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

User:   hao@node050.cluster
Date:   Fri Jan 14 13:31:18 2022
Arch:   x86_64
Pid:    58563
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: 95.58 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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.917196    3.616796   26.719328    ( 0.0000,  0.0000,  0.0000)
  73 N      3.952162    3.961547   26.585352    ( 0.0000,  0.0000,  0.0000)
  74 O      3.164855    4.561229   23.615713    ( 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  13:35:12  +0.73   +inf  -729.005534    5      1      
iter:   2  13:38:05  -0.14  -0.89  -691.094775    35     1      
iter:   3  13:40:57  +0.66  -0.94  -607.442383    38     1      
iter:   4  13:43:51  +0.30  -1.32  -613.764941    35     1      
iter:   5  13:46:43  -0.25  -1.36  -614.866274    35     1      
iter:   6  13:49:38  -0.52  -1.36  -624.357571    27     1      
iter:   7  13:52:20  -0.43  -1.28  -615.268722    5      1      
iter:   8  13:55:13  -0.21  -1.44  -618.776417    35     1      
iter:   9  13:58:05  -0.95  -1.63  -617.264973    3      1      
iter:  10  14:00:56  -1.18  -1.74  -617.941889    5      1      
iter:  11  14:03:49  -1.57  -1.88  -617.243317    4      1      
iter:  12  14:06:41  -1.36  -2.02  -616.787023    35     1      
iter:  13  14:09:33  -1.86  -2.18  -616.821330    4      1      
iter:  14  14:12:24  -2.34  -2.18  -616.727948    3      1      
iter:  15  14:15:16  -2.56  -2.26  -616.719043    4      1      
iter:  16  14:18:10  -2.90  -2.30  -616.774008    4      1      
iter:  17  14:21:02  -2.73  -2.31  -616.743570    4      1      
iter:  18  14:23:55  -2.66  -2.44  -616.720406    4      1      
iter:  19  14:26:47  -2.97  -2.55  -616.721270    4      1      
iter:  20  14:29:41  -3.14  -2.67  -616.697055    4      1      
iter:  21  14:32:25  -3.15  -2.81  -616.696020    4      1      
iter:  22  14:35:18  -3.75  -2.92  -616.698724    3      1      
iter:  23  14:38:10  -3.83  -2.98  -616.694766    3      1      
iter:  24  14:41:02  -3.83  -3.07  -616.697681    3      1      
iter:  25  14:43:53  -4.14  -3.19  -616.695029    4      1      
iter:  26  14:46:44  -4.62  -3.57  -616.695212    3      1      
iter:  27  14:49:35  -4.71  -3.69  -616.695405    3      1      
iter:  28  14:52:27  -4.89  -3.85  -616.695770    2      1      
iter:  29  14:55:17  -5.22  -3.93  -616.695533    2      1      
iter:  30  14:58:08  -5.33  -3.96  -616.696274    3      1      
iter:  31  15:00:59  -5.82  -3.98  -616.695837    2      1      
iter:  32  15:03:51  -5.92  -4.10  -616.695728    2      1      
iter:  33  15:06:42  -6.05  -4.18  -616.695750    2      1      
iter:  34  15:09:31  -6.20  -4.36  -616.695823    3      1      
iter:  35  15:12:19  -6.33  -4.61  -616.695726    2      1      
iter:  36  15:15:10  -6.65  -4.69  -616.695781    2      1      
iter:  37  15:18:04  -6.91  -4.75  -616.695749    1      1      
iter:  38  15:20:55  -7.16  -4.78  -616.695790    2      1      
iter:  39  15:23:47  -7.16  -5.02  -616.695812    2      1      
iter:  40  15:26:39  -7.43  -5.10  -616.695835    2      1      

Converged after 40 iterations.

Dipole moment: (-48.228326, -51.097512, -0.936258) |e|*Ang

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

Kinetic:       +669.630802
Potential:     -828.818501
External:        +0.000000
XC:            -488.861711
Entropy (-ST):   -0.515121
Local:          +31.611135
--------------------------
Free energy:   -616.953395
Extrapolated:  -616.695835

Fermi level: -7.61965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79276    0.18879
  0   295     -7.66391    0.13531
  0   296     -7.49000    0.04773
  0   297     -6.46786    0.00000

  1   294     -7.77356    0.36593
  1   295     -7.74599    0.34650
  1   296     -7.54703    0.14490
  1   297     -6.24005    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98420
  1 Ti   -0.00010    0.00524   -3.01719
  2 Ti    0.00009   -0.00124    3.23689
  3 O    -2.34032   -0.00033   -1.01823
  4 O     2.34006   -0.00033   -1.01820
  5 O    -0.00015   -0.00499    0.67245
  6 O    -0.00034    0.00370   -1.94596
  7 Ti    0.00359    0.00252    2.35786
  8 Ti   -0.00220    0.08515   -0.26729
  9 O    -0.65997    0.00311   -0.08189
 10 O     0.65395    0.00999   -0.09330
 11 O    -0.01020    0.02182   -1.24484
 12 O     0.00026    0.00159    0.00477
 13 Ti   -0.00196   -0.00424   -0.01220
 14 Ti   -0.00058   -0.02497    0.02380
 15 O    -0.00295   -0.02274   -0.00045
 16 O     0.00791   -0.01077   -0.01058
 17 O     0.01043    0.00316    0.01359
 18 O     0.01314   -0.01433   -0.01882
 19 Ti    0.00764   -0.00469    0.02281
 20 Ti   -0.00877    0.03611   -0.23299
 21 O    -0.04029    0.04214    0.06809
 22 O     0.04420    0.04348    0.04741
 23 O    -0.00992   -0.00727   -0.01047
 24 O     0.00002    0.00206    1.98345
 25 Ti    0.00001   -0.00666   -3.00359
 26 Ti    0.00011   -0.00026    3.23527
 27 O    -2.33969    0.00081   -1.01770
 28 O     2.33942    0.00085   -1.01773
 29 O    -0.00081    0.00867    0.68191
 30 O    -0.00033    0.00417   -1.94468
 31 Ti    0.00232    0.01297    2.37956
 32 Ti   -0.00423   -0.02429   -0.25235
 33 O    -0.70210    0.02508   -0.05182
 34 O     0.69865    0.02188   -0.05862
 35 O    -0.01109    0.03594   -1.24004
 36 O     0.00077   -0.01648    0.00530
 37 Ti    0.00268    0.00878   -0.01253
 38 Ti   -0.00003   -0.00091    0.00587
 39 O     0.00627   -0.00376    0.00290
 40 O     0.00398   -0.00042    0.00269
 41 O    -0.00478   -0.01723    0.00274
 42 O    -0.00106   -0.00588   -0.01852
 43 Ti    0.00954    0.00698    0.03015
 44 Ti   -0.08830    0.00783   -0.28810
 45 O    -0.02884   -0.08303    0.08812
 46 O     0.02500   -0.08939   -0.00362
 47 O    -0.03592    0.00992   -0.02306
 48 O     0.00006   -0.00051    1.98576
 49 Ti   -0.00014   -0.00080   -3.01009
 50 Ti    0.00012    0.00218    3.23643
 51 O    -2.33920   -0.00035   -1.01748
 52 O     2.33892   -0.00030   -1.01739
 53 O    -0.00135    0.01594    0.69701
 54 O    -0.00039   -0.00038   -1.94550
 55 Ti    0.00560   -0.00947    2.37918
 56 Ti   -0.00533   -0.05432   -0.29856
 57 O    -0.71013    0.02992   -0.04042
 58 O     0.70326    0.02717   -0.05509
 59 O    -0.00860    0.04710   -1.24911
 60 O     0.00588   -0.00871   -0.00118
 61 Ti   -0.00293   -0.01209   -0.01564
 62 Ti   -0.00430    0.00475    0.01752
 63 O    -0.00208   -0.01502    0.00659
 64 O     0.00500    0.00199   -0.00471
 65 O     0.01254   -0.00757    0.00669
 66 O     0.00229    0.00321   -0.03650
 67 Ti    0.00172    0.00791    0.04051
 68 Ti    0.01424   -0.05812    0.02290
 69 O    -0.00063    0.03839    0.01122
 70 O    -0.00965    0.04720   -0.07121
 71 O     0.00425   -0.02612   -0.02064
 72 N    -0.76471   -0.28194    0.12812
 73 N     0.81660    0.17482   -0.03843
 74 O     0.15197   -0.02076    0.26650

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.906035    3.613069   26.720741    ( 0.0000,  0.0000,  0.0000)
  73 N      3.963676    3.964021   26.584128    ( 0.0000,  0.0000,  0.0000)
  74 O      3.167324    4.561132   23.619601    ( 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  17:47:28  -2.27   +inf  -617.070306    35     1      
iter:   2  17:50:16  -2.78  -2.49  -616.892604    5      1      
iter:   3  17:53:06  -3.55  -2.68  -616.748076    5      1      
iter:   4  17:55:54  -2.81  -2.99  -616.718763    6      1      
iter:   5  17:58:41  -3.52  -2.83  -616.716195    4      1      
iter:   6  18:01:31  -3.82  -3.26  -616.694419    5      1      
iter:   7  18:04:19  -3.51  -3.30  -616.711989    5      1      
iter:   8  18:07:07  -3.73  -3.11  -616.685936    4      1      
iter:   9  18:09:55  -3.91  -3.50  -616.675209    4      1      
iter:  10  18:12:43  -4.36  -3.40  -616.684295    2      1      
iter:  11  18:15:27  -4.89  -3.56  -616.678959    3      1      
iter:  12  18:18:13  -4.91  -3.84  -616.678719    4      1      
iter:  13  18:21:00  -4.92  -3.95  -616.678837    4      1      
iter:  14  18:23:47  -5.08  -4.04  -616.677672    4      1      
iter:  15  18:26:35  -5.52  -4.19  -616.677793    3      1      
iter:  16  18:29:21  -5.65  -4.26  -616.678134    3      1      
iter:  17  18:32:08  -5.85  -4.45  -616.677981    3      1      
iter:  18  18:34:58  -6.12  -4.59  -616.677810    3      1      
iter:  19  18:37:45  -6.39  -4.73  -616.677800    3      1      
iter:  20  18:40:32  -6.63  -4.84  -616.677939    2      1      
iter:  21  18:43:19  -6.74  -4.87  -616.677786    3      1      
iter:  22  18:46:07  -6.76  -4.94  -616.677836    3      1      
iter:  23  18:48:54  -7.04  -5.16  -616.677860    2      1      
iter:  24  18:51:42  -7.28  -5.23  -616.677877    2      1      
iter:  25  18:54:21  -7.27  -5.32  -616.677866    3      1      
iter:  26  18:57:09  -7.54  -5.61  -616.677861    2      1      

Converged after 26 iterations.

Dipole moment: (-48.228837, -51.097286, -0.936496) |e|*Ang

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

Kinetic:       +665.502245
Potential:     -825.505217
External:        +0.000000
XC:            -488.027313
Entropy (-ST):   -0.515601
Local:          +31.610224
--------------------------
Free energy:   -616.935662
Extrapolated:  -616.677861

Fermi level: -7.62013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79320    0.18878
  0   295     -7.66548    0.13588
  0   296     -7.49109    0.04795
  0   297     -6.46826    0.00000

  1   294     -7.77468    0.36634
  1   295     -7.74698    0.34688
  1   296     -7.54814    0.14552
  1   297     -6.24046    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98130
  1 Ti   -0.00010    0.00524   -3.01725
  2 Ti    0.00009   -0.00125    3.23772
  3 O    -2.33972   -0.00033   -1.01842
  4 O     2.33947   -0.00033   -1.01838
  5 O    -0.00015   -0.00498    0.67338
  6 O    -0.00034    0.00372   -1.94704
  7 Ti    0.00359    0.00255    2.35737
  8 Ti   -0.00220    0.08502   -0.26790
  9 O    -0.65928    0.00311   -0.08207
 10 O     0.65326    0.00999   -0.09348
 11 O    -0.01019    0.02173   -1.24352
 12 O     0.00026    0.00218    0.00427
 13 Ti   -0.00191   -0.00421   -0.01311
 14 Ti   -0.00060   -0.02519    0.02323
 15 O    -0.00202   -0.02271   -0.00029
 16 O     0.00695   -0.01073   -0.01045
 17 O     0.01044    0.00330    0.01637
 18 O     0.01314   -0.01382   -0.01719
 19 Ti    0.00751   -0.00483    0.02326
 20 Ti   -0.00865    0.02907   -0.23582
 21 O    -0.04155    0.04218    0.06817
 22 O     0.04530    0.04354    0.04756
 23 O    -0.00996   -0.00572   -0.00827
 24 O     0.00002    0.00206    1.98055
 25 Ti    0.00001   -0.00668   -3.00365
 26 Ti    0.00011   -0.00026    3.23608
 27 O    -2.33910    0.00081   -1.01788
 28 O     2.33882    0.00085   -1.01791
 29 O    -0.00082    0.00867    0.68293
 30 O    -0.00033    0.00417   -1.94577
 31 Ti    0.00232    0.01286    2.37893
 32 Ti   -0.00424   -0.02429   -0.25321
 33 O    -0.70132    0.02509   -0.05208
 34 O     0.69787    0.02189   -0.05888
 35 O    -0.01109    0.03596   -1.23868
 36 O     0.00077   -0.01652    0.00501
 37 Ti    0.00264    0.00817   -0.01437
 38 Ti   -0.00000   -0.00095    0.00565
 39 O     0.00738   -0.00382    0.00277
 40 O     0.00289   -0.00049    0.00256
 41 O    -0.00470   -0.01718    0.00862
 42 O    -0.00104   -0.00597   -0.01696
 43 Ti    0.00936    0.00513    0.03020
 44 Ti   -0.09122    0.01014   -0.18483
 45 O    -0.03478   -0.07228    0.09007
 46 O     0.03123   -0.07850    0.00114
 47 O    -0.03483    0.00986   -0.01884
 48 O     0.00006   -0.00052    1.98286
 49 Ti   -0.00014   -0.00079   -3.01016
 50 Ti    0.00012    0.00219    3.23725
 51 O    -2.33860   -0.00035   -1.01766
 52 O     2.33832   -0.00030   -1.01757
 53 O    -0.00135    0.01593    0.69794
 54 O    -0.00039   -0.00041   -1.94658
 55 Ti    0.00560   -0.00938    2.37854
 56 Ti   -0.00533   -0.05417   -0.29919
 57 O    -0.70936    0.02991   -0.04068
 58 O     0.70249    0.02715   -0.05535
 59 O    -0.00859    0.04720   -1.24779
 60 O     0.00587   -0.00913   -0.00174
 61 Ti   -0.00298   -0.01157   -0.01745
 62 Ti   -0.00433    0.00501    0.01700
 63 O    -0.00099   -0.01497    0.00647
 64 O     0.00391    0.00209   -0.00483
 65 O     0.01255   -0.00765    0.00947
 66 O     0.00228    0.00271   -0.03487
 67 Ti    0.00166    0.01010    0.04070
 68 Ti    0.01431   -0.05117    0.01999
 69 O    -0.00696    0.02753    0.01355
 70 O    -0.00284    0.03586   -0.06571
 71 O     0.00418   -0.02746   -0.01850
 72 N     2.22180    0.70848   -0.26750
 73 N    -2.20136   -0.83077    0.33183
 74 O     0.15819   -0.02646    0.14882

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.913854    3.614974   26.720431    ( 0.0000,  0.0000,  0.0000)
  73 N      3.956688    3.960298   26.586386    ( 0.0000,  0.0000,  0.0000)
  74 O      3.169291    4.560652   23.622615    ( 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  19:10:59  -2.73   +inf  -616.912295    33     1      
iter:   2  19:13:46  -2.76  -2.58  -616.902548    4      1      
iter:   3  19:16:33  -3.29  -2.52  -616.768505    4      1      
iter:   4  19:19:21  -4.00  -2.93  -616.727054    4      1      
iter:   5  19:22:08  -3.49  -3.20  -616.709528    3      1      
iter:   6  19:24:55  -3.52  -3.13  -616.706214    4      1      
iter:   7  19:27:41  -3.87  -3.19  -616.710177    3      1      
iter:   8  19:30:29  -4.18  -3.46  -616.705260    4      1      
iter:   9  19:33:09  -4.86  -3.65  -616.701727    3      1      
iter:  10  19:35:56  -4.42  -3.83  -616.701219    4      1      
iter:  11  19:38:44  -4.51  -3.89  -616.700895    4      1      
iter:  12  19:41:31  -5.05  -3.93  -616.700544    3      1      
iter:  13  19:44:18  -5.19  -4.06  -616.699883    3      1      
iter:  14  19:47:08  -5.54  -4.16  -616.699856    3      1      
iter:  15  19:49:55  -5.64  -4.21  -616.699767    4      1      
iter:  16  19:52:42  -5.57  -4.38  -616.700159    3      1      
iter:  17  19:55:29  -6.00  -4.49  -616.699855    3      1      
iter:  18  19:58:17  -6.50  -4.67  -616.699933    2      1      
iter:  19  20:01:04  -6.55  -4.70  -616.699876    2      1      
iter:  20  20:03:51  -6.57  -4.81  -616.699911    3      1      
iter:  21  20:06:38  -6.33  -4.92  -616.699882    3      1      
iter:  22  20:09:18  -6.43  -5.09  -616.699850    2      1      
iter:  23  20:12:05  -7.01  -5.14  -616.699854    2      1      
iter:  24  20:14:52  -7.25  -5.19  -616.699851    2      1      
iter:  25  20:17:40  -7.39  -5.27  -616.699889    2      1      
iter:  26  20:20:27  -7.54  -5.30  -616.699862    2      1      

Converged after 26 iterations.

Dipole moment: (-48.229515, -51.096932, -0.938072) |e|*Ang

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

Kinetic:       +667.817492
Potential:     -827.375891
External:        +0.000000
XC:            -488.500175
Entropy (-ST):   -0.515871
Local:          +31.616648
--------------------------
Free energy:   -616.957797
Extrapolated:  -616.699862

Fermi level: -7.62115

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79424    0.18878
  0   295     -7.66723    0.13627
  0   296     -7.49251    0.04810
  0   297     -6.46928    0.00000

  1   294     -7.77612    0.36661
  1   295     -7.74831    0.34712
  1   296     -7.54958    0.14592
  1   297     -6.24148    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98140
  1 Ti   -0.00010    0.00524   -3.01701
  2 Ti    0.00009   -0.00123    3.23845
  3 O    -2.33969   -0.00033   -1.01799
  4 O     2.33944   -0.00033   -1.01795
  5 O    -0.00015   -0.00498    0.67333
  6 O    -0.00034    0.00373   -1.94733
  7 Ti    0.00358    0.00253    2.35719
  8 Ti   -0.00219    0.08506   -0.26825
  9 O    -0.65944    0.00311   -0.08209
 10 O     0.65342    0.00999   -0.09350
 11 O    -0.01019    0.02175   -1.24346
 12 O     0.00026    0.00220    0.00463
 13 Ti   -0.00187   -0.00426   -0.01357
 14 Ti   -0.00063   -0.02525    0.02312
 15 O    -0.00184   -0.02269   -0.00010
 16 O     0.00677   -0.01070   -0.01028
 17 O     0.01044    0.00356    0.01897
 18 O     0.01315   -0.01338   -0.01611
 19 Ti    0.00748   -0.00499    0.02198
 20 Ti   -0.00852    0.02424   -0.24051
 21 O    -0.04286    0.04216    0.06614
 22 O     0.04649    0.04354    0.04554
 23 O    -0.00996   -0.00481   -0.00968
 24 O     0.00001    0.00206    1.98066
 25 Ti    0.00001   -0.00667   -3.00340
 26 Ti    0.00011   -0.00026    3.23684
 27 O    -2.33907    0.00081   -1.01744
 28 O     2.33880    0.00085   -1.01747
 29 O    -0.00082    0.00867    0.68291
 30 O    -0.00033    0.00416   -1.94606
 31 Ti    0.00232    0.01296    2.37880
 32 Ti   -0.00423   -0.02428   -0.25361
 33 O    -0.70149    0.02512   -0.05207
 34 O     0.69803    0.02191   -0.05888
 35 O    -0.01109    0.03597   -1.23855
 36 O     0.00077   -0.01652    0.00564
 37 Ti    0.00263    0.00788   -0.01535
 38 Ti   -0.00000   -0.00092    0.00548
 39 O     0.00767   -0.00383    0.00288
 40 O     0.00261   -0.00051    0.00267
 41 O    -0.00465   -0.01722    0.01130
 42 O    -0.00104   -0.00608   -0.01610
 43 Ti    0.00922    0.00359    0.02823
 44 Ti   -0.09355    0.01189   -0.10786
 45 O    -0.04013   -0.06430    0.08945
 46 O     0.03670   -0.07020    0.00278
 47 O    -0.03394    0.00991   -0.02040
 48 O     0.00006   -0.00051    1.98296
 49 Ti   -0.00014   -0.00080   -3.00990
 50 Ti    0.00012    0.00218    3.23799
 51 O    -2.33858   -0.00035   -1.01722
 52 O     2.33830   -0.00030   -1.01713
 53 O    -0.00135    0.01593    0.69789
 54 O    -0.00039   -0.00041   -1.94687
 55 Ti    0.00560   -0.00947    2.37843
 56 Ti   -0.00533   -0.05422   -0.29951
 57 O    -0.70952    0.02989   -0.04066
 58 O     0.70266    0.02713   -0.05533
 59 O    -0.00859    0.04718   -1.24770
 60 O     0.00587   -0.00917   -0.00137
 61 Ti   -0.00300   -0.01123   -0.01843
 62 Ti   -0.00436    0.00503    0.01695
 63 O    -0.00069   -0.01497    0.00656
 64 O     0.00364    0.00210   -0.00473
 65 O     0.01257   -0.00784    0.01198
 66 O     0.00225    0.00231   -0.03377
 67 Ti    0.00175    0.01198    0.03890
 68 Ti    0.01422   -0.04653    0.01544
 69 O    -0.01279    0.01917    0.01380
 70 O     0.00333    0.02711   -0.06310
 71 O     0.00414   -0.02840   -0.02003
 72 N     0.25634    0.05562   -0.00922
 73 N    -0.18507   -0.16312    0.11655
 74 O     0.15944   -0.02869    0.05263

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.914561    3.615226   26.719987    ( 0.0000,  0.0000,  0.0000)
  73 N      3.957096    3.956916   26.587276    ( 0.0000,  0.0000,  0.0000)
  74 O      3.175741    4.560281   23.627565    ( 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  20:27:23  -3.66   +inf  -616.699284    4      1      
iter:   2  20:30:10  -4.22  -3.57  -616.714388    3      1      
iter:   3  20:32:58  -4.56  -3.35  -616.700739    3      1      
iter:   4  20:35:46  -4.82  -4.08  -616.700641    3      1      
iter:   5  20:38:32  -4.93  -4.24  -616.702290    3      1      
iter:   6  20:41:21  -5.18  -4.16  -616.701678    3      1      
iter:   7  20:44:09  -5.12  -4.34  -616.700965    3      1      
iter:   8  20:46:47  -5.38  -4.56  -616.701027    3      1      
iter:   9  20:49:35  -5.68  -4.65  -616.701243    3      1      
iter:  10  20:52:22  -5.96  -4.71  -616.701019    2      1      
iter:  11  20:55:09  -6.23  -4.77  -616.701103    2      1      
iter:  12  20:57:57  -6.45  -4.86  -616.701059    2      1      
iter:  13  21:00:44  -6.63  -4.97  -616.701110    3      1      
iter:  14  21:03:31  -6.78  -5.07  -616.701102    3      1      
iter:  15  21:06:18  -7.03  -5.19  -616.701104    2      1      
iter:  16  21:09:05  -7.35  -5.43  -616.701075    2      1      
iter:  17  21:11:54  -7.55  -5.50  -616.701100    2      1      

Converged after 17 iterations.

Dipole moment: (-48.230985, -51.096898, -0.936778) |e|*Ang

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

Kinetic:       +667.676843
Potential:     -827.264389
External:        +0.000000
XC:            -488.472928
Entropy (-ST):   -0.516360
Local:          +31.617555
--------------------------
Free energy:   -616.959279
Extrapolated:  -616.701100

Fermi level: -7.62031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79343    0.18879
  0   295     -7.66761    0.13691
  0   296     -7.49234    0.04836
  0   297     -6.46852    0.00000

  1   294     -7.77602    0.36708
  1   295     -7.74804    0.34755
  1   296     -7.54944    0.14662
  1   297     -6.24073    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98112
  1 Ti   -0.00010    0.00524   -3.01763
  2 Ti    0.00009   -0.00124    3.23745
  3 O    -2.33977   -0.00033   -1.01844
  4 O     2.33951   -0.00033   -1.01840
  5 O    -0.00016   -0.00497    0.67370
  6 O    -0.00034    0.00373   -1.94704
  7 Ti    0.00357    0.00253    2.35743
  8 Ti   -0.00218    0.08503   -0.26850
  9 O    -0.65949    0.00311   -0.08200
 10 O     0.65348    0.00998   -0.09340
 11 O    -0.01019    0.02177   -1.24352
 12 O     0.00025    0.00217    0.00541
 13 Ti   -0.00176   -0.00428   -0.01495
 14 Ti   -0.00068   -0.02517    0.02239
 15 O    -0.00161   -0.02268   -0.00001
 16 O     0.00655   -0.01068   -0.01028
 17 O     0.01043    0.00402    0.02159
 18 O     0.01315   -0.01272   -0.01460
 19 Ti    0.00719   -0.00526    0.02465
 20 Ti   -0.00837    0.01565   -0.24168
 21 O    -0.04529    0.04220    0.06664
 22 O     0.04860    0.04360    0.04609
 23 O    -0.01007   -0.00305   -0.01086
 24 O     0.00002    0.00206    1.98039
 25 Ti    0.00001   -0.00667   -3.00404
 26 Ti    0.00011   -0.00026    3.23583
 27 O    -2.33914    0.00081   -1.01789
 28 O     2.33887    0.00085   -1.01792
 29 O    -0.00082    0.00867    0.68334
 30 O    -0.00033    0.00417   -1.94577
 31 Ti    0.00232    0.01295    2.37905
 32 Ti   -0.00423   -0.02428   -0.25398
 33 O    -0.70154    0.02514   -0.05197
 34 O     0.69808    0.02193   -0.05878
 35 O    -0.01110    0.03597   -1.23861
 36 O     0.00077   -0.01652    0.00680
 37 Ti    0.00254    0.00738   -0.01740
 38 Ti    0.00002   -0.00087    0.00524
 39 O     0.00808   -0.00391    0.00293
 40 O     0.00226   -0.00064    0.00272
 41 O    -0.00451   -0.01723    0.01515
 42 O    -0.00116   -0.00614   -0.01472
 43 Ti    0.00846    0.00187    0.03052
 44 Ti   -0.09147    0.01441    0.01985
 45 O    -0.04809   -0.05166    0.09128
 46 O     0.04553   -0.05715    0.01099
 47 O    -0.03172    0.00970   -0.01916
 48 O     0.00006   -0.00051    1.98269
 49 Ti   -0.00014   -0.00080   -3.01054
 50 Ti    0.00012    0.00218    3.23699
 51 O    -2.33865   -0.00035   -1.01767
 52 O     2.33837   -0.00030   -1.01758
 53 O    -0.00135    0.01592    0.69825
 54 O    -0.00039   -0.00042   -1.94659
 55 Ti    0.00560   -0.00946    2.37868
 56 Ti   -0.00532   -0.05419   -0.29976
 57 O    -0.70957    0.02987   -0.04056
 58 O     0.70270    0.02711   -0.05523
 59 O    -0.00859    0.04717   -1.24776
 60 O     0.00586   -0.00916   -0.00060
 61 Ti   -0.00312   -0.01068   -0.02040
 62 Ti   -0.00441    0.00494    0.01639
 63 O    -0.00029   -0.01495    0.00663
 64 O     0.00330    0.00217   -0.00466
 65 O     0.01260   -0.00823    0.01467
 66 O     0.00218    0.00159   -0.03229
 67 Ti    0.00151    0.01427    0.04095
 68 Ti    0.01389   -0.03820    0.01390
 69 O    -0.02113    0.00615    0.01634
 70 O     0.01293    0.01354   -0.05381
 71 O     0.00393   -0.03001   -0.02136
 72 N     0.04588   -0.01360    0.02247
 73 N     0.02269   -0.07596    0.09854
 74 O     0.14930   -0.03216   -0.10652

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.919367    3.616662   26.719233    ( 0.0000,  0.0000,  0.0000)
  73 N      3.953500    3.952299   26.589022    ( 0.0000,  0.0000,  0.0000)
  74 O      3.182030    4.559777   23.631100    ( 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  21:47:10  -3.08   +inf  -616.775765    32     1      
iter:   2  21:49:48  -3.10  -2.78  -616.785991    4      1      
iter:   3  21:52:36  -3.71  -2.64  -616.720880    3      1      
iter:   4  21:55:25  -4.35  -3.19  -616.703878    3      1      
iter:   5  21:58:11  -3.76  -3.43  -616.695640    4      1      
iter:   6  22:00:59  -4.10  -3.26  -616.696951    4      1      
iter:   7  22:03:46  -4.57  -3.76  -616.698029    3      1      
iter:   8  22:06:34  -4.63  -3.85  -616.695772    4      1      
iter:   9  22:09:21  -4.50  -4.03  -616.695800    4      1      
iter:  10  22:12:09  -5.10  -3.99  -616.694175    2      1      
iter:  11  22:14:46  -5.36  -4.05  -616.695419    3      1      
iter:  12  22:17:24  -5.67  -4.19  -616.694652    2      1      
iter:  13  22:20:02  -5.81  -4.23  -616.694819    3      1      
iter:  14  22:22:39  -5.84  -4.45  -616.694839    3      1      
iter:  15  22:25:18  -6.18  -4.56  -616.694668    3      1      
iter:  16  22:27:57  -6.19  -4.61  -616.694813    3      1      
iter:  17  22:30:36  -6.41  -4.78  -616.694761    3      1      
iter:  18  22:33:08  -6.63  -4.88  -616.694820    3      1      
iter:  19  22:35:45  -6.97  -5.08  -616.694795    2      1      
iter:  20  22:38:23  -7.09  -5.14  -616.694771    2      1      
iter:  21  22:41:01  -7.09  -5.22  -616.694776    3      1      
iter:  22  22:43:39  -7.35  -5.37  -616.694777    2      1      
iter:  23  22:46:15  -7.71  -5.44  -616.694758    2      1      

Converged after 23 iterations.

Dipole moment: (-48.232494, -51.096668, -0.937517) |e|*Ang

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

Kinetic:       +669.128224
Potential:     -828.427419
External:        +0.000000
XC:            -488.759148
Entropy (-ST):   -0.516712
Local:          +31.621942
--------------------------
Free energy:   -616.953114
Extrapolated:  -616.694758

Fermi level: -7.62096

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79404    0.18878
  0   295     -7.66905    0.13733
  0   296     -7.49346    0.04853
  0   297     -6.46912    0.00000

  1   294     -7.77711    0.36737
  1   295     -7.74908    0.34785
  1   296     -7.55058    0.14711
  1   297     -6.24133    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98094
  1 Ti   -0.00010    0.00524   -3.01759
  2 Ti    0.00009   -0.00123    3.23769
  3 O    -2.33962   -0.00033   -1.01823
  4 O     2.33936   -0.00033   -1.01820
  5 O    -0.00016   -0.00497    0.67368
  6 O    -0.00034    0.00374   -1.94715
  7 Ti    0.00357    0.00253    2.35728
  8 Ti   -0.00217    0.08502   -0.26893
  9 O    -0.65953    0.00311   -0.08199
 10 O     0.65352    0.00998   -0.09338
 11 O    -0.01018    0.02177   -1.24359
 12 O     0.00024    0.00213    0.00573
 13 Ti   -0.00163   -0.00430   -0.01615
 14 Ti   -0.00076   -0.02517    0.02161
 15 O    -0.00149   -0.02266   -0.00007
 16 O     0.00642   -0.01066   -0.01040
 17 O     0.01046    0.00426    0.02385
 18 O     0.01309   -0.01233   -0.01379
 19 Ti    0.00700   -0.00533    0.02552
 20 Ti   -0.00800    0.00991   -0.24402
 21 O    -0.04693    0.04223    0.06564
 22 O     0.04992    0.04362    0.04516
 23 O    -0.01008   -0.00193   -0.01084
 24 O     0.00002    0.00206    1.98021
 25 Ti    0.00001   -0.00667   -3.00400
 26 Ti    0.00011   -0.00026    3.23608
 27 O    -2.33900    0.00081   -1.01769
 28 O     2.33872    0.00085   -1.01771
 29 O    -0.00082    0.00867    0.68335
 30 O    -0.00033    0.00417   -1.94588
 31 Ti    0.00233    0.01297    2.37891
 32 Ti   -0.00423   -0.02428   -0.25447
 33 O    -0.70158    0.02516   -0.05195
 34 O     0.69812    0.02195   -0.05875
 35 O    -0.01111    0.03598   -1.23867
 36 O     0.00077   -0.01653    0.00736
 37 Ti    0.00248    0.00714   -0.01922
 38 Ti    0.00006   -0.00086    0.00460
 39 O     0.00831   -0.00390    0.00281
 40 O     0.00208   -0.00070    0.00260
 41 O    -0.00433   -0.01728    0.01697
 42 O    -0.00114   -0.00625   -0.01385
 43 Ti    0.00812    0.00058    0.03128
 44 Ti   -0.08815    0.01587    0.10109
 45 O    -0.05316   -0.04373    0.09052
 46 O     0.05097   -0.04845    0.01668
 47 O    -0.02879    0.00966   -0.01831
 48 O     0.00006   -0.00051    1.98251
 49 Ti   -0.00014   -0.00080   -3.01050
 50 Ti    0.00012    0.00217    3.23723
 51 O    -2.33851   -0.00035   -1.01746
 52 O     2.33823   -0.00030   -1.01737
 53 O    -0.00135    0.01591    0.69823
 54 O    -0.00039   -0.00043   -1.94669
 55 Ti    0.00561   -0.00947    2.37854
 56 Ti   -0.00531   -0.05419   -0.30019
 57 O    -0.70961    0.02986   -0.04053
 58 O     0.70274    0.02710   -0.05520
 59 O    -0.00858    0.04717   -1.24782
 60 O     0.00586   -0.00914   -0.00028
 61 Ti   -0.00321   -0.01041   -0.02222
 62 Ti   -0.00448    0.00496    0.01569
 63 O    -0.00005   -0.01499    0.00648
 64 O     0.00311    0.00220   -0.00480
 65 O     0.01266   -0.00838    0.01688
 66 O     0.00206    0.00125   -0.03153
 67 Ti    0.00169    0.01584    0.04175
 68 Ti    0.01376   -0.03263    0.01148
 69 O    -0.02662   -0.00213    0.01643
 70 O     0.01918    0.00445   -0.04692
 71 O     0.00383   -0.03116   -0.02152
 72 N    -1.33382   -0.46134    0.20104
 73 N     1.38947    0.36298   -0.06324
 74 O     0.14091   -0.03417   -0.19439

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.917852    3.615686   26.719763    ( 0.0000,  0.0000,  0.0000)
  73 N      3.956469    3.949650   26.590802    ( 0.0000,  0.0000,  0.0000)
  74 O      3.188119    4.559004   23.633074    ( 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  22:56:48  -3.54   +inf  -616.711057    4      1      
iter:   2  22:59:27  -3.71  -3.08  -616.751123    3      1      
iter:   3  23:02:00  -4.33  -2.96  -616.702579    4      1      
iter:   4  23:04:37  -4.61  -3.83  -616.699392    3      1      
iter:   5  23:07:15  -5.04  -3.92  -616.702620    3      1      
iter:   6  23:09:54  -4.61  -3.88  -616.698375    4      1      
iter:   7  23:12:36  -4.91  -4.04  -616.701276    3      1      
iter:   8  23:15:19  -5.11  -4.09  -616.699570    3      1      
iter:   9  23:18:01  -5.69  -4.40  -616.699767    2      1      
iter:  10  23:20:44  -5.89  -4.46  -616.699778    3      1      
iter:  11  23:23:26  -6.06  -4.58  -616.699894    3      1      
iter:  12  23:26:09  -6.25  -4.59  -616.699677    3      1      
iter:  13  23:28:51  -6.26  -4.75  -616.699717    3      1      
iter:  14  23:31:34  -6.70  -4.90  -616.699684    3      1      
iter:  15  23:34:15  -6.86  -4.98  -616.699836    3      1      
iter:  16  23:36:58  -6.91  -5.02  -616.699685    3      1      
iter:  17  23:39:39  -7.44  -5.26  -616.699716    2      1      

Converged after 17 iterations.

Dipole moment: (-48.233774, -51.096612, -0.937050) |e|*Ang

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

Kinetic:       +668.420821
Potential:     -827.868627
External:        +0.000000
XC:            -488.614280
Entropy (-ST):   -0.516872
Local:          +31.620806
--------------------------
Free energy:   -616.958152
Extrapolated:  -616.699716

Fermi level: -7.62062

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79372    0.18879
  0   295     -7.66913    0.13755
  0   296     -7.49334    0.04862
  0   297     -6.46880    0.00000

  1   294     -7.77702    0.36752
  1   295     -7.74895    0.34801
  1   296     -7.55047    0.14733
  1   297     -6.24100    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98197
  1 Ti   -0.00010    0.00524   -3.01706
  2 Ti    0.00009   -0.00124    3.23816
  3 O    -2.33977   -0.00033   -1.01790
  4 O     2.33951   -0.00033   -1.01786
  5 O    -0.00016   -0.00498    0.67374
  6 O    -0.00034    0.00372   -1.94719
  7 Ti    0.00356    0.00255    2.35748
  8 Ti   -0.00217    0.08502   -0.26871
  9 O    -0.65954    0.00311   -0.08201
 10 O     0.65354    0.00999   -0.09339
 11 O    -0.01017    0.02177   -1.24351
 12 O     0.00024    0.00217    0.00612
 13 Ti   -0.00154   -0.00437   -0.01638
 14 Ti   -0.00079   -0.02504    0.02143
 15 O    -0.00129   -0.02264   -0.00001
 16 O     0.00622   -0.01062   -0.01042
 17 O     0.01047    0.00441    0.02542
 18 O     0.01307   -0.01197   -0.01313
 19 Ti    0.00680   -0.00565    0.02419
 20 Ti   -0.00786    0.00689   -0.24691
 21 O    -0.04792    0.04219    0.06355
 22 O     0.05062    0.04358    0.04310
 23 O    -0.01013   -0.00119   -0.01387
 24 O     0.00001    0.00206    1.98122
 25 Ti    0.00001   -0.00668   -3.00349
 26 Ti    0.00011   -0.00026    3.23653
 27 O    -2.33915    0.00081   -1.01736
 28 O     2.33888    0.00085   -1.01738
 29 O    -0.00082    0.00866    0.68342
 30 O    -0.00033    0.00417   -1.94591
 31 Ti    0.00233    0.01292    2.37915
 32 Ti   -0.00422   -0.02428   -0.25424
 33 O    -0.70161    0.02514   -0.05195
 34 O     0.69815    0.02193   -0.05875
 35 O    -0.01111    0.03598   -1.23860
 36 O     0.00077   -0.01654    0.00794
 37 Ti    0.00240    0.00717   -0.01974
 38 Ti    0.00009   -0.00077    0.00488
 39 O     0.00857   -0.00391    0.00283
 40 O     0.00186   -0.00075    0.00262
 41 O    -0.00419   -0.01733    0.01838
 42 O    -0.00121   -0.00630   -0.01313
 43 Ti    0.00757   -0.00004    0.02946
 44 Ti   -0.08257    0.01594    0.14305
 45 O    -0.05582   -0.03907    0.08683
 46 O     0.05427   -0.04342    0.01861
 47 O    -0.02666    0.00974   -0.02041
 48 O     0.00006   -0.00052    1.98353
 49 Ti   -0.00014   -0.00079   -3.00999
 50 Ti    0.00012    0.00218    3.23769
 51 O    -2.33866   -0.00035   -1.01713
 52 O     2.33838   -0.00030   -1.01704
 53 O    -0.00135    0.01592    0.69829
 54 O    -0.00039   -0.00041   -1.94673
 55 Ti    0.00561   -0.00945    2.37878
 56 Ti   -0.00530   -0.05418   -0.29996
 57 O    -0.70964    0.02987   -0.04053
 58 O     0.70277    0.02711   -0.05520
 59 O    -0.00858    0.04719   -1.24775
 60 O     0.00585   -0.00918    0.00012
 61 Ti   -0.00332   -0.01034   -0.02263
 62 Ti   -0.00451    0.00474    0.01580
 63 O     0.00022   -0.01503    0.00652
 64 O     0.00290    0.00220   -0.00475
 65 O     0.01270   -0.00848    0.01834
 66 O     0.00197    0.00090   -0.03086
 67 Ti    0.00161    0.01686    0.03992
 68 Ti    0.01342   -0.02982    0.00844
 69 O    -0.02962   -0.00692    0.01405
 70 O     0.02321   -0.00075   -0.04336
 71 O     0.00366   -0.03194   -0.02454
 72 N    -0.82379   -0.29211    0.13464
 73 N     0.87984    0.21136    0.00256
 74 O     0.11290   -0.02668   -0.23928

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.918126    3.615431   26.719904    ( 0.0000,  0.0000,  0.0000)
  73 N      3.957563    3.946407   26.592715    ( 0.0000,  0.0000,  0.0000)
  74 O      3.194162    4.558322   23.633998    ( 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  00:03:08  -3.79   +inf  -616.700189    3      1      
iter:   2  00:05:48  -4.41  -4.42  -616.699865    2      1      
iter:   3  00:08:28  -4.73  -4.45  -616.700143    2      1      
iter:   4  00:11:07  -4.95  -4.55  -616.700097    2      1      
iter:   5  00:13:49  -5.08  -4.56  -616.700397    3      1      
iter:   6  00:16:23  -5.18  -4.68  -616.700243    3      1      
iter:   7  00:19:02  -5.40  -4.92  -616.700176    3      1      
iter:   8  00:21:40  -5.75  -4.94  -616.700191    2      1      
iter:   9  00:24:18  -5.95  -5.14  -616.700225    2      1      
iter:  10  00:26:58  -6.25  -5.27  -616.700177    2      1      
iter:  11  00:29:37  -6.47  -5.21  -616.700215    2      1      
iter:  12  00:32:16  -6.69  -5.35  -616.700199    2      1      
iter:  13  00:34:54  -6.95  -5.36  -616.700214    2      1      
iter:  14  00:37:34  -7.18  -5.72  -616.700205    2      1      
iter:  15  00:40:13  -7.40  -5.70  -616.700217    2      1      

Converged after 15 iterations.

Dipole moment: (-48.235219, -51.096346, -0.937984) |e|*Ang

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

Kinetic:       +668.388106
Potential:     -827.839238
External:        +0.000000
XC:            -488.611304
Entropy (-ST):   -0.516912
Local:          +31.620675
--------------------------
Free energy:   -616.958673
Extrapolated:  -616.700217

Fermi level: -7.62148

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79460    0.18879
  0   295     -7.67011    0.13761
  0   296     -7.49425    0.04864
  0   297     -6.46968    0.00000

  1   294     -7.77794    0.36756
  1   295     -7.74987    0.34806
  1   296     -7.55139    0.14739
  1   297     -6.24188    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98126
  1 Ti   -0.00010    0.00524   -3.01770
  2 Ti    0.00009   -0.00124    3.23749
  3 O    -2.33973   -0.00033   -1.01833
  4 O     2.33947   -0.00033   -1.01830
  5 O    -0.00016   -0.00497    0.67387
  6 O    -0.00034    0.00373   -1.94703
  7 Ti    0.00355    0.00253    2.35734
  8 Ti   -0.00216    0.08499   -0.26907
  9 O    -0.65957    0.00311   -0.08196
 10 O     0.65357    0.00998   -0.09334
 11 O    -0.01017    0.02176   -1.24361
 12 O     0.00023    0.00212    0.00615
 13 Ti   -0.00143   -0.00434   -0.01660
 14 Ti   -0.00085   -0.02526    0.02145
 15 O    -0.00136   -0.02261    0.00007
 16 O     0.00628   -0.01058   -0.01041
 17 O     0.01048    0.00451    0.02521
 18 O     0.01306   -0.01194   -0.01306
 19 Ti    0.00646   -0.00549    0.02601
 20 Ti   -0.00764    0.00584   -0.24503
 21 O    -0.04834    0.04229    0.06532
 22 O     0.05078    0.04365    0.04492
 23 O    -0.01037   -0.00089   -0.01254
 24 O     0.00002    0.00206    1.98052
 25 Ti    0.00001   -0.00667   -3.00412
 26 Ti    0.00011   -0.00026    3.23587
 27 O    -2.33910    0.00081   -1.01779
 28 O     2.33883    0.00085   -1.01782
 29 O    -0.00082    0.00867    0.68356
 30 O    -0.00033    0.00417   -1.94575
 31 Ti    0.00233    0.01292    2.37894
 32 Ti   -0.00422   -0.02428   -0.25469
 33 O    -0.70163    0.02515   -0.05193
 34 O     0.69817    0.02194   -0.05874
 35 O    -0.01112    0.03598   -1.23870
 36 O     0.00077   -0.01654    0.00793
 37 Ti    0.00236    0.00692   -0.01996
 38 Ti    0.00007   -0.00084    0.00463
 39 O     0.00859   -0.00394    0.00292
 40 O     0.00188   -0.00083    0.00270
 41 O    -0.00401   -0.01737    0.01874
 42 O    -0.00137   -0.00633   -0.01305
 43 Ti    0.00661   -0.00067    0.03160
 44 Ti   -0.07205    0.01435    0.16199
 45 O    -0.05637   -0.03741    0.08647
 46 O     0.05561   -0.04173    0.02341
 47 O    -0.02517    0.00962   -0.01894
 48 O     0.00006   -0.00051    1.98282
 49 Ti   -0.00014   -0.00080   -3.01062
 50 Ti    0.00012    0.00218    3.23703
 51 O    -2.33861   -0.00035   -1.01756
 52 O     2.33833   -0.00030   -1.01747
 53 O    -0.00135    0.01592    0.69842
 54 O    -0.00039   -0.00042   -1.94657
 55 Ti    0.00561   -0.00943    2.37856
 56 Ti   -0.00529   -0.05415   -0.30033
 57 O    -0.70966    0.02986   -0.04052
 58 O     0.70278    0.02710   -0.05519
 59 O    -0.00858    0.04719   -1.24783
 60 O     0.00585   -0.00913    0.00012
 61 Ti   -0.00338   -0.01010   -0.02288
 62 Ti   -0.00457    0.00503    0.01582
 63 O     0.00024   -0.01503    0.00657
 64 O     0.00291    0.00225   -0.00469
 65 O     0.01275   -0.00855    0.01820
 66 O     0.00188    0.00090   -0.03097
 67 Ti    0.00102    0.01738    0.04166
 68 Ti    0.01320   -0.02861    0.00982
 69 O    -0.03012   -0.00873    0.01414
 70 O     0.02490   -0.00249   -0.03800
 71 O     0.00331   -0.03199   -0.02327
 72 N    -0.87650   -0.31122    0.13827
 73 N     0.92387    0.22190   -0.01221
 74 O     0.08576   -0.02602   -0.26538

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.917705    3.615015   26.719996    ( 0.0000,  0.0000,  0.0000)
  73 N      3.959249    3.943310   26.594388    ( 0.0000,  0.0000,  0.0000)
  74 O      3.200042    4.557691   23.634232    ( 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  01:10:41  -3.82   +inf  -616.701247    4      1      
iter:   2  01:13:20  -4.35  -3.72  -616.708519    3      1      
iter:   3  01:15:59  -4.73  -3.55  -616.701787    3      1      
iter:   4  01:18:37  -4.98  -4.40  -616.702239    2      1      
iter:   5  01:21:19  -4.98  -4.39  -616.701748    3      1      
iter:   6  01:23:53  -5.06  -4.62  -616.701993    3      1      
iter:   7  01:26:31  -5.31  -4.69  -616.701985    3      1      
iter:   8  01:29:10  -5.54  -4.83  -616.701951    3      1      
iter:   9  01:31:49  -5.90  -4.88  -616.701911    2      1      
iter:  10  01:34:29  -6.05  -5.03  -616.701898    3      1      
iter:  11  01:37:07  -6.42  -5.08  -616.701936    2      1      
iter:  12  01:39:47  -6.60  -5.19  -616.701888    2      1      
iter:  13  01:42:26  -6.80  -5.25  -616.701958    2      1      
iter:  14  01:45:06  -7.11  -5.34  -616.701928    2      1      
iter:  15  01:47:44  -7.25  -5.48  -616.701909    2      1      
iter:  16  01:50:23  -7.40  -5.65  -616.701916    2      1      

Converged after 16 iterations.

Dipole moment: (-48.236383, -51.096326, -0.938251) |e|*Ang

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

Kinetic:       +668.229998
Potential:     -827.714372
External:        +0.000000
XC:            -488.578847
Entropy (-ST):   -0.516894
Local:          +31.619753
--------------------------
Free energy:   -616.960363
Extrapolated:  -616.701916

Fermi level: -7.62162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79476    0.18880
  0   295     -7.67023    0.13760
  0   296     -7.49436    0.04863
  0   297     -6.46983    0.00000

  1   294     -7.77807    0.36756
  1   295     -7.75003    0.34806
  1   296     -7.55150    0.14736
  1   297     -6.24203    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98171
  1 Ti   -0.00010    0.00524   -3.01747
  2 Ti    0.00009   -0.00124    3.23786
  3 O    -2.33974   -0.00033   -1.01815
  4 O     2.33948   -0.00033   -1.01811
  5 O    -0.00016   -0.00497    0.67378
  6 O    -0.00034    0.00373   -1.94708
  7 Ti    0.00355    0.00256    2.35745
  8 Ti   -0.00215    0.08499   -0.26890
  9 O    -0.65955    0.00311   -0.08197
 10 O     0.65355    0.00999   -0.09334
 11 O    -0.01017    0.02176   -1.24354
 12 O     0.00023    0.00213    0.00613
 13 Ti   -0.00132   -0.00439   -0.01651
 14 Ti   -0.00091   -0.02522    0.02141
 15 O    -0.00134   -0.02259    0.00008
 16 O     0.00624   -0.01056   -0.01046
 17 O     0.01049    0.00448    0.02540
 18 O     0.01303   -0.01194   -0.01307
 19 Ti    0.00645   -0.00570    0.02512
 20 Ti   -0.00755    0.00592   -0.24592
 21 O    -0.04837    0.04229    0.06449
 22 O     0.05050    0.04361    0.04419
 23 O    -0.01020   -0.00086   -0.01355
 24 O     0.00002    0.00206    1.98097
 25 Ti    0.00001   -0.00668   -3.00389
 26 Ti    0.00011   -0.00026    3.23623
 27 O    -2.33911    0.00081   -1.01761
 28 O     2.33884    0.00085   -1.01763
 29 O    -0.00082    0.00866    0.68345
 30 O    -0.00033    0.00417   -1.94580
 31 Ti    0.00233    0.01289    2.37906
 32 Ti   -0.00422   -0.02429   -0.25450
 33 O    -0.70161    0.02515   -0.05193
 34 O     0.69815    0.02194   -0.05873
 35 O    -0.01113    0.03597   -1.23864
 36 O     0.00077   -0.01656    0.00792
 37 Ti    0.00230    0.00709   -0.01990
 38 Ti    0.00013   -0.00077    0.00478
 39 O     0.00857   -0.00389    0.00293
 40 O     0.00193   -0.00084    0.00270
 41 O    -0.00393   -0.01740    0.01842
 42 O    -0.00127   -0.00639   -0.01300
 43 Ti    0.00677   -0.00012    0.03100
 44 Ti   -0.06749    0.01387    0.16281
 45 O    -0.05587   -0.03780    0.08270
 46 O     0.05539   -0.04118    0.02542
 47 O    -0.02214    0.00969   -0.01934
 48 O     0.00006   -0.00052    1.98326
 49 Ti   -0.00014   -0.00079   -3.01040
 50 Ti    0.00012    0.00218    3.23739
 51 O    -2.33862   -0.00035   -1.01738
 52 O     2.33834   -0.00030   -1.01729
 53 O    -0.00135    0.01592    0.69833
 54 O    -0.00039   -0.00042   -1.94662
 55 Ti    0.00561   -0.00943    2.37868
 56 Ti   -0.00528   -0.05414   -0.30015
 57 O    -0.70964    0.02986   -0.04052
 58 O     0.70277    0.02711   -0.05519
 59 O    -0.00858    0.04719   -1.24779
 60 O     0.00585   -0.00912    0.00011
 61 Ti   -0.00346   -0.01020   -0.02273
 62 Ti   -0.00462    0.00493    0.01600
 63 O     0.00022   -0.01511    0.00659
 64 O     0.00297    0.00223   -0.00469
 65 O     0.01280   -0.00851    0.01830
 66 O     0.00179    0.00095   -0.03102
 67 Ti    0.00166    0.01705    0.04117
 68 Ti    0.01281   -0.02896    0.00898
 69 O    -0.02983   -0.00838    0.01123
 70 O     0.02517   -0.00301   -0.03480
 71 O     0.00342   -0.03210   -0.02411
 72 N    -0.73642   -0.26235    0.11935
 73 N     0.77723    0.18087   -0.00421
 74 O     0.07356   -0.02704   -0.26946

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.917367    3.614725   26.719967    ( 0.0000,  0.0000,  0.0000)
  73 N      3.960731    3.940198   26.595865    ( 0.0000,  0.0000,  0.0000)
  74 O      3.205812    4.557063   23.633863    ( 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  02:05:18  -3.84   +inf  -616.702833    3      1      
iter:   2  02:08:00  -4.45  -4.10  -616.705306    3      1      
iter:   3  02:10:34  -4.77  -3.96  -616.703384    3      1      
iter:   4  02:13:13  -4.99  -4.51  -616.703578    2      1      
iter:   5  02:15:53  -5.08  -4.48  -616.703292    3      1      
iter:   6  02:18:31  -5.15  -4.71  -616.703229    3      1      
iter:   7  02:21:10  -5.33  -4.78  -616.703362    3      1      
iter:   8  02:23:50  -5.64  -4.84  -616.703390    2      1      
iter:   9  02:26:29  -5.91  -5.00  -616.703388    2      1      
iter:  10  02:29:10  -6.17  -5.04  -616.703363    2      1      
iter:  11  02:31:49  -6.34  -5.23  -616.703290    2      1      
iter:  12  02:34:29  -6.70  -5.26  -616.703408    2      1      
iter:  13  02:37:08  -6.89  -5.19  -616.703320    2      1      
iter:  14  02:39:47  -7.11  -5.41  -616.703334    2      1      
iter:  15  02:42:32  -7.44  -5.66  -616.703338    2      1      

Converged after 15 iterations.

Dipole moment: (-48.237667, -51.096264, -0.938541) |e|*Ang

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

Kinetic:       +668.153162
Potential:     -827.652767
External:        +0.000000
XC:            -488.563995
Entropy (-ST):   -0.516824
Local:          +31.618673
--------------------------
Free energy:   -616.961750
Extrapolated:  -616.703338

Fermi level: -7.62186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79499    0.18880
  0   295     -7.67029    0.13750
  0   296     -7.49449    0.04858
  0   297     -6.47007    0.00000

  1   294     -7.77820    0.36748
  1   295     -7.75022    0.34803
  1   296     -7.55163    0.14724
  1   297     -6.24227    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98174
  1 Ti   -0.00010    0.00524   -3.01745
  2 Ti    0.00009   -0.00124    3.23790
  3 O    -2.33973   -0.00033   -1.01810
  4 O     2.33947   -0.00033   -1.01807
  5 O    -0.00016   -0.00497    0.67379
  6 O    -0.00034    0.00373   -1.94709
  7 Ti    0.00354    0.00254    2.35745
  8 Ti   -0.00215    0.08500   -0.26884
  9 O    -0.65955    0.00311   -0.08198
 10 O     0.65355    0.00998   -0.09335
 11 O    -0.01016    0.02177   -1.24357
 12 O     0.00022    0.00215    0.00599
 13 Ti   -0.00124   -0.00442   -0.01632
 14 Ti   -0.00093   -0.02526    0.02145
 15 O    -0.00138   -0.02257    0.00008
 16 O     0.00628   -0.01053   -0.01053
 17 O     0.01050    0.00445    0.02502
 18 O     0.01302   -0.01199   -0.01332
 19 Ti    0.00619   -0.00573    0.02481
 20 Ti   -0.00741    0.00722   -0.24542
 21 O    -0.04828    0.04230    0.06445
 22 O     0.05015    0.04358    0.04417
 23 O    -0.01037   -0.00108   -0.01357
 24 O     0.00002    0.00206    1.98100
 25 Ti    0.00001   -0.00667   -3.00387
 26 Ti    0.00011   -0.00026    3.23627
 27 O    -2.33910    0.00081   -1.01756
 28 O     2.33883    0.00085   -1.01758
 29 O    -0.00082    0.00866    0.68347
 30 O    -0.00033    0.00417   -1.94581
 31 Ti    0.00234    0.01291    2.37905
 32 Ti   -0.00422   -0.02428   -0.25442
 33 O    -0.70162    0.02515   -0.05194
 34 O     0.69815    0.02194   -0.05874
 35 O    -0.01113    0.03598   -1.23867
 36 O     0.00076   -0.01656    0.00772
 37 Ti    0.00221    0.00721   -0.01960
 38 Ti    0.00018   -0.00075    0.00475
 39 O     0.00856   -0.00385    0.00292
 40 O     0.00200   -0.00085    0.00268
 41 O    -0.00383   -0.01743    0.01781
 42 O    -0.00132   -0.00638   -0.01320
 43 Ti    0.00610   -0.00010    0.03068
 44 Ti   -0.05874    0.01222    0.14949
 45 O    -0.05451   -0.03940    0.07945
 46 O     0.05474   -0.04251    0.02710
 47 O    -0.02051    0.00974   -0.01986
 48 O     0.00006   -0.00052    1.98330
 49 Ti   -0.00014   -0.00079   -3.01037
 50 Ti    0.00012    0.00218    3.23743
 51 O    -2.33862   -0.00035   -1.01733
 52 O     2.33834   -0.00030   -1.01724
 53 O    -0.00135    0.01592    0.69834
 54 O    -0.00039   -0.00042   -1.94663
 55 Ti    0.00561   -0.00943    2.37868
 56 Ti   -0.00528   -0.05416   -0.30009
 57 O    -0.70965    0.02986   -0.04053
 58 O     0.70277    0.02710   -0.05519
 59 O    -0.00857    0.04718   -1.24781
 60 O     0.00585   -0.00915   -0.00005
 61 Ti   -0.00357   -0.01027   -0.02240
 62 Ti   -0.00464    0.00494    0.01613
 63 O     0.00022   -0.01516    0.00657
 64 O     0.00303    0.00223   -0.00472
 65 O     0.01283   -0.00848    0.01790
 66 O     0.00171    0.00104   -0.03133
 67 Ti    0.00143    0.01703    0.04066
 68 Ti    0.01248   -0.03022    0.00919
 69 O    -0.02842   -0.00681    0.00851
 70 O     0.02475   -0.00156   -0.03241
 71 O     0.00317   -0.03186   -0.02411
 72 N    -0.63683   -0.23133    0.10803
 73 N     0.67844    0.15395   -0.00030
 74 O     0.07212   -0.02416   -0.25247

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.916883    3.614434   26.719870    ( 0.0000,  0.0000,  0.0000)
  73 N      3.962351    3.937107   26.597157    ( 0.0000,  0.0000,  0.0000)
  74 O      3.211733    4.556478   23.633154    ( 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  02:59:47  -3.83   +inf  -616.704517    4      1      
iter:   2  03:02:27  -4.42  -4.01  -616.707163    3      1      
iter:   3  03:05:07  -4.76  -3.90  -616.704946    3      1      
iter:   4  03:07:45  -4.98  -4.44  -616.705243    2      1      
iter:   5  03:10:25  -5.06  -4.39  -616.704857    3      1      
iter:   6  03:13:08  -5.13  -4.64  -616.704737    3      1      
iter:   7  03:15:43  -5.27  -4.72  -616.704873    3      1      
iter:   8  03:18:22  -5.63  -4.76  -616.704878    2      1      
iter:   9  03:21:01  -5.84  -4.96  -616.704879    2      1      
iter:  10  03:23:40  -6.10  -4.99  -616.704865    2      1      
iter:  11  03:26:20  -6.34  -5.06  -616.704866    2      1      
iter:  12  03:29:00  -6.54  -5.27  -616.704837    3      1      
iter:  13  03:31:38  -6.75  -5.37  -616.704892    2      1      
iter:  14  03:34:17  -7.01  -5.36  -616.704901    2      1      
iter:  15  03:36:56  -7.21  -5.31  -616.704866    2      1      
iter:  16  03:39:35  -7.43  -5.43  -616.704866    2      1      

Converged after 16 iterations.

Dipole moment: (-48.238887, -51.096309, -0.938970) |e|*Ang

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

Kinetic:       +668.058199
Potential:     -827.577561
External:        +0.000000
XC:            -488.544691
Entropy (-ST):   -0.516719
Local:          +31.617546
--------------------------
Free energy:   -616.963226
Extrapolated:  -616.704866

Fermi level: -7.62230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79542    0.18879
  0   295     -7.67049    0.13737
  0   296     -7.49476    0.04852
  0   297     -6.47048    0.00000

  1   294     -7.77849    0.36739
  1   295     -7.75057    0.34796
  1   296     -7.55190    0.14707
  1   297     -6.24268    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98177
  1 Ti   -0.00010    0.00524   -3.01711
  2 Ti    0.00009   -0.00123    3.23814
  3 O    -2.33972   -0.00033   -1.01794
  4 O     2.33946   -0.00033   -1.01790
  5 O    -0.00016   -0.00497    0.67374
  6 O    -0.00034    0.00373   -1.94717
  7 Ti    0.00354    0.00255    2.35724
  8 Ti   -0.00214    0.08502   -0.26898
  9 O    -0.65956    0.00311   -0.08206
 10 O     0.65356    0.00998   -0.09343
 11 O    -0.01016    0.02177   -1.24363
 12 O     0.00022    0.00215    0.00588
 13 Ti   -0.00110   -0.00446   -0.01582
 14 Ti   -0.00104   -0.02533    0.02187
 15 O    -0.00142   -0.02255    0.00019
 16 O     0.00630   -0.01050   -0.01044
 17 O     0.01059    0.00434    0.02446
 18 O     0.01287   -0.01211   -0.01350
 19 Ti    0.00577   -0.00583    0.02385
 20 Ti   -0.00684    0.00900   -0.24504
 21 O    -0.04788    0.04233    0.06414
 22 O     0.04946    0.04358    0.04401
 23 O    -0.01048   -0.00138   -0.01344
 24 O     0.00002    0.00206    1.98104
 25 Ti    0.00001   -0.00667   -3.00352
 26 Ti    0.00011   -0.00026    3.23652
 27 O    -2.33909    0.00081   -1.01739
 28 O     2.33882    0.00085   -1.01742
 29 O    -0.00082    0.00866    0.68340
 30 O    -0.00033    0.00417   -1.94589
 31 Ti    0.00234    0.01294    2.37885
 32 Ti   -0.00421   -0.02428   -0.25454
 33 O    -0.70163    0.02515   -0.05202
 34 O     0.69816    0.02194   -0.05882
 35 O    -0.01113    0.03598   -1.23870
 36 O     0.00078   -0.01656    0.00752
 37 Ti    0.00223    0.00735   -0.01897
 38 Ti    0.00011   -0.00074    0.00498
 39 O     0.00849   -0.00381    0.00299
 40 O     0.00208   -0.00086    0.00281
 41 O    -0.00355   -0.01746    0.01695
 42 O    -0.00154   -0.00641   -0.01349
 43 Ti    0.00525   -0.00010    0.02976
 44 Ti   -0.05129    0.01068    0.12489
 45 O    -0.05221   -0.04224    0.07496
 46 O     0.05320   -0.04469    0.02822
 47 O    -0.01795    0.00982   -0.02039
 48 O     0.00006   -0.00051    1.98333
 49 Ti   -0.00014   -0.00080   -3.01002
 50 Ti    0.00012    0.00218    3.23767
 51 O    -2.33860   -0.00035   -1.01717
 52 O     2.33832   -0.00030   -1.01708
 53 O    -0.00136    0.01592    0.69829
 54 O    -0.00039   -0.00042   -1.94671
 55 Ti    0.00562   -0.00946    2.37848
 56 Ti   -0.00527   -0.05418   -0.30023
 57 O    -0.70966    0.02986   -0.04061
 58 O     0.70278    0.02711   -0.05527
 59 O    -0.00856    0.04718   -1.24787
 60 O     0.00584   -0.00913   -0.00016
 61 Ti   -0.00359   -0.01036   -0.02172
 62 Ti   -0.00473    0.00498    0.01667
 63 O     0.00016   -0.01522    0.00661
 64 O     0.00312    0.00222   -0.00459
 65 O     0.01295   -0.00836    0.01727
 66 O     0.00150    0.00121   -0.03159
 67 Ti    0.00102    0.01705    0.03968
 68 Ti    0.01258   -0.03202    0.00942
 69 O    -0.02610   -0.00401    0.00458
 70 O     0.02351    0.00075   -0.03047
 71 O     0.00298   -0.03148   -0.02386
 72 N    -0.49304   -0.18283    0.09403
 73 N     0.52967    0.13177    0.00822
 74 O     0.05257   -0.01854   -0.21261

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.916541    3.614250   26.719705    ( 0.0000,  0.0000,  0.0000)
  73 N      3.963768    3.934130   26.598300    ( 0.0000,  0.0000,  0.0000)
  74 O      3.217581    4.555967   23.632561    ( 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  -3.84   +inf  -616.705785    3      1      
iter:   2  04:02:17  -4.46  -4.26  -616.706771    3      1      
iter:   3  04:04:57  -4.78  -4.22  -616.705974    2      1      
iter:   4  04:07:36  -5.00  -4.56  -616.706172    2      1      
iter:   5  04:10:14  -5.11  -4.51  -616.705932    3      1      
iter:   6  04:12:54  -5.16  -4.70  -616.705824    3      1      
iter:   7  04:15:34  -5.35  -4.83  -616.705962    3      1      
iter:   8  04:18:14  -5.71  -4.93  -616.706012    2      1      
iter:   9  04:20:50  -5.94  -4.97  -616.705974    2      1      
iter:  10  04:23:30  -6.17  -5.11  -616.705960    2      1      
iter:  11  04:26:11  -6.35  -5.17  -616.705913    3      1      
iter:  12  04:28:50  -6.63  -5.31  -616.705974    2      1      
iter:  13  04:31:30  -6.88  -5.47  -616.705966    2      1      
iter:  14  04:34:10  -7.03  -5.49  -616.705940    2      1      
iter:  15  04:36:49  -7.26  -5.40  -616.705945    2      1      
iter:  16  04:39:29  -7.32  -5.45  -616.705946    2      1      
iter:  17  04:42:09  -7.56  -5.34  -616.705939    2      1      

Converged after 17 iterations.

Dipole moment: (-48.240045, -51.096264, -0.939525) |e|*Ang

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

Kinetic:       +667.992755
Potential:     -827.524220
External:        +0.000000
XC:            -488.532879
Entropy (-ST):   -0.516680
Local:          +31.616745
--------------------------
Free energy:   -616.964279
Extrapolated:  -616.705939

Fermi level: -7.62284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79589    0.18877
  0   295     -7.67076    0.13724
  0   296     -7.49519    0.04847
  0   297     -6.47095    0.00000

  1   294     -7.77884    0.36726
  1   295     -7.75107    0.34793
  1   296     -7.55232    0.14696
  1   297     -6.24315    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98160
  1 Ti   -0.00009    0.00524   -3.01715
  2 Ti    0.00009   -0.00123    3.23816
  3 O    -2.33969   -0.00033   -1.01802
  4 O     2.33943   -0.00033   -1.01798
  5 O    -0.00016   -0.00497    0.67367
  6 O    -0.00034    0.00372   -1.94717
  7 Ti    0.00353    0.00256    2.35727
  8 Ti   -0.00214    0.08504   -0.26892
  9 O    -0.65950    0.00311   -0.08201
 10 O     0.65351    0.00998   -0.09337
 11 O    -0.01015    0.02177   -1.24351
 12 O     0.00022    0.00214    0.00575
 13 Ti   -0.00102   -0.00447   -0.01598
 14 Ti   -0.00104   -0.02530    0.02147
 15 O    -0.00153   -0.02253    0.00006
 16 O     0.00640   -0.01047   -0.01066
 17 O     0.01054    0.00428    0.02382
 18 O     0.01291   -0.01224   -0.01384
 19 Ti    0.00575   -0.00586    0.02462
 20 Ti   -0.00702    0.01033   -0.24376
 21 O    -0.04749    0.04239    0.06454
 22 O     0.04880    0.04359    0.04440
 23 O    -0.01047   -0.00159   -0.01316
 24 O     0.00002    0.00206    1.98086
 25 Ti    0.00001   -0.00667   -3.00356
 26 Ti    0.00011   -0.00026    3.23655
 27 O    -2.33906    0.00081   -1.01747
 28 O     2.33879    0.00085   -1.01750
 29 O    -0.00082    0.00866    0.68331
 30 O    -0.00033    0.00417   -1.94589
 31 Ti    0.00235    0.01297    2.37891
 32 Ti   -0.00422   -0.02429   -0.25443
 33 O    -0.70158    0.02514   -0.05195
 34 O     0.69811    0.02193   -0.05874
 35 O    -0.01113    0.03597   -1.23857
 36 O     0.00076   -0.01658    0.00733
 37 Ti    0.00211    0.00750   -0.01904
 38 Ti    0.00021   -0.00072    0.00448
 39 O     0.00837   -0.00376    0.00283
 40 O     0.00225   -0.00086    0.00262
 41 O    -0.00355   -0.01749    0.01615
 42 O    -0.00152   -0.00643   -0.01371
 43 Ti    0.00514    0.00067    0.03104
 44 Ti   -0.04248    0.00920    0.10666
 45 O    -0.05012   -0.04458    0.07177
 46 O     0.05171   -0.04667    0.03014
 47 O    -0.01607    0.00979   -0.02007
 48 O     0.00006   -0.00051    1.98316
 49 Ti   -0.00014   -0.00080   -3.01006
 50 Ti    0.00012    0.00217    3.23769
 51 O    -2.33857   -0.00035   -1.01725
 52 O     2.33829   -0.00030   -1.01716
 53 O    -0.00136    0.01592    0.69822
 54 O    -0.00039   -0.00041   -1.94671
 55 Ti    0.00563   -0.00950    2.37853
 56 Ti   -0.00527   -0.05419   -0.30017
 57 O    -0.70960    0.02987   -0.04054
 58 O     0.70272    0.02711   -0.05520
 59 O    -0.00856    0.04718   -1.24776
 60 O     0.00583   -0.00911   -0.00030
 61 Ti   -0.00374   -0.01049   -0.02174
 62 Ti   -0.00472    0.00495    0.01639
 63 O     0.00004   -0.01529    0.00646
 64 O     0.00329    0.00220   -0.00479
 65 O     0.01292   -0.00830    0.01659
 66 O     0.00150    0.00139   -0.03201
 67 Ti    0.00142    0.01629    0.04076
 68 Ti    0.01187   -0.03343    0.01053
 69 O    -0.02399   -0.00168    0.00182
 70 O     0.02223    0.00286   -0.02794
 71 O     0.00295   -0.03119   -0.02357
 72 N    -0.39672   -0.15187    0.08229
 73 N     0.44172    0.09142    0.02425
 74 O     0.03399   -0.01143   -0.18141

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.916278    3.614195   26.719385    ( 0.0000,  0.0000,  0.0000)
  73 N      3.965117    3.931043   26.599298    ( 0.0000,  0.0000,  0.0000)
  74 O      3.223239    4.555603   23.632086    ( 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  -3.85   +inf  -616.707803    3      1      
iter:   2  04:56:50  -4.46  -4.19  -616.705342    3      1      
iter:   3  04:59:27  -4.78  -4.05  -616.706954    2      1      
iter:   4  05:02:08  -5.01  -4.48  -616.706952    2      1      
iter:   5  05:04:48  -5.11  -4.52  -616.706788    3      1      
iter:   6  05:07:27  -5.22  -4.77  -616.706696    3      1      
iter:   7  05:10:06  -5.37  -4.82  -616.706817    3      1      
iter:   8  05:12:46  -5.65  -4.89  -616.706617    2      1      
iter:   9  05:15:25  -5.95  -4.86  -616.706763    2      1      
iter:  10  05:18:05  -6.22  -5.09  -616.706758    2      1      
iter:  11  05:20:44  -6.40  -5.13  -616.706775    2      1      
iter:  12  05:23:23  -6.54  -5.28  -616.706780    3      1      
iter:  13  05:26:03  -6.81  -5.43  -616.706774    2      1      
iter:  14  05:28:41  -6.82  -5.44  -616.706752    2      1      
iter:  15  05:31:20  -7.22  -5.25  -616.706751    2      1      
iter:  16  05:34:00  -7.34  -5.34  -616.706763    2      1      
iter:  17  05:36:45  -7.55  -5.48  -616.706781    2      1      

Converged after 17 iterations.

Dipole moment: (-48.241146, -51.096271, -0.939370) |e|*Ang

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

Kinetic:       +667.944322
Potential:     -827.483824
External:        +0.000000
XC:            -488.524604
Entropy (-ST):   -0.516548
Local:          +31.615598
--------------------------
Free energy:   -616.965055
Extrapolated:  -616.706781

Fermi level: -7.62267

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79580    0.18880
  0   295     -7.67035    0.13711
  0   296     -7.49487    0.04842
  0   297     -6.47086    0.00000

  1   294     -7.77852    0.36718
  1   295     -7.75079    0.34785
  1   296     -7.55199    0.14681
  1   297     -6.24306    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98166
  1 Ti   -0.00009    0.00524   -3.01736
  2 Ti    0.00009   -0.00123    3.23785
  3 O    -2.33972   -0.00033   -1.01812
  4 O     2.33947   -0.00033   -1.01808
  5 O    -0.00016   -0.00497    0.67372
  6 O    -0.00034    0.00372   -1.94712
  7 Ti    0.00352    0.00255    2.35742
  8 Ti   -0.00213    0.08504   -0.26868
  9 O    -0.65949    0.00311   -0.08197
 10 O     0.65350    0.00998   -0.09333
 11 O    -0.01015    0.02177   -1.24348
 12 O     0.00022    0.00216    0.00569
 13 Ti   -0.00093   -0.00449   -0.01573
 14 Ti   -0.00108   -0.02528    0.02153
 15 O    -0.00150   -0.02252    0.00010
 16 O     0.00636   -0.01046   -0.01069
 17 O     0.01057    0.00427    0.02330
 18 O     0.01289   -0.01225   -0.01419
 19 Ti    0.00569   -0.00582    0.02507
 20 Ti   -0.00689    0.01166   -0.24252
 21 O    -0.04762    0.04239    0.06515
 22 O     0.04868    0.04355    0.04506
 23 O    -0.01038   -0.00185   -0.01236
 24 O     0.00002    0.00206    1.98093
 25 Ti    0.00001   -0.00667   -3.00377
 26 Ti    0.00011   -0.00026    3.23623
 27 O    -2.33910    0.00081   -1.01757
 28 O     2.33883    0.00085   -1.01760
 29 O    -0.00082    0.00866    0.68336
 30 O    -0.00033    0.00417   -1.94585
 31 Ti    0.00235    0.01294    2.37905
 32 Ti   -0.00421   -0.02429   -0.25417
 33 O    -0.70157    0.02514   -0.05191
 34 O     0.69810    0.02193   -0.05871
 35 O    -0.01114    0.03597   -1.23856
 36 O     0.00076   -0.01658    0.00720
 37 Ti    0.00204    0.00763   -0.01857
 38 Ti    0.00027   -0.00072    0.00463
 39 O     0.00839   -0.00373    0.00289
 40 O     0.00227   -0.00089    0.00265
 41 O    -0.00341   -0.01751    0.01580
 42 O    -0.00140   -0.00642   -0.01407
 43 Ti    0.00513    0.00081    0.03135
 44 Ti   -0.03673    0.00830    0.09384
 45 O    -0.04931   -0.04617    0.06891
 46 O     0.05118   -0.04759    0.03276
 47 O    -0.01344    0.00983   -0.01930
 48 O     0.00006   -0.00051    1.98322
 49 Ti   -0.00014   -0.00079   -3.01027
 50 Ti    0.00012    0.00218    3.23738
 51 O    -2.33861   -0.00035   -1.01735
 52 O     2.33833   -0.00030   -1.01726
 53 O    -0.00136    0.01592    0.69827
 54 O    -0.00039   -0.00041   -1.94666
 55 Ti    0.00562   -0.00947    2.37867
 56 Ti   -0.00526   -0.05419   -0.29993
 57 O    -0.70960    0.02987   -0.04051
 58 O     0.70271    0.02712   -0.05517
 59 O    -0.00856    0.04719   -1.24773
 60 O     0.00584   -0.00912   -0.00038
 61 Ti   -0.00382   -0.01059   -0.02126
 62 Ti   -0.00476    0.00491    0.01650
 63 O     0.00006   -0.01533    0.00652
 64 O     0.00331    0.00222   -0.00475
 65 O     0.01298   -0.00830    0.01607
 66 O     0.00141    0.00144   -0.03241
 67 Ti    0.00175    0.01606    0.04105
 68 Ti    0.01162   -0.03472    0.01167
 69 O    -0.02311   -0.00012   -0.00074
 70 O     0.02184    0.00397   -0.02486
 71 O     0.00296   -0.03101   -0.02264
 72 N    -0.33106   -0.13114    0.07516
 73 N     0.38367    0.05172    0.03982
 74 O     0.02388   -0.00300   -0.15959

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.915842    3.614189   26.718909    ( 0.0000,  0.0000,  0.0000)
  73 N      3.966683    3.927681   26.600176    ( 0.0000,  0.0000,  0.0000)
  74 O      3.228770    4.555430   23.631505    ( 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  05:57:44  -3.83   +inf  -616.707027    3      1      
iter:   2  06:00:24  -4.42  -4.02  -616.710109    3      1      
iter:   3  06:03:03  -4.75  -3.87  -616.707628    3      1      
iter:   4  06:05:41  -4.98  -4.47  -616.707849    2      1      
iter:   5  06:08:21  -5.05  -4.46  -616.707576    3      1      
iter:   6  06:11:00  -5.12  -4.69  -616.707565    3      1      
iter:   7  06:13:40  -5.28  -4.78  -616.707692    3      1      
iter:   8  06:16:18  -5.56  -4.80  -616.707652    3      1      
iter:   9  06:18:56  -5.89  -4.98  -616.707631    2      1      
iter:  10  06:21:35  -6.11  -5.05  -616.707637    2      1      
iter:  11  06:24:13  -6.30  -5.14  -616.707528    2      1      
iter:  12  06:26:54  -6.62  -5.10  -616.707615    2      1      
iter:  13  06:29:33  -6.78  -5.28  -616.707580    2      1      
iter:  14  06:32:11  -6.99  -5.32  -616.707618    2      1      
iter:  15  06:34:50  -7.34  -5.61  -616.707622    2      1      
iter:  16  06:37:30  -7.55  -5.67  -616.707617    2      1      

Converged after 16 iterations.

Dipole moment: (-48.242368, -51.096281, -0.939384) |e|*Ang

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

Kinetic:       +667.868436
Potential:     -827.422751
External:        +0.000000
XC:            -488.509680
Entropy (-ST):   -0.516477
Local:          +31.614617
--------------------------
Free energy:   -616.965856
Extrapolated:  -616.707617

Fermi level: -7.62266

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79576    0.18879
  0   295     -7.67020    0.13704
  0   296     -7.49473    0.04837
  0   297     -6.47084    0.00000

  1   294     -7.77844    0.36713
  1   295     -7.75072    0.34780
  1   296     -7.55185    0.14668
  1   297     -6.24304    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98173
  1 Ti   -0.00009    0.00524   -3.01735
  2 Ti    0.00009   -0.00124    3.23785
  3 O    -2.33972   -0.00033   -1.01809
  4 O     2.33946   -0.00033   -1.01806
  5 O    -0.00016   -0.00497    0.67367
  6 O    -0.00034    0.00374   -1.94711
  7 Ti    0.00352    0.00254    2.35753
  8 Ti   -0.00212    0.08501   -0.26848
  9 O    -0.65948    0.00311   -0.08200
 10 O     0.65349    0.00998   -0.09336
 11 O    -0.01015    0.02177   -1.24353
 12 O     0.00021    0.00218    0.00548
 13 Ti   -0.00084   -0.00451   -0.01542
 14 Ti   -0.00112   -0.02528    0.02175
 15 O    -0.00157   -0.02251    0.00012
 16 O     0.00642   -0.01045   -0.01073
 17 O     0.01058    0.00417    0.02291
 18 O     0.01286   -0.01239   -0.01428
 19 Ti    0.00552   -0.00577    0.02425
 20 Ti   -0.00679    0.01294   -0.24254
 21 O    -0.04725    0.04240    0.06488
 22 O     0.04803    0.04353    0.04486
 23 O    -0.01047   -0.00213   -0.01276
 24 O     0.00002    0.00206    1.98099
 25 Ti    0.00001   -0.00668   -3.00377
 26 Ti    0.00011   -0.00026    3.23622
 27 O    -2.33909    0.00081   -1.01755
 28 O     2.33882    0.00085   -1.01758
 29 O    -0.00082    0.00866    0.68330
 30 O    -0.00033    0.00417   -1.94584
 31 Ti    0.00235    0.01289    2.37913
 32 Ti   -0.00421   -0.02428   -0.25395
 33 O    -0.70155    0.02514   -0.05196
 34 O     0.69808    0.02193   -0.05876
 35 O    -0.01115    0.03597   -1.23864
 36 O     0.00077   -0.01658    0.00693
 37 Ti    0.00198    0.00770   -0.01823
 38 Ti    0.00029   -0.00070    0.00484
 39 O     0.00831   -0.00370    0.00290
 40 O     0.00240   -0.00091    0.00264
 41 O    -0.00327   -0.01751    0.01495
 42 O    -0.00146   -0.00641   -0.01414
 43 Ti    0.00463    0.00114    0.03080
 44 Ti   -0.02907    0.00752    0.07625
 45 O    -0.04731   -0.04854    0.06538
 46 O     0.04975   -0.04963    0.03410
 47 O    -0.01156    0.00991   -0.01988
 48 O     0.00006   -0.00052    1.98329
 49 Ti   -0.00014   -0.00079   -3.01027
 50 Ti    0.00012    0.00218    3.23738
 51 O    -2.33860   -0.00035   -1.01733
 52 O     2.33832   -0.00030   -1.01724
 53 O    -0.00136    0.01592    0.69822
 54 O    -0.00039   -0.00042   -1.94665
 55 Ti    0.00562   -0.00941    2.37876
 56 Ti   -0.00525   -0.05418   -0.29972
 57 O    -0.70958    0.02987   -0.04055
 58 O     0.70270    0.02711   -0.05521
 59 O    -0.00856    0.04718   -1.24778
 60 O     0.00584   -0.00914   -0.00057
 61 Ti   -0.00388   -0.01063   -0.02091
 62 Ti   -0.00480    0.00489    0.01674
 63 O    -0.00002   -0.01536    0.00651
 64 O     0.00343    0.00223   -0.00477
 65 O     0.01303   -0.00820    0.01565
 66 O     0.00132    0.00159   -0.03253
 67 Ti    0.00154    0.01565    0.04040
 68 Ti    0.01137   -0.03601    0.01158
 69 O    -0.02096    0.00225   -0.00420
 70 O     0.02055    0.00615   -0.02334
 71 O     0.00279   -0.03072   -0.02303
 72 N    -0.22125   -0.09765    0.06499
 73 N     0.27718    0.00940    0.05525
 74 O     0.03181    0.00766   -0.13981

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.915714    3.614373   26.718227    ( 0.0000,  0.0000,  0.0000)
  73 N      3.967944    3.923953   26.600911    ( 0.0000,  0.0000,  0.0000)
  74 O      3.234454    4.555532   23.630495    ( 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  06:52:33  -3.77   +inf  -616.709686    2      1      
iter:   2  06:55:11  -4.33  -3.89  -616.705453    2      1      
iter:   3  06:57:50  -4.67  -3.68  -616.708892    3      1      
iter:   4  07:00:29  -4.89  -4.36  -616.708346    2      1      
iter:   5  07:03:08  -5.00  -4.62  -616.708241    2      1      
iter:   6  07:05:48  -5.19  -4.73  -616.708399    2      1      
iter:   7  07:08:27  -5.40  -4.84  -616.708343    2      1      
iter:   8  07:11:06  -5.65  -4.96  -616.708351    2      1      
iter:   9  07:13:45  -6.01  -5.02  -616.708298    2      1      
iter:  10  07:16:25  -6.10  -5.17  -616.708388    2      1      
iter:  11  07:19:05  -6.47  -5.09  -616.708279    2      1      
iter:  12  07:21:44  -6.72  -5.33  -616.708359    2      1      
iter:  13  07:24:23  -6.95  -5.32  -616.708317    2      1      
iter:  14  07:27:03  -7.23  -5.50  -616.708342    2      1      
iter:  15  07:29:44  -7.44  -5.56  -616.708330    1      1      

Converged after 15 iterations.

Dipole moment: (-48.243613, -51.096376, -0.939707) |e|*Ang

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

Kinetic:       +667.931681
Potential:     -827.471293
External:        +0.000000
XC:            -488.524176
Entropy (-ST):   -0.516332
Local:          +31.613625
--------------------------
Free energy:   -616.966496
Extrapolated:  -616.708330

Fermi level: -7.62295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79609    0.18880
  0   295     -7.67016    0.13686
  0   296     -7.49483    0.04830
  0   297     -6.47118    0.00000

  1   294     -7.77854    0.36701
  1   295     -7.75088    0.34770
  1   296     -7.55194    0.14648
  1   297     -6.24338    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98158
  1 Ti   -0.00009    0.00524   -3.01748
  2 Ti    0.00009   -0.00124    3.23772
  3 O    -2.33966   -0.00033   -1.01819
  4 O     2.33940   -0.00033   -1.01815
  5 O    -0.00016   -0.00497    0.67363
  6 O    -0.00034    0.00373   -1.94711
  7 Ti    0.00351    0.00255    2.35743
  8 Ti   -0.00211    0.08502   -0.26848
  9 O    -0.65946    0.00311   -0.08200
 10 O     0.65348    0.00998   -0.09334
 11 O    -0.01014    0.02175   -1.24350
 12 O     0.00022    0.00213    0.00538
 13 Ti   -0.00070   -0.00450   -0.01506
 14 Ti   -0.00122   -0.02537    0.02209
 15 O    -0.00162   -0.02252    0.00017
 16 O     0.00645   -0.01046   -0.01071
 17 O     0.01064    0.00401    0.02188
 18 O     0.01278   -0.01263   -0.01494
 19 Ti    0.00507   -0.00570    0.02440
 20 Ti   -0.00632    0.01483   -0.24088
 21 O    -0.04692    0.04245    0.06543
 22 O     0.04744    0.04353    0.04552
 23 O    -0.01071   -0.00258   -0.01178
 24 O     0.00002    0.00206    1.98085
 25 Ti    0.00001   -0.00667   -3.00388
 26 Ti    0.00011   -0.00026    3.23610
 27 O    -2.33903    0.00081   -1.01764
 28 O     2.33876    0.00085   -1.01767
 29 O    -0.00082    0.00866    0.68325
 30 O    -0.00033    0.00417   -1.94584
 31 Ti    0.00235    0.01293    2.37903
 32 Ti   -0.00421   -0.02429   -0.25394
 33 O    -0.70154    0.02514   -0.05195
 34 O     0.69807    0.02192   -0.05876
 35 O    -0.01115    0.03597   -1.23865
 36 O     0.00078   -0.01658    0.00669
 37 Ti    0.00199    0.00782   -0.01770
 38 Ti    0.00022   -0.00072    0.00489
 39 O     0.00821   -0.00370    0.00289
 40 O     0.00248   -0.00096    0.00270
 41 O    -0.00305   -0.01750    0.01389
 42 O    -0.00169   -0.00638   -0.01468
 43 Ti    0.00356    0.00167    0.03148
 44 Ti   -0.01962    0.00695    0.04910
 45 O    -0.04498   -0.05159    0.06269
 46 O     0.04838   -0.05228    0.03638
 47 O    -0.00988    0.00992   -0.01916
 48 O     0.00006   -0.00052    1.98314
 49 Ti   -0.00014   -0.00080   -3.01038
 50 Ti    0.00012    0.00218    3.23725
 51 O    -2.33854   -0.00035   -1.01742
 52 O     2.33826   -0.00030   -1.01733
 53 O    -0.00136    0.01592    0.69818
 54 O    -0.00039   -0.00042   -1.94665
 55 Ti    0.00563   -0.00946    2.37866
 56 Ti   -0.00524   -0.05418   -0.29973
 57 O    -0.70957    0.02987   -0.04054
 58 O     0.70268    0.02712   -0.05521
 59 O    -0.00855    0.04720   -1.24776
 60 O     0.00584   -0.00908   -0.00068
 61 Ti   -0.00388   -0.01076   -0.02038
 62 Ti   -0.00490    0.00498    0.01706
 63 O    -0.00011   -0.01535    0.00650
 64 O     0.00352    0.00229   -0.00471
 65 O     0.01313   -0.00806    0.01462
 66 O     0.00117    0.00183   -0.03322
 67 Ti    0.00083    0.01494    0.04093
 68 Ti    0.01143   -0.03788    0.01320
 69 O    -0.01836    0.00527   -0.00724
 70 O     0.01904    0.00911   -0.02131
 71 O     0.00247   -0.03020   -0.02202
 72 N    -0.21460   -0.09126    0.07116
 73 N     0.26189    0.00885    0.04823
 74 O     0.03672    0.00951   -0.10587

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.914230    3.614277   26.717637    ( 0.0000,  0.0000,  0.0000)
  73 N      3.970407    3.920544   26.601192    ( 0.0000,  0.0000,  0.0000)
  74 O      3.240252    4.555771   23.629348    ( 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  07:45:02  -3.68   +inf  -616.710421    4      1      
iter:   2  07:47:42  -4.05  -3.38  -616.727823    3      1      
iter:   3  07:50:21  -4.57  -3.23  -616.709931    3      1      
iter:   4  07:53:00  -4.85  -4.10  -616.710220    3      1      
iter:   5  07:55:39  -4.60  -4.07  -616.709083    4      1      
iter:   6  07:58:18  -4.76  -4.38  -616.709208    3      1      
iter:   7  08:00:55  -5.07  -4.45  -616.709218    3      1      
iter:   8  08:03:33  -5.37  -4.53  -616.709244    3      1      
iter:   9  08:06:11  -5.68  -4.59  -616.709092    3      1      
iter:  10  08:08:50  -5.92  -4.71  -616.709216    3      1      
iter:  11  08:11:29  -6.14  -4.70  -616.709105    3      1      
iter:  12  08:14:08  -6.33  -4.91  -616.709084    3      1      
iter:  13  08:16:46  -6.52  -5.04  -616.709050    3      1      
iter:  14  08:19:26  -6.78  -5.19  -616.709073    3      1      
iter:  15  08:22:05  -7.07  -5.25  -616.709086    2      1      
iter:  16  08:24:43  -7.27  -5.34  -616.709109    2      1      
iter:  17  08:27:22  -7.41  -5.46  -616.709078    2      1      

Converged after 17 iterations.

Dipole moment: (-48.244610, -51.096499, -0.939977) |e|*Ang

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

Kinetic:       +667.587778
Potential:     -827.196397
External:        +0.000000
XC:            -488.454187
Entropy (-ST):   -0.516268
Local:          +31.611863
--------------------------
Free energy:   -616.967212
Extrapolated:  -616.709078

Fermi level: -7.62338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79639    0.18876
  0   295     -7.67033    0.13672
  0   296     -7.49509    0.04823
  0   297     -6.47148    0.00000

  1   294     -7.77881    0.36690
  1   295     -7.75122    0.34763
  1   296     -7.55219    0.14630
  1   297     -6.24368    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98153
  1 Ti   -0.00009    0.00524   -3.01739
  2 Ti    0.00009   -0.00124    3.23770
  3 O    -2.33971   -0.00033   -1.01817
  4 O     2.33945   -0.00033   -1.01814
  5 O    -0.00016   -0.00498    0.67348
  6 O    -0.00034    0.00373   -1.94712
  7 Ti    0.00350    0.00254    2.35734
  8 Ti   -0.00211    0.08503   -0.26834
  9 O    -0.65943    0.00311   -0.08207
 10 O     0.65346    0.00998   -0.09341
 11 O    -0.01014    0.02177   -1.24349
 12 O     0.00022    0.00219    0.00521
 13 Ti   -0.00060   -0.00457   -0.01465
 14 Ti   -0.00126   -0.02524    0.02226
 15 O    -0.00164   -0.02254    0.00015
 16 O     0.00647   -0.01048   -0.01081
 17 O     0.01065    0.00394    0.02121
 18 O     0.01275   -0.01268   -0.01525
 19 Ti    0.00516   -0.00577    0.02367
 20 Ti   -0.00637    0.01703   -0.24077
 21 O    -0.04645    0.04241    0.06488
 22 O     0.04667    0.04347    0.04504
 23 O    -0.01044   -0.00298   -0.01228
 24 O     0.00002    0.00206    1.98079
 25 Ti    0.00001   -0.00668   -3.00379
 26 Ti    0.00011   -0.00026    3.23608
 27 O    -2.33908    0.00081   -1.01763
 28 O     2.33881    0.00085   -1.01766
 29 O    -0.00083    0.00866    0.68307
 30 O    -0.00033    0.00417   -1.94584
 31 Ti    0.00235    0.01293    2.37897
 32 Ti   -0.00420   -0.02427   -0.25371
 33 O    -0.70152    0.02513   -0.05201
 34 O     0.69804    0.02192   -0.05881
 35 O    -0.01117    0.03597   -1.23857
 36 O     0.00078   -0.01657    0.00648
 37 Ti    0.00192    0.00809   -0.01711
 38 Ti    0.00029   -0.00064    0.00517
 39 O     0.00816   -0.00357    0.00286
 40 O     0.00259   -0.00088    0.00262
 41 O    -0.00294   -0.01748    0.01287
 42 O    -0.00153   -0.00633   -0.01491
 43 Ti    0.00403    0.00254    0.03084
 44 Ti   -0.01486    0.00679    0.01573
 45 O    -0.04234   -0.05556    0.05767
 46 O     0.04589   -0.05540    0.03728
 47 O    -0.00665    0.01001   -0.01945
 48 O     0.00006   -0.00051    1.98309
 49 Ti   -0.00014   -0.00079   -3.01029
 50 Ti    0.00012    0.00218    3.23724
 51 O    -2.33859   -0.00035   -1.01741
 52 O     2.33831   -0.00030   -1.01732
 53 O    -0.00136    0.01593    0.69803
 54 O    -0.00039   -0.00041   -1.94666
 55 Ti    0.00562   -0.00945    2.37862
 56 Ti   -0.00524   -0.05420   -0.29956
 57 O    -0.70955    0.02988   -0.04058
 58 O     0.70266    0.02713   -0.05525
 59 O    -0.00856    0.04718   -1.24775
 60 O     0.00584   -0.00915   -0.00082
 61 Ti   -0.00396   -0.01097   -0.01973
 62 Ti   -0.00494    0.00477    0.01730
 63 O    -0.00017   -0.01547    0.00649
 64 O     0.00363    0.00223   -0.00477
 65 O     0.01316   -0.00805    0.01391
 66 O     0.00110    0.00189   -0.03343
 67 Ti    0.00164    0.01409    0.04036
 68 Ti    0.01101   -0.04024    0.01349
 69 O    -0.01534    0.00941   -0.01262
 70 O     0.01647    0.01244   -0.02054
 71 O     0.00266   -0.02998   -0.02234
 72 N     0.15909    0.01729    0.03344
 73 N    -0.12562   -0.09021    0.08989
 74 O     0.03571    0.00281   -0.07202

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.914081    3.614578   26.716895    ( 0.0000,  0.0000,  0.0000)
  73 N      3.971431    3.916799   26.601547    ( 0.0000,  0.0000,  0.0000)
  74 O      3.246071    4.555989   23.628371    ( 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  -3.76   +inf  -616.713005    3      1      
iter:   2  08:47:51  -4.26  -3.67  -616.705858    3      1      
iter:   3  08:50:30  -4.61  -3.44  -616.710387    3      1      
iter:   4  08:53:09  -4.88  -4.29  -616.709635    2      1      
iter:   5  08:55:49  -4.99  -4.58  -616.709421    2      1      
iter:   6  08:58:27  -5.17  -4.67  -616.709925    3      1      
iter:   7  09:01:05  -5.38  -4.65  -616.709566    2      1      
iter:   8  09:03:44  -5.61  -4.93  -616.709643    2      1      
iter:   9  09:06:23  -6.03  -5.01  -616.709545    2      1      
iter:  10  09:09:02  -6.20  -5.09  -616.709626    2      1      
iter:  11  09:11:43  -6.43  -5.15  -616.709559    2      1      
iter:  12  09:14:22  -6.64  -5.19  -616.709647    2      1      
iter:  13  09:17:06  -7.02  -5.37  -616.709602    2      1      
iter:  14  09:19:41  -7.19  -5.56  -616.709611    2      1      
iter:  15  09:22:21  -7.38  -5.66  -616.709587    2      1      
iter:  16  09:25:00  -7.57  -5.88  -616.709590    2      1      

Converged after 16 iterations.

Dipole moment: (-48.245925, -51.096577, -0.939851) |e|*Ang

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

Kinetic:       +667.670924
Potential:     -827.260177
External:        +0.000000
XC:            -488.473042
Entropy (-ST):   -0.516115
Local:          +31.610763
--------------------------
Free energy:   -616.967648
Extrapolated:  -616.709590

Fermi level: -7.62315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79622    0.18878
  0   295     -7.66977    0.13655
  0   296     -7.49467    0.04816
  0   297     -6.47129    0.00000

  1   294     -7.77837    0.36677
  1   295     -7.75085    0.34753
  1   296     -7.55177    0.14612
  1   297     -6.24349    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98141
  1 Ti   -0.00009    0.00524   -3.01740
  2 Ti    0.00009   -0.00123    3.23771
  3 O    -2.33965   -0.00033   -1.01822
  4 O     2.33939   -0.00033   -1.01819
  5 O    -0.00016   -0.00497    0.67351
  6 O    -0.00034    0.00373   -1.94714
  7 Ti    0.00350    0.00254    2.35725
  8 Ti   -0.00210    0.08505   -0.26839
  9 O    -0.65942    0.00311   -0.08208
 10 O     0.65345    0.00998   -0.09342
 11 O    -0.01014    0.02177   -1.24356
 12 O     0.00021    0.00216    0.00498
 13 Ti   -0.00051   -0.00452   -0.01451
 14 Ti   -0.00130   -0.02533    0.02236
 15 O    -0.00173   -0.02254    0.00013
 16 O     0.00655   -0.01047   -0.01089
 17 O     0.01067    0.00383    0.02032
 18 O     0.01270   -0.01293   -0.01561
 19 Ti    0.00484   -0.00558    0.02415
 20 Ti   -0.00619    0.01919   -0.23904
 21 O    -0.04609    0.04247    0.06590
 22 O     0.04606    0.04347    0.04609
 23 O    -0.01067   -0.00345   -0.01084
 24 O     0.00002    0.00206    1.98067
 25 Ti    0.00001   -0.00667   -3.00380
 26 Ti    0.00011   -0.00026    3.23609
 27 O    -2.33902    0.00081   -1.01768
 28 O     2.33875    0.00085   -1.01771
 29 O    -0.00083    0.00867    0.68310
 30 O    -0.00033    0.00417   -1.94586
 31 Ti    0.00235    0.01296    2.37887
 32 Ti   -0.00420   -0.02428   -0.25376
 33 O    -0.70151    0.02514   -0.05203
 34 O     0.69803    0.02192   -0.05883
 35 O    -0.01117    0.03597   -1.23864
 36 O     0.00078   -0.01657    0.00610
 37 Ti    0.00185    0.00811   -0.01671
 38 Ti    0.00031   -0.00071    0.00495
 39 O     0.00807   -0.00355    0.00284
 40 O     0.00271   -0.00091    0.00260
 41 O    -0.00280   -0.01747    0.01207
 42 O    -0.00168   -0.00629   -0.01531
 43 Ti    0.00310    0.00255    0.03142
 44 Ti   -0.00619    0.00618   -0.00939
 45 O    -0.04037   -0.05825    0.05556
 46 O     0.04476   -0.05792    0.04005
 47 O    -0.00524    0.01003   -0.01898
 48 O     0.00006   -0.00051    1.98297
 49 Ti   -0.00014   -0.00080   -3.01030
 50 Ti    0.00012    0.00218    3.23724
 51 O    -2.33853   -0.00035   -1.01745
 52 O     2.33825   -0.00030   -1.01736
 53 O    -0.00136    0.01592    0.69806
 54 O    -0.00039   -0.00042   -1.94668
 55 Ti    0.00563   -0.00947    2.37851
 56 Ti   -0.00523   -0.05421   -0.29963
 57 O    -0.70954    0.02988   -0.04061
 58 O     0.70264    0.02712   -0.05527
 59 O    -0.00855    0.04717   -1.24782
 60 O     0.00583   -0.00911   -0.00107
 61 Ti   -0.00405   -0.01105   -0.01939
 62 Ti   -0.00497    0.00493    0.01727
 63 O    -0.00024   -0.01548    0.00646
 64 O     0.00375    0.00227   -0.00480
 65 O     0.01320   -0.00795    0.01306
 66 O     0.00100    0.00212   -0.03386
 67 Ti    0.00111    0.01379    0.04082
 68 Ti    0.01075   -0.04223    0.01518
 69 O    -0.01303    0.01209   -0.01532
 70 O     0.01519    0.01521   -0.01826
 71 O     0.00237   -0.02943   -0.02092
 72 N     0.14181    0.01147    0.03958
 73 N    -0.11667   -0.07898    0.07959
 74 O     0.02208   -0.01356   -0.04776

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.913663    3.614850   26.716097    ( 0.0000,  0.0000,  0.0000)
  73 N      3.972444    3.913210   26.601448    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251679    4.556028   23.627305    ( 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  09:42:35  -3.80   +inf  -616.711033    3      1      
iter:   2  09:45:14  -4.37  -3.98  -616.707186    3      1      
iter:   3  09:47:54  -4.70  -3.75  -616.710186    3      1      
iter:   4  09:50:33  -4.91  -4.43  -616.709796    3      1      
iter:   5  09:53:13  -5.02  -4.65  -616.709720    3      1      
iter:   6  09:55:56  -5.17  -4.74  -616.709838    3      1      
iter:   7  09:58:30  -5.37  -4.88  -616.709826    3      1      
iter:   8  10:01:08  -5.66  -4.94  -616.709768    2      1      
iter:   9  10:03:47  -5.98  -5.05  -616.709798    2      1      
iter:  10  10:06:27  -6.14  -5.14  -616.709735    2      1      
iter:  11  10:09:06  -6.30  -5.15  -616.709858    2      1      
iter:  12  10:11:46  -6.56  -5.09  -616.709837    2      1      
iter:  13  10:14:25  -6.86  -5.21  -616.709780    2      1      
iter:  14  10:17:04  -7.15  -5.55  -616.709777    2      1      
iter:  15  10:19:43  -7.32  -5.63  -616.709775    2      1      
iter:  16  10:22:23  -7.54  -5.73  -616.709777    2      1      

Converged after 16 iterations.

Dipole moment: (-48.247130, -51.096628, -0.940057) |e|*Ang

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

Kinetic:       +667.724042
Potential:     -827.302197
External:        +0.000000
XC:            -488.483759
Entropy (-ST):   -0.515971
Local:          +31.610123
--------------------------
Free energy:   -616.967762
Extrapolated:  -616.709777

Fermi level: -7.62324

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79635    0.18879
  0   295     -7.66956    0.13639
  0   296     -7.49458    0.04809
  0   297     -6.47144    0.00000

  1   294     -7.77829    0.36666
  1   295     -7.75080    0.34742
  1   296     -7.55167    0.14593
  1   297     -6.24365    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98163
  1 Ti   -0.00009    0.00524   -3.01727
  2 Ti    0.00009   -0.00123    3.23795
  3 O    -2.33966   -0.00033   -1.01812
  4 O     2.33940   -0.00033   -1.01808
  5 O    -0.00017   -0.00498    0.67346
  6 O    -0.00034    0.00372   -1.94719
  7 Ti    0.00349    0.00254    2.35733
  8 Ti   -0.00209    0.08507   -0.26819
  9 O    -0.65940    0.00311   -0.08209
 10 O     0.65343    0.00998   -0.09342
 11 O    -0.01014    0.02176   -1.24350
 12 O     0.00021    0.00217    0.00483
 13 Ti   -0.00038   -0.00452   -0.01405
 14 Ti   -0.00140   -0.02538    0.02268
 15 O    -0.00179   -0.02254    0.00021
 16 O     0.00659   -0.01047   -0.01086
 17 O     0.01074    0.00369    0.01960
 18 O     0.01263   -0.01309   -0.01596
 19 Ti    0.00455   -0.00551    0.02340
 20 Ti   -0.00580    0.02113   -0.23864
 21 O    -0.04563    0.04248    0.06576
 22 O     0.04531    0.04346    0.04605
 23 O    -0.01081   -0.00381   -0.01095
 24 O     0.00002    0.00206    1.98090
 25 Ti    0.00001   -0.00667   -3.00366
 26 Ti    0.00011   -0.00026    3.23634
 27 O    -2.33903    0.00081   -1.01757
 28 O     2.33876    0.00085   -1.01760
 29 O    -0.00083    0.00866    0.68303
 30 O    -0.00033    0.00417   -1.94592
 31 Ti    0.00235    0.01298    2.37896
 32 Ti   -0.00419   -0.02428   -0.25353
 33 O    -0.70148    0.02513   -0.05203
 34 O     0.69801    0.02191   -0.05883
 35 O    -0.01118    0.03597   -1.23859
 36 O     0.00080   -0.01658    0.00585
 37 Ti    0.00188    0.00821   -0.01615
 38 Ti    0.00024   -0.00072    0.00506
 39 O     0.00796   -0.00352    0.00284
 40 O     0.00283   -0.00092    0.00265
 41 O    -0.00255   -0.01747    0.01111
 42 O    -0.00189   -0.00629   -0.01566
 43 Ti    0.00228    0.00294    0.03099
 44 Ti    0.00088    0.00541   -0.03913
 45 O    -0.03789   -0.06151    0.05177
 46 O     0.04295   -0.06070    0.04142
 47 O    -0.00312    0.01007   -0.01939
 48 O     0.00006   -0.00051    1.98319
 49 Ti   -0.00014   -0.00080   -3.01016
 50 Ti    0.00012    0.00217    3.23748
 51 O    -2.33854   -0.00035   -1.01735
 52 O     2.33827   -0.00030   -1.01726
 53 O    -0.00136    0.01593    0.69800
 54 O    -0.00039   -0.00041   -1.94674
 55 Ti    0.00563   -0.00949    2.37860
 56 Ti   -0.00522   -0.05423   -0.29943
 57 O    -0.70952    0.02989   -0.04061
 58 O     0.70262    0.02713   -0.05528
 59 O    -0.00855    0.04718   -1.24776
 60 O     0.00584   -0.00910   -0.00122
 61 Ti   -0.00404   -0.01115   -0.01884
 62 Ti   -0.00507    0.00498    0.01756
 63 O    -0.00036   -0.01549    0.00644
 64 O     0.00387    0.00228   -0.00475
 65 O     0.01331   -0.00782    0.01231
 66 O     0.00085    0.00231   -0.03423
 67 Ti    0.00060    0.01327    0.04031
 68 Ti    0.01080   -0.04411    0.01558
 69 O    -0.01028    0.01538   -0.01933
 70 O     0.01333    0.01821   -0.01698
 71 O     0.00215   -0.02904   -0.02096
 72 N     0.17663    0.02063    0.04082
 73 N    -0.15746   -0.06787    0.08483
 74 O    -0.00393   -0.02592   -0.02285

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.913302    3.615117   26.715325    ( 0.0000,  0.0000,  0.0000)
  73 N      3.973337    3.909842   26.601335    ( 0.0000,  0.0000,  0.0000)
  74 O      3.257007    4.555917   23.626558    ( 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  -3.85   +inf  -616.709831    3      1      
iter:   2  10:46:07  -4.44  -4.33  -616.708685    2      1      
iter:   3  10:48:46  -4.76  -4.17  -616.710017    2      1      
iter:   4  10:51:24  -4.95  -4.53  -616.709759    2      1      
iter:   5  10:54:03  -5.06  -4.72  -616.709741    3      1      
iter:   6  10:56:42  -5.22  -4.84  -616.709732    3      1      
iter:   7  10:59:21  -5.47  -5.04  -616.709789    2      1      
iter:   8  11:01:59  -5.76  -5.06  -616.709753    2      1      
iter:   9  11:04:38  -6.04  -5.15  -616.709758    2      1      
iter:  10  11:07:20  -6.13  -5.23  -616.709757    2      1      
iter:  11  11:09:53  -6.38  -5.27  -616.709828    2      1      
iter:  12  11:12:33  -6.71  -5.24  -616.709730    2      1      
iter:  13  11:15:11  -6.93  -5.51  -616.709774    2      1      
iter:  14  11:17:51  -7.23  -5.58  -616.709759    2      1      
iter:  15  11:20:30  -7.45  -5.74  -616.709755    2      1      

Converged after 15 iterations.

Dipole moment: (-48.248237, -51.096630, -0.939985) |e|*Ang

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

Kinetic:       +667.756500
Potential:     -827.327190
External:        +0.000000
XC:            -488.490819
Entropy (-ST):   -0.515899
Local:          +31.609703
--------------------------
Free energy:   -616.967705
Extrapolated:  -616.709755

Fermi level: -7.62321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79628    0.18878
  0   295     -7.66932    0.13628
  0   296     -7.49442    0.04805
  0   297     -6.47137    0.00000

  1   294     -7.77812    0.36657
  1   295     -7.75069    0.34736
  1   296     -7.55152    0.14581
  1   297     -6.24357    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98155
  1 Ti   -0.00009    0.00524   -3.01727
  2 Ti    0.00009   -0.00124    3.23788
  3 O    -2.33966   -0.00033   -1.01817
  4 O     2.33940   -0.00033   -1.01813
  5 O    -0.00017   -0.00498    0.67340
  6 O    -0.00034    0.00372   -1.94720
  7 Ti    0.00349    0.00254    2.35736
  8 Ti   -0.00209    0.08505   -0.26813
  9 O    -0.65937    0.00311   -0.08208
 10 O     0.65340    0.00998   -0.09341
 11 O    -0.01013    0.02174   -1.24349
 12 O     0.00021    0.00217    0.00471
 13 Ti   -0.00031   -0.00452   -0.01384
 14 Ti   -0.00141   -0.02539    0.02269
 15 O    -0.00183   -0.02254    0.00021
 16 O     0.00663   -0.01046   -0.01093
 17 O     0.01072    0.00364    0.01906
 18 O     0.01263   -0.01318   -0.01621
 19 Ti    0.00442   -0.00544    0.02334
 20 Ti   -0.00584    0.02270   -0.23791
 21 O    -0.04541    0.04252    0.06598
 22 O     0.04486    0.04347    0.04626
 23 O    -0.01088   -0.00406   -0.01068
 24 O     0.00002    0.00206    1.98081
 25 Ti    0.00001   -0.00667   -3.00367
 26 Ti    0.00011   -0.00026    3.23627
 27 O    -2.33904    0.00081   -1.01763
 28 O     2.33876    0.00085   -1.01765
 29 O    -0.00083    0.00866    0.68296
 30 O    -0.00033    0.00417   -1.94593
 31 Ti    0.00235    0.01295    2.37897
 32 Ti   -0.00419   -0.02428   -0.25346
 33 O    -0.70147    0.02511   -0.05203
 34 O     0.69799    0.02190   -0.05883
 35 O    -0.01118    0.03597   -1.23857
 36 O     0.00078   -0.01658    0.00568
 37 Ti    0.00177    0.00830   -0.01574
 38 Ti    0.00032   -0.00073    0.00507
 39 O     0.00793   -0.00349    0.00286
 40 O     0.00292   -0.00093    0.00263
 41 O    -0.00251   -0.01749    0.01052
 42 O    -0.00184   -0.00629   -0.01587
 43 Ti    0.00197    0.00328    0.03107
 44 Ti    0.00731    0.00456   -0.05810
 45 O    -0.03633   -0.06363    0.04881
 46 O     0.04195   -0.06258    0.04314
 47 O    -0.00146    0.01005   -0.01941
 48 O     0.00006   -0.00051    1.98311
 49 Ti   -0.00014   -0.00079   -3.01017
 50 Ti    0.00012    0.00218    3.23741
 51 O    -2.33855   -0.00035   -1.01740
 52 O     2.33827   -0.00030   -1.01731
 53 O    -0.00136    0.01593    0.69794
 54 O    -0.00039   -0.00040   -1.94674
 55 Ti    0.00563   -0.00946    2.37860
 56 Ti   -0.00522   -0.05421   -0.29937
 57 O    -0.70950    0.02990   -0.04062
 58 O     0.70260    0.02714   -0.05528
 59 O    -0.00854    0.04719   -1.24776
 60 O     0.00583   -0.00910   -0.00135
 61 Ti   -0.00416   -0.01124   -0.01842
 62 Ti   -0.00506    0.00499    0.01758
 63 O    -0.00039   -0.01554    0.00646
 64 O     0.00396    0.00229   -0.00477
 65 O     0.01331   -0.00777    0.01177
 66 O     0.00081    0.00241   -0.03453
 67 Ti    0.00065    0.01281    0.04025
 68 Ti    0.01036   -0.04562    0.01620
 69 O    -0.00853    0.01750   -0.02240
 70 O     0.01234    0.02025   -0.01519
 71 O     0.00202   -0.02874   -0.02070
 72 N     0.19835    0.02609    0.04095
 73 N    -0.17486   -0.07112    0.09089
 74 O    -0.01244   -0.03141   -0.00618

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.912999    3.615536   26.714330    ( 0.0000,  0.0000,  0.0000)
  73 N      3.973979    3.906549   26.600752    ( 0.0000,  0.0000,  0.0000)
  74 O      3.261912    4.555722   23.625548    ( 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  11:39:58  -3.90   +inf  -616.711357    3      1      
iter:   2  11:42:40  -4.42  -3.83  -616.706502    2      1      
iter:   3  11:45:16  -4.77  -3.62  -616.710216    3      1      
iter:   4  11:47:56  -5.00  -4.38  -616.709606    2      1      
iter:   5  11:50:35  -5.09  -4.65  -616.709522    2      1      
iter:   6  11:53:14  -5.27  -4.76  -616.709809    3      1      
iter:   7  11:55:54  -5.48  -4.83  -616.709657    2      1      
iter:   8  11:58:33  -5.71  -4.97  -616.709689    2      1      
iter:   9  12:01:12  -6.06  -5.03  -616.709595    2      1      
iter:  10  12:03:51  -6.23  -5.13  -616.709672    2      1      
iter:  11  12:06:32  -6.39  -5.17  -616.709616    2      1      
iter:  12  12:09:11  -6.62  -5.26  -616.709701    2      1      
iter:  13  12:11:50  -6.90  -5.26  -616.709647    2      1      
iter:  14  12:14:30  -7.18  -5.58  -616.709647    2      1      
iter:  15  12:17:07  -7.45  -5.68  -616.709622    2      1      

Converged after 15 iterations.

Dipole moment: (-48.249149, -51.096673, -0.940017) |e|*Ang

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

Kinetic:       +667.849217
Potential:     -827.399703
External:        +0.000000
XC:            -488.510731
Entropy (-ST):   -0.515817
Local:          +31.609503
--------------------------
Free energy:   -616.967531
Extrapolated:  -616.709622

Fermi level: -7.62332

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79634    0.18876
  0   295     -7.66918    0.13615
  0   296     -7.49438    0.04799
  0   297     -6.47144    0.00000

  1   294     -7.77808    0.36647
  1   295     -7.75071    0.34729
  1   296     -7.55147    0.14565
  1   297     -6.24365    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98126
  1 Ti   -0.00009    0.00524   -3.01742
  2 Ti    0.00009   -0.00124    3.23770
  3 O    -2.33961   -0.00033   -1.01828
  4 O     2.33935   -0.00033   -1.01825
  5 O    -0.00017   -0.00498    0.67335
  6 O    -0.00034    0.00372   -1.94716
  7 Ti    0.00348    0.00254    2.35731
  8 Ti   -0.00208    0.08505   -0.26809
  9 O    -0.65935    0.00311   -0.08209
 10 O     0.65338    0.00998   -0.09341
 11 O    -0.01013    0.02175   -1.24348
 12 O     0.00021    0.00217    0.00455
 13 Ti   -0.00022   -0.00451   -0.01368
 14 Ti   -0.00145   -0.02540    0.02277
 15 O    -0.00191   -0.02253    0.00017
 16 O     0.00670   -0.01046   -0.01103
 17 O     0.01073    0.00354    0.01826
 18 O     0.01260   -0.01338   -0.01659
 19 Ti    0.00432   -0.00539    0.02362
 20 Ti   -0.00574    0.02449   -0.23662
 21 O    -0.04499    0.04255    0.06642
 22 O     0.04422    0.04345    0.04676
 23 O    -0.01084   -0.00448   -0.00979
 24 O     0.00002    0.00206    1.98051
 25 Ti    0.00001   -0.00667   -3.00381
 26 Ti    0.00011   -0.00026    3.23609
 27 O    -2.33898    0.00081   -1.01774
 28 O     2.33871    0.00085   -1.01777
 29 O    -0.00083    0.00866    0.68290
 30 O    -0.00033    0.00417   -1.94590
 31 Ti    0.00236    0.01293    2.37891
 32 Ti   -0.00419   -0.02428   -0.25340
 33 O    -0.70144    0.02512   -0.05204
 34 O     0.69796    0.02190   -0.05884
 35 O    -0.01119    0.03597   -1.23859
 36 O     0.00078   -0.01658    0.00541
 37 Ti    0.00172    0.00840   -0.01544
 38 Ti    0.00036   -0.00074    0.00506
 39 O     0.00784   -0.00344    0.00281
 40 O     0.00304   -0.00094    0.00257
 41 O    -0.00240   -0.01749    0.00950
 42 O    -0.00181   -0.00628   -0.01623
 43 Ti    0.00190    0.00391    0.03175
 44 Ti    0.01232    0.00341   -0.08511
 45 O    -0.03407   -0.06691    0.04571
 46 O     0.04009   -0.06526    0.04478
 47 O     0.00070    0.01008   -0.01872
 48 O     0.00006   -0.00051    1.98282
 49 Ti   -0.00014   -0.00079   -3.01031
 50 Ti    0.00012    0.00218    3.23724
 51 O    -2.33849   -0.00035   -1.01752
 52 O     2.33821   -0.00030   -1.01743
 53 O    -0.00136    0.01593    0.69790
 54 O    -0.00039   -0.00041   -1.94671
 55 Ti    0.00563   -0.00945    2.37854
 56 Ti   -0.00521   -0.05421   -0.29934
 57 O    -0.70947    0.02990   -0.04064
 58 O     0.70257    0.02714   -0.05530
 59 O    -0.00854    0.04718   -1.24775
 60 O     0.00583   -0.00909   -0.00151
 61 Ti   -0.00423   -0.01134   -0.01812
 62 Ti   -0.00510    0.00502    0.01767
 63 O    -0.00048   -0.01558    0.00640
 64 O     0.00409    0.00230   -0.00483
 65 O     0.01334   -0.00767    0.01097
 66 O     0.00073    0.00263   -0.03495
 67 Ti    0.00090    0.01208    0.04080
 68 Ti    0.01011   -0.04736    0.01738
 69 O    -0.00609    0.02082   -0.02554
 70 O     0.01052    0.02311   -0.01343
 71 O     0.00202   -0.02833   -0.01979
 72 N     0.18151    0.02227    0.04678
 73 N    -0.16011   -0.05646    0.09732
 74 O    -0.02653   -0.03904    0.02474

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.912576    3.615974   26.713276    ( 0.0000,  0.0000,  0.0000)
  73 N      3.974644    3.903381   26.600070    ( 0.0000,  0.0000,  0.0000)
  74 O      3.266662    4.555437   23.624955    ( 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  12:42:07  -3.92   +inf  -616.710738    3      1      
iter:   2  12:44:47  -4.47  -4.00  -616.706925    3      1      
iter:   3  12:47:26  -4.80  -3.78  -616.709628    3      1      
iter:   4  12:50:05  -5.02  -4.57  -616.709394    2      1      
iter:   5  12:52:47  -5.10  -4.74  -616.709363    3      1      
iter:   6  12:55:21  -5.25  -4.86  -616.709430    3      1      
iter:   7  12:58:00  -5.50  -4.99  -616.709424    2      1      
iter:   8  13:00:39  -5.75  -5.08  -616.709387    2      1      
iter:   9  13:03:18  -6.05  -5.16  -616.709410    2      1      
iter:  10  13:05:56  -6.18  -5.22  -616.709367    2      1      
iter:  11  13:08:34  -6.31  -5.24  -616.709447    2      1      
iter:  12  13:11:12  -6.60  -5.20  -616.709394    2      1      
iter:  13  13:13:51  -6.84  -5.40  -616.709395    2      1      
iter:  14  13:16:29  -7.29  -5.47  -616.709399    2      1      
iter:  15  13:19:08  -7.36  -5.49  -616.709403    2      1      
iter:  16  13:21:47  -7.65  -5.69  -616.709380    2      1      

Converged after 16 iterations.

Dipole moment: (-48.250070, -51.096636, -0.939958) |e|*Ang

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

Kinetic:       +667.890003
Potential:     -827.432023
External:        +0.000000
XC:            -488.519007
Entropy (-ST):   -0.515753
Local:          +31.609523
--------------------------
Free energy:   -616.967256
Extrapolated:  -616.709380

Fermi level: -7.62327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79628    0.18876
  0   295     -7.66897    0.13607
  0   296     -7.49423    0.04795
  0   297     -6.47139    0.00000

  1   294     -7.77793    0.36641
  1   295     -7.75059    0.34724
  1   296     -7.55132    0.14556
  1   297     -6.24359    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98124
  1 Ti   -0.00009    0.00523   -3.01746
  2 Ti    0.00009   -0.00123    3.23768
  3 O    -2.33963   -0.00033   -1.01830
  4 O     2.33937   -0.00033   -1.01827
  5 O    -0.00017   -0.00498    0.67332
  6 O    -0.00034    0.00373   -1.94715
  7 Ti    0.00347    0.00252    2.35741
  8 Ti   -0.00207    0.08505   -0.26793
  9 O    -0.65934    0.00311   -0.08208
 10 O     0.65338    0.00998   -0.09340
 11 O    -0.01014    0.02175   -1.24343
 12 O     0.00021    0.00218    0.00448
 13 Ti   -0.00012   -0.00453   -0.01340
 14 Ti   -0.00151   -0.02547    0.02290
 15 O    -0.00192   -0.02253    0.00019
 16 O     0.00669   -0.01045   -0.01105
 17 O     0.01075    0.00351    0.01796
 18 O     0.01260   -0.01340   -0.01672
 19 Ti    0.00432   -0.00532    0.02311
 20 Ti   -0.00570    0.02575   -0.23664
 21 O    -0.04492    0.04255    0.06619
 22 O     0.04390    0.04343    0.04666
 23 O    -0.01070   -0.00472   -0.00993
 24 O     0.00002    0.00206    1.98051
 25 Ti    0.00001   -0.00667   -3.00385
 26 Ti    0.00011   -0.00026    3.23607
 27 O    -2.33900    0.00081   -1.01776
 28 O     2.33873    0.00085   -1.01779
 29 O    -0.00083    0.00867    0.68288
 30 O    -0.00033    0.00417   -1.94589
 31 Ti    0.00235    0.01297    2.37899
 32 Ti   -0.00418   -0.02427   -0.25322
 33 O    -0.70143    0.02512   -0.05203
 34 O     0.69795    0.02190   -0.05883
 35 O    -0.01121    0.03597   -1.23854
 36 O     0.00080   -0.01658    0.00527
 37 Ti    0.00170    0.00843   -0.01503
 38 Ti    0.00037   -0.00073    0.00507
 39 O     0.00783   -0.00340    0.00282
 40 O     0.00307   -0.00096    0.00256
 41 O    -0.00230   -0.01750    0.00931
 42 O    -0.00174   -0.00629   -0.01645
 43 Ti    0.00200    0.00412    0.03128
 44 Ti    0.01653    0.00261   -0.10146
 45 O    -0.03312   -0.06854    0.04221
 46 O     0.03937   -0.06637    0.04608
 47 O     0.00302    0.01015   -0.01887
 48 O     0.00006   -0.00051    1.98281
 49 Ti   -0.00014   -0.00080   -3.01035
 50 Ti    0.00012    0.00217    3.23721
 51 O    -2.33851   -0.00035   -1.01753
 52 O     2.33824   -0.00030   -1.01744
 53 O    -0.00136    0.01593    0.69788
 54 O    -0.00039   -0.00041   -1.94670
 55 Ti    0.00562   -0.00947    2.37863
 56 Ti   -0.00520   -0.05423   -0.29917
 57 O    -0.70946    0.02990   -0.04061
 58 O     0.70256    0.02714   -0.05528
 59 O    -0.00855    0.04719   -1.24770
 60 O     0.00584   -0.00910   -0.00160
 61 Ti   -0.00425   -0.01135   -0.01773
 62 Ti   -0.00517    0.00506    0.01779
 63 O    -0.00049   -0.01562    0.00639
 64 O     0.00411    0.00231   -0.00486
 65 O     0.01340   -0.00764    0.01063
 66 O     0.00067    0.00269   -0.03512
 67 Ti    0.00119    0.01178    0.04036
 68 Ti    0.00989   -0.04859    0.01736
 69 O    -0.00509    0.02245   -0.02873
 70 O     0.00997    0.02435   -0.01170
 71 O     0.00206   -0.02812   -0.01981
 72 N     0.18970    0.02745    0.04423
 73 N    -0.17086   -0.06372    0.10347
 74 O    -0.02223   -0.05022    0.04135

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.912113    3.616664   26.711847    ( 0.0000,  0.0000,  0.0000)
  73 N      3.974968    3.900201   26.598824    ( 0.0000,  0.0000,  0.0000)
  74 O      3.271085    4.554876   23.624372    ( 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  13:40:00  -3.94   +inf  -616.711393    3      1      
iter:   2  13:42:39  -4.42  -3.79  -616.705848    2      1      
iter:   3  13:45:19  -4.77  -3.57  -616.709613    3      1      
iter:   4  13:47:58  -5.02  -4.45  -616.709133    2      1      
iter:   5  13:50:37  -5.12  -4.67  -616.709048    2      1      
iter:   6  13:53:16  -5.23  -4.77  -616.709307    3      1      
iter:   7  13:55:55  -5.47  -4.86  -616.709160    2      1      
iter:   8  13:58:34  -5.69  -5.00  -616.709186    2      1      
iter:   9  14:01:17  -5.98  -5.12  -616.709106    2      1      
iter:  10  14:03:53  -6.16  -5.11  -616.709178    2      1      
iter:  11  14:06:32  -6.35  -5.21  -616.709186    2      1      
iter:  12  14:09:12  -6.40  -5.16  -616.709167    2      1      
iter:  13  14:11:52  -6.67  -5.31  -616.709174    2      1      
iter:  14  14:14:33  -6.78  -5.29  -616.709169    2      1      
iter:  15  14:17:12  -7.04  -5.27  -616.709164    2      1      
iter:  16  14:19:53  -7.28  -5.36  -616.709186    2      1      
iter:  17  14:22:33  -7.58  -5.48  -616.709167    1      1      

Converged after 17 iterations.

Dipole moment: (-48.250893, -51.096701, -0.940038) |e|*Ang

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

Kinetic:       +667.979106
Potential:     -827.502669
External:        +0.000000
XC:            -488.537343
Entropy (-ST):   -0.515660
Local:          +31.609569
--------------------------
Free energy:   -616.966997
Extrapolated:  -616.709167

Fermi level: -7.62330

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79635    0.18877
  0   295     -7.66881    0.13597
  0   296     -7.49416    0.04792
  0   297     -6.47141    0.00000

  1   294     -7.77784    0.36633
  1   295     -7.75053    0.34717
  1   296     -7.55124    0.14545
  1   297     -6.24361    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98137
  1 Ti   -0.00009    0.00524   -3.01726
  2 Ti    0.00009   -0.00124    3.23779
  3 O    -2.33965   -0.00033   -1.01823
  4 O     2.33939   -0.00033   -1.01820
  5 O    -0.00017   -0.00498    0.67332
  6 O    -0.00034    0.00373   -1.94715
  7 Ti    0.00347    0.00254    2.35721
  8 Ti   -0.00207    0.08506   -0.26806
  9 O    -0.65933    0.00311   -0.08215
 10 O     0.65337    0.00999   -0.09346
 11 O    -0.01012    0.02175   -1.24351
 12 O     0.00020    0.00220    0.00431
 13 Ti   -0.00007   -0.00457   -0.01326
 14 Ti   -0.00151   -0.02540    0.02292
 15 O    -0.00194   -0.02251    0.00024
 16 O     0.00672   -0.01042   -0.01106
 17 O     0.01075    0.00347    0.01748
 18 O     0.01256   -0.01347   -0.01695
 19 Ti    0.00408   -0.00551    0.02330
 20 Ti   -0.00550    0.02668   -0.23584
 21 O    -0.04464    0.04257    0.06668
 22 O     0.04342    0.04342    0.04717
 23 O    -0.01072   -0.00490   -0.00964
 24 O     0.00002    0.00206    1.98063
 25 Ti    0.00001   -0.00667   -3.00365
 26 Ti    0.00011   -0.00026    3.23618
 27 O    -2.33902    0.00081   -1.01769
 28 O     2.33875    0.00085   -1.01772
 29 O    -0.00083    0.00867    0.68287
 30 O    -0.00032    0.00416   -1.94589
 31 Ti    0.00236    0.01295    2.37881
 32 Ti   -0.00419   -0.02428   -0.25334
 33 O    -0.70142    0.02511   -0.05209
 34 O     0.69794    0.02189   -0.05889
 35 O    -0.01120    0.03596   -1.23862
 36 O     0.00077   -0.01660    0.00508
 37 Ti    0.00158    0.00860   -0.01481
 38 Ti    0.00046   -0.00070    0.00523
 39 O     0.00780   -0.00337    0.00285
 40 O     0.00316   -0.00096    0.00260
 41 O    -0.00223   -0.01752    0.00867
 42 O    -0.00176   -0.00628   -0.01661
 43 Ti    0.00170    0.00446    0.03152
 44 Ti    0.02064    0.00131   -0.11803
 45 O    -0.03137   -0.07058    0.03952
 46 O     0.03826   -0.06784    0.04773
 47 O     0.00497    0.01015   -0.01887
 48 O     0.00006   -0.00051    1.98293
 49 Ti   -0.00014   -0.00080   -3.01015
 50 Ti    0.00012    0.00218    3.23732
 51 O    -2.33853   -0.00035   -1.01746
 52 O     2.33826   -0.00030   -1.01737
 53 O    -0.00136    0.01593    0.69787
 54 O    -0.00039   -0.00041   -1.94670
 55 Ti    0.00564   -0.00946    2.37844
 56 Ti   -0.00520   -0.05423   -0.29930
 57 O    -0.70946    0.02990   -0.04068
 58 O     0.70255    0.02714   -0.05534
 59 O    -0.00854    0.04718   -1.24780
 60 O     0.00582   -0.00910   -0.00175
 61 Ti   -0.00439   -0.01147   -0.01741
 62 Ti   -0.00516    0.00496    0.01802
 63 O    -0.00052   -0.01568    0.00647
 64 O     0.00422    0.00230   -0.00479
 65 O     0.01341   -0.00762    0.01016
 66 O     0.00061    0.00276   -0.03536
 67 Ti    0.00136    0.01161    0.04048
 68 Ti    0.00966   -0.04964    0.01801
 69 O    -0.00337    0.02449   -0.03096
 70 O     0.00903    0.02596   -0.00936
 71 O     0.00205   -0.02791   -0.01941
 72 N     0.16050    0.00861    0.05768
 73 N    -0.14202   -0.03237    0.10020
 74 O    -0.03760   -0.05765    0.06090

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.911655    3.617252   26.710515    ( 0.0000,  0.0000,  0.0000)
  73 N      3.974488    3.899262   26.596648    ( 0.0000,  0.0000,  0.0000)
  74 O      3.272130    4.554103   23.624334    ( 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  14:41:59  -4.55   +inf  -616.709542    3      1      
iter:   2  14:44:38  -5.15  -4.19  -616.707463    2      1      
iter:   3  14:47:19  -5.51  -4.00  -616.709088    3      1      
iter:   4  14:49:59  -5.79  -4.77  -616.708877    2      1      
iter:   5  14:52:39  -5.82  -4.76  -616.708927    2      1      
iter:   6  14:55:19  -5.84  -5.00  -616.709079    3      1      
iter:   7  14:57:58  -6.02  -5.04  -616.708992    2      1      
iter:   8  15:00:39  -6.30  -5.26  -616.708986    2      1      
iter:   9  15:03:19  -6.55  -5.37  -616.708980    2      1      
iter:  10  15:05:59  -6.74  -5.42  -616.708981    2      1      
iter:  11  15:08:38  -6.90  -5.42  -616.709019    2      1      
iter:  12  15:11:21  -7.02  -5.33  -616.708970    2      1      
iter:  13  15:13:57  -7.10  -5.41  -616.708961    2      1      
iter:  14  15:16:38  -7.41  -5.33  -616.708962    1      1      

Converged after 14 iterations.

Dipole moment: (-48.251117, -51.096436, -0.940926) |e|*Ang

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

Kinetic:       +668.039613
Potential:     -827.551267
External:        +0.000000
XC:            -488.549670
Entropy (-ST):   -0.515695
Local:          +31.610210
--------------------------
Free energy:   -616.966809
Extrapolated:  -616.708962

Fermi level: -7.62413

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79714    0.18876
  0   295     -7.66961    0.13595
  0   296     -7.49500    0.04792
  0   297     -6.47231    0.00000

  1   294     -7.77862    0.36630
  1   295     -7.75140    0.34720
  1   296     -7.55209    0.14547
  1   297     -6.24451    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98109
  1 Ti   -0.00009    0.00524   -3.01760
  2 Ti    0.00009   -0.00124    3.23756
  3 O    -2.33966   -0.00033   -1.01833
  4 O     2.33940   -0.00033   -1.01830
  5 O    -0.00017   -0.00498    0.67330
  6 O    -0.00034    0.00372   -1.94719
  7 Ti    0.00346    0.00251    2.35767
  8 Ti   -0.00206    0.08508   -0.26775
  9 O    -0.65929    0.00311   -0.08203
 10 O     0.65333    0.00998   -0.09334
 11 O    -0.01014    0.02175   -1.24344
 12 O     0.00021    0.00221    0.00423
 13 Ti    0.00001   -0.00470   -0.01348
 14 Ti   -0.00160   -0.02546    0.02243
 15 O    -0.00203   -0.02249    0.00011
 16 O     0.00679   -0.01041   -0.01116
 17 O     0.01081    0.00350    0.01766
 18 O     0.01249   -0.01342   -0.01671
 19 Ti    0.00413   -0.00528    0.02360
 20 Ti   -0.00536    0.02673   -0.23577
 21 O    -0.04469    0.04257    0.06659
 22 O     0.04335    0.04342    0.04718
 23 O    -0.01058   -0.00503   -0.01027
 24 O     0.00002    0.00206    1.98035
 25 Ti    0.00001   -0.00667   -3.00399
 26 Ti    0.00011   -0.00026    3.23595
 27 O    -2.33903    0.00081   -1.01779
 28 O     2.33876    0.00085   -1.01782
 29 O    -0.00083    0.00866    0.68283
 30 O    -0.00032    0.00416   -1.94591
 31 Ti    0.00235    0.01300    2.37928
 32 Ti   -0.00418   -0.02424   -0.25295
 33 O    -0.70139    0.02512   -0.05196
 34 O     0.69790    0.02190   -0.05876
 35 O    -0.01122    0.03597   -1.23849
 36 O     0.00081   -0.01659    0.00502
 37 Ti    0.00171    0.00873   -0.01506
 38 Ti    0.00032   -0.00057    0.00462
 39 O     0.00771   -0.00337    0.00270
 40 O     0.00322   -0.00096    0.00247
 41 O    -0.00209   -0.01758    0.00871
 42 O    -0.00181   -0.00634   -0.01657
 43 Ti    0.00161    0.00402    0.03152
 44 Ti    0.02056    0.00088   -0.11894
 45 O    -0.03131   -0.07077    0.03793
 46 O     0.03807   -0.06789    0.04757
 47 O     0.00600    0.01032   -0.01969
 48 O     0.00006   -0.00051    1.98265
 49 Ti   -0.00014   -0.00079   -3.01048
 50 Ti    0.00012    0.00218    3.23710
 51 O    -2.33854   -0.00035   -1.01757
 52 O     2.33826   -0.00030   -1.01748
 53 O    -0.00136    0.01593    0.69784
 54 O    -0.00039   -0.00040   -1.94672
 55 Ti    0.00562   -0.00948    2.37898
 56 Ti   -0.00519   -0.05427   -0.29893
 57 O    -0.70942    0.02990   -0.04052
 58 O     0.70252    0.02715   -0.05519
 59 O    -0.00855    0.04717   -1.24769
 60 O     0.00584   -0.00914   -0.00181
 61 Ti   -0.00426   -0.01144   -0.01770
 62 Ti   -0.00526    0.00488    0.01758
 63 O    -0.00061   -0.01569    0.00622
 64 O     0.00428    0.00228   -0.00500
 65 O     0.01347   -0.00760    0.01019
 66 O     0.00052    0.00276   -0.03529
 67 Ti    0.00119    0.01182    0.04050
 68 Ti    0.00985   -0.04951    0.01797
 69 O    -0.00363    0.02467   -0.03127
 70 O     0.00924    0.02597   -0.00835
 71 O     0.00207   -0.02791   -0.01979
 72 N     0.12067   -0.00202    0.05167
 73 N    -0.09203   -0.03318    0.09875
 74 O    -0.02596   -0.05486    0.05706

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.910511    3.618584   26.707093    ( 0.0000,  0.0000,  0.0000)
  73 N      3.973650    3.897249   26.591494    ( 0.0000,  0.0000,  0.0000)
  74 O      3.273980    4.552344   23.624937    ( 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  15:37:58  -3.85   +inf  -616.709463    3      1      
iter:   2  15:40:38  -4.52  -4.19  -616.707236    3      1      
iter:   3  15:43:17  -4.86  -4.01  -616.708560    2      1      
iter:   4  15:45:57  -5.12  -4.53  -616.708585    2      1      
iter:   5  15:48:40  -5.16  -4.52  -616.708559    2      1      
iter:   6  15:51:15  -5.20  -4.69  -616.708752    2      1      
iter:   7  15:53:55  -5.26  -4.77  -616.708579    2      1      
iter:   8  15:56:35  -5.60  -4.90  -616.708623    2      1      
iter:   9  15:59:16  -5.76  -4.97  -616.708630    2      1      
iter:  10  16:01:56  -5.90  -4.98  -616.708633    2      1      
iter:  11  16:04:36  -5.96  -4.98  -616.708584    2      1      
iter:  12  16:07:16  -6.29  -4.86  -616.708554    2      1      
iter:  13  16:09:55  -6.36  -4.88  -616.708668    2      1      
iter:  14  16:12:36  -6.95  -5.13  -616.708622    2      1      
iter:  15  16:15:15  -6.95  -5.24  -616.708649    2      1      
iter:  16  16:17:54  -7.28  -5.35  -616.708615    2      1      
iter:  17  16:20:34  -7.95  -5.55  -616.708619    2      1      

Converged after 17 iterations.

Dipole moment: (-48.251570, -51.096285, -0.940473) |e|*Ang

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

Kinetic:       +668.056544
Potential:     -827.563676
External:        +0.000000
XC:            -488.553395
Entropy (-ST):   -0.515727
Local:          +31.609772
--------------------------
Free energy:   -616.966482
Extrapolated:  -616.708619

Fermi level: -7.62367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79673    0.18878
  0   295     -7.66931    0.13603
  0   296     -7.49461    0.04794
  0   297     -6.47182    0.00000

  1   294     -7.77826    0.36636
  1   295     -7.75098    0.34724
  1   296     -7.55169    0.14553
  1   297     -6.24402    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98133
  1 Ti   -0.00009    0.00523   -3.01728
  2 Ti    0.00009   -0.00123    3.23777
  3 O    -2.33971   -0.00033   -1.01828
  4 O     2.33945   -0.00033   -1.01825
  5 O    -0.00017   -0.00498    0.67340
  6 O    -0.00034    0.00372   -1.94712
  7 Ti    0.00347    0.00252    2.35741
  8 Ti   -0.00207    0.08507   -0.26794
  9 O    -0.65938    0.00310   -0.08208
 10 O     0.65342    0.00997   -0.09339
 11 O    -0.01013    0.02176   -1.24343
 12 O     0.00020    0.00223    0.00442
 13 Ti    0.00001   -0.00472   -0.01343
 14 Ti   -0.00157   -0.02546    0.02248
 15 O    -0.00196   -0.02245    0.00016
 16 O     0.00672   -0.01036   -0.01116
 17 O     0.01079    0.00359    0.01788
 18 O     0.01252   -0.01335   -0.01674
 19 Ti    0.00402   -0.00594    0.02342
 20 Ti   -0.00543    0.02587   -0.23577
 21 O    -0.04513    0.04256    0.06657
 22 O     0.04375    0.04340    0.04713
 23 O    -0.01070   -0.00460   -0.00989
 24 O     0.00002    0.00206    1.98059
 25 Ti    0.00001   -0.00667   -3.00367
 26 Ti    0.00011   -0.00026    3.23616
 27 O    -2.33908    0.00081   -1.01774
 28 O     2.33881    0.00085   -1.01776
 29 O    -0.00083    0.00866    0.68297
 30 O    -0.00033    0.00417   -1.94585
 31 Ti    0.00236    0.01299    2.37902
 32 Ti   -0.00418   -0.02426   -0.25320
 33 O    -0.70148    0.02513   -0.05202
 34 O     0.69799    0.02191   -0.05882
 35 O    -0.01121    0.03597   -1.23851
 36 O     0.00079   -0.01661    0.00521
 37 Ti    0.00160    0.00863   -0.01511
 38 Ti    0.00042   -0.00056    0.00504
 39 O     0.00784   -0.00338    0.00278
 40 O     0.00314   -0.00100    0.00251
 41 O    -0.00212   -0.01761    0.00947
 42 O    -0.00179   -0.00635   -0.01657
 43 Ti    0.00152    0.00450    0.03183
 44 Ti    0.02326   -0.00184   -0.10253
 45 O    -0.03239   -0.06902    0.03707
 46 O     0.03947   -0.06595    0.04809
 47 O     0.00623    0.01014   -0.01883
 48 O     0.00006   -0.00051    1.98288
 49 Ti   -0.00014   -0.00080   -3.01016
 50 Ti    0.00012    0.00217    3.23731
 51 O    -2.33860   -0.00035   -1.01751
 52 O     2.33832   -0.00030   -1.01742
 53 O    -0.00136    0.01593    0.69796
 54 O    -0.00039   -0.00042   -1.94666
 55 Ti    0.00563   -0.00948    2.37869
 56 Ti   -0.00519   -0.05425   -0.29915
 57 O    -0.70951    0.02989   -0.04059
 58 O     0.70260    0.02714   -0.05526
 59 O    -0.00854    0.04718   -1.24769
 60 O     0.00583   -0.00914   -0.00168
 61 Ti   -0.00438   -0.01128   -0.01751
 62 Ti   -0.00522    0.00487    0.01808
 63 O    -0.00046   -0.01573    0.00634
 64 O     0.00417    0.00227   -0.00491
 65 O     0.01345   -0.00767    0.01057
 66 O     0.00055    0.00274   -0.03543
 67 Ti    0.00128    0.01206    0.04037
 68 Ti    0.00962   -0.04904    0.01712
 69 O    -0.00523    0.02270   -0.03045
 70 O     0.01114    0.02388   -0.00605
 71 O     0.00200   -0.02801   -0.01952
 72 N     0.07391    0.02770    0.03274
 73 N    -0.03127   -0.04424    0.05028
 74 O    -0.02274   -0.04275    0.03896

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.909964    3.620827   26.703327    ( 0.0000,  0.0000,  0.0000)
  73 N      3.972692    3.894668   26.585724    ( 0.0000,  0.0000,  0.0000)
  74 O      3.274942    4.550456   23.625923    ( 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  16:41:40  -3.71   +inf  -616.709901    4      1      
iter:   2  16:44:00  -4.29  -3.78  -616.705552    3      1      
iter:   3  16:46:21  -4.64  -3.61  -616.708621    3      1      
iter:   4  16:48:42  -4.91  -4.32  -616.708073    2      1      
iter:   5  16:51:03  -4.94  -4.26  -616.708180    3      1      
iter:   6  16:53:26  -4.96  -4.51  -616.708693    3      1      
iter:   7  16:55:44  -5.05  -4.56  -616.708451    3      1      
iter:   8  16:58:06  -5.39  -4.64  -616.708303    2      1      
iter:   9  17:00:27  -5.53  -4.80  -616.708339    3      1      
iter:  10  17:02:48  -5.77  -4.93  -616.708311    2      1      
iter:  11  17:05:09  -5.97  -4.96  -616.708348    2      1      
iter:  12  17:07:30  -6.22  -5.04  -616.708268    2      1      
iter:  13  17:09:51  -6.39  -5.05  -616.708335    3      1      
iter:  14  17:12:13  -6.67  -5.34  -616.708345    2      1      
iter:  15  17:14:34  -6.87  -5.37  -616.708372    2      1      
iter:  16  17:16:55  -7.08  -5.38  -616.708317    2      1      
iter:  17  17:19:16  -7.39  -5.62  -616.708322    2      1      
iter:  18  17:21:37  -7.53  -5.64  -616.708329    2      1      

Converged after 18 iterations.

Dipole moment: (-48.251716, -51.095937, -0.940379) |e|*Ang

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

Kinetic:       +668.206698
Potential:     -827.682385
External:        +0.000000
XC:            -488.584297
Entropy (-ST):   -0.515867
Local:          +31.609589
--------------------------
Free energy:   -616.966263
Extrapolated:  -616.708329

Fermi level: -7.62369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79671    0.18876
  0   295     -7.66959    0.13617
  0   296     -7.49478    0.04800
  0   297     -6.47180    0.00000

  1   294     -7.77840    0.36644
  1   295     -7.75114    0.34734
  1   296     -7.55188    0.14569
  1   297     -6.24400    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98103
  1 Ti   -0.00009    0.00523   -3.01754
  2 Ti    0.00009   -0.00124    3.23745
  3 O    -2.33964   -0.00033   -1.01840
  4 O     2.33938   -0.00033   -1.01836
  5 O    -0.00017   -0.00498    0.67343
  6 O    -0.00034    0.00372   -1.94710
  7 Ti    0.00346    0.00254    2.35733
  8 Ti   -0.00207    0.08506   -0.26814
  9 O    -0.65935    0.00310   -0.08210
 10 O     0.65339    0.00998   -0.09341
 11 O    -0.01012    0.02176   -1.24351
 12 O     0.00020    0.00220    0.00456
 13 Ti    0.00002   -0.00475   -0.01375
 14 Ti   -0.00157   -0.02549    0.02225
 15 O    -0.00191   -0.02235    0.00024
 16 O     0.00667   -0.01026   -0.01107
 17 O     0.01079    0.00367    0.01847
 18 O     0.01252   -0.01316   -0.01620
 19 Ti    0.00402   -0.00612    0.02427
 20 Ti   -0.00541    0.02406   -0.23545
 21 O    -0.04547    0.04263    0.06689
 22 O     0.04403    0.04350    0.04747
 23 O    -0.01069   -0.00421   -0.00930
 24 O     0.00002    0.00206    1.98029
 25 Ti    0.00001   -0.00667   -3.00394
 26 Ti    0.00011   -0.00026    3.23584
 27 O    -2.33901    0.00081   -1.01786
 28 O     2.33874    0.00085   -1.01788
 29 O    -0.00083    0.00866    0.68299
 30 O    -0.00032    0.00417   -1.94584
 31 Ti    0.00236    0.01296    2.37894
 32 Ti   -0.00419   -0.02427   -0.25341
 33 O    -0.70145    0.02512   -0.05204
 34 O     0.69797    0.02190   -0.05884
 35 O    -0.01121    0.03596   -1.23859
 36 O     0.00079   -0.01663    0.00542
 37 Ti    0.00159    0.00854   -0.01566
 38 Ti    0.00043   -0.00052    0.00504
 39 O     0.00790   -0.00347    0.00284
 40 O     0.00307   -0.00109    0.00259
 41 O    -0.00211   -0.01773    0.01010
 42 O    -0.00176   -0.00650   -0.01620
 43 Ti    0.00151    0.00398    0.03266
 44 Ti    0.02530   -0.00545   -0.07708
 45 O    -0.03339   -0.06692    0.03667
 46 O     0.04048   -0.06378    0.04861
 47 O     0.00672    0.01003   -0.01825
 48 O     0.00006   -0.00051    1.98259
 49 Ti   -0.00014   -0.00079   -3.01043
 50 Ti    0.00012    0.00218    3.23699
 51 O    -2.33852   -0.00035   -1.01763
 52 O     2.33824   -0.00030   -1.01754
 53 O    -0.00136    0.01593    0.69797
 54 O    -0.00039   -0.00041   -1.94664
 55 Ti    0.00563   -0.00947    2.37859
 56 Ti   -0.00519   -0.05423   -0.29934
 57 O    -0.70948    0.02989   -0.04062
 58 O     0.70257    0.02714   -0.05529
 59 O    -0.00854    0.04718   -1.24778
 60 O     0.00583   -0.00911   -0.00154
 61 Ti   -0.00439   -0.01112   -0.01801
 62 Ti   -0.00522    0.00486    0.01815
 63 O    -0.00037   -0.01575    0.00639
 64 O     0.00408    0.00226   -0.00485
 65 O     0.01345   -0.00768    0.01102
 66 O     0.00054    0.00267   -0.03504
 67 Ti    0.00131    0.01283    0.04076
 68 Ti    0.00963   -0.04714    0.01675
 69 O    -0.00703    0.02040   -0.02865
 70 O     0.01298    0.02148   -0.00322
 71 O     0.00201   -0.02815   -0.01919
 72 N    -0.10136   -0.00649    0.01293
 73 N     0.16326    0.03080    0.03299
 74 O    -0.02455   -0.01985    0.00671

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
        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      2.909858    3.622664   26.700844    ( 0.0000,  0.0000,  0.0000)
  73 N      3.972314    3.894852   26.582176    ( 0.0000,  0.0000,  0.0000)
  74 O      3.272294    4.549655   23.626744    ( 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  18:07:09  -4.12   +inf  -616.708749    3      1      
iter:   2  18:09:30  -4.83  -4.27  -616.706994    2      1      
iter:   3  18:11:51  -5.21  -4.09  -616.708031    2      1      
iter:   4  18:14:12  -5.47  -4.58  -616.708014    2      1      
iter:   5  18:16:34  -5.68  -4.57  -616.708057    2      1      
iter:   6  18:18:55  -5.38  -4.64  -616.708251    3      1      
iter:   7  18:21:16  -5.45  -4.90  -616.708160    2      1      
iter:   8  18:23:37  -5.94  -5.06  -616.708172    2      1      
iter:   9  18:26:03  -6.19  -5.12  -616.708150    1      1      
iter:  10  18:28:19  -6.39  -5.21  -616.708159    2      1      
iter:  11  18:30:40  -6.63  -5.20  -616.708152    2      1      
iter:  12  18:33:02  -6.86  -5.27  -616.708126    2      1      
iter:  13  18:35:23  -7.21  -5.35  -616.708168    2      1      
iter:  14  18:37:52  -7.26  -5.30  -616.708134    2      1      
iter:  15  18:40:28  -7.61  -5.48  -616.708176    2      1      

Converged after 15 iterations.

Dipole moment: (-48.251151, -51.095713, -0.941026) |e|*Ang

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

Kinetic:       +668.252495
Potential:     -827.720233
External:        +0.000000
XC:            -488.592520
Entropy (-ST):   -0.515857
Local:          +31.610011
--------------------------
Free energy:   -616.966104
Extrapolated:  -616.708176

Fermi level: -7.62404

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79723    0.18881
  0   295     -7.67009    0.13625
  0   296     -7.49521    0.04803
  0   297     -6.47229    0.00000

  1   294     -7.77886    0.36651
  1   295     -7.75153    0.34737
  1   296     -7.55230    0.14576
  1   297     -6.24449    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00066    1.98187
  1 Ti   -0.00009    0.00523   -3.01715
  2 Ti    0.00009   -0.00123    3.23791
  3 O    -2.33975   -0.00033   -1.01809
  4 O     2.33949   -0.00033   -1.01806
  5 O    -0.00017   -0.00498    0.67358
  6 O    -0.00034    0.00371   -1.94718
  7 Ti    0.00347    0.00255    2.35731
  8 Ti   -0.00207    0.08508   -0.26809
  9 O    -0.65938    0.00311   -0.08213
 10 O     0.65342    0.00998   -0.09344
 11 O    -0.01013    0.02176   -1.24360
 12 O     0.00020    0.00223    0.00469
 13 Ti   -0.00001   -0.00473   -0.01364
 14 Ti   -0.00157   -0.02539    0.02254
 15 O    -0.00181   -0.02231    0.00037
 16 O     0.00658   -0.01023   -0.01090
 17 O     0.01079    0.00375    0.01924
 18 O     0.01249   -0.01296   -0.01579
 19 Ti    0.00402   -0.00616    0.02350
 20 Ti   -0.00536    0.02247   -0.23729
 21 O    -0.04574    0.04262    0.06610
 22 O     0.04441    0.04349    0.04667
 23 O    -0.01064   -0.00394   -0.01072
 24 O     0.00002    0.00206    1.98115
 25 Ti    0.00001   -0.00667   -3.00354
 26 Ti    0.00011   -0.00026    3.23630
 27 O    -2.33912    0.00081   -1.01755
 28 O     2.33885    0.00085   -1.01758
 29 O    -0.00083    0.00866    0.68314
 30 O    -0.00032    0.00417   -1.94591
 31 Ti    0.00236    0.01297    2.37896
 32 Ti   -0.00419   -0.02428   -0.25338
 33 O    -0.70149    0.02512   -0.05205
 34 O     0.69800    0.02190   -0.05885
 35 O    -0.01120    0.03596   -1.23866
 36 O     0.00079   -0.01664    0.00561
 37 Ti    0.00165    0.00858   -0.01573
 38 Ti    0.00038   -0.00058    0.00545
 39 O     0.00799   -0.00350    0.00296
 40 O     0.00296   -0.00110    0.00273
 41 O    -0.00209   -0.01778    0.01074
 42 O    -0.00181   -0.00660   -0.01583
 43 Ti    0.00153    0.00357    0.03143
 44 Ti    0.02313   -0.00549   -0.05624
 45 O    -0.03466   -0.06457    0.03743
 46 O     0.04138   -0.06172    0.04696
 47 O     0.00585    0.01019   -0.01950
 48 O     0.00006   -0.00052    1.98342
 49 Ti   -0.00014   -0.00079   -3.01004
 50 Ti    0.00012    0.00218    3.23744
 51 O    -2.33863   -0.00035   -1.01732
 52 O     2.33836   -0.00030   -1.01724
 53 O    -0.00136    0.01593    0.69812
 54 O    -0.00039   -0.00040   -1.94672
 55 Ti    0.00563   -0.00950    2.37860
 56 Ti   -0.00520   -0.05425   -0.29932
 57 O    -0.70951    0.02989   -0.04064
 58 O     0.70261    0.02714   -0.05530
 59 O    -0.00854    0.04718   -1.24787
 60 O     0.00583   -0.00913   -0.00144
 61 Ti   -0.00433   -0.01117   -0.01803
 62 Ti   -0.00522    0.00481    0.01852
 63 O    -0.00027   -0.01576    0.00649
 64 O     0.00396    0.00222   -0.00473
 65 O     0.01344   -0.00771    0.01167
 66 O     0.00055    0.00257   -0.03477
 67 Ti    0.00115    0.01332    0.03994
 68 Ti    0.00988   -0.04573    0.01519
 69 O    -0.00893    0.01807   -0.02637
 70 O     0.01446    0.01922   -0.00339
 71 O     0.00205   -0.02856   -0.02034
 72 N    -0.18126   -0.01327    0.02032
 73 N     0.23309    0.05227    0.03523
 74 O    -0.02712   -0.00998   -0.01862

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        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      2.908608    3.628772   26.693198    ( 0.0000,  0.0000,  0.0000)
  73 N      3.972360    3.894940   26.572068    ( 0.0000,  0.0000,  0.0000)
  74 O      3.265235    4.547649   23.628671    ( 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  19:21:42  -3.20   +inf  -616.705162    3      1      
iter:   2  19:24:09  -3.82  -3.48  -616.722017    3      1      
iter:   3  19:26:42  -4.22  -3.29  -616.706941    3      1      
iter:   4  19:29:15  -4.50  -4.18  -616.706861    3      1      
iter:   5  19:31:52  -4.55  -4.22  -616.708021    3      1      
iter:   6  19:34:29  -4.47  -4.17  -616.706424    3      1      
iter:   7  19:37:05  -4.89  -4.43  -616.707089    3      1      
iter:   8  19:39:42  -5.03  -4.63  -616.706991    3      1      
iter:   9  19:42:20  -5.16  -4.74  -616.707084    3      1      
iter:  10  19:44:52  -5.43  -4.81  -616.707024    2      1      
iter:  11  19:47:29  -5.64  -4.91  -616.707011    2      1      
iter:  12  19:50:04  -5.78  -4.95  -616.707048    2      1      
iter:  13  19:52:41  -5.96  -4.81  -616.707133    2      1      
iter:  14  19:55:18  -6.31  -4.96  -616.707002    2      1      
iter:  15  19:57:54  -6.59  -5.09  -616.707021    2      1      
iter:  16  20:00:27  -6.82  -5.13  -616.706983    2      1      
iter:  17  20:03:03  -6.99  -5.27  -616.706974    2      1      
iter:  18  20:05:34  -7.35  -5.22  -616.706978    2      1      
iter:  19  20:08:12  -7.35  -5.20  -616.707023    2      1      
iter:  20  20:10:51  -7.73  -5.32  -616.706998    2      1      

Converged after 20 iterations.

Dipole moment: (-48.249635, -51.095305, -0.941201) |e|*Ang

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

Kinetic:       +668.114987
Potential:     -827.608153
External:        +0.000000
XC:            -488.564121
Entropy (-ST):   -0.516165
Local:          +31.608371
--------------------------
Free energy:   -616.965081
Extrapolated:  -616.706998

Fermi level: -7.62426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79733    0.18878
  0   295     -7.67088    0.13655
  0   296     -7.49577    0.04816
  0   297     -6.47245    0.00000

  1   294     -7.77940    0.36672
  1   295     -7.75204    0.34759
  1   296     -7.55288    0.14612
  1   297     -6.24465    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98186
  1 Ti   -0.00009    0.00523   -3.01720
  2 Ti    0.00009   -0.00124    3.23802
  3 O    -2.33974   -0.00033   -1.01810
  4 O     2.33948   -0.00033   -1.01806
  5 O    -0.00017   -0.00498    0.67351
  6 O    -0.00034    0.00372   -1.94724
  7 Ti    0.00347    0.00256    2.35758
  8 Ti   -0.00207    0.08507   -0.26808
  9 O    -0.65938    0.00311   -0.08207
 10 O     0.65342    0.00998   -0.09339
 11 O    -0.01014    0.02176   -1.24352
 12 O     0.00021    0.00229    0.00492
 13 Ti   -0.00009   -0.00481   -0.01424
 14 Ti   -0.00155   -0.02556    0.02174
 15 O    -0.00175   -0.02223    0.00026
 16 O     0.00651   -0.01015   -0.01090
 17 O     0.01078    0.00394    0.02061
 18 O     0.01254   -0.01266   -0.01489
 19 Ti    0.00439   -0.00663    0.02341
 20 Ti   -0.00547    0.01897   -0.23844
 21 O    -0.04654    0.04271    0.06541
 22 O     0.04549    0.04363    0.04594
 23 O    -0.01033   -0.00293   -0.01180
 24 O     0.00002    0.00206    1.98112
 25 Ti    0.00001   -0.00667   -3.00361
 26 Ti    0.00011   -0.00026    3.23640
 27 O    -2.33911    0.00081   -1.01756
 28 O     2.33884    0.00085   -1.01758
 29 O    -0.00083    0.00866    0.68310
 30 O    -0.00032    0.00417   -1.94597
 31 Ti    0.00235    0.01297    2.37922
 32 Ti   -0.00418   -0.02429   -0.25342
 33 O    -0.70149    0.02513   -0.05198
 34 O     0.69800    0.02191   -0.05879
 35 O    -0.01121    0.03596   -1.23855
 36 O     0.00080   -0.01667    0.00597
 37 Ti    0.00177    0.00818   -0.01695
 38 Ti    0.00033   -0.00050    0.00479
 39 O     0.00813   -0.00358    0.00276
 40 O     0.00278   -0.00114    0.00252
 41 O    -0.00226   -0.01789    0.01217
 42 O    -0.00159   -0.00672   -0.01525
 43 Ti    0.00265    0.00270    0.03182
 44 Ti    0.01203   -0.00892   -0.00644
 45 O    -0.03851   -0.05960    0.04032
 46 O     0.04398   -0.05695    0.04393
 47 O     0.00445    0.00989   -0.01955
 48 O     0.00006   -0.00051    1.98341
 49 Ti   -0.00014   -0.00079   -3.01010
 50 Ti    0.00012    0.00218    3.23755
 51 O    -2.33862   -0.00035   -1.01733
 52 O     2.33835   -0.00030   -1.01724
 53 O    -0.00136    0.01593    0.69806
 54 O    -0.00039   -0.00041   -1.94679
 55 Ti    0.00562   -0.00951    2.37884
 56 Ti   -0.00520   -0.05422   -0.29931
 57 O    -0.70950    0.02989   -0.04058
 58 O     0.70260    0.02713   -0.05525
 59 O    -0.00855    0.04719   -1.24781
 60 O     0.00584   -0.00916   -0.00123
 61 Ti   -0.00419   -0.01064   -0.01908
 62 Ti   -0.00522    0.00491    0.01818
 63 O    -0.00013   -0.01576    0.00631
 64 O     0.00377    0.00218   -0.00494
 65 O     0.01340   -0.00779    0.01306
 66 O     0.00065    0.00232   -0.03406
 67 Ti    0.00174    0.01483    0.03966
 68 Ti    0.01035   -0.04233    0.01289
 69 O    -0.01359    0.01293   -0.02138
 70 O     0.01770    0.01390   -0.00427
 71 O     0.00245   -0.02916   -0.02165
 72 N    -0.21311   -0.07054    0.07551
 73 N     0.20733    0.07442    0.10640
 74 O    -0.02696    0.00294   -0.07425

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        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      2.906664    3.634360   26.685320    ( 0.0000,  0.0000,  0.0000)
  73 N      3.971941    3.894889   26.561958    ( 0.0000,  0.0000,  0.0000)
  74 O      3.259071    4.545881   23.629533    ( 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  20:31:29  -3.23   +inf  -616.705427    4      1      
iter:   2  20:34:07  -3.93  -3.74  -616.711043    3      1      
iter:   3  20:36:42  -4.31  -3.60  -616.705512    3      1      
iter:   4  20:39:16  -4.58  -4.13  -616.706098    3      1      
iter:   5  20:41:53  -4.59  -4.25  -616.705665    3      1      
iter:   6  20:44:30  -4.56  -4.39  -616.705923    3      1      
iter:   7  20:47:07  -4.82  -4.56  -616.705825    3      1      
iter:   8  20:49:42  -4.97  -4.71  -616.705881    3      1      
iter:   9  20:52:20  -5.25  -4.86  -616.705930    2      1      
iter:  10  20:54:56  -5.48  -4.93  -616.705891    2      1      
iter:  11  20:57:34  -5.47  -4.92  -616.705946    3      1      
iter:  12  21:00:08  -5.51  -4.86  -616.705914    3      1      
iter:  13  21:02:45  -5.81  -4.85  -616.705783    2      1      
iter:  14  21:05:20  -6.18  -4.69  -616.705694    3      1      
iter:  15  21:07:56  -6.10  -4.72  -616.705892    2      1      
iter:  16  21:10:34  -6.43  -4.95  -616.705968    2      1      
iter:  17  21:13:11  -6.43  -4.85  -616.705844    3      1      
iter:  18  21:15:49  -6.85  -5.01  -616.705868    2      1      
iter:  19  21:18:26  -7.20  -5.12  -616.705911    2      1      
iter:  20  21:20:59  -7.31  -5.28  -616.705929    2      1      
iter:  21  21:23:36  -7.57  -5.42  -616.705899    2      1      

Converged after 21 iterations.

Dipole moment: (-48.248305, -51.095104, -0.940989) |e|*Ang

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

Kinetic:       +668.005600
Potential:     -827.519598
External:        +0.000000
XC:            -488.541790
Entropy (-ST):   -0.516309
Local:          +31.608044
--------------------------
Free energy:   -616.964054
Extrapolated:  -616.705899

Fermi level: -7.62412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79710    0.18875
  0   295     -7.67096    0.13667
  0   296     -7.49576    0.04821
  0   297     -6.47214    0.00000

  1   294     -7.77936    0.36678
  1   295     -7.75203    0.34768
  1   296     -7.55288    0.14625
  1   297     -6.24434    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98150
  1 Ti   -0.00009    0.00523   -3.01710
  2 Ti    0.00009   -0.00124    3.23814
  3 O    -2.33970   -0.00033   -1.01823
  4 O     2.33945   -0.00033   -1.01819
  5 O    -0.00017   -0.00498    0.67351
  6 O    -0.00034    0.00374   -1.94708
  7 Ti    0.00349    0.00259    2.35719
  8 Ti   -0.00209    0.08500   -0.26863
  9 O    -0.65943    0.00311   -0.08212
 10 O     0.65346    0.00999   -0.09344
 11 O    -0.01013    0.02175   -1.24345
 12 O     0.00019    0.00218    0.00511
 13 Ti   -0.00028   -0.00498   -0.01465
 14 Ti   -0.00140   -0.02569    0.02139
 15 O    -0.00166   -0.02216    0.00016
 16 O     0.00645   -0.01007   -0.01097
 17 O     0.01068    0.00406    0.02122
 18 O     0.01265   -0.01253   -0.01480
 19 Ti    0.00465   -0.00690    0.02356
 20 Ti   -0.00593    0.01789   -0.23906
 21 O    -0.04667    0.04261    0.06538
 22 O     0.04606    0.04357    0.04572
 23 O    -0.01024   -0.00277   -0.01226
 24 O     0.00002    0.00206    1.98076
 25 Ti    0.00001   -0.00667   -3.00352
 26 Ti    0.00011   -0.00026    3.23651
 27 O    -2.33907    0.00081   -1.01769
 28 O     2.33880    0.00085   -1.01771
 29 O    -0.00083    0.00866    0.68310
 30 O    -0.00032    0.00417   -1.94583
 31 Ti    0.00236    0.01286    2.37871
 32 Ti   -0.00420   -0.02428   -0.25405
 33 O    -0.70153    0.02512   -0.05211
 34 O     0.69804    0.02190   -0.05890
 35 O    -0.01118    0.03596   -1.23859
 36 O     0.00076   -0.01667    0.00629
 37 Ti    0.00166    0.00831   -0.01717
 38 Ti    0.00047   -0.00030    0.00503
 39 O     0.00822   -0.00367    0.00293
 40 O     0.00270   -0.00116    0.00265
 41 O    -0.00263   -0.01802    0.01279
 42 O    -0.00144   -0.00681   -0.01511
 43 Ti    0.00332    0.00325    0.03209
 44 Ti    0.00457   -0.01120    0.01341
 45 O    -0.04009   -0.05694    0.04314
 46 O     0.04505   -0.05488    0.04077
 47 O     0.00181    0.00999   -0.01999
 48 O     0.00006   -0.00051    1.98306
 49 Ti   -0.00014   -0.00080   -3.01001
 50 Ti    0.00012    0.00218    3.23766
 51 O    -2.33859   -0.00035   -1.01746
 52 O     2.33831   -0.00030   -1.01737
 53 O    -0.00136    0.01593    0.69804
 54 O    -0.00039   -0.00042   -1.94662
 55 Ti    0.00564   -0.00943    2.37836
 56 Ti   -0.00522   -0.05417   -0.29980
 57 O    -0.70955    0.02989   -0.04069
 58 O     0.70265    0.02713   -0.05535
 59 O    -0.00854    0.04720   -1.24774
 60 O     0.00582   -0.00906   -0.00102
 61 Ti   -0.00430   -0.01054   -0.01922
 62 Ti   -0.00505    0.00486    0.01826
 63 O    -0.00004   -0.01573    0.00647
 64 O     0.00369    0.00214   -0.00484
 65 O     0.01324   -0.00789    0.01352
 66 O     0.00084    0.00228   -0.03413
 67 Ti    0.00222    0.01461    0.03977
 68 Ti    0.01014   -0.04146    0.01188
 69 O    -0.01624    0.01026   -0.01611
 70 O     0.01961    0.01161   -0.00497
 71 O     0.00262   -0.02926   -0.02211
 72 N    -0.19201   -0.02967    0.03494
 73 N     0.16043    0.04720    0.03584
 74 O    -0.03687   -0.00283   -0.09984

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        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      2.904726    3.639860   26.677650    ( 0.0000,  0.0000,  0.0000)
  73 N      3.971527    3.893842   26.552123    ( 0.0000,  0.0000,  0.0000)
  74 O      3.254376    4.543862   23.629862    ( 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  21:51:31  -3.27   +inf  -616.706340    4      1      
iter:   2  21:54:08  -3.95  -4.03  -616.703694    3      1      
iter:   3  21:56:41  -4.29  -3.96  -616.705231    2      1      
iter:   4  21:59:17  -4.55  -4.32  -616.705152    2      1      
iter:   5  22:01:50  -4.68  -4.34  -616.705046    3      1      
iter:   6  22:04:24  -4.46  -4.43  -616.705054    3      1      
iter:   7  22:07:02  -4.84  -4.81  -616.705076    2      1      
iter:   8  22:09:39  -5.06  -4.86  -616.705071    2      1      
iter:   9  22:12:16  -5.08  -4.83  -616.704997    3      1      
iter:  10  22:14:54  -5.36  -4.78  -616.705161    2      1      
iter:  11  22:17:30  -5.46  -4.84  -616.705086    2      1      
iter:  12  22:20:07  -5.57  -4.84  -616.705089    2      1      
iter:  13  22:22:43  -5.93  -4.80  -616.705078    3      1      
iter:  14  22:25:20  -6.10  -4.80  -616.705073    2      1      
iter:  15  22:27:52  -6.16  -4.80  -616.705028    3      1      
iter:  16  22:30:29  -6.35  -4.74  -616.704990    2      1      
iter:  17  22:33:07  -6.49  -4.71  -616.704771    3      1      
iter:  18  22:35:44  -6.14  -4.55  -616.705139    3      1      
iter:  19  22:38:21  -6.45  -4.80  -616.705186    2      1      
iter:  20  22:40:51  -6.07  -4.72  -616.705128    2      1      
iter:  21  22:43:25  -6.03  -4.73  -616.705091    3      1      
iter:  22  22:46:02  -6.48  -4.78  -616.705138    2      1      
iter:  23  22:48:38  -6.57  -4.87  -616.704920    2      1      
iter:  24  22:51:14  -6.66  -4.80  -616.705067    3      1      
iter:  25  22:53:39  -6.91  -5.15  -616.705044    2      1      
iter:  26  22:56:16  -6.90  -5.13  -616.705098    2      1      
iter:  27  22:58:50  -7.21  -5.54  -616.705091    2      1      
iter:  28  23:01:27  -7.38  -5.64  -616.705085    2      1      
iter:  29  23:04:05  -7.79  -5.74  -616.705098    2      1      

Converged after 29 iterations.

Dipole moment: (-48.247495, -51.094812, -0.941243) |e|*Ang

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

Kinetic:       +667.949716
Potential:     -827.472937
External:        +0.000000
XC:            -488.532094
Entropy (-ST):   -0.516304
Local:          +31.608368
--------------------------
Free energy:   -616.963250
Extrapolated:  -616.705098

Fermi level: -7.62443

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79751    0.18878
  0   295     -7.67129    0.13668
  0   296     -7.49610    0.04822
  0   297     -6.47258    0.00000

  1   294     -7.77967    0.36679
  1   295     -7.75235    0.34770
  1   296     -7.55322    0.14628
  1   297     -6.24478    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98151
  1 Ti   -0.00009    0.00523   -3.01742
  2 Ti    0.00009   -0.00124    3.23766
  3 O    -2.33969   -0.00033   -1.01829
  4 O     2.33943   -0.00033   -1.01825
  5 O    -0.00017   -0.00497    0.67359
  6 O    -0.00034    0.00371   -1.94710
  7 Ti    0.00349    0.00257    2.35732
  8 Ti   -0.00209    0.08505   -0.26844
  9 O    -0.65942    0.00310   -0.08208
 10 O     0.65345    0.00998   -0.09340
 11 O    -0.01014    0.02175   -1.24354
 12 O     0.00021    0.00221    0.00517
 13 Ti   -0.00034   -0.00499   -0.01461
 14 Ti   -0.00139   -0.02556    0.02138
 15 O    -0.00165   -0.02210    0.00024
 16 O     0.00645   -0.01003   -0.01085
 17 O     0.01070    0.00408    0.02141
 18 O     0.01266   -0.01247   -0.01464
 19 Ti    0.00471   -0.00699    0.02401
 20 Ti   -0.00598    0.01722   -0.23861
 21 O    -0.04677    0.04252    0.06559
 22 O     0.04634    0.04354    0.04594
 23 O    -0.01036   -0.00282   -0.01205
 24 O     0.00002    0.00205    1.98077
 25 Ti    0.00001   -0.00667   -3.00383
 26 Ti    0.00011   -0.00026    3.23605
 27 O    -2.33906    0.00081   -1.01775
 28 O     2.33879    0.00085   -1.01777
 29 O    -0.00083    0.00867    0.68317
 30 O    -0.00033    0.00418   -1.94581
 31 Ti    0.00235    0.01294    2.37893
 32 Ti   -0.00419   -0.02428   -0.25381
 33 O    -0.70153    0.02513   -0.05202
 34 O     0.69805    0.02191   -0.05882
 35 O    -0.01119    0.03596   -1.23861
 36 O     0.00079   -0.01668    0.00631
 37 Ti    0.00179    0.00836   -0.01735
 38 Ti    0.00035   -0.00034    0.00507
 39 O     0.00816   -0.00375    0.00296
 40 O     0.00269   -0.00119    0.00272
 41 O    -0.00262   -0.01809    0.01296
 42 O    -0.00160   -0.00688   -0.01497
 43 Ti    0.00309    0.00307    0.03230
 44 Ti    0.00114   -0.01398    0.02283
 45 O    -0.04024   -0.05592    0.04493
 46 O     0.04487   -0.05470    0.03764
 47 O    -0.00075    0.01014   -0.01994
 48 O     0.00006   -0.00051    1.98307
 49 Ti   -0.00014   -0.00079   -3.01032
 50 Ti    0.00012    0.00218    3.23720
 51 O    -2.33858   -0.00034   -1.01752
 52 O     2.33830   -0.00030   -1.01743
 53 O    -0.00136    0.01592    0.69813
 54 O    -0.00039   -0.00041   -1.94664
 55 Ti    0.00563   -0.00949    2.37857
 56 Ti   -0.00522   -0.05421   -0.29963
 57 O    -0.70954    0.02989   -0.04061
 58 O     0.70264    0.02714   -0.05527
 59 O    -0.00855    0.04719   -1.24780
 60 O     0.00584   -0.00910   -0.00099
 61 Ti   -0.00416   -0.01054   -0.01927
 62 Ti   -0.00505    0.00476    0.01850
 63 O    -0.00006   -0.01574    0.00647
 64 O     0.00364    0.00209   -0.00480
 65 O     0.01327   -0.00782    0.01368
 66 O     0.00086    0.00231   -0.03409
 67 Ti    0.00170    0.01496    0.03993
 68 Ti    0.01040   -0.04083    0.01197
 69 O    -0.01715    0.00928   -0.01154
 70 O     0.02025    0.01129   -0.00554
 71 O     0.00251   -0.02931   -0.02186
 72 N    -0.09971   -0.04178    0.07911
 73 N     0.14143    0.01948    0.06363
 74 O    -0.02590    0.00018   -0.11470

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        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      2.903205    3.645508   26.669640    ( 0.0000,  0.0000,  0.0000)
  73 N      3.971509    3.892839   26.541147    ( 0.0000,  0.0000,  0.0000)
  74 O      3.248815    4.541946   23.628972    ( 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  23:27:59  -3.20   +inf  -616.704639    4      1      
iter:   2  23:30:32  -3.89  -3.95  -616.701185    3      1      
iter:   3  23:33:04  -4.24  -3.74  -616.703834    2      1      
iter:   4  23:35:39  -4.49  -4.24  -616.703732    3      1      
iter:   5  23:38:07  -4.61  -4.29  -616.703896    3      1      
iter:   6  23:40:40  -4.45  -4.32  -616.703530    3      1      
iter:   7  23:43:13  -4.73  -4.72  -616.703466    3      1      
iter:   8  23:45:45  -5.00  -4.78  -616.703499    2      1      
iter:   9  23:48:18  -5.05  -4.75  -616.703552    3      1      
iter:  10  23:50:51  -5.15  -4.73  -616.703428    2      1      
iter:  11  23:53:24  -5.29  -4.73  -616.703503    2      1      
iter:  12  23:55:56  -5.22  -4.73  -616.703660    3      1      
iter:  13  23:58:30  -5.76  -4.55  -616.703507    3      1      
iter:  14  00:01:02  -5.67  -4.78  -616.703454    3      1      
iter:  15  00:03:35  -6.20  -4.69  -616.703460    3      1      
iter:  16  00:06:08  -5.80  -4.83  -616.703472    2      1      
iter:  17  00:08:41  -5.92  -5.04  -616.703447    2      1      
iter:  18  00:11:14  -5.82  -5.15  -616.703591    2      1      
iter:  19  00:13:47  -6.68  -5.00  -616.703460    2      1      
iter:  20  00:16:20  -6.87  -5.24  -616.703480    2      1      
iter:  21  00:18:54  -6.78  -5.28  -616.703483    2      1      
iter:  22  00:21:26  -6.82  -5.50  -616.703482    2      1      
iter:  23  00:23:58  -7.66  -5.60  -616.703477    2      1      

Converged after 23 iterations.

Dipole moment: (-48.246318, -51.094624, -0.941325) |e|*Ang

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

Kinetic:       +667.987694
Potential:     -827.501102
External:        +0.000000
XC:            -488.540155
Entropy (-ST):   -0.516232
Local:          +31.608201
--------------------------
Free energy:   -616.961593
Extrapolated:  -616.703477

Fermi level: -7.62451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79758    0.18878
  0   295     -7.67115    0.13656
  0   296     -7.49605    0.04817
  0   297     -6.47268    0.00000

  1   294     -7.77960    0.36669
  1   295     -7.75234    0.34763
  1   296     -7.55316    0.14615
  1   297     -6.24488    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98162
  1 Ti   -0.00009    0.00523   -3.01731
  2 Ti    0.00009   -0.00124    3.23776
  3 O    -2.33965   -0.00033   -1.01816
  4 O     2.33939   -0.00033   -1.01813
  5 O    -0.00016   -0.00498    0.67350
  6 O    -0.00034    0.00372   -1.94720
  7 Ti    0.00349    0.00258    2.35730
  8 Ti   -0.00210    0.08505   -0.26834
  9 O    -0.65942    0.00311   -0.08210
 10 O     0.65345    0.00998   -0.09343
 11 O    -0.01014    0.02177   -1.24351
 12 O     0.00021    0.00221    0.00502
 13 Ti   -0.00045   -0.00504   -0.01437
 14 Ti   -0.00133   -0.02561    0.02134
 15 O    -0.00170   -0.02203    0.00017
 16 O     0.00651   -0.00995   -0.01086
 17 O     0.01066    0.00402    0.02079
 18 O     0.01272   -0.01258   -0.01488
 19 Ti    0.00487   -0.00716    0.02392
 20 Ti   -0.00607    0.01894   -0.23773
 21 O    -0.04625    0.04264    0.06561
 22 O     0.04605    0.04365    0.04594
 23 O    -0.01030   -0.00308   -0.01158
 24 O     0.00002    0.00206    1.98088
 25 Ti    0.00001   -0.00667   -3.00371
 26 Ti    0.00011   -0.00026    3.23614
 27 O    -2.33902    0.00081   -1.01762
 28 O     2.33874    0.00085   -1.01764
 29 O    -0.00083    0.00866    0.68307
 30 O    -0.00033    0.00417   -1.94594
 31 Ti    0.00235    0.01293    2.37890
 32 Ti   -0.00420   -0.02429   -0.25369
 33 O    -0.70152    0.02513   -0.05205
 34 O     0.69804    0.02191   -0.05885
 35 O    -0.01118    0.03596   -1.23862
 36 O     0.00078   -0.01672    0.00606
 37 Ti    0.00181    0.00854   -0.01693
 38 Ti    0.00038   -0.00029    0.00517
 39 O     0.00806   -0.00380    0.00297
 40 O     0.00275   -0.00120    0.00269
 41 O    -0.00282   -0.01821    0.01220
 42 O    -0.00146   -0.00702   -0.01536
 43 Ti    0.00345    0.00372    0.03249
 44 Ti   -0.00471   -0.01736   -0.00091
 45 O    -0.03864   -0.05823    0.04555
 46 O     0.04265   -0.05745    0.03309
 47 O    -0.00316    0.01013   -0.01993
 48 O     0.00006   -0.00051    1.98317
 49 Ti   -0.00014   -0.00079   -3.01021
 50 Ti    0.00012    0.00218    3.23729
 51 O    -2.33853   -0.00035   -1.01739
 52 O     2.33825   -0.00030   -1.01730
 53 O    -0.00136    0.01593    0.69803
 54 O    -0.00039   -0.00042   -1.94674
 55 Ti    0.00563   -0.00948    2.37854
 56 Ti   -0.00523   -0.05421   -0.29952
 57 O    -0.70953    0.02989   -0.04063
 58 O     0.70263    0.02713   -0.05530
 59 O    -0.00855    0.04719   -1.24779
 60 O     0.00584   -0.00907   -0.00117
 61 Ti   -0.00413   -0.01063   -0.01881
 62 Ti   -0.00499    0.00474    0.01883
 63 O    -0.00015   -0.01576    0.00641
 64 O     0.00369    0.00202   -0.00487
 65 O     0.01322   -0.00772    0.01288
 66 O     0.00098    0.00257   -0.03463
 67 Ti    0.00182    0.01438    0.03990
 68 Ti    0.01052   -0.04252    0.01234
 69 O    -0.01629    0.01156   -0.00866
 70 O     0.01866    0.01384   -0.00805
 71 O     0.00255   -0.02884   -0.02113
 72 N    -0.04077   -0.02036    0.07998
 73 N     0.09388    0.04028    0.05143
 74 O     0.00736    0.00454   -0.09789

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 O Ti  Ti                
        O   O O   OTi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        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      2.902030    3.650418   26.662285    ( 0.0000,  0.0000,  0.0000)
  73 N      3.971747    3.891841   26.530352    ( 0.0000,  0.0000,  0.0000)
  74 O      3.246020    4.540070   23.627181    ( 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  01:01:28  -3.28   +inf  -616.705818    4      1      
iter:   2  01:04:00  -3.95  -3.74  -616.699802    3      1      
iter:   3  01:06:33  -4.30  -3.50  -616.704060    3      1      
iter:   4  01:09:06  -4.57  -4.13  -616.703434    3      1      
iter:   5  01:11:39  -4.66  -4.32  -616.703168    3      1      
iter:   6  01:14:11  -4.58  -4.41  -616.703185    3      1      
iter:   7  01:16:44  -4.70  -4.67  -616.703210    3      1      
iter:   8  01:19:16  -5.02  -4.75  -616.703174    2      1      
iter:   9  01:21:40  -5.20  -4.80  -616.703077    2      1      
iter:  10  01:24:07  -5.47  -4.73  -616.702995    3      1      
iter:  11  01:26:39  -5.64  -4.73  -616.703115    2      1      
iter:  12  01:29:07  -5.78  -4.86  -616.703119    2      1      
iter:  13  01:31:43  -6.05  -4.81  -616.703195    2      1      
iter:  14  01:34:10  -6.13  -4.84  -616.703141    3      1      
iter:  15  01:36:42  -6.07  -4.89  -616.703331    2      1      
iter:  16  01:38:59  -6.46  -4.85  -616.703278    2      1      
iter:  17  01:41:17  -6.54  -4.93  -616.703177    2      1      
iter:  18  01:43:35  -6.80  -5.15  -616.703057    2      1      
iter:  19  01:45:52  -7.39  -5.00  -616.703111    2      1      
iter:  20  01:48:10  -7.10  -5.08  -616.703107    2      1      
iter:  21  01:50:28  -6.17  -5.18  -616.703158    2      1      
iter:  22  01:52:46  -7.13  -5.41  -616.703162    2      1      
iter:  23  01:55:04  -7.38  -5.54  -616.703151    2      1      
iter:  24  01:57:23  -7.69  -5.54  -616.703183    2      1      

Converged after 24 iterations.

Dipole moment: (-48.245647, -51.094424, -0.941830) |e|*Ang

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

Kinetic:       +668.061830
Potential:     -827.557127
External:        +0.000000
XC:            -488.556790
Entropy (-ST):   -0.516034
Local:          +31.606921
--------------------------
Free energy:   -616.961200
Extrapolated:  -616.703183

Fermi level: -7.62482

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79791    0.18878
  0   295     -7.67092    0.13628
  0   296     -7.49608    0.04807
  0   297     -6.47296    0.00000

  1   294     -7.77956    0.36647
  1   295     -7.75244    0.34747
  1   296     -7.55318    0.14587
  1   297     -6.24516    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98192
  1 Ti   -0.00009    0.00523   -3.01706
  2 Ti    0.00009   -0.00123    3.23802
  3 O    -2.33972   -0.00033   -1.01815
  4 O     2.33946   -0.00033   -1.01812
  5 O    -0.00016   -0.00498    0.67349
  6 O    -0.00034    0.00372   -1.94716
  7 Ti    0.00350    0.00259    2.35733
  8 Ti   -0.00210    0.08507   -0.26812
  9 O    -0.65936    0.00311   -0.08204
 10 O     0.65338    0.00998   -0.09338
 11 O    -0.01014    0.02176   -1.24348
 12 O     0.00021    0.00224    0.00476
 13 Ti   -0.00048   -0.00510   -0.01393
 14 Ti   -0.00132   -0.02564    0.02128
 15 O    -0.00181   -0.02193    0.00009
 16 O     0.00662   -0.00985   -0.01091
 17 O     0.01068    0.00391    0.01964
 18 O     0.01270   -0.01276   -0.01544
 19 Ti    0.00491   -0.00740    0.02366
 20 Ti   -0.00600    0.02250   -0.23604
 21 O    -0.04527    0.04266    0.06606
 22 O     0.04522    0.04367    0.04636
 23 O    -0.01027   -0.00374   -0.01100
 24 O     0.00002    0.00206    1.98119
 25 Ti    0.00001   -0.00667   -3.00346
 26 Ti    0.00011   -0.00026    3.23640
 27 O    -2.33910    0.00081   -1.01761
 28 O     2.33882    0.00085   -1.01764
 29 O    -0.00083    0.00866    0.68304
 30 O    -0.00033    0.00417   -1.94589
 31 Ti    0.00235    0.01294    2.37894
 32 Ti   -0.00420   -0.02429   -0.25340
 33 O    -0.70146    0.02512   -0.05199
 34 O     0.69799    0.02190   -0.05879
 35 O    -0.01118    0.03595   -1.23860
 36 O     0.00079   -0.01676    0.00563
 37 Ti    0.00188    0.00882   -0.01625
 38 Ti    0.00033   -0.00024    0.00516
 39 O     0.00789   -0.00382    0.00291
 40 O     0.00289   -0.00118    0.00266
 41 O    -0.00281   -0.01830    0.01073
 42 O    -0.00154   -0.00709   -0.01595
 43 Ti    0.00351    0.00480    0.03279
 44 Ti   -0.00824   -0.02186   -0.04856
 45 O    -0.03519   -0.06309    0.04437
 46 O     0.03887   -0.06275    0.02927
 47 O    -0.00403    0.01015   -0.02025
 48 O     0.00006   -0.00051    1.98347
 49 Ti   -0.00014   -0.00079   -3.00995
 50 Ti    0.00012    0.00218    3.23754
 51 O    -2.33861   -0.00035   -1.01739
 52 O     2.33833   -0.00030   -1.01730
 53 O    -0.00136    0.01593    0.69802
 54 O    -0.00039   -0.00041   -1.94670
 55 Ti    0.00563   -0.00951    2.37857
 56 Ti   -0.00523   -0.05422   -0.29929
 57 O    -0.70947    0.02989   -0.04059
 58 O     0.70258    0.02714   -0.05525
 59 O    -0.00855    0.04720   -1.24780
 60 O     0.00584   -0.00905   -0.00148
 61 Ti   -0.00406   -0.01083   -0.01797
 62 Ti   -0.00498    0.00471    0.01912
 63 O    -0.00033   -0.01583    0.00635
 64 O     0.00383    0.00192   -0.00491
 65 O     0.01324   -0.00757    0.01171
 66 O     0.00096    0.00289   -0.03538
 67 Ti    0.00181    0.01348    0.03977
 68 Ti    0.01066   -0.04621    0.01339
 69 O    -0.01333    0.01646   -0.00773
 70 O     0.01545    0.01920   -0.00972
 71 O     0.00257   -0.02810   -0.02047
 72 N     0.00939    0.03874    0.01880
 73 N     0.04515    0.06499    0.01642
 74 O     0.02159    0.01240   -0.05023

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 O Ti  Ti                
        O   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      2.900983    3.656263   26.654161    ( 0.0000,  0.0000,  0.0000)
  73 N      3.972254    3.891934   26.518813    ( 0.0000,  0.0000,  0.0000)
  74 O      3.243453    4.538353   23.625174    ( 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  03:19:56  -3.22   +inf  -616.704470    4      1      
iter:   2  03:22:14  -3.93  -3.82  -616.699620    3      1      
iter:   3  03:24:32  -4.29  -3.59  -616.703463    3      1      
iter:   4  03:26:50  -4.57  -4.10  -616.702860    3      1      
iter:   5  03:29:08  -4.61  -4.28  -616.702578    3      1      
iter:   6  03:31:26  -4.55  -4.40  -616.702465    3      1      
iter:   7  03:33:44  -4.67  -4.61  -616.702548    3      1      
iter:   8  03:36:02  -5.01  -4.66  -616.702468    2      1      
iter:   9  03:38:20  -5.27  -4.77  -616.702444    2      1      
iter:  10  03:40:38  -5.39  -4.81  -616.702386    2      1      
iter:  11  03:42:56  -5.50  -4.73  -616.702397    2      1      
iter:  12  03:45:14  -5.71  -4.81  -616.702449    3      1      
iter:  13  03:47:32  -5.74  -4.89  -616.702467    2      1      
iter:  14  03:49:50  -6.22  -4.85  -616.702517    2      1      
iter:  15  03:52:09  -6.24  -5.08  -616.702571    2      1      
iter:  16  03:54:26  -6.08  -5.04  -616.702603    2      1      
iter:  17  03:56:43  -6.29  -4.95  -616.702501    3      1      
iter:  18  03:59:02  -6.76  -5.12  -616.702491    2      1      
iter:  19  04:01:20  -6.96  -5.18  -616.702483    2      1      
iter:  20  04:03:38  -6.74  -5.25  -616.702515    2      1      
iter:  21  04:05:56  -6.68  -5.41  -616.702496    2      1      
iter:  22  04:08:14  -7.39  -5.49  -616.702489    2      1      
iter:  23  04:10:32  -7.87  -5.55  -616.702496    2      1      

Converged after 23 iterations.

Dipole moment: (-48.244930, -51.094241, -0.942281) |e|*Ang

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

Kinetic:       +668.126925
Potential:     -827.605690
External:        +0.000000
XC:            -488.570774
Entropy (-ST):   -0.515871
Local:          +31.604979
--------------------------
Free energy:   -616.960431
Extrapolated:  -616.702496

Fermi level: -7.62524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79827    0.18877
  0   295     -7.67087    0.13603
  0   296     -7.49622    0.04796
  0   297     -6.47336    0.00000

  1   294     -7.77969    0.36628
  1   295     -7.75267    0.34732
  1   296     -7.55331    0.14557
  1   297     -6.24556    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98180
  1 Ti   -0.00009    0.00523   -3.01708
  2 Ti    0.00009   -0.00123    3.23808
  3 O    -2.33964   -0.00033   -1.01808
  4 O     2.33938   -0.00033   -1.01805
  5 O    -0.00016   -0.00498    0.67337
  6 O    -0.00034    0.00372   -1.94720
  7 Ti    0.00350    0.00259    2.35724
  8 Ti   -0.00210    0.08508   -0.26803
  9 O    -0.65934    0.00311   -0.08210
 10 O     0.65337    0.00999   -0.09344
 11 O    -0.01014    0.02177   -1.24354
 12 O     0.00022    0.00227    0.00443
 13 Ti   -0.00053   -0.00521   -0.01326
 14 Ti   -0.00129   -0.02570    0.02159
 15 O    -0.00190   -0.02188    0.00008
 16 O     0.00671   -0.00980   -0.01090
 17 O     0.01066    0.00370    0.01832
 18 O     0.01273   -0.01304   -0.01600
 19 Ti    0.00506   -0.00755    0.02241
 20 Ti   -0.00614    0.02596   -0.23472
 21 O    -0.04431    0.04267    0.06611
 22 O     0.04438    0.04367    0.04637
 23 O    -0.01019   -0.00432   -0.01126
 24 O     0.00002    0.00206    1.98107
 25 Ti    0.00001   -0.00667   -3.00346
 26 Ti    0.00011   -0.00026    3.23647
 27 O    -2.33901    0.00081   -1.01754
 28 O     2.33874    0.00085   -1.01757
 29 O    -0.00082    0.00866    0.68290
 30 O    -0.00033    0.00417   -1.94593
 31 Ti    0.00235    0.01296    2.37886
 32 Ti   -0.00420   -0.02429   -0.25325
 33 O    -0.70144    0.02512   -0.05205
 34 O     0.69796    0.02190   -0.05885
 35 O    -0.01117    0.03594   -1.23863
 36 O     0.00079   -0.01677    0.00509
 37 Ti    0.00191    0.00904   -0.01541
 38 Ti    0.00033   -0.00017    0.00539
 39 O     0.00769   -0.00381    0.00291
 40 O     0.00307   -0.00117    0.00265
 41 O    -0.00288   -0.01838    0.00891
 42 O    -0.00152   -0.00714   -0.01662
 43 Ti    0.00380    0.00595    0.03231
 44 Ti   -0.01101   -0.02584   -0.10115
 45 O    -0.03147   -0.06835    0.04272
 46 O     0.03474   -0.06823    0.02516
 47 O    -0.00486    0.01015   -0.02078
 48 O     0.00006   -0.00051    1.98335
 49 Ti   -0.00014   -0.00079   -3.00995
 50 Ti    0.00012    0.00218    3.23761
 51 O    -2.33852   -0.00035   -1.01732
 52 O     2.33824   -0.00030   -1.01723
 53 O    -0.00136    0.01593    0.69790
 54 O    -0.00039   -0.00041   -1.94673
 55 Ti    0.00562   -0.00953    2.37850
 56 Ti   -0.00523   -0.05424   -0.29919
 57 O    -0.70945    0.02990   -0.04064
 58 O     0.70255    0.02714   -0.05531
 59 O    -0.00856    0.04718   -1.24785
 60 O     0.00584   -0.00908   -0.00182
 61 Ti   -0.00404   -0.01089   -0.01703
 62 Ti   -0.00495    0.00469    0.01976
 63 O    -0.00050   -0.01588    0.00635
 64 O     0.00399    0.00185   -0.00492
 65 O     0.01321   -0.00737    0.01024
 66 O     0.00100    0.00326   -0.03616
 67 Ti    0.00203    0.01239    0.03897
 68 Ti    0.01057   -0.04958    0.01408
 69 O    -0.00996    0.02191   -0.00752
 70 O     0.01171    0.02476   -0.01198
 71 O     0.00268   -0.02726   -0.02063
 72 N     0.10646    0.04018    0.05821
 73 N    -0.01642    0.01407    0.09403
 74 O     0.02958    0.02222    0.00963

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 O Ti  Ti                
        O   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      2.900443    3.661169   26.646758    ( 0.0000,  0.0000,  0.0000)
  73 N      3.972953    3.891980   26.508168    ( 0.0000,  0.0000,  0.0000)
  74 O      3.242586    4.536931   23.623430    ( 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  04:39:37  -3.32   +inf  -616.703602    4      1      
iter:   2  04:41:54  -4.03  -3.77  -616.697722    3      1      
iter:   3  04:44:15  -4.40  -3.54  -616.701758    3      1      
iter:   4  04:46:29  -4.70  -4.16  -616.701260    3      1      
iter:   5  04:48:47  -4.75  -4.33  -616.701012    3      1      
iter:   6  04:51:05  -4.66  -4.45  -616.700902    3      1      
iter:   7  04:53:23  -4.79  -4.70  -616.700938    3      1      
iter:   8  04:55:41  -5.14  -4.77  -616.700897    2      1      
iter:   9  04:57:59  -5.36  -4.83  -616.700829    2      1      
iter:  10  05:00:17  -5.49  -4.77  -616.700723    2      1      
iter:  11  05:02:34  -5.80  -4.77  -616.700875    2      1      
iter:  12  05:04:52  -6.03  -4.96  -616.700879    2      1      
iter:  13  05:07:10  -5.93  -4.92  -616.700943    3      1      
iter:  14  05:09:28  -6.01  -4.98  -616.701013    2      1      
iter:  15  05:11:46  -6.49  -4.84  -616.701103    2      1      
iter:  16  05:14:07  -6.52  -4.77  -616.701027    2      1      
iter:  17  05:16:22  -6.35  -4.80  -616.700798    2      1      
iter:  18  05:18:40  -6.43  -4.94  -616.700852    2      1      
iter:  19  05:20:58  -6.12  -5.01  -616.700912    3      1      
iter:  20  05:23:16  -6.35  -4.98  -616.700899    3      1      
iter:  21  05:25:34  -6.74  -4.99  -616.700970    2      1      
iter:  22  05:27:52  -7.40  -4.95  -616.700930    2      1      

Converged after 22 iterations.

Dipole moment: (-48.244424, -51.094023, -0.942844) |e|*Ang

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

Kinetic:       +668.201221
Potential:     -827.662306
External:        +0.000000
XC:            -488.585629
Entropy (-ST):   -0.515678
Local:          +31.603623
--------------------------
Free energy:   -616.958769
Extrapolated:  -616.700930

Fermi level: -7.62550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79852    0.18876
  0   295     -7.67063    0.13576
  0   296     -7.49618    0.04785
  0   297     -6.47362    0.00000

  1   294     -7.77964    0.36607
  1   295     -7.75270    0.34715
  1   296     -7.55326    0.14527
  1   297     -6.24582    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98249
  1 Ti   -0.00009    0.00522   -3.01605
  2 Ti    0.00009   -0.00124    3.23941
  3 O    -2.33958   -0.00033   -1.01734
  4 O     2.33932   -0.00033   -1.01731
  5 O    -0.00016   -0.00498    0.67324
  6 O    -0.00034    0.00372   -1.94740
  7 Ti    0.00350    0.00261    2.35707
  8 Ti   -0.00210    0.08511   -0.26815
  9 O    -0.65932    0.00311   -0.08218
 10 O     0.65334    0.00999   -0.09352
 11 O    -0.01015    0.02176   -1.24351
 12 O     0.00022    0.00229    0.00415
 13 Ti   -0.00054   -0.00532   -0.01259
 14 Ti   -0.00130   -0.02559    0.02175
 15 O    -0.00194   -0.02181    0.00009
 16 O     0.00675   -0.00974   -0.01088
 17 O     0.01066    0.00351    0.01727
 18 O     0.01273   -0.01326   -0.01668
 19 Ti    0.00512   -0.00785    0.02092
 20 Ti   -0.00616    0.02880   -0.23387
 21 O    -0.04340    0.04276    0.06560
 22 O     0.04349    0.04375    0.04590
 23 O    -0.01015   -0.00456   -0.01079
 24 O     0.00002    0.00206    1.98174
 25 Ti    0.00001   -0.00668   -3.00244
 26 Ti    0.00011   -0.00026    3.23779
 27 O    -2.33895    0.00081   -1.01680
 28 O     2.33867    0.00085   -1.01683
 29 O    -0.00082    0.00866    0.68273
 30 O    -0.00033    0.00417   -1.94615
 31 Ti    0.00235    0.01293    2.37873
 32 Ti   -0.00420   -0.02430   -0.25329
 33 O    -0.70142    0.02510   -0.05211
 34 O     0.69795    0.02189   -0.05891
 35 O    -0.01118    0.03594   -1.23865
 36 O     0.00079   -0.01681    0.00472
 37 Ti    0.00194    0.00961   -0.01467
 38 Ti    0.00031   -0.00012    0.00570
 39 O     0.00754   -0.00382    0.00291
 40 O     0.00320   -0.00117    0.00266
 41 O    -0.00288   -0.01844    0.00680
 42 O    -0.00149   -0.00718   -0.01729
 43 Ti    0.00394    0.00660    0.03176
 44 Ti   -0.01077   -0.02934   -0.14744
 45 O    -0.02815   -0.07283    0.04076
 46 O     0.03125   -0.07287    0.02238
 47 O    -0.00516    0.00991   -0.02098
 48 O     0.00006   -0.00051    1.98404
 49 Ti   -0.00014   -0.00078   -3.00894
 50 Ti    0.00012    0.00218    3.23893
 51 O    -2.33846   -0.00035   -1.01658
 52 O     2.33818   -0.00030   -1.01649
 53 O    -0.00136    0.01593    0.69776
 54 O    -0.00039   -0.00041   -1.94695
 55 Ti    0.00562   -0.00951    2.37836
 56 Ti   -0.00523   -0.05426   -0.29932
 57 O    -0.70942    0.02991   -0.04071
 58 O     0.70253    0.02715   -0.05538
 59 O    -0.00856    0.04720   -1.24784
 60 O     0.00585   -0.00904   -0.00210
 61 Ti   -0.00400   -0.01129   -0.01610
 62 Ti   -0.00495    0.00452    0.02029
 63 O    -0.00064   -0.01592    0.00635
 64 O     0.00411    0.00180   -0.00491
 65 O     0.01322   -0.00714    0.00930
 66 O     0.00100    0.00360   -0.03699
 67 Ti    0.00213    0.01199    0.03766
 68 Ti    0.01055   -0.05212    0.01371
 69 O    -0.00671    0.02642   -0.00838
 70 O     0.00833    0.02946   -0.01366
 71 O     0.00271   -0.02667   -0.02017
 72 N     0.17005    0.01757    0.08181
 73 N    -0.10141   -0.02104    0.15856
 74 O     0.02795    0.03483    0.06558

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   Ti  Ti                
        O   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      2.900252    3.664941   26.640114    ( 0.0000,  0.0000,  0.0000)
  73 N      3.973433    3.892257   26.498597    ( 0.0000,  0.0000,  0.0000)
  74 O      3.242840    4.535869   23.621859    ( 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  06:23:40  -3.44   +inf  -616.702699    4      1      
iter:   2  06:26:22  -4.15  -3.69  -616.695767    3      1      
iter:   3  06:29:04  -4.56  -3.45  -616.699911    3      1      
iter:   4  06:31:46  -4.90  -4.22  -616.699336    3      1      
iter:   5  06:34:27  -4.99  -4.30  -616.699102    3      1      
iter:   6  06:37:10  -4.67  -4.39  -616.699673    3      1      
iter:   7  06:39:55  -4.83  -4.58  -616.699571    3      1      
iter:   8  06:42:31  -5.13  -4.58  -616.699555    2      1      
iter:   9  06:45:14  -5.11  -4.56  -616.699260    3      1      
iter:  10  06:47:56  -5.17  -4.61  -616.699464    3      1      
iter:  11  06:50:38  -5.32  -4.50  -616.699438    2      1      
iter:  12  06:53:21  -5.63  -4.47  -616.699434    2      1      
iter:  13  06:56:03  -5.68  -4.46  -616.699403    3      1      
iter:  14  06:58:45  -6.22  -4.64  -616.699310    2      1      
iter:  15  07:01:27  -6.64  -4.70  -616.699314    2      1      
iter:  16  07:04:08  -6.72  -4.69  -616.699300    2      1      
iter:  17  07:06:50  -5.32  -4.71  -616.699316    3      1      
iter:  18  07:09:33  -5.65  -4.92  -616.699283    2      1      
iter:  19  07:12:14  -6.03  -4.87  -616.699258    2      1      
iter:  20  07:14:52  -6.00  -4.83  -616.699271    2      1      
iter:  21  07:17:29  -6.62  -4.77  -616.699362    2      1      
iter:  22  07:20:12  -7.05  -4.84  -616.699338    2      1      
iter:  23  07:22:56  -7.20  -4.84  -616.699344    2      1      
iter:  24  07:25:30  -6.39  -4.83  -616.699303    2      1      
iter:  25  07:28:06  -5.64  -4.92  -616.699355    3      1      
iter:  26  07:30:37  -5.82  -5.13  -616.699293    2      1      
iter:  27  07:33:07  -6.61  -5.17  -616.699300    2      1      
iter:  28  07:35:47  -7.12  -5.20  -616.699257    2      1      
iter:  29  07:38:29  -7.56  -5.22  -616.699345    2      1      

Converged after 29 iterations.

Dipole moment: (-48.244582, -51.094105, -0.942502) |e|*Ang

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

Kinetic:       +668.263330
Potential:     -827.705989
External:        +0.000000
XC:            -488.601574
Entropy (-ST):   -0.515424
Local:          +31.602601
--------------------------
Free energy:   -616.957057
Extrapolated:  -616.699345

Fermi level: -7.62549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79865    0.18880
  0   295     -7.67008    0.13548
  0   296     -7.49589    0.04774
  0   297     -6.47373    0.00000

  1   294     -7.77932    0.36587
  1   295     -7.75245    0.34696
  1   296     -7.55295    0.14498
  1   297     -6.24593    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98228
  1 Ti   -0.00009    0.00522   -3.01680
  2 Ti    0.00009   -0.00123    3.23800
  3 O    -2.33970   -0.00033   -1.01793
  4 O     2.33944   -0.00033   -1.01790
  5 O    -0.00016   -0.00499    0.67331
  6 O    -0.00034    0.00373   -1.94734
  7 Ti    0.00350    0.00260    2.35732
  8 Ti   -0.00210    0.08510   -0.26751
  9 O    -0.65932    0.00312   -0.08224
 10 O     0.65334    0.00999   -0.09358
 11 O    -0.01015    0.02172   -1.24343
 12 O     0.00022    0.00229    0.00399
 13 Ti   -0.00054   -0.00532   -0.01199
 14 Ti   -0.00129   -0.02568    0.02204
 15 O    -0.00216   -0.02177    0.00012
 16 O     0.00697   -0.00970   -0.01086
 17 O     0.01067    0.00353    0.01590
 18 O     0.01273   -0.01351   -0.01707
 19 Ti    0.00502   -0.00786    0.02260
 20 Ti   -0.00614    0.03202   -0.23129
 21 O    -0.04244    0.04275    0.06687
 22 O     0.04250    0.04371    0.04718
 23 O    -0.01024   -0.00552   -0.00901
 24 O     0.00002    0.00205    1.98156
 25 Ti    0.00001   -0.00667   -3.00318
 26 Ti    0.00011   -0.00026    3.23639
 27 O    -2.33907    0.00080   -1.01739
 28 O     2.33880    0.00085   -1.01741
 29 O    -0.00083    0.00866    0.68282
 30 O    -0.00032    0.00417   -1.94607
 31 Ti    0.00235    0.01299    2.37892
 32 Ti   -0.00420   -0.02429   -0.25263
 33 O    -0.70141    0.02510   -0.05224
 34 O     0.69793    0.02189   -0.05904
 35 O    -0.01118    0.03594   -1.23842
 36 O     0.00079   -0.01676    0.00443
 37 Ti    0.00193    0.00965   -0.01362
 38 Ti    0.00032   -0.00006    0.00597
 39 O     0.00742   -0.00377    0.00292
 40 O     0.00331   -0.00111    0.00267
 41 O    -0.00287   -0.01844    0.00635
 42 O    -0.00154   -0.00714   -0.01743
 43 Ti    0.00366    0.00736    0.03253
 44 Ti   -0.00955   -0.03028   -0.19192
 45 O    -0.02449   -0.07765    0.03856
 46 O     0.02769   -0.07791    0.02016
 47 O    -0.00550    0.01018   -0.02055
 48 O     0.00006   -0.00051    1.98382
 49 Ti   -0.00014   -0.00079   -3.00966
 50 Ti    0.00012    0.00218    3.23753
 51 O    -2.33859   -0.00035   -1.01716
 52 O     2.33831   -0.00030   -1.01707
 53 O    -0.00136    0.01594    0.69783
 54 O    -0.00039   -0.00041   -1.94688
 55 Ti    0.00562   -0.00957    2.37857
 56 Ti   -0.00523   -0.05426   -0.29867
 57 O    -0.70942    0.02990   -0.04082
 58 O     0.70252    0.02715   -0.05549
 59 O    -0.00856    0.04724   -1.24774
 60 O     0.00584   -0.00905   -0.00231
 61 Ti   -0.00401   -0.01131   -0.01501
 62 Ti   -0.00494    0.00457    0.02068
 63 O    -0.00076   -0.01599    0.00631
 64 O     0.00422    0.00173   -0.00494
 65 O     0.01324   -0.00718    0.00770
 66 O     0.00099    0.00391   -0.03755
 67 Ti    0.00187    0.01107    0.03878
 68 Ti    0.01052   -0.05574    0.01681
 69 O    -0.00346    0.03132   -0.00902
 70 O     0.00524    0.03460   -0.01430
 71 O     0.00260   -0.02604   -0.01831
 72 N     0.21648    0.06035    0.07366
 73 N    -0.14269   -0.03548    0.13570
 74 O     0.02353    0.04676    0.11085

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   Ti  Ti                
        O   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      2.901502    3.665721   26.638740    ( 0.0000,  0.0000,  0.0000)
  73 N      3.974143    3.895117   26.495334    ( 0.0000,  0.0000,  0.0000)
  74 O      3.245001    4.536785   23.619929    ( 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  07:44:55  -4.03   +inf  -616.699181    3      1      
iter:   2  07:47:23  -4.63  -3.92  -616.696597    3      1      
iter:   3  07:50:03  -4.96  -3.78  -616.700145    3      1      
iter:   4  07:52:45  -5.25  -4.12  -616.698969    3      1      
iter:   5  07:55:27  -5.46  -4.54  -616.698820    3      1      
iter:   6  07:57:58  -5.47  -4.67  -616.698915    3      1      
iter:   7  08:00:29  -5.25  -4.79  -616.698872    3      1      
iter:   8  08:03:00  -5.93  -4.87  -616.698873    2      1      
iter:   9  08:05:42  -6.19  -4.95  -616.698798    2      1      
iter:  10  08:08:24  -6.37  -4.94  -616.698808    2      1      
iter:  11  08:11:05  -6.26  -4.93  -616.698807    3      1      
iter:  12  08:13:45  -6.18  -5.03  -616.698798    2      1      
iter:  13  08:16:27  -6.36  -5.01  -616.698807    2      1      
iter:  14  08:19:09  -6.79  -5.00  -616.699022    3      1      
iter:  15  08:21:49  -7.04  -4.83  -616.698882    2      1      
iter:  16  08:24:30  -7.03  -5.08  -616.698804    2      1      
iter:  17  08:27:09  -7.35  -4.98  -616.698894    2      1      
iter:  18  08:29:51  -6.74  -5.08  -616.698903    2      1      
iter:  19  08:32:30  -6.49  -5.06  -616.698874    2      1      
iter:  20  08:35:12  -6.17  -5.14  -616.698805    2      1      
iter:  21  08:37:51  -7.11  -5.32  -616.698853    2      1      
iter:  22  08:40:21  -7.52  -5.46  -616.698839    2      1      

Converged after 22 iterations.

Dipole moment: (-48.244906, -51.094329, -0.942216) |e|*Ang

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

Kinetic:       +668.405849
Potential:     -827.820199
External:        +0.000000
XC:            -488.628313
Entropy (-ST):   -0.515296
Local:          +31.601473
--------------------------
Free energy:   -616.956487
Extrapolated:  -616.698839

Fermi level: -7.62535

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79837    0.18876
  0   295     -7.66947    0.13523
  0   296     -7.49550    0.04765
  0   297     -6.47341    0.00000

  1   294     -7.77887    0.36567
  1   295     -7.75213    0.34683
  1   296     -7.55256    0.14473
  1   297     -6.24561    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98179
  1 Ti   -0.00009    0.00522   -3.01685
  2 Ti    0.00009   -0.00123    3.23785
  3 O    -2.33962   -0.00033   -1.01812
  4 O     2.33936   -0.00033   -1.01808
  5 O    -0.00016   -0.00497    0.67320
  6 O    -0.00034    0.00372   -1.94726
  7 Ti    0.00350    0.00259    2.35715
  8 Ti   -0.00210    0.08510   -0.26753
  9 O    -0.65926    0.00311   -0.08216
 10 O     0.65328    0.00999   -0.09350
 11 O    -0.01014    0.02176   -1.24346
 12 O     0.00022    0.00230    0.00360
 13 Ti   -0.00051   -0.00528   -0.01193
 14 Ti   -0.00129   -0.02574    0.02182
 15 O    -0.00223   -0.02183   -0.00011
 16 O     0.00704   -0.00975   -0.01112
 17 O     0.01068    0.00322    0.01463
 18 O     0.01272   -0.01374   -0.01811
 19 Ti    0.00501   -0.00743    0.02270
 20 Ti   -0.00623    0.03628   -0.22985
 21 O    -0.04197    0.04271    0.06727
 22 O     0.04194    0.04367    0.04762
 23 O    -0.01021   -0.00645   -0.00823
 24 O     0.00002    0.00206    1.98106
 25 Ti    0.00001   -0.00667   -3.00321
 26 Ti    0.00011   -0.00026    3.23625
 27 O    -2.33899    0.00081   -1.01757
 28 O     2.33872    0.00085   -1.01760
 29 O    -0.00083    0.00866    0.68267
 30 O    -0.00033    0.00417   -1.94599
 31 Ti    0.00235    0.01297    2.37875
 32 Ti   -0.00420   -0.02428   -0.25260
 33 O    -0.70135    0.02510   -0.05213
 34 O     0.69788    0.02189   -0.05893
 35 O    -0.01117    0.03593   -1.23863
 36 O     0.00079   -0.01679    0.00378
 37 Ti    0.00189    0.00983   -0.01298
 38 Ti    0.00034   -0.00010    0.00547
 39 O     0.00715   -0.00376    0.00282
 40 O     0.00359   -0.00112    0.00259
 41 O    -0.00287   -0.01845    0.00455
 42 O    -0.00154   -0.00714   -0.01864
 43 Ti    0.00368    0.00835    0.03304
 44 Ti   -0.00758   -0.03021   -0.24626
 45 O    -0.02159   -0.08269    0.03681
 46 O     0.02520   -0.08279    0.02043
 47 O    -0.00455    0.01033   -0.01976
 48 O     0.00006   -0.00051    1.98334
 49 Ti   -0.00014   -0.00079   -3.00970
 50 Ti    0.00012    0.00217    3.23738
 51 O    -2.33850   -0.00035   -1.01735
 52 O     2.33822   -0.00030   -1.01726
 53 O    -0.00136    0.01593    0.69773
 54 O    -0.00039   -0.00042   -1.94680
 55 Ti    0.00562   -0.00954    2.37839
 56 Ti   -0.00523   -0.05426   -0.29867
 57 O    -0.70936    0.02991   -0.04072
 58 O     0.70246    0.02715   -0.05539
 59 O    -0.00855    0.04719   -1.24780
 60 O     0.00584   -0.00906   -0.00265
 61 Ti   -0.00405   -0.01157   -0.01448
 62 Ti   -0.00494    0.00463    0.02027
 63 O    -0.00101   -0.01596    0.00622
 64 O     0.00448    0.00177   -0.00502
 65 O     0.01325   -0.00694    0.00644
 66 O     0.00097    0.00415   -0.03845
 67 Ti    0.00196    0.00959    0.03936
 68 Ti    0.01033   -0.05988    0.01859
 69 O    -0.00011    0.03657   -0.01188
 70 O     0.00232    0.03988   -0.01519
 71 O     0.00262   -0.02520   -0.01729
 72 N     0.24241    0.05831    0.06534
 73 N    -0.18320   -0.03547    0.14894
 74 O     0.01996    0.04631    0.16922

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      2.905019    3.666868   26.635829    ( 0.0000,  0.0000,  0.0000)
  73 N      3.975086    3.901905   26.488116    ( 0.0000,  0.0000,  0.0000)
  74 O      3.249822    4.539203   23.618373    ( 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  08:48:38  -3.35   +inf  -616.702986    3      1      
iter:   2  08:51:16  -3.86  -3.47  -616.694459    3      1      
iter:   3  08:53:56  -4.21  -3.26  -616.699445    3      1      
iter:   4  08:56:38  -4.48  -4.02  -616.697891    3      1      
iter:   5  08:59:19  -4.63  -4.26  -616.697631    2      1      
iter:   6  09:02:05  -4.47  -4.36  -616.698617    3      1      
iter:   7  09:04:35  -4.52  -4.37  -616.697702    2      1      
iter:   8  09:07:14  -5.11  -4.52  -616.697970    2      1      
iter:   9  09:09:57  -5.16  -4.66  -616.697881    2      1      
iter:  10  09:12:39  -5.58  -4.59  -616.697674    2      1      
iter:  11  09:15:21  -5.51  -4.56  -616.697948    2      1      
iter:  12  09:18:01  -5.58  -4.87  -616.697881    2      1      
iter:  13  09:20:40  -6.39  -4.89  -616.697906    2      1      
iter:  14  09:23:21  -5.99  -4.95  -616.697822    2      1      
iter:  15  09:26:03  -5.85  -4.66  -616.697831    2      1      
iter:  16  09:28:45  -6.49  -4.93  -616.697939    2      1      
iter:  17  09:31:26  -6.83  -5.05  -616.697855    2      1      
iter:  18  09:34:08  -6.60  -5.00  -616.697859    2      1      
iter:  19  09:36:50  -6.67  -4.96  -616.697863    2      1      
iter:  20  09:39:33  -7.27  -4.93  -616.697892    2      1      
iter:  21  09:42:10  -7.53  -5.01  -616.697919    2      1      

Converged after 21 iterations.

Dipole moment: (-48.245647, -51.094796, -0.943469) |e|*Ang

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

Kinetic:       +668.644169
Potential:     -828.007276
External:        +0.000000
XC:            -488.678670
Entropy (-ST):   -0.515112
Local:          +31.601414
--------------------------
Free energy:   -616.955475
Extrapolated:  -616.697919

Fermi level: -7.62648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79950    0.18877
  0   295     -7.67023    0.13504
  0   296     -7.49636    0.04755
  0   297     -6.47463    0.00000

  1   294     -7.77981    0.36555
  1   295     -7.75303    0.34666
  1   296     -7.55341    0.14446
  1   297     -6.24683    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98151
  1 Ti   -0.00009    0.00523   -3.01700
  2 Ti    0.00009   -0.00124    3.23782
  3 O    -2.33969   -0.00033   -1.01814
  4 O     2.33943   -0.00033   -1.01811
  5 O    -0.00016   -0.00498    0.67319
  6 O    -0.00034    0.00372   -1.94731
  7 Ti    0.00350    0.00258    2.35729
  8 Ti   -0.00210    0.08509   -0.26764
  9 O    -0.65925    0.00311   -0.08217
 10 O     0.65327    0.00999   -0.09350
 11 O    -0.01013    0.02174   -1.24359
 12 O     0.00022    0.00228    0.00330
 13 Ti   -0.00046   -0.00529   -0.01127
 14 Ti   -0.00128   -0.02577    0.02254
 15 O    -0.00219   -0.02190   -0.00004
 16 O     0.00700   -0.00982   -0.01112
 17 O     0.01066    0.00319    0.01367
 18 O     0.01267   -0.01391   -0.01816
 19 Ti    0.00495   -0.00727    0.02162
 20 Ti   -0.00635    0.03889   -0.22917
 21 O    -0.04113    0.04281    0.06794
 22 O     0.04089    0.04371    0.04819
 23 O    -0.01037   -0.00693   -0.00816
 24 O     0.00002    0.00206    1.98078
 25 Ti    0.00001   -0.00667   -3.00337
 26 Ti    0.00011   -0.00026    3.23621
 27 O    -2.33906    0.00080   -1.01760
 28 O     2.33879    0.00085   -1.01763
 29 O    -0.00083    0.00866    0.68263
 30 O    -0.00033    0.00417   -1.94606
 31 Ti    0.00235    0.01294    2.37885
 32 Ti   -0.00420   -0.02427   -0.25268
 33 O    -0.70134    0.02509   -0.05216
 34 O     0.69786    0.02187   -0.05895
 35 O    -0.01117    0.03595   -1.23872
 36 O     0.00078   -0.01677    0.00340
 37 Ti    0.00180    0.00996   -0.01191
 38 Ti    0.00040   -0.00018    0.00581
 39 O     0.00718   -0.00363    0.00287
 40 O     0.00363   -0.00104    0.00259
 41 O    -0.00275   -0.01836    0.00354
 42 O    -0.00156   -0.00702   -0.01858
 43 Ti    0.00301    0.00893    0.03202
 44 Ti   -0.00427   -0.02786   -0.28224
 45 O    -0.01889   -0.08708    0.03466
 46 O     0.02268   -0.08737    0.02232
 47 O    -0.00336    0.01038   -0.02055
 48 O     0.00006   -0.00050    1.98307
 49 Ti   -0.00014   -0.00079   -3.00986
 50 Ti    0.00012    0.00218    3.23735
 51 O    -2.33857   -0.00035   -1.01738
 52 O     2.33829   -0.00030   -1.01729
 53 O    -0.00136    0.01594    0.69771
 54 O    -0.00039   -0.00042   -1.94685
 55 Ti    0.00563   -0.00950    2.37850
 56 Ti   -0.00523   -0.05426   -0.29878
 57 O    -0.70936    0.02992   -0.04074
 58 O     0.70246    0.02717   -0.05541
 59 O    -0.00854    0.04720   -1.24792
 60 O     0.00584   -0.00901   -0.00292
 61 Ti   -0.00414   -0.01173   -0.01352
 62 Ti   -0.00493    0.00472    0.02061
 63 O    -0.00102   -0.01597    0.00631
 64 O     0.00455    0.00181   -0.00497
 65 O     0.01323   -0.00698    0.00535
 66 O     0.00092    0.00426   -0.03839
 67 Ti    0.00133    0.00864    0.03911
 68 Ti    0.01011   -0.06277    0.02070
 69 O     0.00327    0.04088   -0.01673
 70 O    -0.00095    0.04459   -0.01584
 71 O     0.00244   -0.02478   -0.01709
 72 N     0.12345    0.06484    0.03773
 73 N    -0.14822    0.00767    0.10319
 74 O     0.02123    0.04976    0.20495

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   Ti  Ti                
        O   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      2.906817    3.663797   26.640344    ( 0.0000,  0.0000,  0.0000)
  73 N      3.974325    3.905869   26.493034    ( 0.0000,  0.0000,  0.0000)
  74 O      3.252284    4.541741   23.621003    ( 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  09:58:59  -3.51   +inf  -616.696905    4      1      
iter:   2  10:01:40  -4.05  -3.77  -616.705735    3      1      
iter:   3  10:04:21  -4.34  -3.55  -616.698895    3      1      
iter:   4  10:07:03  -4.57  -4.22  -616.698905    3      1      
iter:   5  10:09:39  -4.71  -4.35  -616.699474    3      1      
iter:   6  10:12:20  -4.68  -4.39  -616.699186    3      1      
iter:   7  10:15:02  -4.73  -4.56  -616.698935    3      1      
iter:   8  10:17:45  -5.12  -4.62  -616.699067    2      1      
iter:   9  10:20:21  -5.30  -4.84  -616.699076    2      1      
iter:  10  10:23:02  -5.48  -4.88  -616.699111    2      1      
iter:  11  10:25:44  -5.52  -4.95  -616.698970    2      1      
iter:  12  10:28:23  -5.83  -4.87  -616.699089    2      1      
iter:  13  10:30:58  -6.32  -5.03  -616.699087    2      1      
iter:  14  10:33:39  -6.43  -5.06  -616.699096    2      1      
iter:  15  10:36:21  -6.60  -5.11  -616.699050    3      1      
iter:  16  10:39:02  -6.64  -5.31  -616.699088    3      1      
iter:  17  10:41:44  -6.80  -5.41  -616.699071    2      1      
iter:  18  10:44:26  -6.83  -5.45  -616.699081    2      1      
iter:  19  10:47:07  -7.47  -5.50  -616.699068    2      1      

Converged after 19 iterations.

Dipole moment: (-48.246374, -51.094796, -0.942284) |e|*Ang

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

Kinetic:       +668.601784
Potential:     -827.975010
External:        +0.000000
XC:            -488.669389
Entropy (-ST):   -0.515436
Local:          +31.601265
--------------------------
Free energy:   -616.956786
Extrapolated:  -616.699068

Fermi level: -7.62554

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79852    0.18875
  0   295     -7.67002    0.13542
  0   296     -7.49586    0.04771
  0   297     -6.47362    0.00000

  1   294     -7.77933    0.36585
  1   295     -7.75244    0.34692
  1   296     -7.55293    0.14491
  1   297     -6.24582    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98074
  1 Ti   -0.00009    0.00522   -3.01748
  2 Ti    0.00009   -0.00124    3.23729
  3 O    -2.33968   -0.00033   -1.01847
  4 O     2.33942   -0.00033   -1.01844
  5 O    -0.00017   -0.00498    0.67323
  6 O    -0.00034    0.00370   -1.94711
  7 Ti    0.00349    0.00256    2.35734
  8 Ti   -0.00209    0.08507   -0.26755
  9 O    -0.65923    0.00311   -0.08211
 10 O     0.65325    0.00998   -0.09344
 11 O    -0.01014    0.02175   -1.24341
 12 O     0.00022    0.00227    0.00378
 13 Ti   -0.00037   -0.00509   -0.01212
 14 Ti   -0.00137   -0.02567    0.02228
 15 O    -0.00210   -0.02201    0.00001
 16 O     0.00690   -0.00993   -0.01107
 17 O     0.01073    0.00327    0.01525
 18 O     0.01263   -0.01358   -0.01754
 19 Ti    0.00470   -0.00690    0.02299
 20 Ti   -0.00606    0.03367   -0.23142
 21 O    -0.04257    0.04271    0.06777
 22 O     0.04219    0.04365    0.04815
 23 O    -0.01040   -0.00623   -0.00793
 24 O     0.00002    0.00206    1.98000
 25 Ti    0.00001   -0.00667   -3.00388
 26 Ti    0.00011   -0.00026    3.23567
 27 O    -2.33905    0.00080   -1.01793
 28 O     2.33878    0.00085   -1.01796
 29 O    -0.00083    0.00866    0.68270
 30 O    -0.00033    0.00417   -1.94584
 31 Ti    0.00235    0.01292    2.37891
 32 Ti   -0.00419   -0.02427   -0.25266
 33 O    -0.70135    0.02508   -0.05208
 34 O     0.69787    0.02187   -0.05888
 35 O    -0.01118    0.03595   -1.23852
 36 O     0.00079   -0.01674    0.00411
 37 Ti    0.00182    0.00948   -0.01331
 38 Ti    0.00036   -0.00030    0.00553
 39 O     0.00733   -0.00368    0.00283
 40 O     0.00346   -0.00111    0.00259
 41 O    -0.00264   -0.01819    0.00570
 42 O    -0.00164   -0.00694   -0.01794
 43 Ti    0.00308    0.00722    0.03238
 44 Ti    0.00122   -0.02127   -0.21720
 45 O    -0.02364   -0.08006    0.03698
 46 O     0.02814   -0.07951    0.02738
 47 O    -0.00193    0.01031   -0.01931
 48 O     0.00006   -0.00050    1.98229
 49 Ti   -0.00014   -0.00078   -3.01036
 50 Ti    0.00012    0.00218    3.23682
 51 O    -2.33856   -0.00034   -1.01771
 52 O     2.33828   -0.00030   -1.01762
 53 O    -0.00136    0.01594    0.69776
 54 O    -0.00039   -0.00039   -1.94665
 55 Ti    0.00563   -0.00945    2.37856
 56 Ti   -0.00522   -0.05423   -0.29872
 57 O    -0.70935    0.02993   -0.04067
 58 O     0.70246    0.02718   -0.05533
 59 O    -0.00855    0.04719   -1.24773
 60 O     0.00584   -0.00905   -0.00244
 61 Ti   -0.00412   -0.01153   -0.01511
 62 Ti   -0.00502    0.00477    0.01978
 63 O    -0.00088   -0.01587    0.00627
 64 O     0.00440    0.00193   -0.00498
 65 O     0.01330   -0.00708    0.00726
 66 O     0.00086    0.00372   -0.03743
 67 Ti    0.00145    0.01017    0.03971
 68 Ti    0.01038   -0.05730    0.01895
 69 O    -0.00052    0.03411   -0.01763
 70 O     0.00355    0.03694   -0.01396
 71 O     0.00241   -0.02583   -0.01693
 72 N     0.00346    0.02674    0.08891
 73 N     0.05215   -0.02292    0.10904
 74 O    -0.02011    0.01819    0.13372

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 O Ti  Ti                
        O   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      2.908263    3.660146   26.645833    ( 0.0000,  0.0000,  0.0000)
  73 N      3.973917    3.908556   26.499386    ( 0.0000,  0.0000,  0.0000)
  74 O      3.253890    4.543953   23.623601    ( 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  11:14:52  -3.50   +inf  -616.698459    4      1      
iter:   2  11:17:36  -4.07  -3.66  -616.709165    3      1      
iter:   3  11:20:20  -4.38  -3.45  -616.699610    3      1      
iter:   4  11:23:03  -4.64  -4.19  -616.699960    3      1      
iter:   5  11:25:47  -4.75  -4.40  -616.700191    3      1      
iter:   6  11:28:30  -4.65  -4.47  -616.699702    3      1      
iter:   7  11:31:15  -4.98  -4.60  -616.699925    2      1      
iter:   8  11:33:51  -5.22  -4.67  -616.699950    2      1      
iter:   9  11:36:34  -5.40  -4.81  -616.700079    2      1      
iter:  10  11:39:17  -5.58  -4.91  -616.699959    2      1      
iter:  11  11:42:00  -5.77  -4.85  -616.699961    2      1      
iter:  12  11:44:43  -5.80  -4.83  -616.700026    3      1      
iter:  13  11:47:26  -5.85  -5.00  -616.699960    2      1      
iter:  14  11:50:10  -6.00  -4.89  -616.699949    2      1      
iter:  15  11:52:53  -6.31  -4.82  -616.700056    2      1      
iter:  16  11:55:37  -6.30  -5.01  -616.700101    2      1      
iter:  17  11:58:20  -6.40  -4.84  -616.700022    3      1      
iter:  18  12:01:03  -6.47  -5.02  -616.700014    3      1      
iter:  19  12:03:47  -6.58  -4.93  -616.699924    3      1      
iter:  20  12:06:31  -6.81  -4.81  -616.699963    2      1      
iter:  21  12:09:10  -6.96  -4.86  -616.699982    2      1      
iter:  22  12:11:52  -7.38  -4.88  -616.699983    2      1      
iter:  23  12:14:35  -6.35  -4.98  -616.700037    2      1      
iter:  24  12:17:17  -6.82  -5.12  -616.700025    2      1      
iter:  25  12:20:00  -7.06  -5.33  -616.700051    2      1      
iter:  26  12:22:43  -7.71  -5.36  -616.699996    2      1      

Converged after 26 iterations.

Dipole moment: (-48.246824, -51.094816, -0.942830) |e|*Ang

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

Kinetic:       +668.462153
Potential:     -827.865169
External:        +0.000000
XC:            -488.641582
Entropy (-ST):   -0.515768
Local:          +31.602485
--------------------------
Free energy:   -616.957880
Extrapolated:  -616.699996

Fermi level: -7.62612

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79900    0.18873
  0   295     -7.67138    0.13584
  0   296     -7.49686    0.04787
  0   297     -6.47413    0.00000

  1   294     -7.78039    0.36616
  1   295     -7.75336    0.34718
  1   296     -7.55395    0.14534
  1   297     -6.24633    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98043
  1 Ti   -0.00009    0.00522   -3.01788
  2 Ti    0.00009   -0.00124    3.23711
  3 O    -2.33965   -0.00033   -1.01863
  4 O     2.33939   -0.00033   -1.01860
  5 O    -0.00017   -0.00497    0.67322
  6 O    -0.00034    0.00371   -1.94702
  7 Ti    0.00349    0.00253    2.35742
  8 Ti   -0.00209    0.08505   -0.26781
  9 O    -0.65926    0.00310   -0.08209
 10 O     0.65329    0.00998   -0.09342
 11 O    -0.01013    0.02173   -1.24325
 12 O     0.00021    0.00220    0.00428
 13 Ti   -0.00034   -0.00497   -0.01283
 14 Ti   -0.00138   -0.02572    0.02211
 15 O    -0.00195   -0.02209    0.00007
 16 O     0.00674   -0.01002   -0.01102
 17 O     0.01074    0.00357    0.01711
 18 O     0.01262   -0.01323   -0.01670
 19 Ti    0.00463   -0.00663    0.02312
 20 Ti   -0.00606    0.02894   -0.23415
 21 O    -0.04382    0.04273    0.06719
 22 O     0.04339    0.04368    0.04759
 23 O    -0.01043   -0.00543   -0.00942
 24 O     0.00002    0.00206    1.97968
 25 Ti    0.00001   -0.00666   -3.00428
 26 Ti    0.00011   -0.00026    3.23550
 27 O    -2.33902    0.00081   -1.01809
 28 O     2.33874    0.00085   -1.01812
 29 O    -0.00083    0.00866    0.68272
 30 O    -0.00033    0.00417   -1.94575
 31 Ti    0.00235    0.01293    2.37898
 32 Ti   -0.00419   -0.02426   -0.25302
 33 O    -0.70137    0.02510   -0.05208
 34 O     0.69789    0.02189   -0.05887
 35 O    -0.01118    0.03596   -1.23844
 36 O     0.00079   -0.01670    0.00479
 37 Ti    0.00180    0.00907   -0.01439
 38 Ti    0.00036   -0.00037    0.00523
 39 O     0.00761   -0.00366    0.00286
 40 O     0.00321   -0.00110    0.00263
 41 O    -0.00261   -0.01809    0.00804
 42 O    -0.00166   -0.00689   -0.01706
 43 Ti    0.00298    0.00577    0.03193
 44 Ti    0.00170   -0.01743   -0.14705
 45 O    -0.02897   -0.07257    0.03951
 46 O     0.03371   -0.07192    0.03152
 47 O    -0.00129    0.01038   -0.02000
 48 O     0.00006   -0.00050    1.98199
 49 Ti   -0.00014   -0.00079   -3.01076
 50 Ti    0.00012    0.00217    3.23665
 51 O    -2.33853   -0.00035   -1.01787
 52 O     2.33825   -0.00030   -1.01778
 53 O    -0.00136    0.01593    0.69776
 54 O    -0.00039   -0.00041   -1.94657
 55 Ti    0.00563   -0.00944    2.37863
 56 Ti   -0.00522   -0.05422   -0.29898
 57 O    -0.70938    0.02991   -0.04066
 58 O     0.70248    0.02716   -0.05532
 59 O    -0.00855    0.04721   -1.24756
 60 O     0.00583   -0.00902   -0.00196
 61 Ti   -0.00414   -0.01129   -0.01637
 62 Ti   -0.00504    0.00491    0.01915
 63 O    -0.00063   -0.01580    0.00630
 64 O     0.00417    0.00202   -0.00494
 65 O     0.01331   -0.00741    0.00910
 66 O     0.00084    0.00324   -0.03628
 67 Ti    0.00139    0.01146    0.03969
 68 Ti    0.01039   -0.05254    0.01712
 69 O    -0.00553    0.02637   -0.01748
 70 O     0.00874    0.02900   -0.01215
 71 O     0.00237   -0.02684   -0.01872
 72 N    -0.08060    0.00922    0.10205
 73 N     0.12951   -0.00183    0.09705
 74 O    -0.02194    0.00880    0.05533

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 O Ti  Ti                
        O   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      2.908413    3.657657   26.650021    ( 0.0000,  0.0000,  0.0000)
  73 N      3.972667    3.910215   26.503819    ( 0.0000,  0.0000,  0.0000)
  74 O      3.252643    4.545462   23.627639    ( 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  12:38:01  -3.67   +inf  -616.700309    3      1      
iter:   2  12:40:43  -4.21  -3.51  -616.714541    3      1      
iter:   3  12:43:28  -4.55  -3.32  -616.699701    3      1      
iter:   4  12:46:11  -4.93  -4.05  -616.700417    3      1      
iter:   5  12:48:57  -5.08  -4.36  -616.700475    3      1      
iter:   6  12:51:33  -5.02  -4.46  -616.700712    3      1      
iter:   7  12:54:16  -5.06  -4.54  -616.700042    3      1      
iter:   8  12:56:59  -5.40  -4.58  -616.700320    2      1      
iter:   9  12:59:43  -5.72  -4.71  -616.700489    2      1      
iter:  10  13:02:26  -5.74  -4.89  -616.700280    3      1      
iter:  11  13:05:10  -5.95  -4.78  -616.700499    2      1      
iter:  12  13:07:53  -6.07  -5.05  -616.700342    2      1      
iter:  13  13:10:36  -6.34  -4.94  -616.700440    2      1      
iter:  14  13:13:19  -6.33  -5.12  -616.700447    2      1      
iter:  15  13:16:03  -6.61  -5.03  -616.700504    2      1      
iter:  16  13:18:45  -6.84  -5.16  -616.700453    2      1      
iter:  17  13:21:27  -7.48  -5.32  -616.700486    2      1      

Converged after 17 iterations.

Dipole moment: (-48.246760, -51.094887, -0.942422) |e|*Ang

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

Kinetic:       +668.211827
Potential:     -827.669261
External:        +0.000000
XC:            -488.589416
Entropy (-ST):   -0.516086
Local:          +31.604407
--------------------------
Free energy:   -616.958529
Extrapolated:  -616.700486

Fermi level: -7.62554

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79866    0.18879
  0   295     -7.67181    0.13637
  0   296     -7.49687    0.04809
  0   297     -6.47373    0.00000

  1   294     -7.78045    0.36657
  1   295     -7.75318    0.34748
  1   296     -7.55398    0.14593
  1   297     -6.24593    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98114
  1 Ti   -0.00009    0.00523   -3.01743
  2 Ti    0.00009   -0.00122    3.23736
  3 O    -2.33984   -0.00033   -1.01835
  4 O     2.33958   -0.00033   -1.01831
  5 O    -0.00017   -0.00497    0.67365
  6 O    -0.00034    0.00373   -1.94708
  7 Ti    0.00349    0.00257    2.35738
  8 Ti   -0.00209    0.08512   -0.26805
  9 O    -0.65937    0.00311   -0.08213
 10 O     0.65340    0.00999   -0.09346
 11 O    -0.01014    0.02181   -1.24352
 12 O     0.00021    0.00229    0.00474
 13 Ti   -0.00036   -0.00498   -0.01384
 14 Ti   -0.00138   -0.02562    0.02189
 15 O    -0.00172   -0.02215    0.00024
 16 O     0.00652   -0.01008   -0.01083
 17 O     0.01072    0.00383    0.01995
 18 O     0.01264   -0.01275   -0.01496
 19 Ti    0.00471   -0.00694    0.02412
 20 Ti   -0.00609    0.02092   -0.23730
 21 O    -0.04564    0.04257    0.06680
 22 O     0.04524    0.04357    0.04715
 23 O    -0.01035   -0.00403   -0.01063
 24 O     0.00002    0.00205    1.98042
 25 Ti    0.00001   -0.00666   -3.00380
 26 Ti    0.00011   -0.00026    3.23577
 27 O    -2.33922    0.00081   -1.01779
 28 O     2.33894    0.00085   -1.01782
 29 O    -0.00083    0.00866    0.68323
 30 O    -0.00032    0.00417   -1.94580
 31 Ti    0.00235    0.01306    2.37906
 32 Ti   -0.00419   -0.02427   -0.25329
 33 O    -0.70145    0.02514   -0.05202
 34 O     0.69797    0.02193   -0.05883
 35 O    -0.01118    0.03596   -1.23855
 36 O     0.00079   -0.01669    0.00568
 37 Ti    0.00181    0.00854   -0.01639
 38 Ti    0.00035   -0.00033    0.00500
 39 O     0.00799   -0.00363    0.00281
 40 O     0.00283   -0.00106    0.00256
 41 O    -0.00263   -0.01798    0.01141
 42 O    -0.00159   -0.00680   -0.01560
 43 Ti    0.00331    0.00340    0.03186
 44 Ti    0.00028   -0.01213   -0.04046
 45 O    -0.03630   -0.06221    0.04408
 46 O     0.04076   -0.06131    0.03525
 47 O    -0.00133    0.01033   -0.01977
 48 O     0.00006   -0.00051    1.98269
 49 Ti   -0.00014   -0.00080   -3.01029
 50 Ti    0.00012    0.00216    3.23689
 51 O    -2.33873   -0.00035   -1.01757
 52 O     2.33845   -0.00030   -1.01748
 53 O    -0.00136    0.01592    0.69818
 54 O    -0.00039   -0.00042   -1.94662
 55 Ti    0.00563   -0.00961    2.37871
 56 Ti   -0.00522   -0.05429   -0.29922
 57 O    -0.70947    0.02987   -0.04061
 58 O     0.70257    0.02711   -0.05527
 59 O    -0.00855    0.04715   -1.24780
 60 O     0.00584   -0.00915   -0.00141
 61 Ti   -0.00413   -0.01077   -0.01836
 62 Ti   -0.00504    0.00480    0.01884
 63 O    -0.00025   -0.01577    0.00633
 64 O     0.00380    0.00204   -0.00493
 65 O     0.01328   -0.00768    0.01209
 66 O     0.00088    0.00259   -0.03431
 67 Ti    0.00162    0.01436    0.04001
 68 Ti    0.01055   -0.04477    0.01436
 69 O    -0.01262    0.01592   -0.01437
 70 O     0.01547    0.01811   -0.00988
 71 O     0.00251   -0.02839   -0.01997
 72 N    -0.14506   -0.00222    0.12331
 73 N     0.19716    0.01030    0.09644
 74 O    -0.01815   -0.00451   -0.06435

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 O Ti  Ti                
        O   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      2.907330    3.658534   26.649782    ( 0.0000,  0.0000,  0.0000)
  73 N      3.971417    3.912370   26.500366    ( 0.0000,  0.0000,  0.0000)
  74 O      3.248796    4.546237   23.629709    ( 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  14:14:56  -3.88   +inf  -616.699007    4      1      
iter:   2  14:17:39  -4.16  -3.40  -616.720910    3      1      
iter:   3  14:20:23  -4.65  -3.21  -616.699978    3      1      
iter:   4  14:23:06  -5.01  -4.32  -616.699545    3      1      
iter:   5  14:25:49  -5.22  -4.40  -616.700618    2      1      
iter:   6  14:28:32  -5.31  -4.28  -616.699325    3      1      
iter:   7  14:31:15  -5.47  -4.56  -616.699847    3      1      
iter:   8  14:33:59  -5.61  -4.75  -616.699522    3      1      
iter:   9  14:36:37  -6.10  -4.78  -616.699846    3      1      
iter:  10  14:39:20  -6.18  -4.83  -616.699686    3      1      
iter:  11  14:42:02  -6.42  -5.04  -616.699751    2      1      
iter:  12  14:44:45  -6.55  -5.03  -616.699627    3      1      
iter:  13  14:47:28  -6.70  -5.16  -616.699687    2      1      
iter:  14  14:50:11  -7.06  -5.34  -616.699724    2      1      
iter:  15  14:52:54  -7.24  -5.35  -616.699706    2      1      
iter:  16  14:55:38  -7.59  -5.59  -616.699671    2      1      

Converged after 16 iterations.

Dipole moment: (-48.245893, -51.094763, -0.942381) |e|*Ang

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

Kinetic:       +667.963400
Potential:     -827.472639
External:        +0.000000
XC:            -488.537537
Entropy (-ST):   -0.516394
Local:          +31.605302
--------------------------
Free energy:   -616.957868
Extrapolated:  -616.699671

Fermi level: -7.62552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79854    0.18876
  0   295     -7.67241    0.13669
  0   296     -7.49722    0.04823
  0   297     -6.47369    0.00000

  1   294     -7.78080    0.36681
  1   295     -7.75346    0.34770
  1   296     -7.55434    0.14631
  1   297     -6.24589    0.00000


