinetic:       +668.953724
Potential:     -828.237560
External:        +0.000000
XC:            -488.742604
Entropy (-ST):   -0.515312
Local:          +31.609576
--------------------------
Free energy:   -616.932176
Extrapolated:  -616.674520

Fermi level: -7.62690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79987    0.18875
  0   295     -7.67069    0.13506
  0   296     -7.49687    0.04758
  0   297     -6.47492    0.00000

  1   294     -7.78039    0.36565
  1   295     -7.75339    0.34661
  1   296     -7.55393    0.14455
  1   297     -6.24712    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98130
  1 Ti   -0.00009    0.00521   -3.01713
  2 Ti    0.00009   -0.00124    3.23758
  3 O    -2.33964   -0.00033   -1.01827
  4 O     2.33939   -0.00034   -1.01823
  5 O    -0.00016   -0.00498    0.67310
  6 O    -0.00034    0.00371   -1.94716
  7 Ti    0.00352    0.00258    2.35716
  8 Ti   -0.00212    0.08514   -0.26736
  9 O    -0.65921    0.00313   -0.08219
 10 O     0.65322    0.01001   -0.09355
 11 O    -0.01015    0.02175   -1.24340
 12 O     0.00024    0.00229    0.00336
 13 Ti   -0.00083   -0.00449   -0.01131
 14 Ti   -0.00111   -0.02529    0.02357
 15 O    -0.00223   -0.02218   -0.00013
 16 O     0.00707   -0.01013   -0.01094
 17 O     0.01068    0.00303    0.01370
 18 O     0.01275   -0.01407   -0.01861
 19 Ti    0.00552   -0.00562    0.02173
 20 Ti   -0.00751    0.03833   -0.23300
 21 O    -0.04062    0.04264    0.06810
 22 O     0.04148    0.04368    0.04823
 23 O    -0.01017   -0.00772   -0.00782
 24 O     0.00002    0.00206    1.98057
 25 Ti    0.00001   -0.00667   -3.00349
 26 Ti    0.00011   -0.00026    3.23596
 27 O    -2.33902    0.00081   -1.01773
 28 O     2.33875    0.00085   -1.01775
 29 O    -0.00082    0.00866    0.68253
 30 O    -0.00033    0.00417   -1.94590
 31 Ti    0.00234    0.01294    2.37880
 32 Ti   -0.00420   -0.02434   -0.25243
 33 O    -0.70130    0.02507   -0.05214
 34 O     0.69783    0.02186   -0.05893
 35 O    -0.01116    0.03591   -1.23855
 36 O     0.00080   -0.01673    0.00333
 37 Ti    0.00201    0.00949   -0.01166
 38 Ti    0.00029   -0.00097    0.00575
 39 O     0.00703   -0.00364    0.00290
 40 O     0.00359   -0.00083    0.00265
 41 O    -0.00327   -0.01784    0.00330
 42 O    -0.00147   -0.00680   -0.01870
 43 Ti    0.00566    0.00795    0.03035
 44 Ti   -0.02382   -0.00668   -0.30112
 45 O    -0.02114   -0.08592    0.05163
 46 O     0.02270   -0.08872    0.01703
 47 O    -0.01139    0.01064   -0.02064
 48 O     0.00006   -0.00051    1.98284
 49 Ti   -0.00014   -0.00077   -3.01000
 50 Ti    0.00012    0.00218    3.23710
 51 O    -2.33852   -0.00034   -1.01751
 52 O     2.33824   -0.00030   -1.01742
 53 O    -0.00136    0.01594    0.69764
 54 O    -0.00039   -0.00040   -1.94671
 55 Ti    0.00562   -0.00950    2.37833
 56 Ti   -0.00525   -0.05422   -0.29866
 57 O    -0.70932    0.02992   -0.04081
 58 O     0.70243    0.02716   -0.05547
 59 O    -0.00857    0.04722   -1.24777
 60 O     0.00585   -0.00897   -0.00294
 61 Ti   -0.00381   -0.01241   -0.01392
 62 Ti   -0.00479    0.00508    0.01924
 63 O    -0.00126   -0.01567    0.00632
 64 O     0.00459    0.00191   -0.00498
 65 O     0.01309   -0.00693    0.00545
 66 O     0.00126    0.00411   -0.03794
 67 Ti    0.00152    0.00793    0.03989
 68 Ti    0.01158   -0.06305    0.02226
 69 O     0.00390    0.04142   -0.01314
 70 O    -0.00465    0.04595   -0.03410
 71 O     0.00320   -0.02513   -0.01702
 72 N     0.05506    0.08977   -0.02186
 73 N    -0.00863   -0.03146    0.12022
 74 O    -0.00643    0.01782    0.15126

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.885648    3.658243   26.559123    ( 0.0000,  0.0000,  0.0000)
  73 N      3.941496    3.919449   26.365381    ( 0.0000,  0.0000,  0.0000)
  74 O      3.227907    4.540859   23.618544    ( 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  23:28:40  -3.49   +inf  -616.673467    3      1      
iter:   2  23:31:33  -4.19  -4.09  -616.675874    2      1      
iter:   3  23:34:26  -4.54  -3.96  -616.673855    3      1      
iter:   4  23:37:21  -4.76  -4.30  -616.674132    2      1      
iter:   5  23:40:16  -4.82  -4.42  -616.674037    2      1      
iter:   6  23:43:11  -4.89  -4.52  -616.674225    2      1      
iter:   7  23:46:04  -5.06  -4.74  -616.674128    2      1      
iter:   8  23:48:57  -5.43  -4.86  -616.674168    2      1      
iter:   9  23:51:50  -5.76  -4.97  -616.674174    2      1      
iter:  10  23:54:42  -5.89  -5.05  -616.674171    2      1      
iter:  11  23:57:34  -6.14  -5.15  -616.674122    2      1      
iter:  12  00:00:28  -6.47  -5.20  -616.674198    2      1      
iter:  13  00:03:20  -6.79  -5.26  -616.674141    2      1      
iter:  14  00:06:13  -7.02  -5.34  -616.674157    2      1      
iter:  15  00:09:06  -7.06  -5.42  -616.674150    2      1      
iter:  16  00:11:59  -7.35  -5.69  -616.674161    2      1      
iter:  17  00:14:51  -7.85  -5.92  -616.674159    2      1      

Converged after 17 iterations.

Dipole moment: (-48.239859, -51.093235, -0.944412) |e|*Ang

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

Kinetic:       +668.913699
Potential:     -828.204410
External:        +0.000000
XC:            -488.735261
Entropy (-ST):   -0.515410
Local:          +31.609518
--------------------------
Free energy:   -616.931863
Extrapolated:  -616.674159

Fermi level: -7.62739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80035    0.18875
  0   295     -7.67129    0.13512
  0   296     -7.49743    0.04761
  0   297     -6.47543    0.00000

  1   294     -7.78085    0.36564
  1   295     -7.75401    0.34671
  1   296     -7.55449    0.14464
  1   297     -6.24763    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98136
  1 Ti   -0.00009    0.00522   -3.01711
  2 Ti    0.00009   -0.00123    3.23767
  3 O    -2.33964   -0.00032   -1.01823
  4 O     2.33938   -0.00033   -1.01819
  5 O    -0.00016   -0.00498    0.67314
  6 O    -0.00034    0.00372   -1.94716
  7 Ti    0.00352    0.00262    2.35722
  8 Ti   -0.00212    0.08512   -0.26742
  9 O    -0.65922    0.00313   -0.08218
 10 O     0.65323    0.01001   -0.09353
 11 O    -0.01015    0.02176   -1.24340
 12 O     0.00023    0.00230    0.00343
 13 Ti   -0.00080   -0.00520   -0.01141
 14 Ti   -0.00114   -0.02569    0.02247
 15 O    -0.00221   -0.02191   -0.00012
 16 O     0.00704   -0.00984   -0.01095
 17 O     0.01067    0.00310    0.01399
 18 O     0.01275   -0.01392   -0.01808
 19 Ti    0.00542   -0.00735    0.02205
 20 Ti   -0.00722    0.03741   -0.23039
 21 O    -0.04091    0.04297    0.06812
 22 O     0.04170    0.04401    0.04825
 23 O    -0.01022   -0.00670   -0.00763
 24 O     0.00002    0.00206    1.98063
 25 Ti    0.00001   -0.00668   -3.00347
 26 Ti    0.00011   -0.00027    3.23605
 27 O    -2.33901    0.00080   -1.01768
 28 O     2.33873    0.00085   -1.01771
 29 O    -0.00082    0.00865    0.68257
 30 O    -0.00033    0.00416   -1.94590
 31 Ti    0.00234    0.01294    2.37883
 32 Ti   -0.00420   -0.02429   -0.25243
 33 O    -0.70130    0.02507   -0.05214
 34 O     0.69783    0.02187   -0.05894
 35 O    -0.01116    0.03593   -1.23854
 36 O     0.00080   -0.01678    0.00349
 37 Ti    0.00203    0.00995   -0.01233
 38 Ti    0.00028   -0.00018    0.00574
 39 O     0.00705   -0.00378    0.00279
 40 O     0.00357   -0.00099    0.00254
 41 O    -0.00318   -0.01827    0.00353
 42 O    -0.00156   -0.00697   -0.01864
 43 Ti    0.00516    0.00861    0.03238
 44 Ti   -0.02140   -0.02701   -0.28013
 45 O    -0.02130   -0.08452    0.04692
 46 O     0.02279   -0.08744    0.01381
 47 O    -0.01095    0.00955   -0.02050
 48 O     0.00006   -0.00051    1.98291
 49 Ti   -0.00014   -0.00078   -3.00997
 50 Ti    0.00012    0.00218    3.23718
 51 O    -2.33852   -0.00035   -1.01746
 52 O     2.33824   -0.00030   -1.01737
 53 O    -0.00136    0.01594    0.69765
 54 O    -0.00039   -0.00040   -1.94670
 55 Ti    0.00562   -0.00954    2.37846
 56 Ti   -0.00525   -0.05426   -0.29857
 57 O    -0.70932    0.02992   -0.04075
 58 O     0.70244    0.02716   -0.05541
 59 O    -0.00856    0.04719   -1.24775
 60 O     0.00585   -0.00901   -0.00284
 61 Ti   -0.00385   -0.01187   -0.01388
 62 Ti   -0.00481    0.00467    0.02037
 63 O    -0.00121   -0.01584    0.00628
 64 O     0.00455    0.00175   -0.00500
 65 O     0.01314   -0.00682    0.00573
 66 O     0.00119    0.00416   -0.03818
 67 Ti    0.00152    0.00929    0.03852
 68 Ti    0.01126   -0.06164    0.01947
 69 O     0.00221    0.03966   -0.00844
 70 O    -0.00233    0.04422   -0.02766
 71 O     0.00300   -0.02449   -0.01746
 72 N     0.07184    0.05432   -0.01262
 73 N     0.00091   -0.04053    0.11874
 74 O    -0.00245    0.00896    0.14514

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N N              
                                  
            O                     
                  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      2.887731    3.654551   26.556403    ( 0.0000,  0.0000,  0.0000)
  73 N      3.942990    3.917525   26.362171    ( 0.0000,  0.0000,  0.0000)
  74 O      3.230044    4.531911   23.620727    ( 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  01:02:05  -3.49   +inf  -616.672503    3      1      
iter:   2  01:04:59  -4.14  -3.63  -616.682793    3      1      
iter:   3  01:07:55  -4.55  -3.45  -616.673080    3      1      
iter:   4  01:10:50  -4.81  -4.18  -616.673549    2      1      
iter:   5  01:13:43  -4.91  -4.35  -616.673552    2      1      
iter:   6  01:16:36  -4.98  -4.47  -616.673817    3      1      
iter:   7  01:19:28  -5.09  -4.59  -616.673495    3      1      
iter:   8  01:22:22  -5.36  -4.71  -616.673505    2      1      
iter:   9  01:25:15  -5.87  -4.80  -616.673573    2      1      
iter:  10  01:28:08  -6.00  -4.95  -616.673646    2      1      
iter:  11  01:31:00  -6.14  -5.07  -616.673544    2      1      
iter:  12  01:33:53  -6.34  -5.15  -616.673607    2      1      
iter:  13  01:36:46  -6.90  -5.20  -616.673578    2      1      
iter:  14  01:39:38  -7.14  -5.36  -616.673585    2      1      
iter:  15  01:42:30  -7.25  -5.48  -616.673549    2      1      
iter:  16  01:45:23  -7.09  -5.49  -616.673614    2      1      
iter:  17  01:48:16  -7.78  -5.54  -616.673586    2      1      

Converged after 17 iterations.

Dipole moment: (-48.240354, -51.091872, -0.944917) |e|*Ang

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

Kinetic:       +668.761502
Potential:     -828.081518
External:        +0.000000
XC:            -488.705578
Entropy (-ST):   -0.515653
Local:          +31.609834
--------------------------
Free energy:   -616.931413
Extrapolated:  -616.673586

Fermi level: -7.62785

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80083    0.18875
  0   295     -7.67226    0.13539
  0   296     -7.49819    0.04772
  0   297     -6.47590    0.00000

  1   294     -7.78152    0.36578
  1   295     -7.75478    0.34695
  1   296     -7.55526    0.14494
  1   297     -6.24810    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98143
  1 Ti   -0.00009    0.00521   -3.01711
  2 Ti    0.00009   -0.00124    3.23765
  3 O    -2.33966   -0.00033   -1.01820
  4 O     2.33941   -0.00033   -1.01817
  5 O    -0.00016   -0.00498    0.67324
  6 O    -0.00034    0.00372   -1.94716
  7 Ti    0.00352    0.00256    2.35722
  8 Ti   -0.00212    0.08509   -0.26759
  9 O    -0.65925    0.00312   -0.08218
 10 O     0.65326    0.00999   -0.09353
 11 O    -0.01015    0.02176   -1.24345
 12 O     0.00023    0.00231    0.00376
 13 Ti   -0.00076   -0.00549   -0.01195
 14 Ti   -0.00116   -0.02576    0.02155
 15 O    -0.00208   -0.02161   -0.00010
 16 O     0.00692   -0.00953   -0.01096
 17 O     0.01065    0.00337    0.01550
 18 O     0.01276   -0.01338   -0.01702
 19 Ti    0.00536   -0.00851    0.02259
 20 Ti   -0.00700    0.03348   -0.23055
 21 O    -0.04193    0.04305    0.06775
 22 O     0.04262    0.04408    0.04790
 23 O    -0.01020   -0.00566   -0.00833
 24 O     0.00002    0.00205    1.98070
 25 Ti    0.00001   -0.00667   -3.00350
 26 Ti    0.00011   -0.00026    3.23603
 27 O    -2.33903    0.00080   -1.01766
 28 O     2.33876    0.00085   -1.01769
 29 O    -0.00082    0.00866    0.68269
 30 O    -0.00033    0.00416   -1.94589
 31 Ti    0.00234    0.01295    2.37884
 32 Ti   -0.00420   -0.02426   -0.25261
 33 O    -0.70134    0.02509   -0.05215
 34 O     0.69787    0.02188   -0.05895
 35 O    -0.01116    0.03594   -1.23856
 36 O     0.00080   -0.01684    0.00395
 37 Ti    0.00201    0.00998   -0.01348
 38 Ti    0.00029    0.00009    0.00574
 39 O     0.00719   -0.00397    0.00284
 40 O     0.00344   -0.00120    0.00258
 41 O    -0.00314   -0.01870    0.00518
 42 O    -0.00157   -0.00744   -0.01807
 43 Ti    0.00487    0.00831    0.03308
 44 Ti   -0.02026   -0.03927   -0.22253
 45 O    -0.02329   -0.07925    0.04218
 46 O     0.02473   -0.08207    0.01104
 47 O    -0.01011    0.00953   -0.02037
 48 O     0.00006   -0.00051    1.98298
 49 Ti   -0.00014   -0.00077   -3.00997
 50 Ti    0.00012    0.00218    3.23718
 51 O    -2.33855   -0.00035   -1.01744
 52 O     2.33827   -0.00030   -1.01735
 53 O    -0.00136    0.01593    0.69776
 54 O    -0.00039   -0.00040   -1.94669
 55 Ti    0.00562   -0.00949    2.37851
 56 Ti   -0.00525   -0.05427   -0.29869
 57 O    -0.70935    0.02992   -0.04073
 58 O     0.70246    0.02716   -0.05539
 59 O    -0.00856    0.04719   -1.24776
 60 O     0.00585   -0.00902   -0.00260
 61 Ti   -0.00391   -0.01141   -0.01455
 62 Ti   -0.00482    0.00447    0.02095
 63 O    -0.00096   -0.01599    0.00621
 64 O     0.00432    0.00162   -0.00506
 65 O     0.01317   -0.00686    0.00695
 66 O     0.00113    0.00409   -0.03802
 67 Ti    0.00175    0.01098    0.03820
 68 Ti    0.01095   -0.05804    0.01651
 69 O    -0.00318    0.03377   -0.00227
 70 O     0.00356    0.03808   -0.01919
 71 O     0.00291   -0.02487   -0.01821
 72 N     0.07849    0.02833    0.01749
 73 N     0.00820   -0.04468    0.12182
 74 O     0.00371    0.08132    0.07385

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N N              
                                  
            O                     
                  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      2.889886    3.650420   26.554509    ( 0.0000,  0.0000,  0.0000)
  73 N      3.944399    3.915410   26.359536    ( 0.0000,  0.0000,  0.0000)
  74 O      3.233246    4.524005   23.623139    ( 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  03:21:08  -3.53   +inf  -616.671350    3      1      
iter:   2  03:24:01  -4.14  -3.58  -616.683692    3      1      
iter:   3  03:26:55  -4.55  -3.39  -616.671966    3      1      
iter:   4  03:29:48  -4.83  -4.18  -616.672372    2      1      
iter:   5  03:32:41  -4.95  -4.35  -616.672489    2      1      
iter:   6  03:35:34  -5.00  -4.48  -616.672550    2      1      
iter:   7  03:38:27  -5.09  -4.65  -616.672264    2      1      
iter:   8  03:41:19  -5.51  -4.70  -616.672441    2      1      
iter:   9  03:44:12  -5.89  -4.81  -616.672499    2      1      
iter:  10  03:47:05  -6.00  -4.92  -616.672548    2      1      
iter:  11  03:49:57  -6.12  -4.97  -616.672408    1      1      
iter:  12  03:52:49  -6.40  -5.09  -616.672458    2      1      
iter:  13  03:55:44  -6.95  -5.19  -616.672415    2      1      
iter:  14  03:58:41  -7.08  -5.22  -616.672486    2      1      
iter:  15  04:01:33  -7.20  -5.34  -616.672451    2      1      
iter:  16  04:04:25  -7.59  -5.46  -616.672456    2      1      

Converged after 16 iterations.

Dipole moment: (-48.241009, -51.090842, -0.945401) |e|*Ang

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

Kinetic:       +668.588988
Potential:     -827.941858
External:        +0.000000
XC:            -488.671887
Entropy (-ST):   -0.515952
Local:          +31.610277
--------------------------
Free energy:   -616.930432
Extrapolated:  -616.672456

Fermi level: -7.62836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80131    0.18874
  0   295     -7.67342    0.13573
  0   296     -7.49905    0.04785
  0   297     -6.47642    0.00000

  1   294     -7.78235    0.36598
  1   295     -7.75564    0.34721
  1   296     -7.55615    0.14530
  1   297     -6.24862    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98121
  1 Ti   -0.00009    0.00521   -3.01738
  2 Ti    0.00009   -0.00124    3.23746
  3 O    -2.33966   -0.00033   -1.01828
  4 O     2.33940   -0.00033   -1.01825
  5 O    -0.00016   -0.00498    0.67334
  6 O    -0.00034    0.00371   -1.94710
  7 Ti    0.00352    0.00261    2.35737
  8 Ti   -0.00211    0.08509   -0.26771
  9 O    -0.65928    0.00311   -0.08211
 10 O     0.65330    0.00999   -0.09346
 11 O    -0.01015    0.02177   -1.24338
 12 O     0.00022    0.00235    0.00418
 13 Ti   -0.00071   -0.00578   -0.01247
 14 Ti   -0.00118   -0.02594    0.02064
 15 O    -0.00194   -0.02133    0.00000
 16 O     0.00678   -0.00924   -0.01090
 17 O     0.01065    0.00368    0.01726
 18 O     0.01277   -0.01285   -0.01581
 19 Ti    0.00525   -0.00966    0.02292
 20 Ti   -0.00679    0.02898   -0.23136
 21 O    -0.04313    0.04312    0.06728
 22 O     0.04368    0.04415    0.04747
 23 O    -0.01019   -0.00460   -0.00946
 24 O     0.00002    0.00205    1.98047
 25 Ti    0.00001   -0.00667   -3.00378
 26 Ti    0.00011   -0.00026    3.23585
 27 O    -2.33903    0.00080   -1.01774
 28 O     2.33876    0.00085   -1.01777
 29 O    -0.00082    0.00866    0.68281
 30 O    -0.00033    0.00418   -1.94583
 31 Ti    0.00234    0.01294    2.37899
 32 Ti   -0.00420   -0.02429   -0.25279
 33 O    -0.70139    0.02509   -0.05206
 34 O     0.69792    0.02188   -0.05886
 35 O    -0.01116    0.03593   -1.23852
 36 O     0.00080   -0.01694    0.00452
 37 Ti    0.00197    0.00983   -0.01478
 38 Ti    0.00032    0.00024    0.00558
 39 O     0.00741   -0.00414    0.00289
 40 O     0.00325   -0.00140    0.00263
 41 O    -0.00309   -0.01907    0.00709
 42 O    -0.00158   -0.00792   -0.01736
 43 Ti    0.00462    0.00770    0.03329
 44 Ti   -0.01796   -0.05026   -0.15358
 45 O    -0.02581   -0.07343    0.03761
 46 O     0.02751   -0.07591    0.00954
 47 O    -0.00877    0.00950   -0.02062
 48 O     0.00006   -0.00050    1.98275
 49 Ti   -0.00014   -0.00076   -3.01025
 50 Ti    0.00012    0.00218    3.23699
 51 O    -2.33855   -0.00034   -1.01752
 52 O     2.33827   -0.00030   -1.01743
 53 O    -0.00136    0.01594    0.69785
 54 O    -0.00039   -0.00040   -1.94664
 55 Ti    0.00562   -0.00953    2.37862
 56 Ti   -0.00524   -0.05424   -0.29881
 57 O    -0.70938    0.02992   -0.04067
 58 O     0.70249    0.02716   -0.05533
 59 O    -0.00856    0.04719   -1.24773
 60 O     0.00585   -0.00899   -0.00224
 61 Ti   -0.00400   -0.01079   -0.01530
 62 Ti   -0.00483    0.00448    0.02156
 63 O    -0.00069   -0.01613    0.00620
 64 O     0.00409    0.00150   -0.00507
 65 O     0.01319   -0.00691    0.00840
 66 O     0.00109    0.00398   -0.03759
 67 Ti    0.00198    0.01294    0.03807
 68 Ti    0.01066   -0.05416    0.01383
 69 O    -0.00920    0.02702    0.00340
 70 O     0.01026    0.03091   -0.01005
 71 O     0.00285   -0.02543   -0.01897
 72 N     0.05588    0.04990    0.04781
 73 N     0.02563   -0.03711    0.14070
 74 O    -0.00556    0.12318   -0.01271

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N N              
                                  
            O                     
                  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      2.891429    3.647210   26.553154    ( 0.0000,  0.0000,  0.0000)
  73 N      3.945575    3.913262   26.357608    ( 0.0000,  0.0000,  0.0000)
  74 O      3.236867    4.518178   23.625113    ( 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  04:40:53  -3.72   +inf  -616.670830    3      1      
iter:   2  04:43:48  -4.36  -3.71  -616.678656    2      1      
iter:   3  04:46:43  -4.77  -3.53  -616.670921    3      1      
iter:   4  04:49:35  -5.05  -4.22  -616.671517    2      1      
iter:   5  04:52:27  -5.15  -4.43  -616.671429    2      1      
iter:   6  04:55:20  -5.30  -4.57  -616.671783    2      1      
iter:   7  04:58:13  -5.36  -4.59  -616.671446    3      1      
iter:   8  05:01:05  -5.62  -4.77  -616.671397    2      1      
iter:   9  05:03:58  -6.00  -4.89  -616.671500    2      1      
iter:  10  05:06:49  -6.30  -5.07  -616.671502    2      1      
iter:  11  05:09:42  -6.57  -5.17  -616.671503    2      1      
iter:  12  05:12:34  -6.84  -5.26  -616.671500    2      1      
iter:  13  05:15:26  -7.09  -5.32  -616.671485    2      1      
iter:  14  05:18:19  -7.39  -5.52  -616.671493    2      1      
iter:  15  05:21:11  -7.65  -5.61  -616.671451    2      1      

Converged after 15 iterations.

Dipole moment: (-48.241843, -51.089792, -0.945654) |e|*Ang

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

Kinetic:       +668.444267
Potential:     -827.825988
External:        +0.000000
XC:            -488.642250
Entropy (-ST):   -0.516217
Local:          +31.610628
--------------------------
Free energy:   -616.929559
Extrapolated:  -616.671451

Fermi level: -7.62867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80155    0.18873
  0   295     -7.67425    0.13601
  0   296     -7.49967    0.04797
  0   297     -6.47666    0.00000

  1   294     -7.78290    0.36614
  1   295     -7.75626    0.34744
  1   296     -7.55678    0.14562
  1   297     -6.24886    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98107
  1 Ti   -0.00009    0.00520   -3.01744
  2 Ti    0.00009   -0.00124    3.23744
  3 O    -2.33961   -0.00033   -1.01831
  4 O     2.33935   -0.00033   -1.01828
  5 O    -0.00016   -0.00497    0.67330
  6 O    -0.00034    0.00371   -1.94712
  7 Ti    0.00351    0.00263    2.35717
  8 Ti   -0.00211    0.08509   -0.26803
  9 O    -0.65932    0.00311   -0.08216
 10 O     0.65334    0.00998   -0.09351
 11 O    -0.01014    0.02178   -1.24345
 12 O     0.00022    0.00237    0.00441
 13 Ti   -0.00065   -0.00597   -0.01314
 14 Ti   -0.00122   -0.02599    0.01976
 15 O    -0.00186   -0.02111   -0.00002
 16 O     0.00669   -0.00901   -0.01096
 17 O     0.01065    0.00396    0.01862
 18 O     0.01275   -0.01240   -0.01487
 19 Ti    0.00511   -0.01035    0.02332
 20 Ti   -0.00664    0.02583   -0.23172
 21 O    -0.04409    0.04317    0.06686
 22 O     0.04447    0.04419    0.04708
 23 O    -0.01023   -0.00368   -0.01016
 24 O     0.00002    0.00205    1.98033
 25 Ti    0.00001   -0.00667   -3.00384
 26 Ti    0.00011   -0.00025    3.23583
 27 O    -2.33897    0.00080   -1.01777
 28 O     2.33870    0.00085   -1.01780
 29 O    -0.00082    0.00866    0.68279
 30 O    -0.00033    0.00418   -1.94586
 31 Ti    0.00234    0.01294    2.37881
 32 Ti   -0.00420   -0.02430   -0.25316
 33 O    -0.70144    0.02511   -0.05211
 34 O     0.69796    0.02190   -0.05891
 35 O    -0.01116    0.03593   -1.23858
 36 O     0.00080   -0.01701    0.00487
 37 Ti    0.00193    0.00981   -0.01583
 38 Ti    0.00034    0.00039    0.00532
 39 O     0.00758   -0.00424    0.00288
 40 O     0.00311   -0.00152    0.00262
 41 O    -0.00300   -0.01940    0.00867
 42 O    -0.00161   -0.00826   -0.01670
 43 Ti    0.00426    0.00725    0.03378
 44 Ti   -0.01449   -0.05947   -0.10512
 45 O    -0.02807   -0.06849    0.03405
 46 O     0.03008   -0.07071    0.00938
 47 O    -0.00746    0.00941   -0.02068
 48 O     0.00006   -0.00050    1.98262
 49 Ti   -0.00014   -0.00076   -3.01031
 50 Ti    0.00012    0.00217    3.23697
 51 O    -2.33849   -0.00034   -1.01755
 52 O     2.33821   -0.00030   -1.01746
 53 O    -0.00136    0.01593    0.69781
 54 O    -0.00039   -0.00041   -1.94666
 55 Ti    0.00562   -0.00955    2.37843
 56 Ti   -0.00524   -0.05424   -0.29912
 57 O    -0.70941    0.02991   -0.04072
 58 O     0.70252    0.02715   -0.05538
 59 O    -0.00856    0.04719   -1.24785
 60 O     0.00585   -0.00896   -0.00210
 61 Ti   -0.00406   -0.01045   -0.01605
 62 Ti   -0.00486    0.00440    0.02169
 63 O    -0.00049   -0.01626    0.00616
 64 O     0.00393    0.00140   -0.00510
 65 O     0.01322   -0.00698    0.00957
 66 O     0.00103    0.00390   -0.03730
 67 Ti    0.00190    0.01427    0.03776
 68 Ti    0.01051   -0.05096    0.01132
 69 O    -0.01360    0.02177    0.00674
 70 O     0.01519    0.02543   -0.00321
 71 O     0.00273   -0.02586   -0.01973
 72 N     0.04423    0.05430    0.04972
 73 N     0.02593   -0.05068    0.14603
 74 O    -0.01291    0.08137   -0.06516

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N N              
                                  
            O                     
                  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      2.892486    3.644685   26.552215    ( 0.0000,  0.0000,  0.0000)
  73 N      3.946540    3.910982   26.356571    ( 0.0000,  0.0000,  0.0000)
  74 O      3.240789    4.513473   23.627150    ( 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  06:24:28  -3.84   +inf  -616.670732    3      1      
iter:   2  06:27:23  -4.50  -3.82  -616.675344    3      1      
iter:   3  06:30:18  -4.90  -3.67  -616.669862    3      1      
iter:   4  06:33:12  -5.17  -4.19  -616.670718    2      1      
iter:   5  06:36:05  -5.31  -4.49  -616.670637    2      1      
iter:   6  06:38:57  -5.48  -4.62  -616.670918    2      1      
iter:   7  06:41:49  -5.55  -4.64  -616.670584    2      1      
iter:   8  06:44:41  -5.83  -4.81  -616.670581    2      1      
iter:   9  06:47:34  -6.13  -4.96  -616.670692    2      1      
iter:  10  06:50:26  -6.48  -5.14  -616.670674    2      1      
iter:  11  06:53:18  -6.80  -5.27  -616.670683    2      1      
iter:  12  06:56:10  -7.03  -5.36  -616.670681    2      1      
iter:  13  06:59:02  -7.28  -5.40  -616.670687    2      1      
iter:  14  07:01:55  -7.50  -5.59  -616.670639    2      1      

Converged after 14 iterations.

Dipole moment: (-48.242770, -51.089006, -0.945877) |e|*Ang

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

Kinetic:       +668.293542
Potential:     -827.705271
External:        +0.000000
XC:            -488.611577
Entropy (-ST):   -0.516433
Local:          +31.610883
--------------------------
Free energy:   -616.928855
Extrapolated:  -616.670639

Fermi level: -7.62886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80176    0.18873
  0   295     -7.67499    0.13629
  0   296     -7.50016    0.04808
  0   297     -6.47689    0.00000

  1   294     -7.78338    0.36632
  1   295     -7.75672    0.34765
  1   296     -7.55728    0.14592
  1   297     -6.24909    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98103
  1 Ti   -0.00009    0.00520   -3.01763
  2 Ti    0.00009   -0.00123    3.23735
  3 O    -2.33962   -0.00033   -1.01837
  4 O     2.33936   -0.00034   -1.01834
  5 O    -0.00016   -0.00497    0.67334
  6 O    -0.00034    0.00371   -1.94711
  7 Ti    0.00351    0.00268    2.35730
  8 Ti   -0.00211    0.08510   -0.26810
  9 O    -0.65936    0.00311   -0.08211
 10 O     0.65338    0.00999   -0.09345
 11 O    -0.01014    0.02179   -1.24339
 12 O     0.00021    0.00238    0.00474
 13 Ti   -0.00059   -0.00615   -0.01366
 14 Ti   -0.00124   -0.02617    0.01900
 15 O    -0.00177   -0.02093    0.00005
 16 O     0.00661   -0.00883   -0.01093
 17 O     0.01066    0.00420    0.02003
 18 O     0.01274   -0.01205   -0.01401
 19 Ti    0.00492   -0.01121    0.02355
 20 Ti   -0.00652    0.02229   -0.23251
 21 O    -0.04510    0.04320    0.06638
 22 O     0.04529    0.04424    0.04662
 23 O    -0.01033   -0.00279   -0.01102
 24 O     0.00002    0.00205    1.98029
 25 Ti    0.00001   -0.00667   -3.00403
 26 Ti    0.00011   -0.00026    3.23574
 27 O    -2.33899    0.00081   -1.01783
 28 O     2.33872    0.00085   -1.01785
 29 O    -0.00082    0.00866    0.68285
 30 O    -0.00033    0.00419   -1.94585
 31 Ti    0.00235    0.01294    2.37895
 32 Ti   -0.00420   -0.02433   -0.25330
 33 O    -0.70148    0.02511   -0.05205
 34 O     0.69800    0.02190   -0.05884
 35 O    -0.01116    0.03592   -1.23856
 36 O     0.00079   -0.01709    0.00532
 37 Ti    0.00186    0.00965   -0.01686
 38 Ti    0.00037    0.00054    0.00506
 39 O     0.00774   -0.00436    0.00291
 40 O     0.00298   -0.00169    0.00265
 41 O    -0.00293   -0.01962    0.01040
 42 O    -0.00164   -0.00851   -0.01614
 43 Ti    0.00379    0.00657    0.03402
 44 Ti   -0.00990   -0.06769   -0.05282
 45 O    -0.03076   -0.06322    0.03112
 46 O     0.03327   -0.06518    0.01000
 47 O    -0.00624    0.00926   -0.02084
 48 O     0.00006   -0.00050    1.98257
 49 Ti   -0.00014   -0.00076   -3.01050
 50 Ti    0.00012    0.00217    3.23688
 51 O    -2.33851   -0.00034   -1.01760
 52 O     2.33823   -0.00030   -1.01752
 53 O    -0.00136    0.01593    0.69784
 54 O    -0.00039   -0.00042   -1.94666
 55 Ti    0.00563   -0.00959    2.37853
 56 Ti   -0.00524   -0.05422   -0.29919
 57 O    -0.70944    0.02990   -0.04068
 58 O     0.70255    0.02714   -0.05534
 59 O    -0.00855    0.04721   -1.24782
 60 O     0.00584   -0.00892   -0.00182
 61 Ti   -0.00415   -0.00999   -0.01672
 62 Ti   -0.00488    0.00442    0.02193
 63 O    -0.00030   -0.01634    0.00619
 64 O     0.00378    0.00136   -0.00507
 65 O     0.01323   -0.00706    0.01090
 66 O     0.00099    0.00371   -0.03681
 67 Ti    0.00169    0.01597    0.03722
 68 Ti    0.01039   -0.04759    0.00870
 69 O    -0.01801    0.01607    0.00925
 70 O     0.02019    0.01953    0.00293
 71 O     0.00258   -0.02632   -0.02062
 72 N     0.03498    0.05665    0.04976
 73 N     0.02546   -0.05429    0.14945
 74 O    -0.01933    0.06778   -0.12506

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                  
                                  
                                  
                                  
                                  
                                  
                 N N              
                                  
            O                     
                  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      2.891500    3.645455   26.554624    ( 0.0000,  0.0000,  0.0000)
  73 N      3.945758    3.910008   26.360174    ( 0.0000,  0.0000,  0.0000)
  74 O      3.245526    4.516715   23.629699    ( 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  07:45:30  -3.82   +inf  -616.670552    3      1      
iter:   2  07:48:23  -4.46  -3.88  -616.675270    3      1      
iter:   3  07:51:15  -4.80  -3.70  -616.670210    3      1      
iter:   4  07:54:08  -5.07  -4.19  -616.670930    3      1      
iter:   5  07:57:04  -5.25  -4.48  -616.670903    3      1      
iter:   6  07:59:58  -5.29  -4.57  -616.671019    3      1      
iter:   7  08:02:51  -5.27  -4.71  -616.670793    3      1      
iter:   8  08:05:43  -5.72  -4.74  -616.670825    2      1      
iter:   9  08:08:35  -6.03  -4.86  -616.670898    2      1      
iter:  10  08:11:29  -6.25  -5.02  -616.670909    3      1      
iter:  11  08:14:22  -6.14  -5.14  -616.670893    3      1      
iter:  12  08:17:15  -6.83  -5.25  -616.670949    2      1      
iter:  13  08:20:08  -7.13  -5.26  -616.670898    2      1      
iter:  14  08:23:01  -7.13  -5.31  -616.670897    2      1      
iter:  15  08:25:53  -7.59  -5.24  -616.670922    2      1      

Converged after 15 iterations.

Dipole moment: (-48.243968, -51.089233, -0.946291) |e|*Ang

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

Kinetic:       +668.154037
Potential:     -827.594795
External:        +0.000000
XC:            -488.584084
Entropy (-ST):   -0.516612
Local:          +31.612226
--------------------------
Free energy:   -616.929228
Extrapolated:  -616.670922

Fermi level: -7.62907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80213    0.18877
  0   295     -7.67582    0.13662
  0   296     -7.50071    0.04821
  0   297     -6.47720    0.00000

  1   294     -7.78401    0.36659
  1   295     -7.75718    0.34783
  1   296     -7.55784    0.14626
  1   297     -6.24940    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98149
  1 Ti   -0.00009    0.00521   -3.01751
  2 Ti    0.00009   -0.00124    3.23737
  3 O    -2.33972   -0.00033   -1.01831
  4 O     2.33946   -0.00033   -1.01828
  5 O    -0.00016   -0.00497    0.67368
  6 O    -0.00034    0.00373   -1.94703
  7 Ti    0.00350    0.00264    2.35751
  8 Ti   -0.00210    0.08503   -0.26815
  9 O    -0.65939    0.00311   -0.08199
 10 O     0.65342    0.00999   -0.09332
 11 O    -0.01014    0.02179   -1.24340
 12 O     0.00021    0.00228    0.00515
 13 Ti   -0.00047   -0.00598   -0.01442
 14 Ti   -0.00132   -0.02607    0.01899
 15 O    -0.00165   -0.02108    0.00008
 16 O     0.00648   -0.00898   -0.01094
 17 O     0.01073    0.00444    0.02179
 18 O     0.01264   -0.01176   -0.01352
 19 Ti    0.00467   -0.01050    0.02455
 20 Ti   -0.00632    0.01822   -0.23516
 21 O    -0.04641    0.04308    0.06594
 22 O     0.04633    0.04413    0.04629
 23 O    -0.01039   -0.00220   -0.01184
 24 O     0.00002    0.00205    1.98076
 25 Ti    0.00001   -0.00667   -3.00393
 26 Ti    0.00011   -0.00026    3.23575
 27 O    -2.33908    0.00081   -1.01777
 28 O     2.33881    0.00085   -1.01780
 29 O    -0.00082    0.00866    0.68323
 30 O    -0.00032    0.00418   -1.94578
 31 Ti    0.00235    0.01288    2.37908
 32 Ti   -0.00419   -0.02430   -0.25343
 33 O    -0.70150    0.02513   -0.05195
 34 O     0.69803    0.02192   -0.05875
 35 O    -0.01117    0.03593   -1.23858
 36 O     0.00080   -0.01697    0.00598
 37 Ti    0.00186    0.00934   -0.01761
 38 Ti    0.00031    0.00047    0.00512
 39 O     0.00798   -0.00429    0.00305
 40 O     0.00277   -0.00164    0.00283
 41 O    -0.00274   -0.01950    0.01252
 42 O    -0.00172   -0.00837   -0.01531
 43 Ti    0.00345    0.00571    0.03429
 44 Ti   -0.00761   -0.06107    0.01485
 45 O    -0.03548   -0.05629    0.03318
 46 O     0.03867   -0.05761    0.01696
 47 O    -0.00394    0.00987   -0.02052
 48 O     0.00006   -0.00051    1.98303
 49 Ti   -0.00014   -0.00076   -3.01040
 50 Ti    0.00012    0.00218    3.23689
 51 O    -2.33860   -0.00035   -1.01755
 52 O     2.33832   -0.00030   -1.01746
 53 O    -0.00136    0.01593    0.69818
 54 O    -0.00039   -0.00043   -1.94657
 55 Ti    0.00563   -0.00950    2.37871
 56 Ti   -0.00523   -0.05419   -0.29920
 57 O    -0.70948    0.02989   -0.04056
 58 O     0.70258    0.02713   -0.05521
 59 O    -0.00855    0.04720   -1.24773
 60 O     0.00584   -0.00896   -0.00136
 61 Ti   -0.00413   -0.00990   -0.01786
 62 Ti   -0.00498    0.00441    0.02109
 63 O    -0.00005   -0.01626    0.00625
 64 O     0.00355    0.00147   -0.00498
 65 O     0.01329   -0.00741    0.01247
 66 O     0.00089    0.00324   -0.03593
 67 Ti    0.00129    0.01614    0.03882
 68 Ti    0.01071   -0.04382    0.00836
 69 O    -0.02234    0.00912    0.00824
 70 O     0.02495    0.01205    0.00687
 71 O     0.00253   -0.02765   -0.02134
 72 N    -0.01288    0.02652    0.05549
 73 N     0.08278   -0.03620    0.10556
 74 O    -0.02937    0.07546   -0.19040

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.888325    3.647144   26.561205    ( 0.0000,  0.0000,  0.0000)
  73 N      3.943908    3.907770   26.368478    ( 0.0000,  0.0000,  0.0000)
  74 O      3.256389    4.525099   23.632603    ( 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  08:48:59  -3.10   +inf  -616.669978    3      1      
iter:   2  08:51:52  -3.73  -3.46  -616.689108    3      1      
iter:   3  08:54:46  -4.12  -3.25  -616.671992    3      1      
iter:   4  08:57:39  -4.37  -4.11  -616.671790    2      1      
iter:   5  09:00:32  -4.50  -4.17  -616.673883    3      1      
iter:   6  09:03:25  -4.60  -3.97  -616.672776    3      1      
iter:   7  09:06:18  -4.62  -4.19  -616.671876    3      1      
iter:   8  09:09:11  -4.84  -4.58  -616.671773    3      1      
iter:   9  09:12:03  -5.39  -4.61  -616.672273    2      1      
iter:  10  09:14:56  -5.60  -4.61  -616.671869    2      1      
iter:  11  09:17:48  -5.78  -4.74  -616.672067    2      1      
iter:  12  09:20:41  -5.85  -4.84  -616.671885    3      1      
iter:  13  09:23:34  -6.17  -4.92  -616.671901    2      1      
iter:  14  09:26:26  -6.16  -4.99  -616.671984    2      1      
iter:  15  09:29:19  -6.15  -5.04  -616.671975    2      1      
iter:  16  09:32:11  -6.95  -5.11  -616.671995    2      1      
iter:  17  09:35:03  -7.17  -5.18  -616.672022    2      1      
iter:  18  09:37:56  -7.29  -5.21  -616.671924    2      1      
iter:  19  09:40:48  -6.72  -5.13  -616.671956    2      1      
iter:  20  09:43:41  -6.35  -5.29  -616.671976    2      1      
iter:  21  09:46:35  -7.29  -5.33  -616.671995    2      1      
iter:  22  09:49:28  -6.82  -5.67  -616.671990    2      1      
iter:  23  09:52:08  -7.66  -5.81  -616.672005    2      1      

Converged after 23 iterations.

Dipole moment: (-48.246157, -51.090299, -0.945902) |e|*Ang

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

Kinetic:       +667.925794
Potential:     -827.417979
External:        +0.000000
XC:            -488.534856
Entropy (-ST):   -0.516894
Local:          +31.613484
--------------------------
Free energy:   -616.930452
Extrapolated:  -616.672005

Fermi level: -7.62877

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80186    0.18878
  0   295     -7.67629    0.13702
  0   296     -7.50084    0.04837
  0   297     -6.47691    0.00000

  1   294     -7.78424    0.36693
  1   295     -7.75716    0.34805
  1   296     -7.55799    0.14671
  1   297     -6.24911    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98161
  1 Ti   -0.00009    0.00521   -3.01731
  2 Ti    0.00009   -0.00124    3.23750
  3 O    -2.33972   -0.00033   -1.01810
  4 O     2.33946   -0.00033   -1.01807
  5 O    -0.00017   -0.00497    0.67380
  6 O    -0.00034    0.00372   -1.94703
  7 Ti    0.00349    0.00265    2.35735
  8 Ti   -0.00208    0.08505   -0.26857
  9 O    -0.65945    0.00312   -0.08200
 10 O     0.65348    0.00999   -0.09333
 11 O    -0.01014    0.02179   -1.24345
 12 O     0.00021    0.00229    0.00558
 13 Ti   -0.00029   -0.00576   -0.01517
 14 Ti   -0.00141   -0.02584    0.01935
 15 O    -0.00156   -0.02137    0.00028
 16 O     0.00637   -0.00928   -0.01087
 17 O     0.01075    0.00451    0.02353
 18 O     0.01259   -0.01160   -0.01309
 19 Ti    0.00447   -0.00987    0.02514
 20 Ti   -0.00641    0.01245   -0.23846
 21 O    -0.04806    0.04292    0.06545
 22 O     0.04749    0.04400    0.04585
 23 O    -0.01045   -0.00146   -0.01260
 24 O     0.00002    0.00205    1.98088
 25 Ti    0.00001   -0.00668   -3.00373
 26 Ti    0.00011   -0.00026    3.23588
 27 O    -2.33909    0.00081   -1.01756
 28 O     2.33882    0.00085   -1.01758
 29 O    -0.00082    0.00866    0.68338
 30 O    -0.00032    0.00418   -1.94576
 31 Ti    0.00235    0.01290    2.37899
 32 Ti   -0.00419   -0.02431   -0.25392
 33 O    -0.70156    0.02513   -0.05193
 34 O     0.69808    0.02192   -0.05873
 35 O    -0.01120    0.03593   -1.23860
 36 O     0.00080   -0.01693    0.00670
 37 Ti    0.00173    0.00892   -0.01883
 38 Ti    0.00037    0.00026    0.00505
 39 O     0.00825   -0.00416    0.00304
 40 O     0.00258   -0.00162    0.00278
 41 O    -0.00252   -0.01905    0.01441
 42 O    -0.00175   -0.00801   -0.01452
 43 Ti    0.00318    0.00380    0.03390
 44 Ti    0.00714   -0.04467    0.08691
 45 O    -0.04118   -0.04935    0.03551
 46 O     0.04568   -0.04943    0.02953
 47 O    -0.00005    0.00996   -0.01999
 48 O     0.00006   -0.00051    1.98316
 49 Ti   -0.00014   -0.00076   -3.01021
 50 Ti    0.00012    0.00218    3.23702
 51 O    -2.33860   -0.00035   -1.01734
 52 O     2.33832   -0.00030   -1.01725
 53 O    -0.00136    0.01592    0.69831
 54 O    -0.00039   -0.00042   -1.94657
 55 Ti    0.00563   -0.00952    2.37859
 56 Ti   -0.00521   -0.05419   -0.29969
 57 O    -0.70955    0.02988   -0.04054
 58 O     0.70266    0.02712   -0.05520
 59 O    -0.00856    0.04719   -1.24780
 60 O     0.00584   -0.00898   -0.00081
 61 Ti   -0.00424   -0.00988   -0.01939
 62 Ti   -0.00508    0.00443    0.02016
 63 O     0.00012   -0.01610    0.00636
 64 O     0.00346    0.00174   -0.00491
 65 O     0.01332   -0.00764    0.01460
 66 O     0.00082    0.00260   -0.03459
 67 Ti    0.00119    0.01748    0.03966
 68 Ti    0.01054   -0.03796    0.00757
 69 O    -0.02535    0.00230    0.00092
 70 O     0.02889    0.00446    0.00963
 71 O     0.00243   -0.02919   -0.02185
 72 N     0.00398    0.00391    0.05761
 73 N     0.07726   -0.04997    0.12392
 74 O    -0.03553    0.11200   -0.27622

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.885380    3.650196   26.566537    ( 0.0000,  0.0000,  0.0000)
  73 N      3.941531    3.908221   26.374419    ( 0.0000,  0.0000,  0.0000)
  74 O      3.258872    4.535009   23.629635    ( 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  09:59:14  -3.32   +inf  -616.681463    3      1      
iter:   2  10:02:06  -3.87  -3.38  -616.672604    3      1      
iter:   3  10:04:59  -4.32  -3.17  -616.677303    3      1      
iter:   4  10:07:52  -4.64  -3.84  -616.674746    3      1      
iter:   5  10:10:46  -4.79  -4.17  -616.674078    3      1      
iter:   6  10:13:40  -4.73  -4.28  -616.675531    3      1      
iter:   7  10:16:36  -4.75  -4.20  -616.674313    2      1      
iter:   8  10:19:30  -5.20  -4.48  -616.674433    2      1      
iter:   9  10:22:23  -5.39  -4.65  -616.674275    3      1      
iter:  10  10:25:16  -5.78  -4.68  -616.674524    2      1      
iter:  11  10:28:08  -5.97  -4.75  -616.674391    2      1      
iter:  12  10:31:00  -5.63  -4.86  -616.674465    2      1      
iter:  13  10:33:52  -6.41  -4.90  -616.674442    2      1      
iter:  14  10:36:44  -6.63  -5.08  -616.674435    2      1      
iter:  15  10:39:37  -7.00  -5.03  -616.674471    2      1      
iter:  16  10:42:29  -7.15  -5.02  -616.674400    2      1      
iter:  17  10:45:22  -7.32  -5.09  -616.674344    2      1      
iter:  18  10:48:15  -7.22  -5.03  -616.674370    2      1      
iter:  19  10:51:07  -7.24  -5.03  -616.674402    2      1      
iter:  20  10:53:59  -7.31  -5.13  -616.674388    2      1      
iter:  21  10:56:52  -6.81  -5.29  -616.674372    2      1      
iter:  22  10:59:45  -7.17  -5.32  -616.674480    2      1      
iter:  23  11:02:38  -7.17  -5.32  -616.674415    2      1      
iter:  24  11:05:32  -7.71  -5.55  -616.674408    2      1      

Converged after 24 iterations.

Dipole moment: (-48.246465, -51.091774, -0.945196) |e|*Ang

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

Kinetic:       +668.177027
Potential:     -827.622169
External:        +0.000000
XC:            -488.584136
Entropy (-ST):   -0.516592
Local:          +31.613167
--------------------------
Free energy:   -616.932704
Extrapolated:  -616.674408

Fermi level: -7.62817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80118    0.18876
  0   295     -7.67497    0.13664
  0   296     -7.49982    0.04821
  0   297     -6.47623    0.00000

  1   294     -7.78329    0.36670
  1   295     -7.75619    0.34776
  1   296     -7.55695    0.14627
  1   297     -6.24844    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98129
  1 Ti   -0.00009    0.00521   -3.01746
  2 Ti    0.00009   -0.00123    3.23743
  3 O    -2.33959   -0.00033   -1.01821
  4 O     2.33933   -0.00033   -1.01817
  5 O    -0.00017   -0.00497    0.67355
  6 O    -0.00034    0.00372   -1.94705
  7 Ti    0.00348    0.00261    2.35717
  8 Ti   -0.00208    0.08506   -0.26845
  9 O    -0.65939    0.00311   -0.08211
 10 O     0.65343    0.00999   -0.09343
 11 O    -0.01014    0.02178   -1.24350
 12 O     0.00021    0.00226    0.00499
 13 Ti   -0.00025   -0.00546   -0.01447
 14 Ti   -0.00141   -0.02576    0.02050
 15 O    -0.00173   -0.02174    0.00020
 16 O     0.00653   -0.00966   -0.01096
 17 O     0.01077    0.00413    0.02128
 18 O     0.01257   -0.01225   -0.01459
 19 Ti    0.00442   -0.00839    0.02436
 20 Ti   -0.00640    0.01813   -0.23762
 21 O    -0.04671    0.04289    0.06596
 22 O     0.04600    0.04394    0.04645
 23 O    -0.01041   -0.00293   -0.01157
 24 O     0.00002    0.00206    1.98055
 25 Ti    0.00001   -0.00668   -3.00386
 26 Ti    0.00011   -0.00026    3.23582
 27 O    -2.33896    0.00081   -1.01766
 28 O     2.33869    0.00085   -1.01769
 29 O    -0.00082    0.00866    0.68310
 30 O    -0.00032    0.00418   -1.94578
 31 Ti    0.00235    0.01293    2.37878
 32 Ti   -0.00419   -0.02429   -0.25374
 33 O    -0.70150    0.02513   -0.05206
 34 O     0.69802    0.02191   -0.05885
 35 O    -0.01120    0.03594   -1.23864
 36 O     0.00080   -0.01684    0.00591
 37 Ti    0.00169    0.00895   -0.01736
 38 Ti    0.00040   -0.00007    0.00501
 39 O     0.00805   -0.00390    0.00298
 40 O     0.00281   -0.00138    0.00272
 41 O    -0.00248   -0.01859    0.01160
 42 O    -0.00172   -0.00757   -0.01549
 43 Ti    0.00310    0.00415    0.03303
 44 Ti    0.00927   -0.02859    0.00746
 45 O    -0.03725   -0.05752    0.03775
 46 O     0.04222   -0.05710    0.03440
 47 O     0.00124    0.01009   -0.02021
 48 O     0.00006   -0.00051    1.98283
 49 Ti   -0.00014   -0.00077   -3.01035
 50 Ti    0.00012    0.00218    3.23696
 51 O    -2.33847   -0.00035   -1.01744
 52 O     2.33819   -0.00030   -1.01735
 53 O    -0.00136    0.01592    0.69807
 54 O    -0.00039   -0.00042   -1.94659
 55 Ti    0.00563   -0.00952    2.37840
 56 Ti   -0.00521   -0.05421   -0.29959
 57 O    -0.70950    0.02988   -0.04065
 58 O     0.70260    0.02713   -0.05531
 59 O    -0.00855    0.04719   -1.24786
 60 O     0.00584   -0.00897   -0.00132
 61 Ti   -0.00425   -0.01045   -0.01858
 62 Ti   -0.00508    0.00467    0.01947
 63 O    -0.00015   -0.01597    0.00636
 64 O     0.00374    0.00190   -0.00491
 65 O     0.01333   -0.00756    0.01256
 66 O     0.00079    0.00284   -0.03518
 67 Ti    0.00118    0.01535    0.03991
 68 Ti    0.01049   -0.04300    0.01135
 69 O    -0.01748    0.01133   -0.00867
 70 O     0.02130    0.01331    0.00234
 71 O     0.00247   -0.02848   -0.02071
 72 N    -0.02476   -0.04464    0.05542
 73 N     0.09727   -0.04849    0.10404
 74 O    -0.06725    0.07478   -0.18695

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.882562    3.652922   26.571461    ( 0.0000,  0.0000,  0.0000)
  73 N      3.939206    3.909141   26.379551    ( 0.0000,  0.0000,  0.0000)
  74 O      3.259623    4.544369   23.626637    ( 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  11:15:07  -3.39   +inf  -616.683932    3      1      
iter:   2  11:17:59  -3.92  -3.38  -616.674501    3      1      
iter:   3  11:20:53  -4.38  -3.16  -616.678999    3      1      
iter:   4  11:23:49  -4.72  -3.86  -616.676670    3      1      
iter:   5  11:26:43  -4.88  -4.18  -616.676000    2      1      
iter:   6  11:29:37  -4.83  -4.32  -616.677262    3      1      
iter:   7  11:32:33  -4.74  -4.22  -616.675863    2      1      
iter:   8  11:35:27  -5.32  -4.42  -616.676258    2      1      
iter:   9  11:38:20  -5.59  -4.67  -616.676184    2      1      
iter:  10  11:41:13  -5.91  -4.77  -616.676374    2      1      
iter:  11  11:44:05  -6.07  -4.77  -616.676195    2      1      
iter:  12  11:46:58  -5.87  -4.93  -616.676216    2      1      
iter:  13  11:49:51  -6.29  -5.03  -616.676277    2      1      
iter:  14  11:52:44  -6.99  -5.08  -616.676304    2      1      
iter:  15  11:55:37  -6.88  -5.13  -616.676205    2      1      
iter:  16  11:58:30  -7.04  -5.27  -616.676301    2      1      
iter:  17  12:01:24  -6.95  -5.29  -616.676224    2      1      
iter:  18  12:04:17  -7.33  -5.53  -616.676230    2      1      
iter:  19  12:07:10  -7.55  -5.50  -616.676224    2      1      

Converged after 19 iterations.

Dipole moment: (-48.246607, -51.093156, -0.944965) |e|*Ang

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

Kinetic:       +668.390736
Potential:     -827.794509
External:        +0.000000
XC:            -488.627443
Entropy (-ST):   -0.516279
Local:          +31.613131
--------------------------
Free energy:   -616.934363
Extrapolated:  -616.676224

Fermi level: -7.62798

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80094    0.18875
  0   295     -7.67406    0.13627
  0   296     -7.49920    0.04805
  0   297     -6.47603    0.00000

  1   294     -7.78276    0.36649
  1   295     -7.75561    0.34748
  1   296     -7.55632    0.14584
  1   297     -6.24824    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98116
  1 Ti   -0.00009    0.00521   -3.01753
  2 Ti    0.00009   -0.00124    3.23738
  3 O    -2.33959   -0.00033   -1.01828
  4 O     2.33933   -0.00033   -1.01824
  5 O    -0.00017   -0.00497    0.67343
  6 O    -0.00034    0.00372   -1.94704
  7 Ti    0.00348    0.00254    2.35724
  8 Ti   -0.00208    0.08509   -0.26806
  9 O    -0.65933    0.00311   -0.08208
 10 O     0.65336    0.00999   -0.09340
 11 O    -0.01014    0.02177   -1.24345
 12 O     0.00021    0.00225    0.00461
 13 Ti   -0.00023   -0.00483   -0.01381
 14 Ti   -0.00143   -0.02546    0.02182
 15 O    -0.00185   -0.02206    0.00013
 16 O     0.00664   -0.00999   -0.01103
 17 O     0.01079    0.00365    0.01920
 18 O     0.01255   -0.01295   -0.01587
 19 Ti    0.00433   -0.00677    0.02391
 20 Ti   -0.00630    0.02254   -0.23714
 21 O    -0.04541    0.04277    0.06649
 22 O     0.04466    0.04377    0.04700
 23 O    -0.01043   -0.00439   -0.01044
 24 O     0.00002    0.00206    1.98042
 25 Ti    0.00001   -0.00667   -3.00393
 26 Ti    0.00011   -0.00025    3.23577
 27 O    -2.33896    0.00081   -1.01773
 28 O     2.33869    0.00085   -1.01776
 29 O    -0.00083    0.00866    0.68295
 30 O    -0.00032    0.00417   -1.94577
 31 Ti    0.00235    0.01299    2.37890
 32 Ti   -0.00419   -0.02429   -0.25329
 33 O    -0.70143    0.02512   -0.05199
 34 O     0.69795    0.02191   -0.05878
 35 O    -0.01119    0.03594   -1.23856
 36 O     0.00080   -0.01673    0.00530
 37 Ti    0.00169    0.00880   -0.01615
 38 Ti    0.00039   -0.00057    0.00501
 39 O     0.00782   -0.00371    0.00277
 40 O     0.00303   -0.00119    0.00252
 41 O    -0.00244   -0.01808    0.00914
 42 O    -0.00174   -0.00706   -0.01636
 43 Ti    0.00293    0.00442    0.03244
 44 Ti    0.01004   -0.01418   -0.06665
 45 O    -0.03357   -0.06505    0.04039
 46 O     0.03877   -0.06449    0.03778
 47 O     0.00156    0.01029   -0.01985
 48 O     0.00006   -0.00051    1.98271
 49 Ti   -0.00014   -0.00076   -3.01040
 50 Ti    0.00012    0.00217    3.23692
 51 O    -2.33847   -0.00035   -1.01751
 52 O     2.33819   -0.00030   -1.01742
 53 O    -0.00136    0.01593    0.69796
 54 O    -0.00039   -0.00041   -1.94659
 55 Ti    0.00563   -0.00950    2.37850
 56 Ti   -0.00521   -0.05424   -0.29930
 57 O    -0.70944    0.02989   -0.04061
 58 O     0.70254    0.02713   -0.05527
 59 O    -0.00855    0.04719   -1.24775
 60 O     0.00584   -0.00900   -0.00167
 61 Ti   -0.00424   -0.01116   -0.01801
 62 Ti   -0.00510    0.00490    0.01867
 63 O    -0.00043   -0.01580    0.00622
 64 O     0.00401    0.00207   -0.00505
 65 O     0.01335   -0.00740    0.01092
 66 O     0.00075    0.00307   -0.03558
 67 Ti    0.00098    0.01320    0.04056
 68 Ti    0.01059   -0.04719    0.01524
 69 O    -0.01014    0.01950   -0.01748
 70 O     0.01405    0.02149   -0.00581
 71 O     0.00247   -0.02789   -0.01971
 72 N    -0.03902   -0.04134    0.09042
 73 N     0.09372   -0.04514    0.11912
 74 O    -0.05268    0.02892   -0.10079

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.880371    3.654247   26.576427    ( 0.0000,  0.0000,  0.0000)
  73 N      3.937073    3.909585   26.383473    ( 0.0000,  0.0000,  0.0000)
  74 O      3.258735    4.549823   23.621397    ( 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  12:38:18  -3.50   +inf  -616.696225    3      1      
iter:   2  12:41:13  -3.78  -3.16  -616.687312    3      1      
iter:   3  12:44:06  -4.32  -2.94  -616.683509    2      1      
iter:   4  12:46:59  -4.87  -3.65  -616.678505    3      1      
iter:   5  12:49:53  -4.96  -4.08  -616.676875    3      1      
iter:   6  12:52:45  -5.11  -4.20  -616.679885    3      1      
iter:   7  12:55:38  -5.16  -3.98  -616.678146    3      1      
iter:   8  12:58:30  -5.46  -4.40  -616.677487    2      1      
iter:   9  13:01:22  -5.59  -4.65  -616.677527    3      1      
iter:  10  13:04:14  -6.01  -4.79  -616.677679    2      1      
iter:  11  13:07:06  -6.21  -4.80  -616.677601    2      1      
iter:  12  13:09:58  -6.48  -4.87  -616.677593    2      1      
iter:  13  13:12:50  -6.38  -4.86  -616.677595    2      1      
iter:  14  13:15:42  -6.85  -4.90  -616.677626    2      1      
iter:  15  13:18:34  -6.48  -4.85  -616.677547    2      1      
iter:  16  13:21:27  -7.12  -4.87  -616.677667    2      1      
iter:  17  13:24:20  -6.72  -4.84  -616.677561    2      1      
iter:  18  13:27:13  -6.61  -5.00  -616.677586    2      1      
iter:  19  13:30:06  -6.27  -5.06  -616.677583    2      1      
iter:  20  13:32:59  -6.55  -5.25  -616.677587    2      1      
iter:  21  13:35:51  -7.20  -5.45  -616.677599    2      1      
iter:  22  13:38:45  -7.68  -5.53  -616.677574    1      1      

Converged after 22 iterations.

Dipole moment: (-48.246260, -51.094210, -0.944632) |e|*Ang

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

Kinetic:       +668.797357
Potential:     -828.121227
External:        +0.000000
XC:            -488.708110
Entropy (-ST):   -0.515675
Local:          +31.612245
--------------------------
Free energy:   -616.935411
Extrapolated:  -616.677574

Fermi level: -7.62761

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80055    0.18874
  0   295     -7.67231    0.13554
  0   296     -7.49803    0.04775
  0   297     -6.47563    0.00000

  1   294     -7.78162    0.36599
  1   295     -7.75457    0.34697
  1   296     -7.55512    0.14503
  1   297     -6.24783    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98105
  1 Ti   -0.00009    0.00522   -3.01727
  2 Ti    0.00009   -0.00124    3.23761
  3 O    -2.33967   -0.00033   -1.01822
  4 O     2.33941   -0.00033   -1.01819
  5 O    -0.00017   -0.00498    0.67327
  6 O    -0.00034    0.00371   -1.94706
  7 Ti    0.00349    0.00253    2.35717
  8 Ti   -0.00208    0.08510   -0.26778
  9 O    -0.65920    0.00311   -0.08213
 10 O     0.65323    0.00999   -0.09346
 11 O    -0.01013    0.02176   -1.24350
 12 O     0.00022    0.00226    0.00365
 13 Ti   -0.00025   -0.00485   -0.01247
 14 Ti   -0.00141   -0.02545    0.02269
 15 O    -0.00206   -0.02226    0.00007
 16 O     0.00685   -0.01019   -0.01108
 17 O     0.01078    0.00326    0.01558
 18 O     0.01256   -0.01368   -0.01752
 19 Ti    0.00444   -0.00623    0.02258
 20 Ti   -0.00638    0.03219   -0.23413
 21 O    -0.04278    0.04279    0.06746
 22 O     0.04205    0.04373    0.04797
 23 O    -0.01035   -0.00621   -0.00880
 24 O     0.00002    0.00206    1.98031
 25 Ti    0.00001   -0.00667   -3.00365
 26 Ti    0.00011   -0.00026    3.23600
 27 O    -2.33903    0.00080   -1.01768
 28 O     2.33876    0.00085   -1.01771
 29 O    -0.00083    0.00866    0.68274
 30 O    -0.00032    0.00418   -1.94579
 31 Ti    0.00235    0.01299    2.37880
 32 Ti   -0.00419   -0.02427   -0.25286
 33 O    -0.70130    0.02509   -0.05207
 34 O     0.69782    0.02188   -0.05886
 35 O    -0.01119    0.03594   -1.23859
 36 O     0.00080   -0.01664    0.00395
 37 Ti    0.00170    0.00941   -0.01354
 38 Ti    0.00041   -0.00057    0.00527
 39 O     0.00741   -0.00350    0.00281
 40 O     0.00343   -0.00098    0.00255
 41 O    -0.00247   -0.01787    0.00528
 42 O    -0.00171   -0.00663   -0.01762
 43 Ti    0.00303    0.00648    0.03171
 44 Ti    0.00921   -0.01088   -0.20802
 45 O    -0.02532   -0.07898    0.03926
 46 O     0.03040   -0.07855    0.03589
 47 O     0.00126    0.01001   -0.02017
 48 O     0.00006   -0.00050    1.98260
 49 Ti   -0.00014   -0.00077   -3.01014
 50 Ti    0.00012    0.00218    3.23714
 51 O    -2.33855   -0.00035   -1.01745
 52 O     2.33827   -0.00030   -1.01736
 53 O    -0.00136    0.01593    0.69782
 54 O    -0.00039   -0.00041   -1.94660
 55 Ti    0.00563   -0.00949    2.37843
 56 Ti   -0.00521   -0.05426   -0.29899
 57 O    -0.70933    0.02991   -0.04067
 58 O     0.70243    0.02716   -0.05534
 59 O    -0.00854    0.04718   -1.24782
 60 O     0.00584   -0.00907   -0.00255
 61 Ti   -0.00421   -0.01186   -0.01566
 62 Ti   -0.00508    0.00485    0.01887
 63 O    -0.00085   -0.01579    0.00627
 64 O     0.00441    0.00207   -0.00500
 65 O     0.01334   -0.00718    0.00767
 66 O     0.00078    0.00348   -0.03683
 67 Ti    0.00104    0.01028    0.03955
 68 Ti    0.01049   -0.05640    0.01897
 69 O     0.00111    0.03398   -0.02636
 70 O     0.00264    0.03631   -0.01563
 71 O     0.00254   -0.02607   -0.01826
 72 N    -0.03592   -0.03558    0.08930
 73 N     0.09358   -0.03460    0.11091
 74 O    -0.03447    0.00714    0.06524

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      2.878539    3.652968   26.582958    ( 0.0000,  0.0000,  0.0000)
  73 N      3.935065    3.908485   26.387509    ( 0.0000,  0.0000,  0.0000)
  74 O      3.260425    4.550999   23.618406    ( 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  14:15:10  -3.67   +inf  -616.684981    3      1      
iter:   2  14:18:03  -4.18  -3.44  -616.675442    2      1      
iter:   3  14:20:55  -4.65  -3.22  -616.680439    3      1      
iter:   4  14:23:48  -5.12  -3.95  -616.678555    3      1      
iter:   5  14:26:40  -5.37  -4.31  -616.678103    2      1      
iter:   6  14:29:32  -5.21  -4.47  -616.678931    3      1      
iter:   7  14:32:24  -4.92  -4.37  -616.677778    3      1      
iter:   8  14:35:16  -5.73  -4.49  -616.678239    2      1      
iter:   9  14:38:09  -6.06  -4.78  -616.678159    2      1      
iter:  10  14:41:02  -6.30  -4.81  -616.678181    2      1      
iter:  11  14:43:54  -5.71  -4.81  -616.678294    2      1      
iter:  12  14:46:47  -5.34  -4.79  -616.678300    2      1      
iter:  13  14:49:41  -6.37  -4.70  -616.678290    2      1      
iter:  14  14:52:36  -6.83  -4.74  -616.678302    2      1      
iter:  15  14:55:31  -5.89  -4.73  -616.678236    2      1      
iter:  16  14:58:26  -5.94  -4.90  -616.678316    2      1      
iter:  17  15:01:19  -5.02  -4.94  -616.678195    2      1      
iter:  18  15:04:12  -6.32  -5.08  -616.678220    2      1      
iter:  19  15:07:06  -5.90  -5.19  -616.678193    2      1      
iter:  20  15:09:59  -6.01  -5.13  -616.678191    2      1      
iter:  21  15:12:53  -6.64  -5.25  -616.678243    2      1      
iter:  22  15:15:47  -6.63  -5.20  -616.678193    2      1      
iter:  23  15:18:39  -6.77  -5.31  -616.678192    2      1      
iter:  24  15:21:33  -6.40  -5.40  -616.678165    2      1      
iter:  25  15:24:26  -6.64  -5.42  -616.678165    2      1      
iter:  26  15:27:19  -7.37  -5.64  -616.678177    2      1      
iter:  27  15:30:12  -7.96  -5.79  -616.678174    2      1      

Converged after 27 iterations.

Dipole moment: (-48.246325, -51.094603, -0.944571) |e|*Ang

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

Kinetic:       +668.972538
Potential:     -828.261906
External:        +0.000000
XC:            -488.743657
Entropy (-ST):   -0.515318
Local:          +31.612511
--------------------------
Free energy:   -616.935833
Extrapolated:  -616.678174

Fermi level: -7.62758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80053    0.18874
  0   295     -7.67147    0.13511
  0   296     -7.49754    0.04758
  0   297     -6.47560    0.00000

  1   294     -7.78111    0.36568
  1   295     -7.75415    0.34667
  1   296     -7.55460    0.14455
  1   297     -6.24780    0.00000


