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

User:   hao@node501.cluster
Date:   Sat Jun  5 07:16:10 2021
Arch:   x86_64
Pid:    37566
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: 102.66 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               
          OTi       Ti            
                O Ti  O           
        OTi O O     O             
          O                       
       Ti   Oi  TiO               
        O     O    Ti   O         
          Ti    O   O             
        Ti  O    Ti   O           
          O         Ti            
          OTi  Ti   O O           
        O   O     Ti              
         Ti   O     O             
          O Ti  TiO               
       Ti   O O    Oi   O         
          Ti    O   O             
            O    Ti   O           
        Ti        O               
          O    Ti   O             
                                  
                                  
                                  
                                  
                                  

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.257091    3.159716   26.395175    ( 0.0000,  0.0000,  0.0000)
  73 N      3.597090    4.190440   26.251129    ( 0.0000,  0.0000,  0.0000)
  74 O      3.216359    4.610839   23.618170    ( 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  07:20:19  +0.73   +inf  -728.931494    5      1      
iter:   2  07:23:26  -0.14  -0.89  -690.931874    35     1      
iter:   3  07:26:32  +0.68  -0.94  -606.034116    37     1      
iter:   4  07:29:40  +0.23  -1.33  -612.095152    30     1      
iter:   5  07:32:47  -0.31  -1.37  -617.334162    35     1      
iter:   6  07:35:56  -0.68  -1.32  -616.394253    5      1      
iter:   7  07:39:03  -0.53  -1.37  -615.837746    34     1      
iter:   8  07:42:11  -0.45  -1.51  -617.259069    36     1      
iter:   9  07:45:18  -1.06  -1.78  -616.596654    35     1      
iter:  10  07:48:25  -1.37  -1.91  -616.703116    4      1      
iter:  11  07:51:33  -1.64  -2.05  -616.699550    4      1      
iter:  12  07:54:40  -1.83  -2.12  -616.772037    4      1      
iter:  13  07:57:49  -2.04  -2.15  -616.694262    4      1      
iter:  14  08:00:57  -2.02  -2.25  -616.758869    6      1      
iter:  15  08:04:04  -2.41  -2.23  -616.678727    3      1      
iter:  16  08:07:10  -2.54  -2.33  -616.697736    4      1      
iter:  17  08:10:16  -2.77  -2.51  -616.678028    4      1      
iter:  18  08:13:22  -2.82  -2.61  -616.647871    5      1      
iter:  19  08:16:28  -3.17  -2.77  -616.636111    4      1      
iter:  20  08:19:34  -3.25  -2.91  -616.626368    3      1      
iter:  21  08:22:41  -3.70  -3.00  -616.626732    2      1      
iter:  22  08:25:48  -3.33  -3.17  -616.623188    3      1      
iter:  23  08:28:56  -3.85  -3.28  -616.625231    3      1      
iter:  24  08:32:04  -4.17  -3.38  -616.624253    2      1      
iter:  25  08:35:11  -4.21  -3.36  -616.624458    2      1      
iter:  26  08:38:18  -4.74  -3.33  -616.624999    3      1      
iter:  27  08:41:26  -4.57  -3.43  -616.624295    3      1      
iter:  28  08:44:34  -5.03  -3.45  -616.624295    3      1      
iter:  29  08:47:41  -4.81  -3.46  -616.624138    3      1      
iter:  30  08:50:48  -3.95  -3.54  -616.624623    2      1      
iter:  31  08:53:56  -4.57  -3.82  -616.624392    3      1      
iter:  32  08:57:03  -5.14  -3.88  -616.625102    2      1      
iter:  33  09:00:11  -5.05  -3.91  -616.624162    2      1      
iter:  34  09:03:18  -5.50  -3.91  -616.624022    2      1      
iter:  35  09:06:24  -5.57  -4.01  -616.624098    2      1      
iter:  36  09:09:29  -5.98  -4.08  -616.624172    2      1      
iter:  37  09:12:36  -5.70  -4.27  -616.624127    2      1      
iter:  38  09:15:42  -6.24  -4.44  -616.624300    2      1      
iter:  39  09:18:47  -6.56  -4.46  -616.624147    2      1      
iter:  40  09:21:53  -6.83  -4.47  -616.624308    2      1      
iter:  41  09:25:00  -6.04  -4.53  -616.624301    2      1      
iter:  42  09:28:06  -6.49  -4.71  -616.624307    2      1      
iter:  43  09:31:12  -6.70  -4.71  -616.624347    2      1      
iter:  44  09:34:19  -7.30  -4.64  -616.624164    2      1      
iter:  45  09:37:23  -7.84  -4.65  -616.624261    2      1      

Converged after 45 iterations.

Dipole moment: (-48.240255, -51.082562, -0.950157) |e|*Ang

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

Kinetic:       +670.831744
Potential:     -829.739161
External:        +0.000000
XC:            -489.089216
Entropy (-ST):   -0.516026
Local:          +31.630385
--------------------------
Free energy:   -616.882274
Extrapolated:  -616.624261

Fermi level: -7.63322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80624    0.18876
  0   295     -7.67874    0.13597
  0   296     -7.50391    0.04785
  0   297     -6.48148    0.00000

  1   294     -7.78852    0.36682
  1   295     -7.75969    0.34659
  1   296     -7.56099    0.14528
  1   297     -6.25368    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.97735
  1 Ti   -0.00009    0.00524   -3.01451
  2 Ti    0.00008   -0.00124    3.23585
  3 O    -2.33857   -0.00033   -1.01728
  4 O     2.33832   -0.00033   -1.01726
  5 O    -0.00016   -0.00495    0.67466
  6 O    -0.00034    0.00368   -1.94790
  7 Ti    0.00354    0.00234    2.35585
  8 Ti   -0.00213    0.08526   -0.26765
  9 O    -0.65773    0.00313   -0.08222
 10 O     0.65173    0.00999   -0.09359
 11 O    -0.01015    0.02180   -1.23958
 12 O     0.00028    0.00490    0.00262
 13 Ti   -0.00099   -0.00295   -0.01063
 14 Ti   -0.00097   -0.02443    0.02534
 15 O    -0.00139   -0.02439   -0.00053
 16 O     0.00619   -0.01241   -0.01125
 17 O     0.01087    0.00175    0.01325
 18 O     0.01255   -0.01401   -0.01592
 19 Ti    0.00578   -0.00278    0.02487
 20 Ti   -0.01101    0.02521   -0.23804
 21 O    -0.03891    0.04310    0.06638
 22 O     0.04021    0.04431    0.04631
 23 O    -0.01131    0.00033    0.00164
 24 O     0.00001    0.00205    1.97664
 25 Ti    0.00001   -0.00671   -3.00092
 26 Ti    0.00011   -0.00026    3.23423
 27 O    -2.33794    0.00081   -1.01676
 28 O     2.33767    0.00085   -1.01679
 29 O    -0.00082    0.00865    0.68412
 30 O    -0.00032    0.00415   -1.94664
 31 Ti    0.00233    0.01300    2.37758
 32 Ti   -0.00420   -0.02422   -0.25263
 33 O    -0.69990    0.02504   -0.05194
 34 O     0.69643    0.02184   -0.05874
 35 O    -0.01113    0.03602   -1.23451
 36 O     0.00082   -0.01622    0.00201
 37 Ti    0.00186    0.00524   -0.01283
 38 Ti    0.00024   -0.00238    0.00251
 39 O     0.00837   -0.00263    0.00106
 40 O     0.00214    0.00035    0.00080
 41 O    -0.00339   -0.01436    0.01405
 42 O    -0.00140   -0.00391   -0.01263
 43 Ti    0.00974   -0.00891    0.01482
 44 Ti   -0.03224    0.08865   -0.23522
 45 O    -0.03243   -0.07068    0.09764
 46 O     0.03555   -0.07527    0.05418
 47 O    -0.01607    0.00553    0.00438
 48 O     0.00006   -0.00052    1.97892
 49 Ti   -0.00014   -0.00075   -3.00742
 50 Ti    0.00012    0.00219    3.23541
 51 O    -2.33744   -0.00035   -1.01654
 52 O     2.33717   -0.00030   -1.01644
 53 O    -0.00136    0.01590    0.69926
 54 O    -0.00039   -0.00035   -1.94746
 55 Ti    0.00562   -0.00930    2.37722
 56 Ti   -0.00527   -0.05439   -0.29908
 57 O    -0.70801    0.02994   -0.04055
 58 O     0.70113    0.02717   -0.05520
 59 O    -0.00855    0.04711   -1.24380
 60 O     0.00581   -0.01121   -0.00314
 61 Ti   -0.00357   -0.01110   -0.01784
 62 Ti   -0.00476    0.00579    0.01040
 63 O    -0.00057   -0.01404    0.00535
 64 O     0.00367    0.00349   -0.00604
 65 O     0.01291   -0.00705    0.00634
 66 O     0.00166    0.00114   -0.02891
 67 Ti   -0.00046    0.02161    0.03797
 68 Ti    0.01414   -0.05150    0.03764
 69 O     0.01444    0.03031   -0.04460
 70 O    -0.01894    0.03693   -0.07527
 71 O     0.00405   -0.03274   -0.01574
 72 N    -0.43623   -1.39582    0.16682
 73 N     0.52075    1.30313    0.12787
 74 O     0.00768   -0.09255   -0.01931

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.248950    3.144975   26.396141    ( 0.0000,  0.0000,  0.0000)
  73 N      3.604133    4.206143   26.241214    ( 0.0000,  0.0000,  0.0000)
  74 O      3.215774    4.612475   23.618734    ( 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  11:38:52  -1.94   +inf  -617.289618    36     1      
iter:   2  11:41:59  -2.55  -2.42  -616.880714    33     1      
iter:   3  11:45:05  -3.08  -2.60  -616.718814    5      1      
iter:   4  11:48:12  -2.79  -2.88  -616.663274    5      1      
iter:   5  11:51:18  -3.49  -2.96  -616.673814    4      1      
iter:   6  11:54:25  -3.00  -3.06  -616.641565    30     1      
iter:   7  11:57:31  -3.17  -3.04  -616.602667    5      1      
iter:   8  12:00:37  -3.28  -3.31  -616.591193    5      1      
iter:   9  12:03:44  -3.73  -3.41  -616.590340    4      1      
iter:  10  12:06:50  -3.91  -3.55  -616.590500    4      1      
iter:  11  12:09:56  -4.18  -3.63  -616.589537    3      1      
iter:  12  12:13:02  -4.22  -3.72  -616.589033    4      1      
iter:  13  12:16:08  -4.31  -3.80  -616.586860    4      1      
iter:  14  12:19:14  -4.48  -3.96  -616.587443    3      1      
iter:  15  12:22:20  -4.57  -4.06  -616.586910    3      1      
iter:  16  12:25:27  -4.77  -4.21  -616.587172    3      1      
iter:  17  12:28:34  -4.96  -4.29  -616.586843    3      1      
iter:  18  12:31:41  -5.15  -4.35  -616.586829    3      1      
iter:  19  12:34:47  -5.36  -4.47  -616.587202    3      1      
iter:  20  12:37:54  -5.66  -4.60  -616.587001    3      1      
iter:  21  12:41:01  -5.93  -4.72  -616.587009    3      1      
iter:  22  12:44:07  -6.15  -4.86  -616.587017    2      1      
iter:  23  12:47:13  -6.12  -4.92  -616.587052    2      1      
iter:  24  12:50:20  -6.22  -5.13  -616.587039    2      1      
iter:  25  12:53:27  -6.49  -5.19  -616.587044    2      1      
iter:  26  12:56:33  -6.85  -5.26  -616.587009    2      1      
iter:  27  12:59:38  -6.92  -5.22  -616.587054    2      1      
iter:  28  13:02:44  -6.92  -5.36  -616.587060    2      1      
iter:  29  13:05:50  -7.14  -5.39  -616.587071    2      1      
iter:  30  13:08:56  -7.22  -5.56  -616.587050    2      1      
iter:  31  13:12:02  -7.39  -5.69  -616.587051    2      1      
iter:  32  13:15:06  -7.71  -5.77  -616.587042    2      1      

Converged after 32 iterations.

Dipole moment: (-48.239995, -51.082131, -0.953677) |e|*Ang

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

Kinetic:       +665.138779
Potential:     -825.124208
External:        +0.000000
XC:            -487.962001
Entropy (-ST):   -0.516281
Local:          +31.618528
--------------------------
Free energy:   -616.845183
Extrapolated:  -616.587042

Fermi level: -7.63597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80892    0.18874
  0   295     -7.68169    0.13608
  0   296     -7.50683    0.04791
  0   297     -6.48401    0.00000

  1   294     -7.79141    0.36691
  1   295     -7.76258    0.34669
  1   296     -7.56393    0.14546
  1   297     -6.25621    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98137
  1 Ti   -0.00010    0.00524   -3.01750
  2 Ti    0.00009   -0.00124    3.23721
  3 O    -2.33958   -0.00033   -1.01831
  4 O     2.33932   -0.00033   -1.01827
  5 O    -0.00016   -0.00496    0.67333
  6 O    -0.00034    0.00374   -1.94697
  7 Ti    0.00354    0.00233    2.35726
  8 Ti   -0.00213    0.08506   -0.26779
  9 O    -0.65933    0.00313   -0.08207
 10 O     0.65334    0.01000   -0.09343
 11 O    -0.01017    0.02172   -1.24328
 12 O     0.00025    0.00208    0.00387
 13 Ti   -0.00102   -0.00288   -0.01277
 14 Ti   -0.00096   -0.02440    0.02639
 15 O    -0.00248   -0.02457    0.00006
 16 O     0.00736   -0.01262   -0.01063
 17 O     0.01090    0.00275    0.01562
 18 O     0.01248   -0.01395   -0.01806
 19 Ti    0.00577   -0.00243    0.02551
 20 Ti   -0.01137    0.02452   -0.24070
 21 O    -0.04124    0.04288    0.06462
 22 O     0.04265    0.04421    0.04448
 23 O    -0.01138    0.00023   -0.00706
 24 O     0.00001    0.00206    1.98066
 25 Ti    0.00001   -0.00672   -3.00388
 26 Ti    0.00011   -0.00026    3.23560
 27 O    -2.33895    0.00081   -1.01776
 28 O     2.33868    0.00085   -1.01779
 29 O    -0.00081    0.00865    0.68283
 30 O    -0.00033    0.00414   -1.94570
 31 Ti    0.00233    0.01303    2.37883
 32 Ti   -0.00420   -0.02419   -0.25301
 33 O    -0.70132    0.02510   -0.05204
 34 O     0.69785    0.02190   -0.05884
 35 O    -0.01114    0.03604   -1.23822
 36 O     0.00083   -0.01599    0.00455
 37 Ti    0.00181    0.00735   -0.01265
 38 Ti    0.00024   -0.00238    0.00359
 39 O     0.00721   -0.00257    0.00268
 40 O     0.00336    0.00035    0.00243
 41 O    -0.00342   -0.01461    0.00713
 42 O    -0.00149   -0.00404   -0.01465
 43 Ti    0.01016   -0.00928    0.01559
 44 Ti   -0.03286    0.09044   -0.22260
 45 O    -0.03584   -0.06980    0.09908
 46 O     0.03886   -0.07497    0.05487
 47 O    -0.01642    0.00547   -0.00448
 48 O     0.00006   -0.00051    1.98293
 49 Ti   -0.00014   -0.00074   -3.01038
 50 Ti    0.00012    0.00218    3.23676
 51 O    -2.33845   -0.00035   -1.01754
 52 O     2.33818   -0.00031   -1.01745
 53 O    -0.00135    0.01591    0.69792
 54 O    -0.00039   -0.00041   -1.94653
 55 Ti    0.00562   -0.00933    2.37852
 56 Ti   -0.00527   -0.05425   -0.29920
 57 O    -0.70946    0.02988   -0.04061
 58 O     0.70259    0.02711   -0.05527
 59 O    -0.00857    0.04714   -1.24747
 60 O     0.00585   -0.00919   -0.00172
 61 Ti   -0.00359   -0.01323   -0.01796
 62 Ti   -0.00478    0.00584    0.01127
 63 O    -0.00163   -0.01430    0.00683
 64 O     0.00482    0.00318   -0.00458
 65 O     0.01290   -0.00806    0.00871
 66 O     0.00161    0.00071   -0.03093
 67 Ti   -0.00072    0.02179    0.03846
 68 Ti    0.01452   -0.05073    0.03522
 69 O     0.01168    0.02986   -0.04526
 70 O    -0.01623    0.03640   -0.07615
 71 O     0.00401   -0.03314   -0.02393
 72 N     1.04578    3.00424   -0.38416
 73 N    -0.87783   -3.04821    0.75083
 74 O     0.00365   -0.07874   -0.05568

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.253577    3.155222   26.394993    ( 0.0000,  0.0000,  0.0000)
  73 N      3.600876    4.195045   26.247653    ( 0.0000,  0.0000,  0.0000)
  74 O      3.215979    4.611279   23.618259    ( 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  13:22:47  -2.33   +inf  -617.170165    29     1      
iter:   2  13:25:53  -2.45  -2.42  -616.876081    3      1      
iter:   3  13:28:59  -3.00  -2.52  -616.781984    2      1      
iter:   4  13:32:05  -3.62  -2.74  -616.694184    4      1      
iter:   5  13:35:10  -3.56  -3.01  -616.656643    3      1      
iter:   6  13:38:16  -2.96  -3.16  -616.654617    4      1      
iter:   7  13:41:22  -3.72  -2.92  -616.645083    3      1      
iter:   8  13:44:28  -3.63  -3.28  -616.652145    5      1      
iter:   9  13:47:33  -3.76  -3.30  -616.640812    4      1      
iter:  10  13:50:39  -3.90  -3.44  -616.630740    4      1      
iter:  11  13:53:45  -4.32  -3.67  -616.631566    3      1      
iter:  12  13:56:50  -4.41  -3.76  -616.630813    4      1      
iter:  13  13:59:56  -4.68  -3.91  -616.630790    3      1      
iter:  14  14:03:01  -4.79  -3.97  -616.630753    3      1      
iter:  15  14:06:07  -4.83  -4.18  -616.630377    3      1      
iter:  16  14:09:13  -5.07  -4.22  -616.630987    3      1      
iter:  17  14:12:19  -5.23  -4.20  -616.630641    3      1      
iter:  18  14:15:26  -5.13  -4.31  -616.630427    3      1      
iter:  19  14:18:33  -5.28  -4.52  -616.630235    3      1      
iter:  20  14:21:39  -5.47  -4.64  -616.630368    2      1      
iter:  21  14:24:44  -5.65  -4.75  -616.630327    2      1      
iter:  22  14:27:50  -6.01  -4.84  -616.630320    2      1      
iter:  23  14:30:56  -6.19  -4.90  -616.630233    3      1      
iter:  24  14:34:02  -6.47  -5.02  -616.630271    2      1      
iter:  25  14:37:08  -6.78  -5.17  -616.630270    2      1      
iter:  26  14:40:14  -6.89  -5.26  -616.630313    2      1      
iter:  27  14:43:20  -7.27  -5.38  -616.630298    3      1      
iter:  28  14:46:26  -7.31  -5.66  -616.630300    2      1      
iter:  29  14:49:29  -7.41  -5.73  -616.630302    2      1      

Converged after 29 iterations.

Dipole moment: (-48.240062, -51.082766, -0.950653) |e|*Ang

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

Kinetic:       +668.826579
Potential:     -828.098924
External:        +0.000000
XC:            -488.723007
Entropy (-ST):   -0.516089
Local:          +31.623095
--------------------------
Free energy:   -616.888346
Extrapolated:  -616.630302

Fermi level: -7.63313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80614    0.18876
  0   295     -7.67863    0.13597
  0   296     -7.50386    0.04787
  0   297     -6.48119    0.00000

  1   294     -7.78842    0.36682
  1   295     -7.75962    0.34661
  1   296     -7.56094    0.14533
  1   297     -6.25339    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98152
  1 Ti   -0.00010    0.00524   -3.01712
  2 Ti    0.00009   -0.00123    3.23742
  3 O    -2.33960   -0.00033   -1.01802
  4 O     2.33934   -0.00033   -1.01799
  5 O    -0.00016   -0.00497    0.67335
  6 O    -0.00034    0.00374   -1.94705
  7 Ti    0.00354    0.00234    2.35717
  8 Ti   -0.00213    0.08506   -0.26778
  9 O    -0.65933    0.00313   -0.08211
 10 O     0.65333    0.01000   -0.09347
 11 O    -0.01017    0.02172   -1.24332
 12 O     0.00025    0.00208    0.00377
 13 Ti   -0.00102   -0.00290   -0.01252
 14 Ti   -0.00097   -0.02438    0.02655
 15 O    -0.00248   -0.02454    0.00008
 16 O     0.00735   -0.01259   -0.01060
 17 O     0.01089    0.00272    0.01542
 18 O     0.01250   -0.01390   -0.01809
 19 Ti    0.00579   -0.00269    0.02491
 20 Ti   -0.01116    0.02599   -0.24045
 21 O    -0.04096    0.04287    0.06395
 22 O     0.04235    0.04417    0.04380
 23 O    -0.01139    0.00032   -0.00591
 24 O     0.00001    0.00206    1.98081
 25 Ti    0.00001   -0.00671   -3.00349
 26 Ti    0.00011   -0.00026    3.23582
 27 O    -2.33897    0.00081   -1.01747
 28 O     2.33870    0.00085   -1.01750
 29 O    -0.00081    0.00865    0.68285
 30 O    -0.00033    0.00414   -1.94577
 31 Ti    0.00233    0.01302    2.37873
 32 Ti   -0.00420   -0.02420   -0.25298
 33 O    -0.70132    0.02510   -0.05208
 34 O     0.69785    0.02189   -0.05887
 35 O    -0.01115    0.03603   -1.23823
 36 O     0.00083   -0.01600    0.00441
 37 Ti    0.00183    0.00760   -0.01208
 38 Ti    0.00024   -0.00237    0.00380
 39 O     0.00717   -0.00254    0.00275
 40 O     0.00340    0.00039    0.00250
 41 O    -0.00342   -0.01466    0.00679
 42 O    -0.00148   -0.00406   -0.01452
 43 Ti    0.00994   -0.00854    0.01502
 44 Ti   -0.03254    0.08879   -0.23592
 45 O    -0.03446   -0.07172    0.09699
 46 O     0.03751   -0.07654    0.05301
 47 O    -0.01639    0.00535   -0.00374
 48 O     0.00006   -0.00052    1.98308
 49 Ti   -0.00014   -0.00075   -3.01000
 50 Ti    0.00012    0.00218    3.23697
 51 O    -2.33848   -0.00035   -1.01725
 52 O     2.33820   -0.00031   -1.01716
 53 O    -0.00135    0.01592    0.69794
 54 O    -0.00039   -0.00041   -1.94660
 55 Ti    0.00561   -0.00934    2.37841
 56 Ti   -0.00527   -0.05425   -0.29919
 57 O    -0.70946    0.02988   -0.04065
 58 O     0.70258    0.02712   -0.05531
 59 O    -0.00857    0.04714   -1.24751
 60 O     0.00585   -0.00919   -0.00183
 61 Ti   -0.00359   -0.01343   -0.01738
 62 Ti   -0.00478    0.00580    0.01157
 63 O    -0.00166   -0.01436    0.00690
 64 O     0.00485    0.00313   -0.00450
 65 O     0.01291   -0.00805    0.00854
 66 O     0.00159    0.00072   -0.03100
 67 Ti   -0.00055    0.02124    0.03800
 68 Ti    0.01428   -0.05216    0.03523
 69 O     0.01263    0.03127   -0.04596
 70 O    -0.01714    0.03792   -0.07697
 71 O     0.00397   -0.03303   -0.02341
 72 N     0.07497    0.15326   -0.02096
 73 N     0.04385   -0.22174    0.32933
 74 O     0.00670   -0.08932   -0.02994

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.253998    3.158619   26.394330    ( 0.0000,  0.0000,  0.0000)
  73 N      3.601521    4.191296   26.248998    ( 0.0000,  0.0000,  0.0000)
  74 O      3.215881    4.610841   23.618069    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.557349   8.946877  32.458964
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:57:11  -3.36   +inf  -616.690893    5      1      
iter:   2  15:00:18  -3.32  -2.84  -616.697028    4      1      
iter:   3  15:03:24  -3.87  -2.68  -616.647431    3      1      
iter:   4  15:06:31  -4.62  -3.28  -616.633505    3      1      
iter:   5  15:09:38  -4.09  -3.57  -616.626305    3      1      
iter:   6  15:12:44  -4.28  -3.45  -616.630773    4      1      
iter:   7  15:15:50  -5.01  -3.88  -616.630625    2      1      
iter:   8  15:18:56  -4.90  -4.00  -616.629362    3      1      
iter:   9  15:22:02  -4.84  -4.19  -616.628679    4      1      
iter:  10  15:25:09  -5.49  -4.19  -616.629284    2      1      
iter:  11  15:28:16  -5.67  -4.21  -616.628966    3      1      
iter:  12  15:31:22  -5.75  -4.28  -616.628676    3      1      
iter:  13  15:34:27  -5.75  -4.44  -616.628729    3      1      
iter:  14  15:37:32  -5.88  -4.52  -616.628785    3      1      
iter:  15  15:40:38  -5.92  -4.73  -616.628887    3      1      
iter:  16  15:43:44  -6.19  -4.86  -616.628843    2      1      
iter:  17  15:46:50  -6.41  -4.97  -616.628867    3      1      
iter:  18  15:49:56  -6.48  -5.16  -616.628834    2      1      
iter:  19  15:53:10  -6.92  -5.24  -616.628855    2      1      
iter:  20  15:56:16  -7.05  -5.29  -616.628836    2      1      
iter:  21  15:59:20  -6.81  -5.37  -616.628868    3      1      
iter:  22  16:02:23  -7.32  -5.26  -616.628841    2      1      
iter:  23  16:05:26  -7.50  -5.50  -616.628831    2      1      

Converged after 23 iterations.

Dipole moment: (-48.240067, -51.082847, -0.950370) |e|*Ang

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

Kinetic:       +669.985146
Potential:     -829.025683
External:        +0.000000
XC:            -488.955167
Entropy (-ST):   -0.516051
Local:          +31.624899
--------------------------
Free energy:   -616.886857
Extrapolated:  -616.628831

Fermi level: -7.63282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80581    0.18876
  0   295     -7.67827    0.13594
  0   296     -7.50351    0.04785
  0   297     -6.48086    0.00000

  1   294     -7.78807    0.36679
  1   295     -7.75928    0.34659
  1   296     -7.56059    0.14529
  1   297     -6.25306    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98125
  1 Ti   -0.00010    0.00524   -3.01736
  2 Ti    0.00009   -0.00124    3.23738
  3 O    -2.33956   -0.00033   -1.01824
  4 O     2.33931   -0.00033   -1.01821
  5 O    -0.00016   -0.00497    0.67319
  6 O    -0.00034    0.00373   -1.94702
  7 Ti    0.00354    0.00237    2.35711
  8 Ti   -0.00213    0.08505   -0.26772
  9 O    -0.65930    0.00314   -0.08210
 10 O     0.65330    0.01001   -0.09346
 11 O    -0.01017    0.02172   -1.24334
 12 O     0.00025    0.00206    0.00370
 13 Ti   -0.00102   -0.00289   -0.01253
 14 Ti   -0.00097   -0.02438    0.02652
 15 O    -0.00249   -0.02453    0.00007
 16 O     0.00736   -0.01258   -0.01062
 17 O     0.01089    0.00265    0.01502
 18 O     0.01251   -0.01401   -0.01828
 19 Ti    0.00581   -0.00273    0.02525
 20 Ti   -0.01113    0.02617   -0.24006
 21 O    -0.04082    0.04291    0.06465
 22 O     0.04223    0.04419    0.04448
 23 O    -0.01139    0.00015   -0.00537
 24 O     0.00001    0.00206    1.98054
 25 Ti    0.00001   -0.00672   -3.00374
 26 Ti    0.00011   -0.00027    3.23577
 27 O    -2.33893    0.00081   -1.01770
 28 O     2.33867    0.00085   -1.01772
 29 O    -0.00081    0.00865    0.68267
 30 O    -0.00033    0.00415   -1.94575
 31 Ti    0.00233    0.01297    2.37868
 32 Ti   -0.00420   -0.02422   -0.25291
 33 O    -0.70129    0.02509   -0.05208
 34 O     0.69782    0.02188   -0.05887
 35 O    -0.01114    0.03603   -1.23829
 36 O     0.00083   -0.01602    0.00426
 37 Ti    0.00183    0.00751   -0.01220
 38 Ti    0.00025   -0.00237    0.00391
 39 O     0.00713   -0.00259    0.00271
 40 O     0.00344    0.00034    0.00246
 41 O    -0.00343   -0.01467    0.00631
 42 O    -0.00147   -0.00407   -0.01476
 43 Ti    0.00991   -0.00850    0.01524
 44 Ti   -0.03256    0.08809   -0.24162
 45 O    -0.03385   -0.07273    0.09720
 46 O     0.03692   -0.07749    0.05313
 47 O    -0.01639    0.00523   -0.00323
 48 O     0.00006   -0.00052    1.98281
 49 Ti   -0.00014   -0.00075   -3.01026
 50 Ti    0.00012    0.00219    3.23693
 51 O    -2.33844   -0.00035   -1.01747
 52 O     2.33816   -0.00031   -1.01739
 53 O    -0.00135    0.01592    0.69777
 54 O    -0.00039   -0.00040   -1.94657
 55 Ti    0.00562   -0.00932    2.37833
 56 Ti   -0.00527   -0.05422   -0.29915
 57 O    -0.70943    0.02989   -0.04066
 58 O     0.70256    0.02713   -0.05531
 59 O    -0.00857    0.04715   -1.24754
 60 O     0.00585   -0.00917   -0.00191
 61 Ti   -0.00360   -0.01335   -0.01747
 62 Ti   -0.00477    0.00580    0.01164
 63 O    -0.00169   -0.01435    0.00687
 64 O     0.00488    0.00314   -0.00453
 65 O     0.01291   -0.00799    0.00817
 66 O     0.00159    0.00082   -0.03121
 67 Ti   -0.00051    0.02126    0.03829
 68 Ti    0.01423   -0.05229    0.03561
 69 O     0.01319    0.03221   -0.04535
 70 O    -0.01769    0.03892   -0.07649
 71 O     0.00397   -0.03278   -0.02283
 72 N    -0.23210   -0.78799    0.09414
 73 N     0.35392    0.70703    0.19705
 74 O     0.00755   -0.09096   -0.02612

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.252431    3.157500   26.394123    ( 0.0000,  0.0000,  0.0000)
  73 N      3.603694    4.192389   26.247590    ( 0.0000,  0.0000,  0.0000)
  74 O      3.215689    4.610934   23.618055    ( 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  16:13:08  -3.87   +inf  -616.637202    4      1      
iter:   2  16:16:14  -3.97  -3.16  -616.668858    2      1      
iter:   3  16:19:20  -4.57  -3.04  -616.632703    4      1      
iter:   4  16:22:26  -4.92  -3.95  -616.631166    3      1      
iter:   5  16:25:32  -5.27  -4.04  -616.632977    2      1      
iter:   6  16:28:39  -4.74  -3.95  -616.629629    4      1      
iter:   7  16:31:45  -5.04  -4.18  -616.631576    3      1      
iter:   8  16:34:51  -5.32  -4.22  -616.630396    3      1      
iter:   9  16:37:57  -5.86  -4.52  -616.630556    2      1      
iter:  10  16:41:03  -6.01  -4.57  -616.630483    3      1      
iter:  11  16:44:09  -6.13  -4.65  -616.630605    3      1      
iter:  12  16:47:16  -6.19  -4.70  -616.630451    3      1      
iter:  13  16:50:22  -6.48  -4.83  -616.630409    3      1      
iter:  14  16:53:28  -6.59  -4.85  -616.630504    2      1      
iter:  15  16:56:34  -6.81  -5.13  -616.630445    3      1      
iter:  16  16:59:40  -6.95  -5.31  -616.630432    2      1      
iter:  17  17:02:46  -7.23  -5.34  -616.630442    2      1      
iter:  18  17:05:52  -7.42  -5.56  -616.630479    2      1      

Converged after 18 iterations.

Dipole moment: (-48.239918, -51.082912, -0.949768) |e|*Ang

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

Kinetic:       +669.432015
Potential:     -828.585941
External:        +0.000000
XC:            -488.841872
Entropy (-ST):   -0.516013
Local:          +31.623326
--------------------------
Free energy:   -616.888485
Extrapolated:  -616.630479

Fermi level: -7.63228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80537    0.18878
  0   295     -7.67770    0.13592
  0   296     -7.50296    0.04785
  0   297     -6.48040    0.00000

  1   294     -7.78752    0.36678
  1   295     -7.75872    0.34657
  1   296     -7.56004    0.14527
  1   297     -6.25260    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98228
  1 Ti   -0.00010    0.00524   -3.01671
  2 Ti    0.00009   -0.00124    3.23769
  3 O    -2.33967   -0.00033   -1.01793
  4 O     2.33941   -0.00033   -1.01790
  5 O    -0.00016   -0.00497    0.67336
  6 O    -0.00034    0.00374   -1.94710
  7 Ti    0.00354    0.00235    2.35722
  8 Ti   -0.00213    0.08504   -0.26755
  9 O    -0.65935    0.00314   -0.08213
 10 O     0.65336    0.01001   -0.09349
 11 O    -0.01017    0.02172   -1.24330
 12 O     0.00025    0.00208    0.00387
 13 Ti   -0.00102   -0.00286   -0.01225
 14 Ti   -0.00097   -0.02440    0.02678
 15 O    -0.00245   -0.02452    0.00012
 16 O     0.00732   -0.01256   -0.01057
 17 O     0.01089    0.00265    0.01514
 18 O     0.01251   -0.01399   -0.01817
 19 Ti    0.00582   -0.00268    0.02427
 20 Ti   -0.01119    0.02616   -0.24077
 21 O    -0.04082    0.04286    0.06367
 22 O     0.04223    0.04414    0.04351
 23 O    -0.01137    0.00014   -0.00742
 24 O     0.00001    0.00206    1.98159
 25 Ti    0.00001   -0.00671   -3.00309
 26 Ti    0.00011   -0.00026    3.23608
 27 O    -2.33904    0.00081   -1.01739
 28 O     2.33877    0.00085   -1.01741
 29 O    -0.00081    0.00865    0.68285
 30 O    -0.00033    0.00415   -1.94584
 31 Ti    0.00233    0.01298    2.37878
 32 Ti   -0.00420   -0.02422   -0.25278
 33 O    -0.70134    0.02508   -0.05212
 34 O     0.69788    0.02188   -0.05891
 35 O    -0.01115    0.03603   -1.23825
 36 O     0.00083   -0.01602    0.00446
 37 Ti    0.00183    0.00750   -0.01190
 38 Ti    0.00024   -0.00242    0.00405
 39 O     0.00717   -0.00258    0.00278
 40 O     0.00339    0.00035    0.00253
 41 O    -0.00343   -0.01470    0.00649
 42 O    -0.00148   -0.00408   -0.01471
 43 Ti    0.01002   -0.00839    0.01441
 44 Ti   -0.03267    0.08825   -0.24254
 45 O    -0.03394   -0.07249    0.09631
 46 O     0.03694   -0.07731    0.05212
 47 O    -0.01641    0.00545   -0.00507
 48 O     0.00006   -0.00052    1.98384
 49 Ti   -0.00014   -0.00075   -3.00960
 50 Ti    0.00012    0.00218    3.23724
 51 O    -2.33854   -0.00035   -1.01716
 52 O     2.33827   -0.00031   -1.01708
 53 O    -0.00135    0.01592    0.69795
 54 O    -0.00039   -0.00041   -1.94666
 55 Ti    0.00561   -0.00931    2.37843
 56 Ti   -0.00527   -0.05421   -0.29899
 57 O    -0.70948    0.02989   -0.04070
 58 O     0.70261    0.02713   -0.05536
 59 O    -0.00857    0.04716   -1.24750
 60 O     0.00585   -0.00917   -0.00175
 61 Ti   -0.00359   -0.01337   -0.01719
 62 Ti   -0.00477    0.00587    0.01183
 63 O    -0.00166   -0.01434    0.00691
 64 O     0.00484    0.00314   -0.00449
 65 O     0.01291   -0.00798    0.00825
 66 O     0.00160    0.00081   -0.03114
 67 Ti   -0.00051    0.02109    0.03759
 68 Ti    0.01427   -0.05233    0.03503
 69 O     0.01300    0.03206   -0.04591
 70 O    -0.01758    0.03874   -0.07709
 71 O     0.00400   -0.03292   -0.02465
 72 N    -0.07057   -0.31730    0.03955
 73 N     0.19994    0.24414    0.26182
 74 O     0.00719   -0.08938   -0.02547

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.250122    3.157695   26.393388    ( 0.0000,  0.0000,  0.0000)
  73 N      3.607957    4.191939   26.245887    ( 0.0000,  0.0000,  0.0000)
  74 O      3.215300    4.610877   23.617963    ( 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  17:16:16  -3.78   +inf  -616.630287    4      1      
iter:   2  17:19:22  -4.08  -3.40  -616.650061    3      1      
iter:   3  17:22:29  -4.46  -3.23  -616.631183    3      1      
iter:   4  17:25:35  -4.73  -4.28  -616.630973    3      1      
iter:   5  17:28:41  -4.83  -4.31  -616.631602    3      1      
iter:   6  17:31:48  -4.83  -4.29  -616.630236    3      1      
iter:   7  17:34:54  -5.04  -4.50  -616.630838    3      1      
iter:   8  17:37:59  -5.21  -4.66  -616.630615    3      1      
iter:   9  17:41:05  -5.48  -4.81  -616.630685    2      1      
iter:  10  17:44:11  -5.63  -4.83  -616.630616    3      1      
iter:  11  17:47:17  -5.81  -4.89  -616.630630    2      1      
iter:  12  17:50:23  -5.82  -4.90  -616.630730    2      1      
iter:  13  17:53:29  -6.19  -4.76  -616.630788    2      1      
iter:  14  17:56:34  -6.40  -4.84  -616.630668    3      1      
iter:  15  17:59:40  -6.59  -5.19  -616.630648    3      1      
iter:  16  18:02:46  -6.85  -5.39  -616.630611    2      1      
iter:  17  18:05:52  -7.12  -5.50  -616.630615    2      1      
iter:  18  18:08:58  -7.13  -5.68  -616.630610    2      1      
iter:  19  18:12:03  -7.32  -5.75  -616.630607    2      1      
iter:  20  18:15:09  -7.68  -5.81  -616.630613    1      1      

Converged after 20 iterations.

Dipole moment: (-48.239825, -51.082732, -0.950961) |e|*Ang

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

Kinetic:       +669.162204
Potential:     -828.368692
External:        +0.000000
XC:            -488.789291
Entropy (-ST):   -0.516076
Local:          +31.623203
--------------------------
Free energy:   -616.888651
Extrapolated:  -616.630613

Fermi level: -7.63347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80643    0.18875
  0   295     -7.67890    0.13592
  0   296     -7.50416    0.04785
  0   297     -6.48151    0.00000

  1   294     -7.78870    0.36678
  1   295     -7.75993    0.34659
  1   296     -7.56125    0.14529
  1   297     -6.25371    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98169
  1 Ti   -0.00010    0.00524   -3.01721
  2 Ti    0.00009   -0.00124    3.23746
  3 O    -2.33961   -0.00032   -1.01811
  4 O     2.33935   -0.00033   -1.01807
  5 O    -0.00016   -0.00497    0.67325
  6 O    -0.00034    0.00374   -1.94706
  7 Ti    0.00354    0.00234    2.35718
  8 Ti   -0.00213    0.08506   -0.26776
  9 O    -0.65933    0.00313   -0.08210
 10 O     0.65334    0.01000   -0.09346
 11 O    -0.01017    0.02172   -1.24332
 12 O     0.00025    0.00208    0.00375
 13 Ti   -0.00103   -0.00290   -0.01235
 14 Ti   -0.00096   -0.02440    0.02661
 15 O    -0.00248   -0.02452    0.00010
 16 O     0.00735   -0.01257   -0.01059
 17 O     0.01090    0.00266    0.01511
 18 O     0.01250   -0.01401   -0.01821
 19 Ti    0.00583   -0.00272    0.02457
 20 Ti   -0.01127    0.02630   -0.24050
 21 O    -0.04076    0.04286    0.06392
 22 O     0.04219    0.04414    0.04375
 23 O    -0.01141    0.00002   -0.00729
 24 O     0.00001    0.00206    1.98098
 25 Ti    0.00001   -0.00671   -3.00359
 26 Ti    0.00011   -0.00026    3.23586
 27 O    -2.33898    0.00081   -1.01756
 28 O     2.33871    0.00085   -1.01759
 29 O    -0.00081    0.00865    0.68273
 30 O    -0.00033    0.00414   -1.94578
 31 Ti    0.00233    0.01303    2.37875
 32 Ti   -0.00420   -0.02420   -0.25295
 33 O    -0.70133    0.02509   -0.05208
 34 O     0.69786    0.02189   -0.05887
 35 O    -0.01114    0.03603   -1.23826
 36 O     0.00083   -0.01601    0.00434
 37 Ti    0.00183    0.00755   -0.01202
 38 Ti    0.00024   -0.00236    0.00384
 39 O     0.00715   -0.00256    0.00274
 40 O     0.00341    0.00037    0.00249
 41 O    -0.00343   -0.01468    0.00640
 42 O    -0.00148   -0.00407   -0.01483
 43 Ti    0.01010   -0.00853    0.01463
 44 Ti   -0.03292    0.08781   -0.24533
 45 O    -0.03389   -0.07264    0.09664
 46 O     0.03688   -0.07758    0.05201
 47 O    -0.01659    0.00543   -0.00541
 48 O     0.00006   -0.00051    1.98325
 49 Ti   -0.00014   -0.00075   -3.01009
 50 Ti    0.00012    0.00218    3.23701
 51 O    -2.33849   -0.00035   -1.01734
 52 O     2.33821   -0.00031   -1.01725
 53 O    -0.00135    0.01592    0.69783
 54 O    -0.00039   -0.00040   -1.94661
 55 Ti    0.00561   -0.00934    2.37843
 56 Ti   -0.00527   -0.05425   -0.29917
 57 O    -0.70947    0.02989   -0.04064
 58 O     0.70259    0.02712   -0.05530
 59 O    -0.00857    0.04714   -1.24752
 60 O     0.00586   -0.00919   -0.00185
 61 Ti   -0.00359   -0.01337   -0.01730
 62 Ti   -0.00477    0.00581    0.01169
 63 O    -0.00168   -0.01435    0.00688
 64 O     0.00486    0.00313   -0.00452
 65 O     0.01291   -0.00800    0.00821
 66 O     0.00160    0.00083   -0.03119
 67 Ti   -0.00057    0.02126    0.03770
 68 Ti    0.01433   -0.05247    0.03519
 69 O     0.01308    0.03229   -0.04571
 70 O    -0.01771    0.03901   -0.07729
 71 O     0.00401   -0.03280   -0.02446
 72 N     0.01183   -0.09986    0.02147
 73 N     0.11949    0.02540    0.28621
 74 O     0.00676   -0.08793   -0.02464

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.245021    3.159783   26.391537    ( 0.0000,  0.0000,  0.0000)
  73 N      3.618552    4.188867   26.242216    ( 0.0000,  0.0000,  0.0000)
  74 O      3.214307    4.610588   23.617702    ( 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  18:22:52  -3.04   +inf  -616.628400    4      1      
iter:   2  18:25:59  -3.50  -3.90  -616.632004    3      1      
iter:   3  18:29:05  -3.77  -3.80  -616.629397    3      1      
iter:   4  18:32:11  -3.97  -4.36  -616.630040    2      1      
iter:   5  18:35:17  -4.05  -4.36  -616.629772    3      1      
iter:   6  18:38:24  -4.12  -4.59  -616.629798    3      1      
iter:   7  18:41:31  -4.41  -4.59  -616.629970    3      1      
iter:   8  18:44:38  -4.68  -4.71  -616.630105    2      1      
iter:   9  18:47:44  -4.65  -4.73  -616.629923    3      1      
iter:  10  18:50:50  -4.98  -4.54  -616.629774    3      1      
iter:  11  18:53:57  -5.18  -4.50  -616.630072    3      1      
iter:  12  18:57:04  -5.42  -5.01  -616.630054    2      1      
iter:  13  19:00:11  -5.61  -4.99  -616.630135    2      1      
iter:  14  19:03:16  -5.90  -4.88  -616.629971    2      1      
iter:  15  19:06:22  -6.11  -4.86  -616.630095    2      1      
iter:  16  19:09:28  -6.33  -5.04  -616.630112    2      1      
iter:  17  19:12:33  -6.58  -4.93  -616.630176    2      1      
iter:  18  19:15:39  -6.70  -5.04  -616.630080    2      1      
iter:  19  19:18:45  -6.79  -5.30  -616.630079    2      1      
iter:  20  19:21:51  -7.00  -5.35  -616.630080    2      1      
iter:  21  19:24:56  -7.26  -5.43  -616.630067    2      1      
iter:  22  19:28:02  -7.67  -5.53  -616.630083    2      1      

Converged after 22 iterations.

Dipole moment: (-48.239543, -51.082779, -0.950656) |e|*Ang

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

Kinetic:       +669.073067
Potential:     -828.293993
External:        +0.000000
XC:            -488.773516
Entropy (-ST):   -0.516040
Local:          +31.622378
--------------------------
Free energy:   -616.888103
Extrapolated:  -616.630083

Fermi level: -7.63310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80607    0.18875
  0   295     -7.67845    0.13588
  0   296     -7.50375    0.04784
  0   297     -6.48113    0.00000

  1   294     -7.78829    0.36675
  1   295     -7.75952    0.34656
  1   296     -7.56083    0.14525
  1   297     -6.25333    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98162
  1 Ti   -0.00010    0.00524   -3.01720
  2 Ti    0.00009   -0.00123    3.23757
  3 O    -2.33963   -0.00033   -1.01817
  4 O     2.33938   -0.00033   -1.01814
  5 O    -0.00016   -0.00496    0.67326
  6 O    -0.00034    0.00374   -1.94702
  7 Ti    0.00354    0.00234    2.35713
  8 Ti   -0.00213    0.08507   -0.26779
  9 O    -0.65937    0.00313   -0.08215
 10 O     0.65338    0.01001   -0.09352
 11 O    -0.01017    0.02172   -1.24334
 12 O     0.00025    0.00209    0.00376
 13 Ti   -0.00105   -0.00290   -0.01230
 14 Ti   -0.00095   -0.02442    0.02670
 15 O    -0.00248   -0.02450    0.00011
 16 O     0.00736   -0.01256   -0.01056
 17 O     0.01090    0.00270    0.01494
 18 O     0.01250   -0.01406   -0.01840
 19 Ti    0.00588   -0.00270    0.02457
 20 Ti   -0.01147    0.02679   -0.24039
 21 O    -0.04070    0.04287    0.06432
 22 O     0.04218    0.04415    0.04412
 23 O    -0.01144   -0.00004   -0.00700
 24 O     0.00001    0.00206    1.98091
 25 Ti    0.00001   -0.00671   -3.00357
 26 Ti    0.00010   -0.00026    3.23597
 27 O    -2.33900    0.00081   -1.01762
 28 O     2.33874    0.00085   -1.01765
 29 O    -0.00081    0.00865    0.68276
 30 O    -0.00033    0.00415   -1.94576
 31 Ti    0.00233    0.01304    2.37870
 32 Ti   -0.00420   -0.02420   -0.25299
 33 O    -0.70135    0.02510   -0.05213
 34 O     0.69789    0.02190   -0.05892
 35 O    -0.01114    0.03603   -1.23827
 36 O     0.00083   -0.01602    0.00435
 37 Ti    0.00183    0.00759   -0.01191
 38 Ti    0.00024   -0.00237    0.00388
 39 O     0.00716   -0.00256    0.00279
 40 O     0.00339    0.00038    0.00254
 41 O    -0.00346   -0.01470    0.00624
 42 O    -0.00147   -0.00409   -0.01498
 43 Ti    0.01037   -0.00822    0.01497
 44 Ti   -0.03398    0.08682   -0.25162
 45 O    -0.03362   -0.07314    0.09714
 46 O     0.03650   -0.07827    0.05153
 47 O    -0.01693    0.00542   -0.00501
 48 O     0.00006   -0.00051    1.98318
 49 Ti   -0.00014   -0.00075   -3.01008
 50 Ti    0.00012    0.00218    3.23712
 51 O    -2.33851   -0.00035   -1.01740
 52 O     2.33824   -0.00031   -1.01731
 53 O    -0.00135    0.01591    0.69785
 54 O    -0.00039   -0.00041   -1.94658
 55 Ti    0.00561   -0.00936    2.37837
 56 Ti   -0.00527   -0.05426   -0.29921
 57 O    -0.70949    0.02988   -0.04070
 58 O     0.70262    0.02711   -0.05536
 59 O    -0.00857    0.04714   -1.24754
 60 O     0.00586   -0.00918   -0.00185
 61 Ti   -0.00358   -0.01341   -0.01717
 62 Ti   -0.00476    0.00583    0.01182
 63 O    -0.00166   -0.01435    0.00692
 64 O     0.00483    0.00312   -0.00448
 65 O     0.01290   -0.00803    0.00803
 66 O     0.00161    0.00091   -0.03144
 67 Ti   -0.00061    0.02096    0.03795
 68 Ti    0.01442   -0.05296    0.03521
 69 O     0.01320    0.03281   -0.04505
 70 O    -0.01804    0.03962   -0.07746
 71 O     0.00409   -0.03265   -0.02417
 72 N     0.06444   -0.03945    0.01821
 73 N     0.04754   -0.04202    0.29085
 74 O     0.00580   -0.08554   -0.01789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.241412    3.161064   26.390325    ( 0.0000,  0.0000,  0.0000)
  73 N      3.626286    4.186644   26.239066    ( 0.0000,  0.0000,  0.0000)
  74 O      3.213540    4.610474   23.617611    ( 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  19:41:16  -3.30   +inf  -616.627917    4      1      
iter:   2  19:44:23  -3.76  -3.71  -616.635012    3      1      
iter:   3  19:47:30  -4.04  -3.56  -616.628690    3      1      
iter:   4  19:50:36  -4.25  -4.38  -616.629246    3      1      
iter:   5  19:53:43  -4.33  -4.41  -616.628929    3      1      
iter:   6  19:56:49  -4.39  -4.66  -616.629060    3      1      
iter:   7  19:59:55  -4.66  -4.63  -616.629050    3      1      
iter:   8  20:03:02  -4.94  -4.71  -616.629177    3      1      
iter:   9  20:06:08  -5.06  -4.76  -616.629038    2      1      
iter:  10  20:09:14  -5.12  -4.77  -616.628953    3      1      
iter:  11  20:12:20  -5.38  -4.66  -616.628846    3      1      
iter:  12  20:15:26  -5.59  -4.65  -616.629053    2      1      
iter:  13  20:18:33  -5.78  -4.94  -616.629149    3      1      
iter:  14  20:21:40  -6.01  -4.98  -616.629115    2      1      
iter:  15  20:24:46  -6.26  -4.98  -616.628991    3      1      
iter:  16  20:27:52  -6.43  -4.81  -616.629056    2      1      
iter:  17  20:30:57  -6.70  -4.88  -616.629028    2      1      
iter:  18  20:34:03  -6.37  -4.88  -616.629064    2      1      
iter:  19  20:37:09  -6.99  -5.14  -616.629126    2      1      
iter:  20  20:40:15  -7.34  -5.29  -616.629126    2      1      
iter:  21  20:43:20  -7.31  -5.30  -616.629137    2      1      
iter:  22  20:46:26  -7.67  -5.44  -616.629068    2      1      

Converged after 22 iterations.

Dipole moment: (-48.239267, -51.082789, -0.950899) |e|*Ang

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

Kinetic:       +668.938410
Potential:     -828.185798
External:        +0.000000
XC:            -488.745853
Entropy (-ST):   -0.516149
Local:          +31.622249
--------------------------
Free energy:   -616.887142
Extrapolated:  -616.629068

Fermi level: -7.63354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80633    0.18870
  0   295     -7.67894    0.13591
  0   296     -7.50423    0.04785
  0   297     -6.48141    0.00000

  1   294     -7.78874    0.36676
  1   295     -7.76001    0.34660
  1   296     -7.56131    0.14529
  1   297     -6.25361    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98104
  1 Ti   -0.00010    0.00524   -3.01745
  2 Ti    0.00009   -0.00124    3.23735
  3 O    -2.33958   -0.00032   -1.01836
  4 O     2.33933   -0.00033   -1.01832
  5 O    -0.00016   -0.00497    0.67316
  6 O    -0.00034    0.00373   -1.94694
  7 Ti    0.00354    0.00234    2.35695
  8 Ti   -0.00213    0.08506   -0.26799
  9 O    -0.65935    0.00314   -0.08216
 10 O     0.65335    0.01001   -0.09353
 11 O    -0.01017    0.02172   -1.24327
 12 O     0.00025    0.00207    0.00377
 13 Ti   -0.00106   -0.00292   -0.01251
 14 Ti   -0.00094   -0.02434    0.02649
 15 O    -0.00249   -0.02450   -0.00003
 16 O     0.00737   -0.01256   -0.01070
 17 O     0.01091    0.00271    0.01485
 18 O     0.01248   -0.01402   -0.01846
 19 Ti    0.00592   -0.00274    0.02465
 20 Ti   -0.01160    0.02695   -0.24036
 21 O    -0.04069    0.04290    0.06444
 22 O     0.04222    0.04419    0.04423
 23 O    -0.01151   -0.00014   -0.00714
 24 O     0.00001    0.00206    1.98031
 25 Ti    0.00001   -0.00671   -3.00383
 26 Ti    0.00010   -0.00026    3.23574
 27 O    -2.33895    0.00081   -1.01781
 28 O     2.33869    0.00085   -1.01784
 29 O    -0.00081    0.00865    0.68263
 30 O    -0.00033    0.00414   -1.94568
 31 Ti    0.00233    0.01300    2.37853
 32 Ti   -0.00420   -0.02420   -0.25317
 33 O    -0.70134    0.02509   -0.05214
 34 O     0.69787    0.02188   -0.05893
 35 O    -0.01114    0.03603   -1.23823
 36 O     0.00083   -0.01602    0.00439
 37 Ti    0.00183    0.00768   -0.01203
 38 Ti    0.00024   -0.00235    0.00383
 39 O     0.00711   -0.00257    0.00270
 40 O     0.00344    0.00038    0.00244
 41 O    -0.00347   -0.01471    0.00605
 42 O    -0.00149   -0.00410   -0.01502
 43 Ti    0.01051   -0.00794    0.01505
 44 Ti   -0.03447    0.08650   -0.25458
 45 O    -0.03357   -0.07323    0.09738
 46 O     0.03640   -0.07857    0.05092
 47 O    -0.01721    0.00549   -0.00556
 48 O     0.00006   -0.00050    1.98260
 49 Ti   -0.00014   -0.00074   -3.01034
 50 Ti    0.00012    0.00218    3.23690
 51 O    -2.33846   -0.00035   -1.01759
 52 O     2.33818   -0.00031   -1.01750
 53 O    -0.00135    0.01592    0.69775
 54 O    -0.00039   -0.00040   -1.94650
 55 Ti    0.00561   -0.00933    2.37820
 56 Ti   -0.00527   -0.05424   -0.29940
 57 O    -0.70948    0.02989   -0.04071
 58 O     0.70260    0.02712   -0.05537
 59 O    -0.00857    0.04714   -1.24748
 60 O     0.00586   -0.00915   -0.00183
 61 Ti   -0.00357   -0.01347   -0.01725
 62 Ti   -0.00475    0.00573    0.01167
 63 O    -0.00172   -0.01436    0.00684
 64 O     0.00489    0.00310   -0.00457
 65 O     0.01289   -0.00806    0.00794
 66 O     0.00162    0.00088   -0.03148
 67 Ti   -0.00070    0.02071    0.03797
 68 Ti    0.01451   -0.05318    0.03522
 69 O     0.01317    0.03302   -0.04478
 70 O    -0.01815    0.03990   -0.07789
 71 O     0.00410   -0.03253   -0.02439
 72 N     0.11525    0.06542    0.00515
 73 N    -0.02997   -0.14539    0.32544
 74 O     0.00546   -0.08231   -0.01735

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.242259    3.161381   26.390425    ( 0.0000,  0.0000,  0.0000)
  73 N      3.624937    4.186134   26.239211    ( 0.0000,  0.0000,  0.0000)
  74 O      3.213554    4.610621   23.617751    ( 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  20:54:07  -4.48   +inf  -616.638414    4      1      
iter:   2  20:57:14  -4.34  -3.37  -616.627817    3      1      
iter:   3  21:00:20  -4.85  -3.15  -616.630743    3      1      
iter:   4  21:03:26  -5.52  -4.09  -616.629214    2      1      
iter:   5  21:06:32  -5.32  -4.29  -616.628251    3      1      
iter:   6  21:09:39  -5.49  -4.26  -616.629507    3      1      
iter:   7  21:12:46  -5.75  -4.61  -616.629213    3      1      
iter:   8  21:15:52  -6.08  -4.71  -616.629138    3      1      
iter:   9  21:18:58  -6.20  -4.85  -616.629248    3      1      
iter:  10  21:22:04  -6.64  -4.94  -616.629182    2      1      
iter:  11  21:25:11  -6.85  -5.03  -616.629184    2      1      
iter:  12  21:28:18  -6.98  -5.12  -616.629127    3      1      
iter:  13  21:31:25  -6.90  -5.14  -616.629197    3      1      
iter:  14  21:34:31  -7.11  -5.34  -616.629193    2      1      
iter:  15  21:37:37  -7.40  -5.42  -616.629181    2      1      

Converged after 15 iterations.

Dipole moment: (-48.239268, -51.082740, -0.950828) |e|*Ang

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

Kinetic:       +669.166845
Potential:     -828.367203
External:        +0.000000
XC:            -488.793301
Entropy (-ST):   -0.516061
Local:          +31.622508
--------------------------
Free energy:   -616.887212
Extrapolated:  -616.629181

Fermi level: -7.63332

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80628    0.18875
  0   295     -7.67871    0.13590
  0   296     -7.50399    0.04784
  0   297     -6.48133    0.00000

  1   294     -7.78854    0.36677
  1   295     -7.75975    0.34656
  1   296     -7.56107    0.14526
  1   297     -6.25353    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98127
  1 Ti   -0.00010    0.00524   -3.01754
  2 Ti    0.00009   -0.00124    3.23716
  3 O    -2.33954   -0.00033   -1.01840
  4 O     2.33929   -0.00033   -1.01836
  5 O    -0.00016   -0.00496    0.67324
  6 O    -0.00034    0.00374   -1.94701
  7 Ti    0.00354    0.00235    2.35691
  8 Ti   -0.00213    0.08504   -0.26797
  9 O    -0.65935    0.00314   -0.08216
 10 O     0.65336    0.01001   -0.09353
 11 O    -0.01017    0.02171   -1.24339
 12 O     0.00025    0.00203    0.00376
 13 Ti   -0.00106   -0.00287   -0.01238
 14 Ti   -0.00094   -0.02444    0.02675
 15 O    -0.00248   -0.02449    0.00014
 16 O     0.00736   -0.01255   -0.01053
 17 O     0.01091    0.00260    0.01469
 18 O     0.01249   -0.01412   -0.01831
 19 Ti    0.00590   -0.00269    0.02519
 20 Ti   -0.01160    0.02644   -0.23960
 21 O    -0.04065    0.04294    0.06505
 22 O     0.04218    0.04424    0.04483
 23 O    -0.01154   -0.00015   -0.00622
 24 O     0.00002    0.00206    1.98057
 25 Ti    0.00001   -0.00671   -3.00392
 26 Ti    0.00010   -0.00026    3.23555
 27 O    -2.33891    0.00081   -1.01785
 28 O     2.33864    0.00085   -1.01788
 29 O    -0.00081    0.00865    0.68272
 30 O    -0.00033    0.00415   -1.94574
 31 Ti    0.00233    0.01300    2.37846
 32 Ti   -0.00420   -0.02421   -0.25319
 33 O    -0.70134    0.02509   -0.05216
 34 O     0.69787    0.02189   -0.05895
 35 O    -0.01115    0.03602   -1.23838
 36 O     0.00083   -0.01602    0.00430
 37 Ti    0.00183    0.00748   -0.01205
 38 Ti    0.00024   -0.00241    0.00401
 39 O     0.00712   -0.00262    0.00279
 40 O     0.00343    0.00032    0.00254
 41 O    -0.00347   -0.01471    0.00619
 42 O    -0.00148   -0.00410   -0.01501
 43 Ti    0.01049   -0.00829    0.01564
 44 Ti   -0.03424    0.08683   -0.24974
 45 O    -0.03354   -0.07322    0.09836
 46 O     0.03644   -0.07852    0.05190
 47 O    -0.01725    0.00532   -0.00447
 48 O     0.00006   -0.00051    1.98284
 49 Ti   -0.00014   -0.00075   -3.01042
 50 Ti    0.00012    0.00218    3.23671
 51 O    -2.33842   -0.00035   -1.01763
 52 O     2.33814   -0.00031   -1.01754
 53 O    -0.00135    0.01592    0.69782
 54 O    -0.00039   -0.00041   -1.94656
 55 Ti    0.00561   -0.00933    2.37811
 56 Ti   -0.00527   -0.05422   -0.29940
 57 O    -0.70948    0.02989   -0.04073
 58 O     0.70260    0.02712   -0.05539
 59 O    -0.00857    0.04715   -1.24762
 60 O     0.00586   -0.00911   -0.00186
 61 Ti   -0.00357   -0.01333   -0.01730
 62 Ti   -0.00476    0.00589    0.01188
 63 O    -0.00171   -0.01431    0.00693
 64 O     0.00488    0.00315   -0.00448
 65 O     0.01289   -0.00794    0.00781
 66 O     0.00163    0.00098   -0.03137
 67 Ti   -0.00072    0.02100    0.03856
 68 Ti    0.01450   -0.05264    0.03600
 69 O     0.01333    0.03297   -0.04412
 70 O    -0.01825    0.03990   -0.07726
 71 O     0.00408   -0.03242   -0.02340
 72 N     0.03089   -0.13685    0.03114
 73 N     0.06680    0.06439    0.29264
 74 O     0.00439   -0.08218   -0.02164

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.240981    3.163215   26.389584    ( 0.0000,  0.0000,  0.0000)
  73 N      3.628567    4.182961   26.236104    ( 0.0000,  0.0000,  0.0000)
  74 O      3.212799    4.611188   23.618082    ( 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  21:48:46  -3.67   +inf  -616.637304    4      1      
iter:   2  21:51:53  -3.94  -3.30  -616.627530    3      1      
iter:   3  21:54:59  -4.34  -3.10  -616.629935    3      1      
iter:   4  21:58:06  -4.68  -3.91  -616.627432    2      1      
iter:   5  22:01:13  -4.64  -4.06  -616.626243    3      1      
iter:   6  22:04:20  -4.69  -4.11  -616.628266    3      1      
iter:   7  22:07:28  -4.90  -4.29  -616.627784    3      1      
iter:   8  22:10:35  -5.15  -4.39  -616.627268    3      1      
iter:   9  22:13:41  -5.21  -4.58  -616.627467    3      1      
iter:  10  22:16:48  -5.52  -4.69  -616.627413    2      1      
iter:  11  22:19:55  -5.71  -4.76  -616.627369    2      1      
iter:  12  22:23:02  -5.91  -4.82  -616.627386    3      1      
iter:  13  22:26:08  -6.04  -5.00  -616.627397    3      1      
iter:  14  22:29:14  -6.26  -5.10  -616.627481    3      1      
iter:  15  22:32:25  -6.54  -5.08  -616.627395    2      1      
iter:  16  22:35:34  -6.76  -5.35  -616.627409    2      1      
iter:  17  22:38:39  -6.89  -5.45  -616.627415    2      1      
iter:  18  22:41:45  -7.11  -5.54  -616.627420    2      1      
iter:  19  22:44:52  -7.29  -5.54  -616.627408    2      1      
iter:  20  22:47:57  -7.44  -5.59  -616.627426    2      1      

Converged after 20 iterations.

Dipole moment: (-48.239012, -51.082984, -0.949277) |e|*Ang

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

Kinetic:       +669.573561
Potential:     -828.691024
External:        +0.000000
XC:            -488.874241
Entropy (-ST):   -0.516058
Local:          +31.622306
--------------------------
Free energy:   -616.885455
Extrapolated:  -616.627426

Fermi level: -7.63191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80495    0.18877
  0   295     -7.67736    0.13593
  0   296     -7.50263    0.04786
  0   297     -6.48001    0.00000

  1   294     -7.78718    0.36680
  1   295     -7.75835    0.34657
  1   296     -7.55971    0.14531
  1   297     -6.25221    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98132
  1 Ti   -0.00010    0.00524   -3.01738
  2 Ti    0.00009   -0.00124    3.23717
  3 O    -2.33958   -0.00033   -1.01820
  4 O     2.33932   -0.00033   -1.01816
  5 O    -0.00016   -0.00497    0.67334
  6 O    -0.00034    0.00374   -1.94701
  7 Ti    0.00355    0.00235    2.35718
  8 Ti   -0.00213    0.08505   -0.26770
  9 O    -0.65934    0.00314   -0.08210
 10 O     0.65334    0.01001   -0.09346
 11 O    -0.01017    0.02172   -1.24335
 12 O     0.00025    0.00205    0.00382
 13 Ti   -0.00107   -0.00288   -0.01255
 14 Ti   -0.00093   -0.02440    0.02661
 15 O    -0.00246   -0.02453    0.00011
 16 O     0.00734   -0.01259   -0.01055
 17 O     0.01091    0.00268    0.01507
 18 O     0.01249   -0.01405   -0.01826
 19 Ti    0.00592   -0.00273    0.02562
 20 Ti   -0.01171    0.02589   -0.23984
 21 O    -0.04094    0.04292    0.06503
 22 O     0.04249    0.04423    0.04479
 23 O    -0.01158    0.00004   -0.00484
 24 O     0.00002    0.00206    1.98061
 25 Ti    0.00001   -0.00671   -3.00376
 26 Ti    0.00010   -0.00026    3.23556
 27 O    -2.33895    0.00081   -1.01765
 28 O     2.33868    0.00085   -1.01768
 29 O    -0.00081    0.00865    0.68284
 30 O    -0.00033    0.00415   -1.94575
 31 Ti    0.00233    0.01299    2.37873
 32 Ti   -0.00420   -0.02421   -0.25291
 33 O    -0.70133    0.02509   -0.05208
 34 O     0.69786    0.02189   -0.05887
 35 O    -0.01114    0.03603   -1.23830
 36 O     0.00083   -0.01601    0.00440
 37 Ti    0.00182    0.00750   -0.01219
 38 Ti    0.00024   -0.00239    0.00391
 39 O     0.00717   -0.00260    0.00278
 40 O     0.00337    0.00035    0.00252
 41 O    -0.00350   -0.01465    0.00666
 42 O    -0.00147   -0.00406   -0.01485
 43 Ti    0.01062   -0.00837    0.01596
 44 Ti   -0.03527    0.08836   -0.23926
 45 O    -0.03461   -0.07183    0.09948
 46 O     0.03745   -0.07729    0.05228
 47 O    -0.01758    0.00518   -0.00332
 48 O     0.00006   -0.00052    1.98288
 49 Ti   -0.00014   -0.00075   -3.01027
 50 Ti    0.00012    0.00218    3.23672
 51 O    -2.33845   -0.00035   -1.01743
 52 O     2.33818   -0.00031   -1.01734
 53 O    -0.00135    0.01592    0.69793
 54 O    -0.00039   -0.00041   -1.94657
 55 Ti    0.00561   -0.00932    2.37839
 56 Ti   -0.00527   -0.05423   -0.29912
 57 O    -0.70947    0.02989   -0.04066
 58 O     0.70260    0.02712   -0.05531
 59 O    -0.00857    0.04715   -1.24755
 60 O     0.00586   -0.00916   -0.00179
 61 Ti   -0.00356   -0.01335   -0.01746
 62 Ti   -0.00475    0.00584    0.01165
 63 O    -0.00165   -0.01431    0.00693
 64 O     0.00481    0.00315   -0.00449
 65 O     0.01288   -0.00801    0.00822
 66 O     0.00165    0.00084   -0.03122
 67 Ti   -0.00081    0.02115    0.03885
 68 Ti    0.01462   -0.05211    0.03585
 69 O     0.01238    0.03159   -0.04379
 70 O    -0.01748    0.03856   -0.07761
 71 O     0.00411   -0.03263   -0.02241
 72 N    -0.09601   -0.48984    0.08094
 73 N     0.19536    0.39516    0.26358
 74 O     0.00300   -0.07941   -0.03164

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.237713    3.164674   26.388517    ( 0.0000,  0.0000,  0.0000)
  73 N      3.635578    4.179905   26.231748    ( 0.0000,  0.0000,  0.0000)
  74 O      3.211827    4.611831   23.618181    ( 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  23:00:41  -3.32   +inf  -616.624401    3      1      
iter:   2  23:03:47  -3.79  -4.08  -616.627804    2      1      
iter:   3  23:06:54  -4.06  -3.91  -616.625685    3      1      
iter:   4  23:10:00  -4.24  -4.59  -616.625860    2      1      
iter:   5  23:13:07  -4.33  -4.68  -616.625736    3      1      
iter:   6  23:16:13  -4.44  -4.75  -616.625966    3      1      
iter:   7  23:19:19  -4.79  -5.02  -616.625990    2      1      
iter:   8  23:22:25  -4.93  -5.10  -616.626047    2      1      
iter:   9  23:25:31  -5.16  -5.07  -616.626004    2      1      
iter:  10  23:28:38  -5.36  -5.04  -616.626054    3      1      
iter:  11  23:31:44  -5.66  -5.20  -616.625986    2      1      
iter:  12  23:34:50  -5.59  -5.40  -616.626034    2      1      
iter:  13  23:37:56  -6.00  -5.15  -616.625988    2      1      
iter:  14  23:41:03  -6.27  -5.39  -616.625991    2      1      
iter:  15  23:44:09  -6.67  -5.52  -616.626002    2      1      
iter:  16  23:47:15  -6.81  -5.51  -616.626038    2      1      
iter:  17  23:50:21  -7.07  -5.48  -616.625998    2      1      
iter:  18  23:53:27  -7.26  -5.51  -616.626005    2      1      
iter:  19  23:56:33  -7.51  -5.54  -616.626010    2      1      

Converged after 19 iterations.

Dipole moment: (-48.238769, -51.082837, -0.950068) |e|*Ang

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

Kinetic:       +669.588121
Potential:     -828.703054
External:        +0.000000
XC:            -488.875986
Entropy (-ST):   -0.516112
Local:          +31.622965
--------------------------
Free energy:   -616.884066
Extrapolated:  -616.626010

Fermi level: -7.63253

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80553    0.18876
  0   295     -7.67806    0.13597
  0   296     -7.50330    0.04788
  0   297     -6.48062    0.00000

  1   294     -7.78785    0.36683
  1   295     -7.75901    0.34660
  1   296     -7.56038    0.14536
  1   297     -6.25282    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98170
  1 Ti   -0.00010    0.00524   -3.01726
  2 Ti    0.00009   -0.00124    3.23763
  3 O    -2.33965   -0.00033   -1.01804
  4 O     2.33940   -0.00033   -1.01800
  5 O    -0.00016   -0.00497    0.67332
  6 O    -0.00034    0.00374   -1.94704
  7 Ti    0.00355    0.00233    2.35735
  8 Ti   -0.00213    0.08505   -0.26757
  9 O    -0.65932    0.00313   -0.08206
 10 O     0.65333    0.01001   -0.09343
 11 O    -0.01017    0.02172   -1.24333
 12 O     0.00025    0.00208    0.00382
 13 Ti   -0.00108   -0.00287   -0.01255
 14 Ti   -0.00093   -0.02439    0.02656
 15 O    -0.00244   -0.02455    0.00006
 16 O     0.00733   -0.01261   -0.01058
 17 O     0.01093    0.00269    0.01550
 18 O     0.01248   -0.01400   -0.01810
 19 Ti    0.00592   -0.00277    0.02476
 20 Ti   -0.01187    0.02539   -0.24118
 21 O    -0.04101    0.04286    0.06433
 22 O     0.04257    0.04423    0.04412
 23 O    -0.01162    0.00017   -0.00657
 24 O     0.00001    0.00206    1.98099
 25 Ti    0.00001   -0.00671   -3.00364
 26 Ti    0.00010   -0.00026    3.23602
 27 O    -2.33902    0.00081   -1.01749
 28 O     2.33875    0.00085   -1.01752
 29 O    -0.00081    0.00865    0.68281
 30 O    -0.00033    0.00415   -1.94577
 31 Ti    0.00233    0.01301    2.37892
 32 Ti   -0.00420   -0.02420   -0.25277
 33 O    -0.70131    0.02509   -0.05204
 34 O     0.69785    0.02189   -0.05883
 35 O    -0.01114    0.03603   -1.23827
 36 O     0.00084   -0.01600    0.00446
 37 Ti    0.00184    0.00745   -0.01231
 38 Ti    0.00021   -0.00237    0.00379
 39 O     0.00719   -0.00260    0.00270
 40 O     0.00335    0.00037    0.00245
 41 O    -0.00350   -0.01463    0.00686
 42 O    -0.00149   -0.00407   -0.01470
 43 Ti    0.01087   -0.00854    0.01523
 44 Ti   -0.03643    0.08974   -0.23654
 45 O    -0.03509   -0.07116    0.09980
 46 O     0.03786   -0.07677    0.05169
 47 O    -0.01789    0.00522   -0.00484
 48 O     0.00006   -0.00051    1.98326
 49 Ti   -0.00014   -0.00074   -3.01014
 50 Ti    0.00012    0.00218    3.23718
 51 O    -2.33853   -0.00035   -1.01727
 52 O     2.33825   -0.00031   -1.01718
 53 O    -0.00135    0.01592    0.69790
 54 O    -0.00039   -0.00041   -1.94660
 55 Ti    0.00561   -0.00932    2.37859
 56 Ti   -0.00527   -0.05424   -0.29899
 57 O    -0.70945    0.02989   -0.04061
 58 O     0.70258    0.02712   -0.05526
 59 O    -0.00857    0.04715   -1.24753
 60 O     0.00586   -0.00919   -0.00177
 61 Ti   -0.00352   -0.01332   -0.01761
 62 Ti   -0.00477    0.00582    0.01150
 63 O    -0.00165   -0.01430    0.00685
 64 O     0.00479    0.00316   -0.00455
 65 O     0.01291   -0.00802    0.00861
 66 O     0.00163    0.00079   -0.03096
 67 Ti   -0.00108    0.02136    0.03824
 68 Ti    0.01494   -0.05162    0.03481
 69 O     0.01203    0.03104   -0.04414
 70 O    -0.01718    0.03798   -0.07874
 71 O     0.00412   -0.03279   -0.02410
 72 N    -0.10275   -0.49486    0.07933
 73 N     0.21124    0.34786    0.26686
 74 O     0.00032   -0.07357   -0.03959

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.224136    3.169453   26.384496    ( 0.0000,  0.0000,  0.0000)
  73 N      3.664082    4.166646   26.213047    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207761    4.615202   23.618490    ( 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  00:15:52  -2.08   +inf  -616.612003    4      1      
iter:   2  00:19:00  -2.55  -3.20  -616.642473    3      1      
iter:   3  00:22:06  -2.83  -3.09  -616.618031    3      1      
iter:   4  00:25:13  -3.02  -3.84  -616.619449    3      1      
iter:   5  00:28:20  -3.10  -3.88  -616.620670    4      1      
iter:   6  00:31:27  -3.18  -3.97  -616.618200    4      1      
iter:   7  00:34:34  -3.48  -3.91  -616.621075    3      1      
iter:   8  00:37:40  -3.78  -4.11  -616.621009    3      1      
iter:   9  00:40:46  -3.87  -4.24  -616.620600    3      1      
iter:  10  00:43:52  -4.09  -4.14  -616.620350    3      1      
iter:  11  00:46:57  -4.26  -4.09  -616.621089    2      1      
iter:  12  00:50:03  -4.53  -4.38  -616.621147    2      1      
iter:  13  00:53:09  -4.67  -4.32  -616.621078    3      1      
iter:  14  00:56:14  -4.89  -4.35  -616.620987    2      1      
iter:  15  00:59:21  -5.11  -4.32  -616.621154    2      1      
iter:  16  01:02:27  -5.19  -4.47  -616.621292    2      1      
iter:  17  01:05:34  -5.54  -4.69  -616.621456    2      1      
iter:  18  01:08:40  -5.78  -4.57  -616.620824    2      1      
iter:  19  01:11:47  -6.21  -4.47  -616.621226    2      1      
iter:  20  01:14:55  -6.34  -4.78  -616.621148    2      1      
iter:  21  01:18:02  -5.82  -4.80  -616.621178    2      1      
iter:  22  01:21:09  -6.52  -4.92  -616.621173    2      1      
iter:  23  01:24:15  -6.97  -5.03  -616.621189    2      1      
iter:  24  01:27:21  -6.70  -5.08  -616.621245    2      1      
iter:  25  01:30:28  -7.32  -5.34  -616.621203    2      1      
iter:  26  01:33:34  -7.57  -5.43  -616.621218    2      1      

Converged after 26 iterations.

Dipole moment: (-48.237452, -51.082937, -0.949687) |e|*Ang

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

Kinetic:       +669.252832
Potential:     -828.426086
External:        +0.000000
XC:            -488.811944
Entropy (-ST):   -0.516187
Local:          +31.622073
--------------------------
Free energy:   -616.879311
Extrapolated:  -616.621218

Fermi level: -7.63232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80535    0.18877
  0   295     -7.67806    0.13609
  0   296     -7.50322    0.04793
  0   297     -6.48042    0.00000

  1   294     -7.78784    0.36696
  1   295     -7.75883    0.34663
  1   296     -7.56030    0.14549
  1   297     -6.25262    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98124
  1 Ti   -0.00010    0.00524   -3.01763
  2 Ti    0.00009   -0.00124    3.23696
  3 O    -2.33964   -0.00032   -1.01847
  4 O     2.33938   -0.00033   -1.01843
  5 O    -0.00016   -0.00497    0.67337
  6 O    -0.00034    0.00374   -1.94694
  7 Ti    0.00355    0.00234    2.35721
  8 Ti   -0.00214    0.08504   -0.26795
  9 O    -0.65935    0.00315   -0.08215
 10 O     0.65335    0.01002   -0.09352
 11 O    -0.01017    0.02171   -1.24342
 12 O     0.00026    0.00202    0.00397
 13 Ti   -0.00116   -0.00276   -0.01295
 14 Ti   -0.00087   -0.02432    0.02669
 15 O    -0.00239   -0.02464    0.00010
 16 O     0.00730   -0.01271   -0.01051
 17 O     0.01095    0.00283    0.01580
 18 O     0.01244   -0.01394   -0.01805
 19 Ti    0.00610   -0.00229    0.02551
 20 Ti   -0.01283    0.02409   -0.24180
 21 O    -0.04136    0.04290    0.06532
 22 O     0.04315    0.04430    0.04500
 23 O    -0.01179   -0.00005   -0.00623
 24 O     0.00001    0.00206    1.98053
 25 Ti    0.00001   -0.00671   -3.00401
 26 Ti    0.00010   -0.00026    3.23535
 27 O    -2.33901    0.00081   -1.01792
 28 O     2.33874    0.00085   -1.01795
 29 O    -0.00081    0.00865    0.68286
 30 O    -0.00033    0.00414   -1.94566
 31 Ti    0.00233    0.01300    2.37877
 32 Ti   -0.00420   -0.02421   -0.25321
 33 O    -0.70134    0.02508   -0.05214
 34 O     0.69787    0.02188   -0.05893
 35 O    -0.01114    0.03603   -1.23836
 36 O     0.00084   -0.01598    0.00466
 37 Ti    0.00180    0.00729   -0.01259
 38 Ti    0.00022   -0.00250    0.00375
 39 O     0.00726   -0.00260    0.00283
 40 O     0.00325    0.00041    0.00258
 41 O    -0.00361   -0.01445    0.00759
 42 O    -0.00148   -0.00391   -0.01438
 43 Ti    0.01194   -0.00857    0.01561
 44 Ti   -0.04008    0.09544   -0.22210
 45 O    -0.03714   -0.06873    0.10515
 46 O     0.03977   -0.07541    0.05306
 47 O    -0.01926    0.00525   -0.00521
 48 O     0.00006   -0.00051    1.98279
 49 Ti   -0.00014   -0.00074   -3.01052
 50 Ti    0.00012    0.00218    3.23650
 51 O    -2.33851   -0.00035   -1.01770
 52 O     2.33824   -0.00031   -1.01761
 53 O    -0.00135    0.01592    0.69795
 54 O    -0.00039   -0.00040   -1.94649
 55 Ti    0.00561   -0.00932    2.37844
 56 Ti   -0.00528   -0.05422   -0.29939
 57 O    -0.70949    0.02989   -0.04072
 58 O     0.70262    0.02712   -0.05537
 59 O    -0.00857    0.04715   -1.24761
 60 O     0.00586   -0.00911   -0.00161
 61 Ti   -0.00351   -0.01333   -0.01800
 62 Ti   -0.00471    0.00589    0.01107
 63 O    -0.00160   -0.01420    0.00703
 64 O     0.00472    0.00321   -0.00442
 65 O     0.01281   -0.00824    0.00895
 66 O     0.00178    0.00056   -0.03063
 67 Ti   -0.00151    0.02097    0.03918
 68 Ti    0.01550   -0.05048    0.03553
 69 O     0.01086    0.02920   -0.04308
 70 O    -0.01703    0.03652   -0.08118
 71 O     0.00442   -0.03285   -0.02342
 72 N    -0.05669   -0.25511    0.02868
 73 N     0.07907    0.10186    0.29628
 74 O    -0.00825   -0.06283   -0.06592

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.216048    3.171662   26.382349    ( 0.0000,  0.0000,  0.0000)
  73 N      3.678969    4.159131   26.201542    ( 0.0000,  0.0000,  0.0000)
  74 O      3.205309    4.617867   23.618408    ( 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  01:51:56  -2.59   +inf  -616.617142    4      1      
iter:   2  01:55:03  -3.04  -3.26  -616.642135    3      1      
iter:   3  01:58:10  -3.33  -3.13  -616.618092    3      1      
iter:   4  02:01:16  -3.54  -4.00  -616.618396    3      1      
iter:   5  02:04:23  -3.61  -4.02  -616.619174    3      1      
iter:   6  02:07:30  -3.69  -4.07  -616.616871    4      1      
iter:   7  02:10:36  -3.92  -4.10  -616.618566    3      1      
iter:   8  02:13:42  -4.25  -4.28  -616.618337    2      1      
iter:   9  02:16:49  -4.39  -4.44  -616.618207    3      1      
iter:  10  02:19:55  -4.46  -4.42  -616.617944    3      1      
iter:  11  02:23:01  -4.61  -4.30  -616.618380    3      1      
iter:  12  02:26:08  -4.85  -4.48  -616.618282    2      1      
iter:  13  02:29:14  -4.97  -4.36  -616.618263    3      1      
iter:  14  02:32:19  -5.12  -4.40  -616.618190    2      1      
iter:  15  02:35:26  -5.21  -4.31  -616.618165    3      1      
iter:  16  02:38:33  -5.47  -4.44  -616.617959    2      1      
iter:  17  02:41:39  -5.54  -4.32  -616.618392    3      1      
iter:  18  02:44:47  -5.54  -4.37  -616.618519    3      1      
iter:  19  02:47:54  -5.54  -4.38  -616.618700    3      1      
iter:  20  02:51:00  -6.06  -4.40  -616.618715    2      1      
iter:  21  02:54:07  -5.92  -4.39  -616.618763    2      1      
iter:  22  02:57:14  -6.25  -4.35  -616.618402    3      1      
iter:  23  03:00:20  -6.54  -4.40  -616.618554    3      1      
iter:  24  03:03:27  -6.20  -4.44  -616.618223    3      1      
iter:  25  03:06:34  -5.89  -4.51  -616.618533    2      1      
iter:  26  03:09:41  -6.20  -4.85  -616.618463    2      1      
iter:  27  03:12:47  -6.55  -4.98  -616.618431    2      1      
iter:  28  03:15:53  -6.79  -5.15  -616.618365    2      1      
iter:  29  03:18:57  -7.16  -5.32  -616.618377    2      1      
iter:  30  03:22:01  -7.14  -5.50  -616.618378    2      1      
iter:  31  03:25:06  -7.31  -5.57  -616.618362    2      1      
iter:  32  03:28:10  -7.92  -5.49  -616.618372    2      1      

Converged after 32 iterations.

Dipole moment: (-48.236677, -51.083059, -0.949763) |e|*Ang

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

Kinetic:       +668.918142
Potential:     -828.156297
External:        +0.000000
XC:            -488.743445
Entropy (-ST):   -0.516253
Local:          +31.621354
--------------------------
Free energy:   -616.876499
Extrapolated:  -616.618372

Fermi level: -7.63232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80530    0.18875
  0   295     -7.67817    0.13615
  0   296     -7.50330    0.04796
  0   297     -6.48038    0.00000

  1   294     -7.78794    0.36703
  1   295     -7.75885    0.34664
  1   296     -7.56037    0.14556
  1   297     -6.25258    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98142
  1 Ti   -0.00010    0.00524   -3.01729
  2 Ti    0.00009   -0.00124    3.23737
  3 O    -2.33962   -0.00033   -1.01826
  4 O     2.33936   -0.00033   -1.01822
  5 O    -0.00015   -0.00496    0.67332
  6 O    -0.00034    0.00374   -1.94697
  7 Ti    0.00356    0.00232    2.35719
  8 Ti   -0.00214    0.08503   -0.26788
  9 O    -0.65934    0.00313   -0.08210
 10 O     0.65334    0.01000   -0.09346
 11 O    -0.01018    0.02171   -1.24342
 12 O     0.00026    0.00201    0.00397
 13 Ti   -0.00120   -0.00269   -0.01303
 14 Ti   -0.00084   -0.02430    0.02688
 15 O    -0.00238   -0.02476    0.00003
 16 O     0.00729   -0.01285   -0.01056
 17 O     0.01098    0.00277    0.01620
 18 O     0.01242   -0.01403   -0.01787
 19 Ti    0.00617   -0.00201    0.02470
 20 Ti   -0.01340    0.02353   -0.24366
 21 O    -0.04144    0.04285    0.06483
 22 O     0.04333    0.04432    0.04447
 23 O    -0.01192   -0.00017   -0.00648
 24 O     0.00001    0.00206    1.98071
 25 Ti    0.00001   -0.00671   -3.00367
 26 Ti    0.00010   -0.00026    3.23576
 27 O    -2.33899    0.00081   -1.01771
 28 O     2.33872    0.00085   -1.01774
 29 O    -0.00081    0.00865    0.68283
 30 O    -0.00033    0.00414   -1.94569
 31 Ti    0.00233    0.01302    2.37874
 32 Ti   -0.00420   -0.02419   -0.25314
 33 O    -0.70132    0.02510   -0.05209
 34 O     0.69786    0.02190   -0.05888
 35 O    -0.01114    0.03604   -1.23838
 36 O     0.00084   -0.01592    0.00469
 37 Ti    0.00178    0.00714   -0.01270
 38 Ti    0.00022   -0.00259    0.00367
 39 O     0.00730   -0.00254    0.00270
 40 O     0.00320    0.00049    0.00245
 41 O    -0.00365   -0.01434    0.00796
 42 O    -0.00146   -0.00380   -0.01421
 43 Ti    0.01262   -0.00886    0.01483
 44 Ti   -0.04204    0.09950   -0.22100
 45 O    -0.03801   -0.06774    0.10764
 46 O     0.04057   -0.07498    0.05311
 47 O    -0.02023    0.00520   -0.00565
 48 O     0.00006   -0.00051    1.98298
 49 Ti   -0.00014   -0.00074   -3.01018
 50 Ti    0.00012    0.00218    3.23692
 51 O    -2.33849   -0.00035   -1.01749
 52 O     2.33822   -0.00031   -1.01740
 53 O    -0.00135    0.01591    0.69791
 54 O    -0.00039   -0.00041   -1.94652
 55 Ti    0.00561   -0.00931    2.37840
 56 Ti   -0.00528   -0.05422   -0.29932
 57 O    -0.70947    0.02988   -0.04066
 58 O     0.70260    0.02711   -0.05531
 59 O    -0.00858    0.04713   -1.24761
 60 O     0.00586   -0.00916   -0.00159
 61 Ti   -0.00347   -0.01333   -0.01827
 62 Ti   -0.00471    0.00598    0.01078
 63 O    -0.00159   -0.01413    0.00693
 64 O     0.00467    0.00326   -0.00453
 65 O     0.01278   -0.00817    0.00944
 66 O     0.00185    0.00053   -0.03020
 67 Ti   -0.00189    0.02097    0.03871
 68 Ti    0.01601   -0.05008    0.03462
 69 O     0.01077    0.02871   -0.04413
 70 O    -0.01746    0.03618   -0.08436
 71 O     0.00453   -0.03287   -0.02391
 72 N     0.04616    0.01828    0.00680
 73 N     0.00062   -0.17308    0.29849
 74 O    -0.00305   -0.07075   -0.07304

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.199540    3.175289   26.378267    ( 0.0000,  0.0000,  0.0000)
  73 N      3.708032    4.144597   26.178217    ( 0.0000,  0.0000,  0.0000)
  74 O      3.200398    4.623637   23.618067    ( 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  03:35:53  -1.99   +inf  -616.643069    5      1      
iter:   2  03:38:59  -2.43  -2.82  -616.702491    3      1      
iter:   3  03:42:06  -2.74  -2.79  -616.616916    4      1      
iter:   4  03:45:12  -2.95  -3.39  -616.609885    4      1      
iter:   5  03:48:18  -3.13  -3.60  -616.615105    3      1      
iter:   6  03:51:24  -3.19  -3.50  -616.606624    4      1      
iter:   7  03:54:31  -3.17  -3.77  -616.611545    4      1      
iter:   8  03:57:36  -3.34  -3.62  -616.606317    4      1      
iter:   9  04:00:42  -3.69  -3.93  -616.607251    3      1      
iter:  10  04:03:47  -3.88  -4.04  -616.607481    3      1      
iter:  11  04:06:53  -3.95  -4.05  -616.607483    3      1      
iter:  12  04:09:59  -4.20  -4.01  -616.607566    3      1      
iter:  13  04:13:04  -4.37  -4.07  -616.607583    2      1      
iter:  14  04:16:10  -4.63  -4.07  -616.608128    3      1      
iter:  15  04:19:16  -4.82  -4.06  -616.608466    2      1      
iter:  16  04:22:22  -4.80  -4.02  -616.607935    3      1      
iter:  17  04:25:27  -5.29  -4.15  -616.608018    2      1      
iter:  18  04:28:33  -5.17  -4.25  -616.607864    3      1      
iter:  19  04:31:38  -5.24  -4.41  -616.607511    3      1      
iter:  20  04:34:43  -5.74  -4.55  -616.607686    3      1      
iter:  21  04:37:49  -5.82  -4.56  -616.607432    2      1      
iter:  22  04:40:56  -5.91  -4.72  -616.607585    2      1      
iter:  23  04:44:02  -6.17  -4.86  -616.607628    3      1      
iter:  24  04:47:08  -6.39  -5.00  -616.607623    2      1      
iter:  25  04:50:14  -6.52  -5.03  -616.607583    2      1      
iter:  26  04:53:19  -6.66  -5.15  -616.607631    2      1      
iter:  27  04:56:25  -7.04  -5.01  -616.607684    2      1      
iter:  28  04:59:31  -7.17  -4.98  -616.607584    2      1      
iter:  29  05:02:37  -7.34  -5.18  -616.607567    2      1      
iter:  30  05:05:43  -7.64  -5.14  -616.607564    2      1      

Converged after 30 iterations.

Dipole moment: (-48.234940, -51.083437, -0.949979) |e|*Ang

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

Kinetic:       +667.788843
Potential:     -827.244993
External:        +0.000000
XC:            -488.512494
Entropy (-ST):   -0.516355
Local:          +31.619258
--------------------------
Free energy:   -616.865741
Extrapolated:  -616.607564

Fermi level: -7.63268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80562    0.18874
  0   295     -7.67873    0.13625
  0   296     -7.50379    0.04801
  0   297     -6.48073    0.00000

  1   294     -7.78854    0.36717
  1   295     -7.75925    0.34666
  1   296     -7.56086    0.14568
  1   297     -6.25293    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98212
  1 Ti   -0.00010    0.00524   -3.01716
  2 Ti    0.00009   -0.00124    3.23789
  3 O    -2.33961   -0.00032   -1.01769
  4 O     2.33936   -0.00033   -1.01765
  5 O    -0.00015   -0.00496    0.67326
  6 O    -0.00034    0.00375   -1.94727
  7 Ti    0.00357    0.00235    2.35717
  8 Ti   -0.00215    0.08504   -0.26800
  9 O    -0.65937    0.00315   -0.08217
 10 O     0.65337    0.01001   -0.09354
 11 O    -0.01017    0.02170   -1.24343
 12 O     0.00026    0.00205    0.00414
 13 Ti   -0.00129   -0.00261   -0.01346
 14 Ti   -0.00078   -0.02401    0.02694
 15 O    -0.00230   -0.02497   -0.00005
 16 O     0.00721   -0.01308   -0.01058
 17 O     0.01104    0.00277    0.01716
 18 O     0.01234   -0.01405   -0.01786
 19 Ti    0.00632   -0.00179    0.02379
 20 Ti   -0.01457    0.02222   -0.24692
 21 O    -0.04157    0.04271    0.06294
 22 O     0.04365    0.04424    0.04249
 23 O    -0.01223   -0.00038   -0.00760
 24 O     0.00001    0.00206    1.98140
 25 Ti    0.00001   -0.00672   -3.00355
 26 Ti    0.00010   -0.00027    3.23627
 27 O    -2.33898    0.00081   -1.01714
 28 O     2.33871    0.00085   -1.01717
 29 O    -0.00081    0.00864    0.68278
 30 O    -0.00033    0.00414   -1.94600
 31 Ti    0.00233    0.01299    2.37876
 32 Ti   -0.00421   -0.02420   -0.25322
 33 O    -0.70134    0.02509   -0.05215
 34 O     0.69788    0.02190   -0.05893
 35 O    -0.01113    0.03606   -1.23834
 36 O     0.00085   -0.01586    0.00499
 37 Ti    0.00175    0.00714   -0.01320
 38 Ti    0.00023   -0.00261    0.00369
 39 O     0.00740   -0.00238    0.00252
 40 O     0.00306    0.00070    0.00228
 41 O    -0.00375   -0.01405    0.00860
 42 O    -0.00141   -0.00355   -0.01387
 43 Ti    0.01398   -0.00811    0.01413
 44 Ti   -0.04539    0.10751   -0.22226
 45 O    -0.03961   -0.06562    0.11173
 46 O     0.04209   -0.07407    0.05220
 47 O    -0.02215    0.00530   -0.00711
 48 O     0.00006   -0.00051    1.98368
 49 Ti   -0.00014   -0.00074   -3.01007
 50 Ti    0.00012    0.00219    3.23744
 51 O    -2.33849   -0.00035   -1.01692
 52 O     2.33821   -0.00031   -1.01683
 53 O    -0.00135    0.01591    0.69785
 54 O    -0.00039   -0.00041   -1.94683
 55 Ti    0.00561   -0.00931    2.37843
 56 Ti   -0.00529   -0.05423   -0.29942
 57 O    -0.70951    0.02987   -0.04072
 58 O     0.70264    0.02710   -0.05536
 59 O    -0.00858    0.04713   -1.24761
 60 O     0.00586   -0.00922   -0.00136
 61 Ti   -0.00340   -0.01354   -0.01898
 62 Ti   -0.00467    0.00575    0.01008
 63 O    -0.00156   -0.01406    0.00684
 64 O     0.00460    0.00330   -0.00465
 65 O     0.01270   -0.00821    0.01034
 66 O     0.00202    0.00023   -0.02959
 67 Ti   -0.00284    0.01997    0.03860
 68 Ti    0.01720   -0.04908    0.03331
 69 O     0.01066    0.02775   -0.04725
 70 O    -0.01864    0.03537   -0.09175
 71 O     0.00484   -0.03328   -0.02514
 72 N     0.52619    0.87623   -0.13677
 73 N    -0.50680   -1.00680    0.55818
 74 O     0.01379   -0.09839   -0.08308

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.204430    3.174254   26.379103    ( 0.0000,  0.0000,  0.0000)
  73 N      3.696878    4.146349   26.183022    ( 0.0000,  0.0000,  0.0000)
  74 O      3.201171    4.623803   23.617318    ( 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  05:17:43  -2.95   +inf  -616.662036    5      1      
iter:   2  05:20:50  -3.18  -2.89  -616.665733    4      1      
iter:   3  05:23:57  -3.58  -2.72  -616.626592    3      1      
iter:   4  05:27:04  -3.95  -3.36  -616.615395    3      1      
iter:   5  05:30:10  -3.93  -3.67  -616.609838    3      1      
iter:   6  05:33:18  -3.94  -3.61  -616.614672    4      1      
iter:   7  05:36:24  -4.35  -3.89  -616.614130    3      1      
iter:   8  05:39:30  -4.41  -4.02  -616.612823    3      1      
iter:   9  05:42:37  -4.42  -4.26  -616.612272    4      1      
iter:  10  05:45:44  -4.78  -4.24  -616.612941    3      1      
iter:  11  05:48:50  -4.98  -4.26  -616.612846    2      1      
iter:  12  05:51:56  -5.09  -4.29  -616.612918    2      1      
iter:  13  05:55:03  -5.23  -4.24  -616.612499    3      1      
iter:  14  05:58:08  -5.61  -4.56  -616.612532    3      1      
iter:  15  06:01:15  -5.80  -4.63  -616.612624    3      1      
iter:  16  06:04:20  -5.97  -4.75  -616.612490    2      1      
iter:  17  06:07:27  -6.14  -4.84  -616.612563    3      1      
iter:  18  06:10:33  -6.18  -4.92  -616.612438    3      1      
iter:  19  06:13:39  -6.30  -4.85  -616.612523    3      1      
iter:  20  06:16:44  -6.33  -5.05  -616.612614    2      1      
iter:  21  06:19:50  -6.70  -5.13  -616.612592    2      1      
iter:  22  06:22:56  -7.04  -5.35  -616.612576    2      1      
iter:  23  06:26:02  -7.31  -5.47  -616.612558    3      1      
iter:  24  06:29:07  -7.41  -5.63  -616.612582    2      1      

Converged after 24 iterations.

Dipole moment: (-48.235278, -51.083659, -0.947947) |e|*Ang

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

Kinetic:       +668.708953
Potential:     -827.980893
External:        +0.000000
XC:            -488.702020
Entropy (-ST):   -0.516152
Local:          +31.619455
--------------------------
Free energy:   -616.870658
Extrapolated:  -616.612582

Fermi level: -7.63061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80370    0.18878
  0   295     -7.67638    0.13610
  0   296     -7.50155    0.04794
  0   297     -6.47876    0.00000

  1   294     -7.78631    0.36708
  1   295     -7.75702    0.34654
  1   296     -7.55861    0.14551
  1   297     -6.25096    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98159
  1 Ti   -0.00010    0.00523   -3.01714
  2 Ti    0.00009   -0.00124    3.23742
  3 O    -2.33964   -0.00033   -1.01803
  4 O     2.33938   -0.00033   -1.01800
  5 O    -0.00015   -0.00496    0.67341
  6 O    -0.00034    0.00374   -1.94706
  7 Ti    0.00356    0.00230    2.35738
  8 Ti   -0.00215    0.08504   -0.26773
  9 O    -0.65935    0.00314   -0.08201
 10 O     0.65335    0.01001   -0.09339
 11 O    -0.01018    0.02171   -1.24329
 12 O     0.00026    0.00205    0.00402
 13 Ti   -0.00128   -0.00249   -0.01304
 14 Ti   -0.00078   -0.02421    0.02717
 15 O    -0.00240   -0.02496    0.00005
 16 O     0.00732   -0.01307   -0.01049
 17 O     0.01102    0.00269    0.01628
 18 O     0.01237   -0.01420   -0.01819
 19 Ti    0.00632   -0.00139    0.02465
 20 Ti   -0.01440    0.02390   -0.24505
 21 O    -0.04133    0.04284    0.06491
 22 O     0.04340    0.04439    0.04447
 23 O    -0.01213   -0.00052   -0.00517
 24 O     0.00001    0.00205    1.98089
 25 Ti    0.00001   -0.00671   -3.00352
 26 Ti    0.00010   -0.00026    3.23582
 27 O    -2.33901    0.00081   -1.01749
 28 O     2.33874    0.00085   -1.01752
 29 O    -0.00081    0.00865    0.68293
 30 O    -0.00033    0.00414   -1.94578
 31 Ti    0.00232    0.01302    2.37894
 32 Ti   -0.00421   -0.02419   -0.25299
 33 O    -0.70133    0.02509   -0.05200
 34 O     0.69786    0.02189   -0.05878
 35 O    -0.01113    0.03604   -1.23824
 36 O     0.00085   -0.01587    0.00479
 37 Ti    0.00176    0.00702   -0.01262
 38 Ti    0.00022   -0.00275    0.00336
 39 O     0.00726   -0.00243    0.00268
 40 O     0.00321    0.00065    0.00243
 41 O    -0.00374   -0.01402    0.00784
 42 O    -0.00145   -0.00357   -0.01416
 43 Ti    0.01374   -0.00885    0.01475
 44 Ti   -0.04447    0.10695   -0.24053
 45 O    -0.03821   -0.06829    0.11270
 46 O     0.04073   -0.07644    0.05407
 47 O    -0.02184    0.00503   -0.00485
 48 O     0.00006   -0.00052    1.98315
 49 Ti   -0.00014   -0.00074   -3.01003
 50 Ti    0.00012    0.00218    3.23698
 51 O    -2.33851   -0.00035   -1.01727
 52 O     2.33824   -0.00031   -1.01718
 53 O    -0.00135    0.01591    0.69801
 54 O    -0.00039   -0.00041   -1.94661
 55 Ti    0.00561   -0.00930    2.37860
 56 Ti   -0.00528   -0.05423   -0.29918
 57 O    -0.70949    0.02988   -0.04057
 58 O     0.70262    0.02711   -0.05522
 59 O    -0.00858    0.04714   -1.24748
 60 O     0.00586   -0.00919   -0.00150
 61 Ti   -0.00339   -0.01355   -0.01850
 62 Ti   -0.00468    0.00606    0.01001
 63 O    -0.00169   -0.01403    0.00696
 64 O     0.00474    0.00333   -0.00452
 65 O     0.01271   -0.00822    0.00953
 66 O     0.00198    0.00039   -0.02993
 67 Ti   -0.00267    0.02030    0.03922
 68 Ti    0.01697   -0.05047    0.03531
 69 O     0.01237    0.03000   -0.04685
 70 O    -0.02024    0.03775   -0.09090
 71 O     0.00479   -0.03293   -0.02287
 72 N     0.18040    0.22823   -0.02379
 73 N    -0.03165   -0.36561    0.31627
 74 O     0.01298   -0.09575   -0.05676

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.213644    3.172337   26.380425    ( 0.0000,  0.0000,  0.0000)
  73 N      3.679662    4.151606   26.195093    ( 0.0000,  0.0000,  0.0000)
  74 O      3.203489    4.621539   23.616361    ( 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  06:36:51  -2.48   +inf  -616.677287    5      1      
iter:   2  06:39:57  -2.82  -2.82  -616.687716    4      1      
iter:   3  06:43:04  -3.18  -2.67  -616.633988    3      1      
iter:   4  06:46:11  -3.47  -3.24  -616.618872    3      1      
iter:   5  06:49:17  -3.50  -3.54  -616.611864    3      1      
iter:   6  06:52:23  -3.56  -3.48  -616.617719    4      1      
iter:   7  06:55:30  -3.90  -3.74  -616.618030    2      1      
iter:   8  06:58:37  -3.99  -3.77  -616.615124    3      1      
iter:   9  07:01:43  -4.00  -4.12  -616.614333    4      1      
iter:  10  07:04:50  -4.34  -4.09  -616.615501    3      1      
iter:  11  07:07:57  -4.51  -4.09  -616.615197    3      1      
iter:  12  07:11:04  -4.62  -4.14  -616.615388    2      1      
iter:  13  07:14:11  -4.83  -4.08  -616.614742    3      1      
iter:  14  07:17:17  -5.02  -4.38  -616.614777    3      1      
iter:  15  07:20:23  -5.25  -4.48  -616.614773    3      1      
iter:  16  07:23:29  -5.42  -4.51  -616.614893    3      1      
iter:  17  07:26:35  -5.49  -4.48  -616.614954    2      1      
iter:  18  07:29:41  -5.69  -4.37  -616.614988    3      1      
iter:  19  07:32:47  -5.91  -4.34  -616.615012    3      1      
iter:  20  07:35:54  -5.83  -4.31  -616.614853    3      1      
iter:  21  07:39:01  -6.17  -4.41  -616.614871    2      1      
iter:  22  07:42:07  -6.42  -4.42  -616.614821    2      1      
iter:  23  07:45:13  -6.21  -4.42  -616.614620    3      1      
iter:  24  07:48:20  -6.07  -4.37  -616.614733    3      1      
iter:  25  07:51:27  -5.66  -4.48  -616.614848    3      1      
iter:  26  07:54:34  -5.62  -4.43  -616.614895    3      1      
iter:  27  07:57:41  -5.78  -4.63  -616.614972    3      1      
iter:  28  08:00:48  -6.29  -4.65  -616.614697    3      1      
iter:  29  08:03:54  -6.43  -4.67  -616.614851    3      1      
iter:  30  08:07:01  -6.47  -4.88  -616.614878    2      1      
iter:  31  08:10:06  -6.68  -4.95  -616.614883    2      1      
iter:  32  08:13:10  -6.80  -4.98  -616.614834    3      1      
iter:  33  08:16:13  -6.94  -5.27  -616.614854    3      1      
iter:  34  08:19:17  -7.37  -5.45  -616.614832    2      1      
iter:  35  08:22:20  -7.68  -5.50  -616.614832    2      1      

Converged after 35 iterations.

Dipole moment: (-48.236020, -51.083568, -0.948351) |e|*Ang

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

Kinetic:       +669.956689
Potential:     -828.982931
External:        +0.000000
XC:            -488.951119
Entropy (-ST):   -0.516041
Local:          +31.620548
--------------------------
Free energy:   -616.872853
Extrapolated:  -616.614832

Fermi level: -7.63099

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80397    0.18875
  0   295     -7.67644    0.13594
  0   296     -7.50173    0.04787
  0   297     -6.47903    0.00000

  1   294     -7.78644    0.36692
  1   295     -7.75729    0.34646
  1   296     -7.55879    0.14531
  1   297     -6.25123    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98170
  1 Ti   -0.00010    0.00524   -3.01674
  2 Ti    0.00009   -0.00124    3.23817
  3 O    -2.33962   -0.00032   -1.01761
  4 O     2.33936   -0.00033   -1.01757
  5 O    -0.00015   -0.00496    0.67328
  6 O    -0.00034    0.00374   -1.94726
  7 Ti    0.00356    0.00231    2.35715
  8 Ti   -0.00214    0.08506   -0.26773
  9 O    -0.65929    0.00314   -0.08207
 10 O     0.65329    0.01001   -0.09344
 11 O    -0.01017    0.02171   -1.24334
 12 O     0.00026    0.00208    0.00368
 13 Ti   -0.00124   -0.00257   -0.01257
 14 Ti   -0.00081   -0.02424    0.02724
 15 O    -0.00241   -0.02489    0.00001
 16 O     0.00731   -0.01298   -0.01056
 17 O     0.01099    0.00261    0.01581
 18 O     0.01240   -0.01426   -0.01842
 19 Ti    0.00626   -0.00167    0.02320
 20 Ti   -0.01378    0.02657   -0.24501
 21 O    -0.04063    0.04284    0.06374
 22 O     0.04259    0.04431    0.04334
 23 O    -0.01202   -0.00069   -0.00545
 24 O     0.00001    0.00206    1.98099
 25 Ti    0.00001   -0.00672   -3.00312
 26 Ti    0.00010   -0.00026    3.23656
 27 O    -2.33898    0.00081   -1.01706
 28 O     2.33872    0.00085   -1.01709
 29 O    -0.00081    0.00865    0.68276
 30 O    -0.00033    0.00414   -1.94598
 31 Ti    0.00233    0.01302    2.37872
 32 Ti   -0.00420   -0.02419   -0.25293
 33 O    -0.70128    0.02508   -0.05205
 34 O     0.69781    0.02188   -0.05883
 35 O    -0.01113    0.03605   -1.23827
 36 O     0.00084   -0.01589    0.00432
 37 Ti    0.00178    0.00728   -0.01186
 38 Ti    0.00022   -0.00268    0.00356
 39 O     0.00719   -0.00238    0.00267
 40 O     0.00329    0.00067    0.00241
 41 O    -0.00369   -0.01415    0.00701
 42 O    -0.00144   -0.00367   -0.01440
 43 Ti    0.01303   -0.00802    0.01335
 44 Ti   -0.04163    0.10218   -0.27210
 45 O    -0.03566   -0.07171    0.10778
 46 O     0.03826   -0.07919    0.05136
 47 O    -0.02110    0.00513   -0.00589
 48 O     0.00006   -0.00051    1.98326
 49 Ti   -0.00014   -0.00074   -3.00963
 50 Ti    0.00012    0.00218    3.23772
 51 O    -2.33849   -0.00035   -1.01684
 52 O     2.33822   -0.00031   -1.01675
 53 O    -0.00135    0.01592    0.69787
 54 O    -0.00039   -0.00040   -1.94682
 55 Ti    0.00561   -0.00931    2.37840
 56 Ti   -0.00528   -0.05425   -0.29918
 57 O    -0.70944    0.02989   -0.04061
 58 O     0.70257    0.02712   -0.05527
 59 O    -0.00857    0.04714   -1.24753
 60 O     0.00586   -0.00920   -0.00184
 61 Ti   -0.00341   -0.01369   -0.01767
 62 Ti   -0.00469    0.00598    0.01044
 63 O    -0.00174   -0.01413    0.00690
 64 O     0.00480    0.00325   -0.00456
 65 O     0.01275   -0.00813    0.00898
 66 O     0.00190    0.00059   -0.03036
 67 Ti   -0.00220    0.01964    0.03770
 68 Ti    0.01639   -0.05299    0.03468
 69 O     0.01430    0.03298   -0.04895
 70 O    -0.02170    0.04073   -0.09129
 71 O     0.00462   -0.03263   -0.02332
 72 N    -0.26145   -0.64720    0.13493
 73 N     0.19593    0.58784    0.24598
 74 O     0.00878   -0.08504   -0.01418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.210123    3.172537   26.380255    ( 0.0000,  0.0000,  0.0000)
  73 N      3.683719    4.150051   26.191632    ( 0.0000,  0.0000,  0.0000)
  74 O      3.203105    4.622332   23.616439    ( 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  08:30:02  -3.56   +inf  -616.616076    4      1      
iter:   2  08:33:09  -3.91  -3.34  -616.635485    3      1      
iter:   3  08:36:16  -4.28  -3.20  -616.614824    3      1      
iter:   4  08:39:22  -4.54  -4.18  -616.615111    3      1      
iter:   5  08:42:28  -4.55  -4.15  -616.614707    3      1      
iter:   6  08:45:33  -4.55  -4.43  -616.614074    3      1      
iter:   7  08:48:39  -4.80  -4.42  -616.614479    3      1      
iter:   8  08:51:45  -5.06  -4.60  -616.614314    3      1      
iter:   9  08:54:51  -5.31  -4.65  -616.614395    2      1      
iter:  10  08:57:57  -5.48  -4.69  -616.614347    2      1      
iter:  11  09:01:02  -5.58  -4.71  -616.614331    2      1      
iter:  12  09:04:08  -5.76  -4.67  -616.614353    3      1      
iter:  13  09:07:14  -6.01  -4.81  -616.614231    3      1      
iter:  14  09:10:20  -6.24  -4.77  -616.614281    2      1      
iter:  15  09:13:25  -6.39  -4.96  -616.614341    2      1      
iter:  16  09:16:31  -6.75  -5.21  -616.614415    3      1      
iter:  17  09:19:38  -6.56  -5.17  -616.614334    3      1      
iter:  18  09:22:44  -7.13  -5.43  -616.614346    2      1      
iter:  19  09:25:50  -7.32  -5.52  -616.614334    2      1      
iter:  20  09:28:56  -7.55  -5.66  -616.614331    2      1      

Converged after 20 iterations.

Dipole moment: (-48.235891, -51.083522, -0.948673) |e|*Ang

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

Kinetic:       +669.565817
Potential:     -828.668295
External:        +0.000000
XC:            -488.874231
Entropy (-ST):   -0.516076
Local:          +31.620416
--------------------------
Free energy:   -616.872369
Extrapolated:  -616.614331

Fermi level: -7.63135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80433    0.18875
  0   295     -7.67685    0.13596
  0   296     -7.50213    0.04788
  0   297     -6.47944    0.00000

  1   294     -7.78684    0.36694
  1   295     -7.75767    0.34648
  1   296     -7.55919    0.14535
  1   297     -6.25164    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98149
  1 Ti   -0.00010    0.00524   -3.01731
  2 Ti    0.00009   -0.00124    3.23748
  3 O    -2.33966   -0.00032   -1.01816
  4 O     2.33941   -0.00033   -1.01812
  5 O    -0.00015   -0.00496    0.67330
  6 O    -0.00034    0.00374   -1.94706
  7 Ti    0.00356    0.00228    2.35739
  8 Ti   -0.00214    0.08505   -0.26775
  9 O    -0.65936    0.00314   -0.08206
 10 O     0.65336    0.01001   -0.09343
 11 O    -0.01017    0.02170   -1.24330
 12 O     0.00026    0.00207    0.00383
 13 Ti   -0.00124   -0.00255   -0.01266
 14 Ti   -0.00081   -0.02425    0.02721
 15 O    -0.00249   -0.02491    0.00003
 16 O     0.00739   -0.01302   -0.01053
 17 O     0.01101    0.00262    0.01549
 18 O     0.01238   -0.01429   -0.01858
 19 Ti    0.00627   -0.00149    0.02408
 20 Ti   -0.01394    0.02592   -0.24414
 21 O    -0.04081    0.04284    0.06467
 22 O     0.04280    0.04432    0.04427
 23 O    -0.01203   -0.00083   -0.00693
 24 O     0.00001    0.00205    1.98078
 25 Ti    0.00001   -0.00671   -3.00368
 26 Ti    0.00010   -0.00026    3.23588
 27 O    -2.33903    0.00081   -1.01761
 28 O     2.33877    0.00085   -1.01764
 29 O    -0.00081    0.00865    0.68281
 30 O    -0.00033    0.00414   -1.94579
 31 Ti    0.00232    0.01307    2.37895
 32 Ti   -0.00420   -0.02418   -0.25296
 33 O    -0.70133    0.02509   -0.05204
 34 O     0.69786    0.02190   -0.05883
 35 O    -0.01113    0.03604   -1.23821
 36 O     0.00085   -0.01588    0.00451
 37 Ti    0.00178    0.00720   -0.01214
 38 Ti    0.00021   -0.00269    0.00330
 39 O     0.00715   -0.00241    0.00263
 40 O     0.00332    0.00064    0.00239
 41 O    -0.00369   -0.01410    0.00678
 42 O    -0.00146   -0.00359   -0.01467
 43 Ti    0.01321   -0.00875    0.01406
 44 Ti   -0.04211    0.10356   -0.26822
 45 O    -0.03594   -0.07167    0.10949
 46 O     0.03854   -0.07928    0.05280
 47 O    -0.02108    0.00529   -0.00662
 48 O     0.00006   -0.00051    1.98305
 49 Ti   -0.00014   -0.00074   -3.01018
 50 Ti    0.00012    0.00218    3.23703
 51 O    -2.33854   -0.00035   -1.01738
 52 O     2.33827   -0.00031   -1.01730
 53 O    -0.00135    0.01591    0.69790
 54 O    -0.00039   -0.00041   -1.94662
 55 Ti    0.00561   -0.00933    2.37864
 56 Ti   -0.00528   -0.05426   -0.29918
 57 O    -0.70948    0.02988   -0.04060
 58 O     0.70262    0.02711   -0.05525
 59 O    -0.00857    0.04715   -1.24747
 60 O     0.00586   -0.00921   -0.00170
 61 Ti   -0.00341   -0.01365   -0.01798
 62 Ti   -0.00469    0.00601    0.01025
 63 O    -0.00177   -0.01407    0.00686
 64 O     0.00483    0.00331   -0.00460
 65 O     0.01275   -0.00817    0.00869
 66 O     0.00191    0.00057   -0.03043
 67 Ti   -0.00231    0.02021    0.03856
 68 Ti    0.01653   -0.05236    0.03588
 69 O     0.01432    0.03312   -0.04805
 70 O    -0.02179    0.04084   -0.09051
 71 O     0.00469   -0.03263   -0.02426
 72 N    -0.13296   -0.35984    0.08170
 73 N     0.09529    0.30131    0.25219
 74 O     0.01011   -0.08640   -0.02462

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.207910    3.171920   26.380966    ( 0.0000,  0.0000,  0.0000)
  73 N      3.683711    4.149720   26.188854    ( 0.0000,  0.0000,  0.0000)
  74 O      3.203104    4.623399   23.616519    ( 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  09:44:48  -4.04   +inf  -616.614651    4      1      
iter:   2  09:47:54  -4.30  -3.44  -616.629584    3      1      
iter:   3  09:51:01  -4.79  -3.29  -616.614042    3      1      
iter:   4  09:54:07  -5.14  -4.27  -616.614494    3      1      
iter:   5  09:57:13  -4.99  -4.23  -616.613807    3      1      
iter:   6  10:00:20  -5.13  -4.56  -616.614223    3      1      
iter:   7  10:03:27  -5.36  -4.53  -616.613622    3      1      
iter:   8  10:06:33  -5.62  -4.64  -616.613824    3      1      
iter:   9  10:09:39  -5.82  -4.78  -616.613816    3      1      
iter:  10  10:12:46  -6.08  -4.88  -616.613825    2      1      
iter:  11  10:15:53  -6.26  -4.94  -616.613813    2      1      
iter:  12  10:19:00  -6.55  -5.07  -616.613872    3      1      
iter:  13  10:22:06  -6.80  -5.05  -616.613762    3      1      
iter:  14  10:25:12  -6.84  -5.19  -616.613785    3      1      
iter:  15  10:28:18  -7.11  -5.33  -616.613779    2      1      
iter:  16  10:31:25  -7.39  -5.50  -616.613797    2      1      
iter:  17  10:34:29  -7.49  -5.64  -616.613800    2      1      

Converged after 17 iterations.

Dipole moment: (-48.235841, -51.083491, -0.948743) |e|*Ang

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

Kinetic:       +669.267145
Potential:     -828.429508
External:        +0.000000
XC:            -488.813411
Entropy (-ST):   -0.516098
Local:          +31.620023
--------------------------
Free energy:   -616.871849
Extrapolated:  -616.613800

Fermi level: -7.63139

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80439    0.18876
  0   295     -7.67694    0.13599
  0   296     -7.50220    0.04789
  0   297     -6.47948    0.00000

  1   294     -7.78694    0.36698
  1   295     -7.75773    0.34649
  1   296     -7.55926    0.14538
  1   297     -6.25168    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98179
  1 Ti   -0.00010    0.00523   -3.01704
  2 Ti    0.00009   -0.00124    3.23765
  3 O    -2.33966   -0.00033   -1.01802
  4 O     2.33941   -0.00033   -1.01799
  5 O    -0.00015   -0.00496    0.67333
  6 O    -0.00034    0.00374   -1.94707
  7 Ti    0.00356    0.00231    2.35732
  8 Ti   -0.00214    0.08503   -0.26768
  9 O    -0.65935    0.00314   -0.08206
 10 O     0.65335    0.01001   -0.09343
 11 O    -0.01017    0.02170   -1.24326
 12 O     0.00026    0.00205    0.00393
 13 Ti   -0.00125   -0.00245   -0.01272
 14 Ti   -0.00081   -0.02421    0.02735
 15 O    -0.00244   -0.02495    0.00003
 16 O     0.00734   -0.01305   -0.01053
 17 O     0.01101    0.00258    0.01561
 18 O     0.01238   -0.01427   -0.01845
 19 Ti    0.00627   -0.00120    0.02404
 20 Ti   -0.01404    0.02548   -0.24471
 21 O    -0.04087    0.04284    0.06449
 22 O     0.04285    0.04434    0.04410
 23 O    -0.01203   -0.00077   -0.00639
 24 O     0.00001    0.00206    1.98109
 25 Ti    0.00001   -0.00671   -3.00343
 26 Ti    0.00010   -0.00026    3.23604
 27 O    -2.33903    0.00081   -1.01748
 28 O     2.33877    0.00085   -1.01750
 29 O    -0.00081    0.00865    0.68284
 30 O    -0.00033    0.00414   -1.94581
 31 Ti    0.00233    0.01300    2.37886
 32 Ti   -0.00420   -0.02421   -0.25295
 33 O    -0.70133    0.02508   -0.05206
 34 O     0.69786    0.02188   -0.05884
 35 O    -0.01113    0.03604   -1.23821
 36 O     0.00085   -0.01588    0.00462
 37 Ti    0.00177    0.00709   -0.01218
 38 Ti    0.00022   -0.00281    0.00344
 39 O     0.00719   -0.00241    0.00266
 40 O     0.00329    0.00065    0.00242
 41 O    -0.00369   -0.01406    0.00691
 42 O    -0.00145   -0.00358   -0.01451
 43 Ti    0.01331   -0.00878    0.01413
 44 Ti   -0.04208    0.10527   -0.26457
 45 O    -0.03620   -0.07108    0.11008
 46 O     0.03883   -0.07877    0.05339
 47 O    -0.02106    0.00521   -0.00575
 48 O     0.00006   -0.00052    1.98335
 49 Ti   -0.00014   -0.00074   -3.00994
 50 Ti    0.00012    0.00218    3.23721
 51 O    -2.33854   -0.00035   -1.01725
 52 O     2.33826   -0.00031   -1.01717
 53 O    -0.00135    0.01591    0.69793
 54 O    -0.00039   -0.00041   -1.94663
 55 Ti    0.00561   -0.00929    2.37851
 56 Ti   -0.00528   -0.05421   -0.29916
 57 O    -0.70949    0.02989   -0.04064
 58 O     0.70262    0.02712   -0.05529
 59 O    -0.00857    0.04715   -1.24745
 60 O     0.00586   -0.00918   -0.00160
 61 Ti   -0.00341   -0.01366   -0.01808
 62 Ti   -0.00469    0.00613    0.01017
 63 O    -0.00176   -0.01406    0.00694
 64 O     0.00482    0.00332   -0.00454
 65 O     0.01274   -0.00813    0.00884
 66 O     0.00193    0.00049   -0.03030
 67 Ti   -0.00239    0.01997    0.03878
 68 Ti    0.01662   -0.05192    0.03570
 69 O     0.01436    0.03269   -0.04878
 70 O    -0.02188    0.04038   -0.09118
 71 O     0.00471   -0.03275   -0.02394
 72 N    -0.00996   -0.13581    0.03879
 73 N    -0.00800    0.07055    0.26803
 74 O     0.01314   -0.08979   -0.02852

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.207233    3.170814   26.382374    ( 0.0000,  0.0000,  0.0000)
  73 N      3.679262    4.150442   26.187579    ( 0.0000,  0.0000,  0.0000)
  74 O      3.203746    4.624159   23.616503    ( 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  10:42:12  -3.97   +inf  -616.613102    3      1      
iter:   2  10:45:18  -4.44  -3.96  -616.616989    2      1      
iter:   3  10:48:25  -4.75  -3.80  -616.613642    3      1      
iter:   4  10:51:31  -4.98  -4.59  -616.613895    2      1      
iter:   5  10:54:38  -5.06  -4.61  -616.613731    3      1      
iter:   6  10:57:44  -5.07  -4.86  -616.613715    3      1      
iter:   7  11:00:50  -5.34  -4.92  -616.613735    2      1      
iter:   8  11:03:56  -5.51  -5.05  -616.613776    2      1      
iter:   9  11:07:02  -5.72  -5.08  -616.613757    2      1      
iter:  10  11:10:08  -5.71  -5.10  -616.613618    2      1      
iter:  11  11:13:14  -5.96  -4.83  -616.613747    2      1      
iter:  12  11:16:20  -6.34  -4.97  -616.613809    2      1      
iter:  13  11:19:26  -5.99  -4.99  -616.613800    2      1      
iter:  14  11:22:32  -6.31  -5.17  -616.613796    2      1      
iter:  15  11:25:38  -6.84  -5.22  -616.613778    2      1      
iter:  16  11:28:44  -7.00  -5.30  -616.613738    2      1      
iter:  17  11:31:51  -7.19  -5.29  -616.613720    2      1      
iter:  18  11:34:57  -7.56  -5.23  -616.613709    2      1      

Converged after 18 iterations.

Dipole moment: (-48.236026, -51.083727, -0.948374) |e|*Ang

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

Kinetic:       +669.168135
Potential:     -828.347632
External:        +0.000000
XC:            -488.795368
Entropy (-ST):   -0.516201
Local:          +31.619256
--------------------------
Free energy:   -616.871810
Extrapolated:  -616.613709

Fermi level: -7.63142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80426    0.18871
  0   295     -7.67708    0.13605
  0   296     -7.50226    0.04791
  0   297     -6.47938    0.00000

  1   294     -7.78704    0.36703
  1   295     -7.75780    0.34653
  1   296     -7.55933    0.14542
  1   297     -6.25158    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00063    1.98081
  1 Ti   -0.00010    0.00524   -3.01768
  2 Ti    0.00009   -0.00124    3.23674
  3 O    -2.33948   -0.00032   -1.01852
  4 O     2.33922   -0.00033   -1.01848
  5 O    -0.00016   -0.00497    0.67327
  6 O    -0.00034    0.00373   -1.94690
  7 Ti    0.00356    0.00226    2.35721
  8 Ti   -0.00214    0.08505   -0.26778
  9 O    -0.65928    0.00313   -0.08201
 10 O     0.65327    0.01000   -0.09338
 11 O    -0.01017    0.02171   -1.24330
 12 O     0.00026    0.00200    0.00380
 13 Ti   -0.00124   -0.00272   -0.01323
 14 Ti   -0.00081   -0.02415    0.02671
 15 O    -0.00249   -0.02497   -0.00021
 16 O     0.00740   -0.01307   -0.01077
 17 O     0.01100    0.00255    0.01542
 18 O     0.01237   -0.01433   -0.01834
 19 Ti    0.00622   -0.00182    0.02549
 20 Ti   -0.01395    0.02534   -0.24250
 21 O    -0.04104    0.04303    0.06545
 22 O     0.04300    0.04453    0.04506
 23 O    -0.01211   -0.00074   -0.00446
 24 O     0.00001    0.00206    1.98010
 25 Ti    0.00001   -0.00672   -3.00407
 26 Ti    0.00010   -0.00026    3.23514
 27 O    -2.33884    0.00081   -1.01797
 28 O     2.33858    0.00085   -1.01799
 29 O    -0.00081    0.00865    0.68275
 30 O    -0.00033    0.00414   -1.94563
 31 Ti    0.00233    0.01308    2.37879
 32 Ti   -0.00421   -0.02415   -0.25295
 33 O    -0.70126    0.02510   -0.05200
 34 O     0.69779    0.02190   -0.05878
 35 O    -0.01113    0.03605   -1.23819
 36 O     0.00085   -0.01588    0.00448
 37 Ti    0.00175    0.00736   -0.01274
 38 Ti    0.00024   -0.00245    0.00312
 39 O     0.00715   -0.00243    0.00241
 40 O     0.00334    0.00063    0.00216
 41 O    -0.00372   -0.01402    0.00695
 42 O    -0.00142   -0.00346   -0.01445
 43 Ti    0.01323   -0.00866    0.01555
 44 Ti   -0.04202    0.10534   -0.26380
 45 O    -0.03649   -0.07148    0.11160
 46 O     0.03921   -0.07899    0.05549
 47 O    -0.02075    0.00465   -0.00409
 48 O     0.00006   -0.00050    1.98238
 49 Ti   -0.00014   -0.00074   -3.01057
 50 Ti    0.00012    0.00218    3.23630
 51 O    -2.33835   -0.00035   -1.01774
 52 O     2.33807   -0.00031   -1.01765
 53 O    -0.00135    0.01592    0.69787
 54 O    -0.00039   -0.00040   -1.94644
 55 Ti    0.00561   -0.00932    2.37854
 56 Ti   -0.00528   -0.05427   -0.29917
 57 O    -0.70942    0.02989   -0.04053
 58 O     0.70255    0.02712   -0.05518
 59 O    -0.00858    0.04714   -1.24743
 60 O     0.00586   -0.00916   -0.00169
 61 Ti   -0.00343   -0.01365   -0.01845
 62 Ti   -0.00470    0.00571    0.00978
 63 O    -0.00179   -0.01404    0.00675
 64 O     0.00486    0.00334   -0.00472
 65 O     0.01274   -0.00808    0.00854
 66 O     0.00192    0.00047   -0.03010
 67 Ti   -0.00229    0.02041    0.03939
 68 Ti    0.01655   -0.05224    0.03726
 69 O     0.01472    0.03297   -0.04918
 70 O    -0.02214    0.04057   -0.09086
 71 O     0.00471   -0.03238   -0.02231
 72 N     0.02193   -0.08095    0.02082
 73 N    -0.04100    0.00451    0.29672
 74 O     0.01559   -0.09120   -0.03051

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.202535    3.169709   26.384367    ( 0.0000,  0.0000,  0.0000)
  73 N      3.673752    4.148368   26.180251    ( 0.0000,  0.0000,  0.0000)
  74 O      3.204400    4.626827   23.616359    ( 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  11:42:41  -3.39   +inf  -616.613053    4      1      
iter:   2  11:45:48  -3.92  -3.98  -616.609518    3      1      
iter:   3  11:48:55  -4.21  -3.91  -616.611729    2      1      
iter:   4  11:52:03  -4.45  -4.29  -616.611617    3      1      
iter:   5  11:55:13  -4.55  -4.37  -616.611467    3      1      
iter:   6  11:58:20  -4.48  -4.54  -616.611159    3      1      
iter:   7  12:01:27  -4.92  -4.57  -616.611323    2      1      
iter:   8  12:04:34  -5.20  -4.72  -616.611388    2      1      
iter:   9  12:07:41  -5.18  -4.79  -616.611375    3      1      
iter:  10  12:10:48  -5.33  -4.69  -616.611336    3      1      
iter:  11  12:13:55  -5.63  -4.98  -616.611462    2      1      
iter:  12  12:17:02  -5.84  -5.11  -616.611459    2      1      
iter:  13  12:20:08  -5.87  -5.14  -616.611490    3      1      
iter:  14  12:23:15  -6.25  -4.95  -616.611502    3      1      
iter:  15  12:26:21  -6.52  -4.97  -616.611503    2      1      
iter:  16  12:29:28  -6.14  -4.95  -616.611489    2      1      
iter:  17  12:32:34  -6.86  -4.93  -616.611454    2      1      
iter:  18  12:35:40  -7.20  -4.99  -616.611466    2      1      
iter:  19  12:38:47  -6.91  -4.96  -616.611420    3      1      
iter:  20  12:41:53  -6.02  -4.99  -616.611523    3      1      
iter:  21  12:44:56  -6.32  -5.06  -616.611429    2      1      
iter:  22  12:48:00  -7.02  -5.28  -616.611479    2      1      
iter:  23  12:51:04  -6.75  -5.29  -616.611402    2      1      
iter:  24  12:54:07  -7.44  -5.44  -616.611428    2      1      

Converged after 24 iterations.

Dipole moment: (-48.235907, -51.083444, -0.948994) |e|*Ang

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

Kinetic:       +669.129907
Potential:     -828.315369
External:        +0.000000
XC:            -488.786823
Entropy (-ST):   -0.516163
Local:          +31.618938
--------------------------
Free energy:   -616.869510
Extrapolated:  -616.611428

Fermi level: -7.63152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80451    0.18876
  0   295     -7.67718    0.13605
  0   296     -7.50237    0.04791
  0   297     -6.47958    0.00000

  1   294     -7.78719    0.36706
  1   295     -7.75787    0.34651
  1   296     -7.55943    0.14542
  1   297     -6.25178    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98182
  1 Ti   -0.00010    0.00524   -3.01702
  2 Ti    0.00009   -0.00124    3.23787
  3 O    -2.33965   -0.00032   -1.01798
  4 O     2.33939   -0.00033   -1.01795
  5 O    -0.00015   -0.00497    0.67333
  6 O    -0.00034    0.00374   -1.94711
  7 Ti    0.00356    0.00231    2.35729
  8 Ti   -0.00214    0.08504   -0.26782
  9 O    -0.65933    0.00316   -0.08208
 10 O     0.65333    0.01002   -0.09345
 11 O    -0.01017    0.02170   -1.24323
 12 O     0.00026    0.00200    0.00383
 13 Ti   -0.00123   -0.00246   -0.01292
 14 Ti   -0.00081   -0.02416    0.02731
 15 O    -0.00248   -0.02511    0.00004
 16 O     0.00739   -0.01322   -0.01054
 17 O     0.01102    0.00257    0.01577
 18 O     0.01235   -0.01433   -0.01848
 19 Ti    0.00621   -0.00101    0.02356
 20 Ti   -0.01417    0.02529   -0.24619
 21 O    -0.04081    0.04283    0.06444
 22 O     0.04272    0.04434    0.04408
 23 O    -0.01203   -0.00085   -0.00681
 24 O     0.00001    0.00205    1.98111
 25 Ti    0.00001   -0.00673   -3.00341
 26 Ti    0.00010   -0.00027    3.23624
 27 O    -2.33902    0.00080   -1.01744
 28 O     2.33875    0.00085   -1.01747
 29 O    -0.00081    0.00864    0.68282
 30 O    -0.00033    0.00413   -1.94584
 31 Ti    0.00233    0.01300    2.37884
 32 Ti   -0.00420   -0.02418   -0.25301
 33 O    -0.70131    0.02507   -0.05207
 34 O     0.69785    0.02187   -0.05885
 35 O    -0.01113    0.03604   -1.23817
 36 O     0.00085   -0.01584    0.00458
 37 Ti    0.00173    0.00708   -0.01229
 38 Ti    0.00022   -0.00279    0.00312
 39 O     0.00717   -0.00233    0.00266
 40 O     0.00332    0.00072    0.00242
 41 O    -0.00365   -0.01386    0.00692
 42 O    -0.00149   -0.00346   -0.01431
 43 Ti    0.01330   -0.00944    0.01301
 44 Ti   -0.04018    0.11069   -0.26627
 45 O    -0.03637   -0.07084    0.11129
 46 O     0.03924   -0.07863    0.05583
 47 O    -0.02057    0.00531   -0.00587
 48 O     0.00006   -0.00051    1.98337
 49 Ti   -0.00014   -0.00073   -3.00993
 50 Ti    0.00012    0.00219    3.23741
 51 O    -2.33852   -0.00035   -1.01722
 52 O     2.33825   -0.00031   -1.01713
 53 O    -0.00135    0.01592    0.69792
 54 O    -0.00039   -0.00039   -1.94667
 55 Ti    0.00561   -0.00928    2.37855
 56 Ti   -0.00528   -0.05423   -0.29924
 57 O    -0.70949    0.02989   -0.04062
 58 O     0.70262    0.02712   -0.05527
 59 O    -0.00857    0.04716   -1.24740
 60 O     0.00586   -0.00917   -0.00161
 61 Ti   -0.00343   -0.01372   -0.01838
 62 Ti   -0.00470    0.00607    0.00959
 63 O    -0.00179   -0.01399    0.00694
 64 O     0.00485    0.00340   -0.00454
 65 O     0.01274   -0.00820    0.00885
 66 O     0.00192    0.00042   -0.02993
 67 Ti   -0.00259    0.02040    0.03853
 68 Ti    0.01670   -0.05211    0.03608
 69 O     0.01546    0.03292   -0.05154
 70 O    -0.02279    0.04054   -0.09260
 71 O     0.00472   -0.03303   -0.02408
 72 N     0.04770   -0.02723   -0.00256
 73 N     0.01475   -0.09455    0.33030
 74 O     0.02239   -0.08917   -0.03321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.183015    3.164620   26.392597    ( 0.0000,  0.0000,  0.0000)
  73 N      3.649108    4.139654   26.149973    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207262    4.638381   23.615506    ( 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  13:01:49  -2.14   +inf  -616.592831    4      1      
iter:   2  13:04:57  -2.66  -3.30  -616.613549    3      1      
iter:   3  13:08:04  -2.96  -3.19  -616.598778    3      1      
iter:   4  13:11:10  -3.20  -3.76  -616.600070    3      1      
iter:   5  13:14:16  -3.34  -3.77  -616.599086    3      1      
iter:   6  13:17:22  -3.09  -3.88  -616.598578    4      1      
iter:   7  13:20:28  -3.58  -4.08  -616.598267    2      1      
iter:   8  13:23:34  -3.78  -4.07  -616.598532    2      1      
iter:   9  13:26:40  -3.55  -4.03  -616.599911    3      1      
iter:  10  13:29:46  -3.98  -4.02  -616.599449    3      1      
iter:  11  13:32:53  -4.29  -4.04  -616.599693    2      1      
iter:  12  13:36:00  -4.53  -4.10  -616.599525    3      1      
iter:  13  13:39:06  -4.39  -4.13  -616.598833    4      1      
iter:  14  13:42:12  -4.92  -4.13  -616.598895    3      1      
iter:  15  13:45:18  -3.81  -4.03  -616.599970    3      1      
iter:  16  13:48:24  -3.72  -3.99  -616.597952    4      1      
iter:  17  13:51:31  -4.60  -3.87  -616.598832    3      1      
iter:  18  13:54:37  -3.60  -4.19  -616.599138    3      1      
iter:  19  13:57:43  -3.91  -4.09  -616.599428    3      1      
iter:  20  14:00:49  -4.74  -4.11  -616.598853    3      1      
iter:  21  14:03:55  -5.27  -4.23  -616.598807    3      1      
iter:  22  14:07:01  -5.45  -4.20  -616.598793    3      1      
iter:  23  14:10:07  -3.88  -4.17  -616.599043    3      1      
iter:  24  14:13:13  -3.74  -4.01  -616.599085    3      1      
iter:  25  14:16:19  -4.40  -4.44  -616.598489    2      1      
iter:  26  14:19:25  -4.16  -4.33  -616.599087    3      1      
iter:  27  14:22:31  -5.19  -4.51  -616.598967    3      1      
iter:  28  14:25:38  -4.58  -4.55  -616.598837    3      1      
iter:  29  14:28:44  -5.58  -4.57  -616.598873    3      1      
iter:  30  14:31:50  -4.63  -4.65  -616.599156    3      1      
iter:  31  14:34:56  -4.65  -4.62  -616.598845    3      1      
iter:  32  14:38:00  -5.27  -4.87  -616.599109    3      1      
iter:  33  14:41:05  -5.18  -4.86  -616.599046    2      1      
iter:  34  14:44:10  -6.31  -4.88  -616.599032    2      1      
iter:  35  14:47:15  -6.07  -4.91  -616.598968    2      1      
iter:  36  14:50:19  -6.19  -5.11  -616.598968    2      1      
iter:  37  14:53:23  -5.37  -5.19  -616.598941    2      1      
iter:  38  14:56:28  -5.89  -5.15  -616.598988    2      1      
iter:  39  14:59:33  -6.28  -5.36  -616.599000    2      1      
iter:  40  15:02:37  -6.47  -5.37  -616.598925    2      1      
iter:  41  15:05:42  -7.04  -5.38  -616.598953    2      1      
iter:  42  15:08:46  -7.48  -5.49  -616.598950    2      1      

Converged after 42 iterations.

Dipole moment: (-48.235852, -51.083058, -0.949730) |e|*Ang

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

Kinetic:       +668.819815
Potential:     -828.049493
External:        +0.000000
XC:            -488.725654
Entropy (-ST):   -0.516370
Local:          +31.614566
--------------------------
Free energy:   -616.857135
Extrapolated:  -616.598950

Fermi level: -7.63232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80528    0.18875
  0   295     -7.67828    0.13620
  0   296     -7.50328    0.04795
  0   297     -6.48036    0.00000

  1   294     -7.78838    0.36731
  1   295     -7.75869    0.34652
  1   296     -7.56034    0.14552
  1   297     -6.25256    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98143
  1 Ti   -0.00010    0.00524   -3.01738
  2 Ti    0.00009   -0.00124    3.23733
  3 O    -2.33960   -0.00032   -1.01824
  4 O     2.33935   -0.00033   -1.01821
  5 O    -0.00015   -0.00496    0.67333
  6 O    -0.00034    0.00375   -1.94701
  7 Ti    0.00356    0.00227    2.35722
  8 Ti   -0.00214    0.08502   -0.26787
  9 O    -0.65938    0.00316   -0.08205
 10 O     0.65338    0.01002   -0.09341
 11 O    -0.01017    0.02170   -1.24320
 12 O     0.00026    0.00199    0.00398
 13 Ti   -0.00117   -0.00219   -0.01314
 14 Ti   -0.00082   -0.02401    0.02791
 15 O    -0.00252   -0.02551    0.00005
 16 O     0.00743   -0.01363   -0.01056
 17 O     0.01109    0.00252    0.01584
 18 O     0.01228   -0.01450   -0.01867
 19 Ti    0.00604   -0.00010    0.02391
 20 Ti   -0.01484    0.02461   -0.24808
 21 O    -0.04115    0.04291    0.06507
 22 O     0.04289    0.04449    0.04477
 23 O    -0.01215   -0.00095   -0.00562
 24 O     0.00001    0.00206    1.98072
 25 Ti    0.00001   -0.00673   -3.00376
 26 Ti    0.00010   -0.00027    3.23572
 27 O    -2.33897    0.00081   -1.01769
 28 O     2.33871    0.00085   -1.01772
 29 O    -0.00081    0.00864    0.68282
 30 O    -0.00033    0.00413   -1.94574
 31 Ti    0.00233    0.01302    2.37876
 32 Ti   -0.00420   -0.02417   -0.25313
 33 O    -0.70133    0.02508   -0.05203
 34 O     0.69787    0.02188   -0.05882
 35 O    -0.01113    0.03607   -1.23815
 36 O     0.00086   -0.01573    0.00476
 37 Ti    0.00163    0.00682   -0.01227
 38 Ti    0.00025   -0.00309    0.00272
 39 O     0.00719   -0.00210    0.00260
 40 O     0.00331    0.00093    0.00234
 41 O    -0.00358   -0.01331    0.00745
 42 O    -0.00148   -0.00292   -0.01377
 43 Ti    0.01379   -0.01032    0.01262
 44 Ti   -0.03519    0.12680   -0.27806
 45 O    -0.03797   -0.06999    0.11763
 46 O     0.04135   -0.07821    0.06500
 47 O    -0.01927    0.00487   -0.00411
 48 O     0.00006   -0.00051    1.98298
 49 Ti   -0.00014   -0.00073   -3.01028
 50 Ti    0.00012    0.00219    3.23688
 51 O    -2.33848   -0.00035   -1.01747
 52 O     2.33820   -0.00031   -1.01738
 53 O    -0.00135    0.01591    0.69792
 54 O    -0.00039   -0.00040   -1.94657
 55 Ti    0.00561   -0.00927    2.37845
 56 Ti   -0.00528   -0.05422   -0.29935
 57 O    -0.70953    0.02988   -0.04060
 58 O     0.70267    0.02710   -0.05524
 59 O    -0.00857    0.04713   -1.24740
 60 O     0.00586   -0.00917   -0.00138
 61 Ti   -0.00346   -0.01398   -0.01872
 62 Ti   -0.00474    0.00627    0.00837
 63 O    -0.00191   -0.01381    0.00703
 64 O     0.00499    0.00361   -0.00448
 65 O     0.01274   -0.00831    0.00913
 66 O     0.00193   -0.00003   -0.02904
 67 Ti   -0.00323    0.02029    0.03920
 68 Ti    0.01726   -0.05210    0.03798
 69 O     0.01861    0.03356   -0.06067
 70 O    -0.02581    0.04091   -0.09839
 71 O     0.00481   -0.03335   -0.02343
 72 N     0.16183    0.26737   -0.10377
 73 N    -0.09124   -0.39791    0.46000
 74 O     0.00929   -0.12453   -0.05700

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.167476    3.163024   26.396294    ( 0.0000,  0.0000,  0.0000)
  73 N      3.635221    4.129965   26.126454    ( 0.0000,  0.0000,  0.0000)
  74 O      3.208205    4.646526   23.614543    ( 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  15:16:30  -2.43   +inf  -616.586005    4      1      
iter:   2  15:19:36  -2.95  -3.69  -616.583091    3      1      
iter:   3  15:22:42  -3.24  -3.50  -616.587888    3      1      
iter:   4  15:25:49  -3.47  -3.94  -616.588262    2      1      
iter:   5  15:28:55  -3.68  -3.97  -616.588959    2      1      
iter:   6  15:32:02  -3.86  -3.93  -616.589353    2      1      
iter:   7  15:35:08  -3.86  -3.89  -616.588821    3      1      
iter:   8  15:38:14  -2.92  -4.01  -616.596358    3      1      
iter:   9  15:41:20  -3.04  -3.66  -616.586807    4      1      
iter:  10  15:44:27  -2.45  -4.08  -616.590800    3      1      
iter:  11  15:47:34  -3.60  -3.96  -616.588767    3      1      
iter:  12  15:50:41  -3.85  -4.07  -616.589122    2      1      
iter:  13  15:53:48  -4.45  -4.04  -616.589215    3      1      
iter:  14  15:56:55  -4.72  -4.07  -616.588314    3      1      
iter:  15  16:00:01  -5.13  -4.31  -616.588626    2      1      
iter:  16  16:03:07  -4.62  -4.25  -616.588476    2      1      
iter:  17  16:06:14  -4.59  -4.32  -616.587875    3      1      
iter:  18  16:09:21  -4.18  -4.46  -616.587764    2      1      
iter:  19  16:12:27  -5.16  -4.45  -616.587920    3      1      
iter:  20  16:15:34  -5.51  -4.75  -616.588045    2      1      
iter:  21  16:18:41  -4.92  -4.82  -616.587876    2      1      
iter:  22  16:21:47  -5.61  -4.76  -616.587987    2      1      
iter:  23  16:24:52  -6.31  -4.91  -616.587981    2      1      
iter:  24  16:27:58  -6.51  -4.94  -616.587982    2      1      
iter:  25  16:31:03  -6.57  -4.94  -616.587981    2      1      
iter:  26  16:34:09  -6.72  -4.85  -616.588070    2      1      
iter:  27  16:37:16  -6.77  -5.07  -616.587904    2      1      
iter:  28  16:40:23  -5.64  -4.91  -616.588066    2      1      
iter:  29  16:43:29  -6.27  -5.11  -616.588039    2      1      
iter:  30  16:46:36  -5.46  -5.20  -616.588051    2      1      
iter:  31  16:49:41  -6.37  -5.07  -616.588047    2      1      
iter:  32  16:52:45  -6.85  -5.29  -616.588017    2      1      
iter:  33  16:55:49  -7.41  -5.27  -616.587998    2      1      

Converged after 33 iterations.

Dipole moment: (-48.235424, -51.082969, -0.948872) |e|*Ang

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

Kinetic:       +668.924381
Potential:     -828.120882
External:        +0.000000
XC:            -488.747220
Entropy (-ST):   -0.516549
Local:          +31.613998
--------------------------
Free energy:   -616.846272
Extrapolated:  -616.587998

Fermi level: -7.63181

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80466    0.18872
  0   295     -7.67795    0.13630
  0   296     -7.50283    0.04798
  0   297     -6.47972    0.00000

  1   294     -7.78811    0.36746
  1   295     -7.75820    0.34653
  1   296     -7.55990    0.14559
  1   297     -6.25192    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98086
  1 Ti   -0.00010    0.00522   -3.01765
  2 Ti    0.00009   -0.00124    3.23672
  3 O    -2.33955   -0.00032   -1.01856
  4 O     2.33930   -0.00033   -1.01853
  5 O    -0.00015   -0.00496    0.67329
  6 O    -0.00034    0.00374   -1.94690
  7 Ti    0.00356    0.00218    2.35712
  8 Ti   -0.00214    0.08506   -0.26811
  9 O    -0.65939    0.00315   -0.08204
 10 O     0.65339    0.01002   -0.09341
 11 O    -0.01018    0.02171   -1.24321
 12 O     0.00026    0.00197    0.00405
 13 Ti   -0.00115   -0.00178   -0.01316
 14 Ti   -0.00082   -0.02376    0.02870
 15 O    -0.00254   -0.02572    0.00023
 16 O     0.00746   -0.01385   -0.01039
 17 O     0.01113    0.00257    0.01591
 18 O     0.01222   -0.01456   -0.01836
 19 Ti    0.00591    0.00128    0.02405
 20 Ti   -0.01555    0.02482   -0.24932
 21 O    -0.04121    0.04309    0.06570
 22 O     0.04289    0.04473    0.04540
 23 O    -0.01225   -0.00124   -0.00451
 24 O     0.00001    0.00206    1.98015
 25 Ti    0.00001   -0.00673   -3.00404
 26 Ti    0.00010   -0.00026    3.23513
 27 O    -2.33892    0.00081   -1.01802
 28 O     2.33866    0.00085   -1.01804
 29 O    -0.00080    0.00864    0.68278
 30 O    -0.00033    0.00413   -1.94561
 31 Ti    0.00233    0.01311    2.37871
 32 Ti   -0.00420   -0.02416   -0.25338
 33 O    -0.70134    0.02509   -0.05201
 34 O     0.69788    0.02189   -0.05879
 35 O    -0.01114    0.03606   -1.23811
 36 O     0.00087   -0.01563    0.00485
 37 Ti    0.00156    0.00658   -0.01186
 38 Ti    0.00026   -0.00353    0.00250
 39 O     0.00720   -0.00194    0.00283
 40 O     0.00332    0.00108    0.00256
 41 O    -0.00354   -0.01309    0.00794
 42 O    -0.00147   -0.00259   -0.01328
 43 Ti    0.01452   -0.01192    0.01127
 44 Ti   -0.03252    0.13520   -0.29426
 45 O    -0.03891   -0.06973    0.12209
 46 O     0.04248   -0.07855    0.07031
 47 O    -0.01864    0.00420   -0.00400
 48 O     0.00006   -0.00051    1.98242
 49 Ti   -0.00014   -0.00071   -3.01053
 50 Ti    0.00012    0.00217    3.23629
 51 O    -2.33843   -0.00035   -1.01779
 52 O     2.33815   -0.00031   -1.01770
 53 O    -0.00135    0.01591    0.69790
 54 O    -0.00039   -0.00040   -1.94645
 55 Ti    0.00561   -0.00927    2.37838
 56 Ti   -0.00528   -0.05426   -0.29966
 57 O    -0.70954    0.02987   -0.04057
 58 O     0.70268    0.02710   -0.05522
 59 O    -0.00857    0.04712   -1.24738
 60 O     0.00586   -0.00917   -0.00132
 61 Ti   -0.00346   -0.01434   -0.01889
 62 Ti   -0.00477    0.00647    0.00744
 63 O    -0.00198   -0.01374    0.00722
 64 O     0.00505    0.00369   -0.00432
 65 O     0.01274   -0.00833    0.00944
 66 O     0.00194   -0.00033   -0.02823
 67 Ti   -0.00387    0.02057    0.03812
 68 Ti    0.01795   -0.05197    0.03909
 69 O     0.02136    0.03461   -0.06768
 70 O    -0.02861    0.04171   -0.10390
 71 O     0.00494   -0.03288   -0.02304
 72 N     0.09481    0.24413   -0.11183
 73 N    -0.07905   -0.33261    0.51751
 74 O    -0.00606   -0.12809   -0.06890

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.143347    3.164203   26.398084    ( 0.0000,  0.0000,  0.0000)
  73 N      3.621315    4.113884   26.094786    ( 0.0000,  0.0000,  0.0000)
  74 O      3.207834    4.656931   23.612485    ( 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  17:03:32  -2.15   +inf  -616.582302    3      1      
iter:   2  17:06:40  -2.64  -3.12  -616.578488    3      1      
iter:   3  17:09:47  -2.94  -2.90  -616.575461    2      1      
iter:   4  17:12:54  -3.18  -3.56  -616.572286    3      1      
iter:   5  17:16:02  -3.34  -3.79  -616.571113    3      1      
iter:   6  17:19:09  -3.19  -3.85  -616.574440    3      1      
iter:   7  17:22:15  -3.49  -3.85  -616.573433    3      1      
iter:   8  17:25:21  -3.66  -4.03  -616.572610    3      1      
iter:   9  17:28:27  -3.95  -4.12  -616.571457    2      1      
iter:  10  17:31:34  -4.10  -4.01  -616.571794    2      1      
iter:  11  17:34:40  -4.25  -4.20  -616.571843    2      1      
iter:  12  17:37:46  -4.46  -4.18  -616.572036    2      1      
iter:  13  17:40:52  -4.66  -4.17  -616.572451    2      1      
iter:  14  17:43:58  -4.74  -4.31  -616.572276    2      1      
iter:  15  17:47:04  -4.27  -4.26  -616.571813    3      1      
iter:  16  17:50:09  -4.33  -4.12  -616.574100    2      1      
iter:  17  17:53:18  -4.75  -4.04  -616.573105    2      1      
iter:  18  17:56:25  -4.41  -4.27  -616.573200    3      1      
iter:  19  17:59:32  -4.78  -4.23  -616.572724    3      1      
iter:  20  18:02:38  -4.17  -4.47  -616.572391    3      1      
iter:  21  18:05:44  -5.00  -4.46  -616.572528    2      1      
iter:  22  18:08:50  -5.65  -4.55  -616.572817    2      1      
iter:  23  18:11:57  -6.14  -4.53  -616.572797    2      1      
iter:  24  18:15:03  -5.35  -4.54  -616.572800    2      1      
iter:  25  18:18:09  -5.13  -4.42  -616.572296    3      1      
iter:  26  18:21:15  -4.80  -4.57  -616.572615    2      1      
iter:  27  18:24:21  -5.21  -4.57  -616.572484    2      1      
iter:  28  18:27:27  -5.57  -4.46  -616.572478    2      1      
iter:  29  18:30:34  -5.26  -4.73  -616.572478    2      1      
iter:  30  18:33:47  -5.82  -4.86  -616.572652    2      1      
iter:  31  18:36:50  -6.21  -4.86  -616.572448    2      1      
iter:  32  18:39:55  -6.56  -4.89  -616.572503    2      1      
iter:  33  18:42:59  -5.74  -5.15  -616.572598    2      1      
iter:  34  18:46:03  -6.61  -5.00  -616.572584    2      1      
iter:  35  18:49:07  -5.81  -5.04  -616.572607    2      1      
iter:  36  18:52:11  -6.33  -5.15  -616.572498    2      1      
iter:  37  18:55:16  -6.78  -5.20  -616.572538    2      1      
iter:  38  18:58:19  -6.24  -5.39  -616.572547    2      1      
iter:  39  19:01:23  -7.22  -5.34  -616.572534    2      1      
iter:  40  19:04:26  -7.55  -5.61  -616.572526    2      1      

Converged after 40 iterations.

Dipole moment: (-48.234444, -51.083096, -0.947864) |e|*Ang

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

Kinetic:       +669.428981
Potential:     -828.510741
External:        +0.000000
XC:            -488.847462
Entropy (-ST):   -0.516550
Local:          +31.614971
--------------------------
Free energy:   -616.830801
Extrapolated:  -616.572526

Fermi level: -7.63059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80361    0.18876
  0   295     -7.67675    0.13631
  0   296     -7.50155    0.04795
  0   297     -6.47872    0.00000

  1   294     -7.78719    0.36765
  1   295     -7.75680    0.34640
  1   296     -7.55860    0.14552
  1   297     -6.25092    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98129
  1 Ti   -0.00010    0.00523   -3.01751
  2 Ti    0.00008   -0.00123    3.23735
  3 O    -2.33968   -0.00032   -1.01810
  4 O     2.33942   -0.00033   -1.01806
  5 O    -0.00015   -0.00495    0.67342
  6 O    -0.00034    0.00375   -1.94685
  7 Ti    0.00356    0.00226    2.35753
  8 Ti   -0.00214    0.08503   -0.26773
  9 O    -0.65938    0.00318   -0.08191
 10 O     0.65338    0.01004   -0.09327
 11 O    -0.01018    0.02167   -1.24315
 12 O     0.00027    0.00196    0.00397
 13 Ti   -0.00116   -0.00166   -0.01292
 14 Ti   -0.00079   -0.02393    0.02914
 15 O    -0.00266   -0.02616    0.00022
 16 O     0.00758   -0.01431   -0.01040
 17 O     0.01122    0.00229    0.01574
 18 O     0.01212   -0.01487   -0.01887
 19 Ti    0.00586    0.00145    0.02232
 20 Ti   -0.01678    0.02509   -0.25282
 21 O    -0.04084    0.04318    0.06556
 22 O     0.04249    0.04491    0.04530
 23 O    -0.01257   -0.00161   -0.00430
 24 O     0.00001    0.00205    1.98060
 25 Ti    0.00001   -0.00673   -3.00388
 26 Ti    0.00010   -0.00027    3.23575
 27 O    -2.33904    0.00081   -1.01754
 28 O     2.33878    0.00085   -1.01757
 29 O    -0.00080    0.00863    0.68293
 30 O    -0.00033    0.00413   -1.94558
 31 Ti    0.00232    0.01305    2.37904
 32 Ti   -0.00420   -0.02417   -0.25304
 33 O    -0.70131    0.02507   -0.05190
 34 O     0.69784    0.02188   -0.05868
 35 O    -0.01114    0.03608   -1.23805
 36 O     0.00088   -0.01555    0.00473
 37 Ti    0.00147    0.00632   -0.01171
 38 Ti    0.00026   -0.00362    0.00188
 39 O     0.00710   -0.00173    0.00262
 40 O     0.00341    0.00131    0.00235
 41 O    -0.00352   -0.01235    0.00719
 42 O    -0.00152   -0.00220   -0.01304
 43 Ti    0.01554   -0.01256    0.00915
 44 Ti   -0.02919    0.14808   -0.33606
 45 O    -0.03802   -0.07115    0.12764
 46 O     0.04195   -0.08128    0.07515
 47 O    -0.01878    0.00418   -0.00309
 48 O     0.00006   -0.00052    1.98284
 49 Ti   -0.00014   -0.00071   -3.01040
 50 Ti    0.00012    0.00218    3.23690
 51 O    -2.33855   -0.00035   -1.01732
 52 O     2.33828   -0.00031   -1.01724
 53 O    -0.00135    0.01591    0.69802
 54 O    -0.00039   -0.00040   -1.94642
 55 Ti    0.00561   -0.00929    2.37871
 56 Ti   -0.00528   -0.05421   -0.29927
 57 O    -0.70955    0.02986   -0.04048
 58 O     0.70268    0.02708   -0.05512
 59 O    -0.00858    0.04714   -1.24730
 60 O     0.00586   -0.00917   -0.00129
 61 Ti   -0.00344   -0.01442   -0.01878
 62 Ti   -0.00478    0.00678    0.00653
 63 O    -0.00218   -0.01349    0.00729
 64 O     0.00522    0.00393   -0.00430
 65 O     0.01270   -0.00841    0.00896
 66 O     0.00204   -0.00048   -0.02758
 67 Ti   -0.00506    0.02089    0.03774
 68 Ti    0.01903   -0.05397    0.04015
 69 O     0.02593    0.03798   -0.07617
 70 O    -0.03361    0.04495   -0.11193
 71 O     0.00520   -0.03327   -0.02295
 72 N    -0.01501   -0.05900   -0.02391
 73 N     0.11814   -0.08800    0.48982
 74 O     0.00605   -0.11018   -0.05769

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.127819    3.165878   26.397887    ( 0.0000,  0.0000,  0.0000)
  73 N      3.626255    4.101891   26.074369    ( 0.0000,  0.0000,  0.0000)
  74 O      3.206170    4.663386   23.611750    ( 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  19:12:09  -2.42   +inf  -616.563602    5      1      
iter:   2  19:15:16  -2.87  -3.16  -616.593787    3      1      
iter:   3  19:18:23  -3.17  -3.05  -616.562960    4      1      
iter:   4  19:21:29  -3.38  -3.82  -616.562925    3      1      
iter:   5  19:24:36  -3.45  -3.87  -616.564674    3      1      
iter:   6  19:27:42  -3.50  -3.83  -616.561161    4      1      
iter:   7  19:30:49  -3.72  -4.03  -616.562669    3      1      
iter:   8  19:33:55  -3.95  -4.16  -616.562388    3      1      
iter:   9  19:37:01  -4.17  -4.32  -616.562623    3      1      
iter:  10  19:40:08  -4.40  -4.32  -616.562336    2      1      
iter:  11  19:43:14  -4.54  -4.45  -616.562574    3      1      
iter:  12  19:46:21  -4.59  -4.46  -616.562403    3      1      
iter:  13  19:49:27  -4.91  -4.61  -616.562581    3      1      
iter:  14  19:52:34  -5.19  -4.62  -616.562618    3      1      
iter:  15  19:55:40  -5.41  -4.56  -616.562628    3      1      
iter:  16  19:58:47  -5.83  -4.59  -616.562428    2      1      
iter:  17  20:01:53  -5.89  -4.75  -616.562649    3      1      
iter:  18  20:04:59  -6.10  -4.80  -616.562434    2      1      
iter:  19  20:08:05  -6.53  -5.19  -616.562469    2      1      
iter:  20  20:11:11  -6.74  -5.25  -616.562461    2      1      
iter:  21  20:14:18  -6.98  -5.27  -616.562449    2      1      
iter:  22  20:17:24  -7.14  -5.30  -616.562460    2      1      
iter:  23  20:20:30  -7.32  -5.38  -616.562466    2      1      
iter:  24  20:23:36  -7.38  -5.43  -616.562459    2      1      
iter:  25  20:26:42  -7.59  -5.53  -616.562496    3      1      

Converged after 25 iterations.

Dipole moment: (-48.233504, -51.083288, -0.947346) |e|*Ang

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

Kinetic:       +668.979920
Potential:     -828.142994
External:        +0.000000
XC:            -488.756405
Entropy (-ST):   -0.516595
Local:          +31.615281
--------------------------
Free energy:   -616.820794
Extrapolated:  -616.562496

Fermi level: -7.62993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80306    0.18879
  0   295     -7.67627    0.13640
  0   296     -7.50098    0.04799
  0   297     -6.47811    0.00000

  1   294     -7.78677    0.36780
  1   295     -7.75613    0.34639
  1   296     -7.55802    0.14559
  1   297     -6.25031    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98194
  1 Ti   -0.00010    0.00522   -3.01708
  2 Ti    0.00008   -0.00124    3.23767
  3 O    -2.33971   -0.00032   -1.01815
  4 O     2.33946   -0.00033   -1.01812
  5 O    -0.00015   -0.00495    0.67342
  6 O    -0.00034    0.00375   -1.94701
  7 Ti    0.00357    0.00220    2.35725
  8 Ti   -0.00214    0.08501   -0.26797
  9 O    -0.65942    0.00318   -0.08208
 10 O     0.65341    0.01004   -0.09345
 11 O    -0.01018    0.02167   -1.24328
 12 O     0.00027    0.00197    0.00411
 13 Ti   -0.00119   -0.00135   -0.01307
 14 Ti   -0.00076   -0.02366    0.02982
 15 O    -0.00262   -0.02631    0.00030
 16 O     0.00755   -0.01449   -0.01030
 17 O     0.01129    0.00234    0.01618
 18 O     0.01204   -0.01486   -0.01859
 19 Ti    0.00587    0.00252    0.02170
 20 Ti   -0.01793    0.02459   -0.25465
 21 O    -0.04093    0.04322    0.06595
 22 O     0.04262    0.04506    0.04571
 23 O    -0.01277   -0.00174   -0.00464
 24 O     0.00001    0.00205    1.98125
 25 Ti    0.00000   -0.00674   -3.00348
 26 Ti    0.00010   -0.00027    3.23606
 27 O    -2.33908    0.00081   -1.01760
 28 O     2.33882    0.00085   -1.01763
 29 O    -0.00080    0.00863    0.68294
 30 O    -0.00033    0.00412   -1.94574
 31 Ti    0.00232    0.01302    2.37876
 32 Ti   -0.00420   -0.02417   -0.25331
 33 O    -0.70135    0.02507   -0.05208
 34 O     0.69788    0.02188   -0.05886
 35 O    -0.01114    0.03608   -1.23819
 36 O     0.00089   -0.01547    0.00490
 37 Ti    0.00140    0.00606   -0.01161
 38 Ti    0.00026   -0.00403    0.00199
 39 O     0.00718   -0.00164    0.00277
 40 O     0.00332    0.00143    0.00251
 41 O    -0.00356   -0.01210    0.00775
 42 O    -0.00151   -0.00204   -0.01250
 43 Ti    0.01669   -0.01369    0.00792
 44 Ti   -0.02909    0.15676   -0.34632
 45 O    -0.03885   -0.07004    0.13274
 46 O     0.04286   -0.08134    0.07839
 47 O    -0.01930    0.00425   -0.00326
 48 O     0.00006   -0.00053    1.98348
 49 Ti   -0.00014   -0.00070   -3.00999
 50 Ti    0.00012    0.00219    3.23723
 51 O    -2.33858   -0.00035   -1.01739
 52 O     2.33831   -0.00031   -1.01730
 53 O    -0.00135    0.01591    0.69803
 54 O    -0.00039   -0.00040   -1.94658
 55 Ti    0.00561   -0.00920    2.37840
 56 Ti   -0.00528   -0.05418   -0.29956
 57 O    -0.70959    0.02987   -0.04067
 58 O     0.70273    0.02709   -0.05531
 59 O    -0.00858    0.04714   -1.24746
 60 O     0.00586   -0.00918   -0.00117
 61 Ti   -0.00340   -0.01463   -0.01910
 62 Ti   -0.00478    0.00694    0.00579
 63 O    -0.00217   -0.01341    0.00741
 64 O     0.00518    0.00400   -0.00421
 65 O     0.01265   -0.00843    0.00930
 66 O     0.00214   -0.00068   -0.02682
 67 Ti   -0.00615    0.02087    0.03756
 68 Ti    0.02018   -0.05367    0.04094
 69 O     0.02716    0.03835   -0.07958
 70 O    -0.03536    0.04506   -0.11599
 71 O     0.00548   -0.03352   -0.02311
 72 N     0.16407    0.30092   -0.16324
 73 N    -0.07454   -0.41822    0.61088
 74 O    -0.00044   -0.09206   -0.06032

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.100619    3.171039   26.395088    ( 0.0000,  0.0000,  0.0000)
  73 N      3.629912    4.079965   26.041114    ( 0.0000,  0.0000,  0.0000)
  74 O      3.202947    4.673646   23.609750    ( 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  20:45:41  -2.03   +inf  -616.531816    4      1      
iter:   2  20:48:47  -2.50  -3.45  -616.547962    3      1      
iter:   3  20:51:53  -2.78  -3.37  -616.543031    3      1      
iter:   4  20:54:59  -2.99  -3.79  -616.545097    3      1      
iter:   5  20:58:06  -3.10  -3.80  -616.544019    3      1      
iter:   6  21:01:13  -3.03  -3.88  -616.544944    4      1      
iter:   7  21:04:19  -3.35  -4.15  -616.545444    3      1      
iter:   8  21:07:25  -3.51  -4.15  -616.545660    3      1      
iter:   9  21:10:31  -3.72  -4.09  -616.545823    3      1      
iter:  10  21:13:37  -3.86  -4.30  -616.545816    3      1      
iter:  11  21:16:43  -3.95  -4.25  -616.546149    3      1      
iter:  12  21:19:49  -4.20  -4.28  -616.546669    3      1      
iter:  13  21:22:55  -4.29  -4.20  -616.547829    3      1      
iter:  14  21:26:01  -4.58  -3.95  -616.546894    3      1      
iter:  15  21:29:07  -4.97  -4.19  -616.546837    3      1      
iter:  16  21:32:13  -4.77  -4.26  -616.546442    3      1      
iter:  17  21:35:20  -5.26  -4.50  -616.546408    2      1      
iter:  18  21:38:26  -5.34  -4.56  -616.546279    3      1      
iter:  19  21:41:32  -6.04  -4.74  -616.546241    2      1      
iter:  20  21:44:38  -6.54  -4.70  -616.546244    2      1      
iter:  21  21:47:43  -5.87  -4.70  -616.546298    2      1      
iter:  22  21:50:50  -5.36  -4.71  -616.546459    2      1      
iter:  23  21:53:56  -6.34  -4.77  -616.546471    2      1      
iter:  24  21:57:02  -6.72  -4.76  -616.546632    2      1      
iter:  25  22:00:08  -5.92  -4.65  -616.546336    3      1      
iter:  26  22:03:13  -5.37  -4.96  -616.546330    2      1      
iter:  27  22:06:21  -6.30  -5.00  -616.546322    3      1      
iter:  28  22:09:28  -6.41  -5.11  -616.546362    2      1      
iter:  29  22:12:36  -5.90  -5.27  -616.546373    2      1      
iter:  30  22:15:43  -6.66  -5.34  -616.546409    2      1      
iter:  31  22:18:51  -6.52  -5.36  -616.546399    2      1      
iter:  32  22:21:58  -7.69  -5.37  -616.546416    2      1      

Converged after 32 iterations.

Dipole moment: (-48.231742, -51.084177, -0.944429) |e|*Ang

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

Kinetic:       +668.968072
Potential:     -828.120160
External:        +0.000000
XC:            -488.752964
Entropy (-ST):   -0.516631
Local:          +31.616950
--------------------------
Free energy:   -616.804732
Extrapolated:  -616.546416

Fermi level: -7.62719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.80036    0.18881
  0   295     -7.67366    0.13648
  0   296     -7.49828    0.04800
  0   297     -6.47542    0.00000

  1   294     -7.78437    0.36802
  1   295     -7.75328    0.34631
  1   296     -7.55530    0.14562
  1   297     -6.24762    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98183
  1 Ti   -0.00010    0.00522   -3.01724
  2 Ti    0.00008   -0.00124    3.23772
  3 O    -2.33973   -0.00032   -1.01814
  4 O     2.33948   -0.00033   -1.01811
  5 O    -0.00015   -0.00495    0.67339
  6 O    -0.00034    0.00376   -1.94705
  7 Ti    0.00357    0.00214    2.35741
  8 Ti   -0.00214    0.08500   -0.26793
  9 O    -0.65944    0.00318   -0.08206
 10 O     0.65344    0.01004   -0.09342
 11 O    -0.01018    0.02167   -1.24322
 12 O     0.00028    0.00199    0.00412
 13 Ti   -0.00125   -0.00124   -0.01317
 14 Ti   -0.00070   -0.02351    0.03026
 15 O    -0.00267   -0.02671    0.00028
 16 O     0.00762   -0.01492   -0.01028
 17 O     0.01140    0.00231    0.01651
 18 O     0.01190   -0.01501   -0.01884
 19 Ti    0.00588    0.00313    0.02111
 20 Ti   -0.01999    0.02453   -0.25765
 21 O    -0.04094    0.04328    0.06638
 22 O     0.04272    0.04530    0.04613
 23 O    -0.01317   -0.00219   -0.00314
 24 O     0.00001    0.00205    1.98114
 25 Ti    0.00000   -0.00674   -3.00364
 26 Ti    0.00010   -0.00027    3.23612
 27 O    -2.33910    0.00081   -1.01759
 28 O     2.33883    0.00085   -1.01762
 29 O    -0.00079    0.00862    0.68290
 30 O    -0.00033    0.00412   -1.94577
 31 Ti    0.00232    0.01306    2.37891
 32 Ti   -0.00420   -0.02412   -0.25325
 33 O    -0.70136    0.02507   -0.05205
 34 O     0.69790    0.02189   -0.05882
 35 O    -0.01113    0.03612   -1.23811
 36 O     0.00091   -0.01535    0.00500
 37 Ti    0.00130    0.00602   -0.01149
 38 Ti    0.00026   -0.00412    0.00161
 39 O     0.00716   -0.00140    0.00276
 40 O     0.00333    0.00171    0.00250
 41 O    -0.00363   -0.01154    0.00805
 42 O    -0.00148   -0.00163   -0.01209
 43 Ti    0.01872   -0.01407    0.00680
 44 Ti   -0.02822    0.16764   -0.38557
 45 O    -0.03934   -0.06962    0.14039
 46 O     0.04343   -0.08304    0.08232
 47 O    -0.02036    0.00400   -0.00193
 48 O     0.00006   -0.00053    1.98338
 49 Ti   -0.00015   -0.00069   -3.01014
 50 Ti    0.00012    0.00219    3.23729
 51 O    -2.33860   -0.00035   -1.01737
 52 O     2.33833   -0.00031   -1.01729
 53 O    -0.00135    0.01591    0.69800
 54 O    -0.00039   -0.00040   -1.94662
 55 Ti    0.00561   -0.00918    2.37862
 56 Ti   -0.00528   -0.05422   -0.29948
 57 O    -0.70963    0.02986   -0.04061
 58 O     0.70277    0.02708   -0.05524
 59 O    -0.00858    0.04711   -1.24739
 60 O     0.00586   -0.00922   -0.00108
 61 Ti   -0.00333   -0.01491   -0.01921
 62 Ti   -0.00478    0.00694    0.00471
 63 O    -0.00233   -0.01325    0.00753
 64 O     0.00529    0.00413   -0.00414
 65 O     0.01255   -0.00859    0.00937
 66 O     0.00234   -0.00098   -0.02611
 67 Ti   -0.00822    0.02061    0.03741
 68 Ti    0.02236   -0.05463    0.04173
 69 O     0.03044    0.04063   -0.08659
 70 O    -0.03969    0.04686   -0.12462
 71 O     0.00597   -0.03361   -0.02181
 72 N     0.24309    0.39733   -0.20130
 73 N    -0.15958   -0.51872    0.67133
 74 O    -0.02687   -0.07468   -0.03350

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.089311    3.172574   26.391871    ( 0.0000,  0.0000,  0.0000)
  73 N      3.643133    4.062217   26.021282    ( 0.0000,  0.0000,  0.0000)
  74 O      3.198058    4.683132   23.611395    ( 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  22:39:57  -2.33   +inf  -616.537167    4      1      
iter:   2  22:43:04  -2.77  -3.08  -616.581956    3      1      
iter:   3  22:46:10  -3.08  -2.96  -616.537119    4      1      
iter:   4  22:49:16  -3.27  -3.75  -616.534069    3      1      
iter:   5  22:52:22  -3.47  -3.79  -616.539999    3      1      
iter:   6  22:55:28  -3.54  -3.70  -616.538799    3      1      
iter:   7  22:58:35  -3.51  -3.82  -616.537096    4      1      
iter:   8  23:01:41  -3.80  -4.07  -616.536140    3      1      
iter:   9  23:04:47  -4.08  -4.26  -616.536318    3      1      
iter:  10  23:07:55  -4.07  -4.30  -616.536417    3      1      
iter:  11  23:11:02  -4.33  -4.15  -616.536772    2      1      
iter:  12  23:14:10  -4.46  -4.44  -616.536697    3      1      
iter:  13  23:17:17  -4.69  -4.52  -616.536541    2      1      
iter:  14  23:20:24  -4.90  -4.52  -616.536859    3      1      
iter:  15  23:23:31  -5.08  -4.41  -616.536554    3      1      
iter:  16  23:26:39  -5.48  -4.46  -616.536982    2      1      
iter:  17  23:29:46  -5.72  -4.42  -616.536763    3      1      
iter:  18  23:32:53  -5.91  -4.50  -616.536757    3      1      
iter:  19  23:36:00  -5.66  -4.61  -616.536453    3      1      
iter:  20  23:39:07  -5.75  -4.53  -616.536482    3      1      
iter:  21  23:42:14  -5.26  -4.74  -616.536803    2      1      
iter:  22  23:45:21  -6.27  -4.81  -616.536660    3      1      
iter:  23  23:48:28  -6.63  -5.03  -616.536746    2      1      
iter:  24  23:51:34  -7.05  -5.08  -616.536695    2      1      
iter:  25  23:54:41  -6.72  -5.22  -616.536686    2      1      
iter:  26  23:57:48  -7.01  -5.26  -616.536699    2      1      
iter:  27  00:00:55  -6.55  -5.37  -616.536653    2      1      
iter:  28  00:04:02  -7.12  -5.31  -616.536664    2      1      
iter:  29  00:07:08  -7.62  -5.47  -616.536664    2      1      

Converged after 29 iterations.

Dipole moment: (-48.230228, -51.085199, -0.940937) |e|*Ang

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

Kinetic:       +668.506884
Potential:     -827.746789
External:        +0.000000
XC:            -488.658082
Entropy (-ST):   -0.516974
Local:          +31.619810
--------------------------
Free energy:   -616.795151
Extrapolated:  -616.536664

Fermi level: -7.62412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79720    0.18878
  0   295     -7.67173    0.13707
  0   296     -7.49586    0.04825
  0   297     -6.47230    0.00000

  1   294     -7.78217    0.36857
  1   295     -7.75058    0.34659
  1   296     -7.55289    0.14626
  1   297     -6.24450    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98139
  1 Ti   -0.00010    0.00522   -3.01746
  2 Ti    0.00008   -0.00124    3.23748
  3 O    -2.33972   -0.00032   -1.01838
  4 O     2.33947   -0.00033   -1.01835
  5 O    -0.00015   -0.00494    0.67351
  6 O    -0.00034    0.00376   -1.94696
  7 Ti    0.00358    0.00211    2.35749
  8 Ti   -0.00215    0.08498   -0.26833
  9 O    -0.65948    0.00319   -0.08201
 10 O     0.65348    0.01005   -0.09337
 11 O    -0.01018    0.02167   -1.24321
 12 O     0.00028    0.00194    0.00474
 13 Ti   -0.00134   -0.00097   -0.01457
 14 Ti   -0.00062   -0.02337    0.02996
 15 O    -0.00255   -0.02701    0.00029
 16 O     0.00751   -0.01527   -0.01021
 17 O     0.01149    0.00254    0.01883
 18 O     0.01180   -0.01473   -0.01770
 19 Ti    0.00596    0.00408    0.02122
 20 Ti   -0.02191    0.01782   -0.26238
 21 O    -0.04254    0.04309    0.06608
 22 O     0.04447    0.04541    0.04583
 23 O    -0.01351   -0.00129   -0.00399
 24 O     0.00001    0.00205    1.98069
 25 Ti    0.00000   -0.00674   -3.00387
 26 Ti    0.00010   -0.00027    3.23587
 27 O    -2.33909    0.00081   -1.01783
 28 O     2.33883    0.00085   -1.01786
 29 O    -0.00079    0.00862    0.68307
 30 O    -0.00033    0.00411   -1.94568
 31 Ti    0.00232    0.01307    2.37900
 32 Ti   -0.00420   -0.02411   -0.25376
 33 O    -0.70139    0.02508   -0.05199
 34 O     0.69793    0.02189   -0.05877
 35 O    -0.01112    0.03613   -1.23806
 36 O     0.00091   -0.01525    0.00602
 37 Ti    0.00122    0.00530   -0.01344
 38 Ti    0.00024   -0.00437    0.00060
 39 O     0.00742   -0.00131    0.00265
 40 O     0.00306    0.00186    0.00242
 41 O    -0.00374   -0.01110    0.01096
 42 O    -0.00141   -0.00131   -0.01065
 43 Ti    0.02075   -0.01650    0.00599
 44 Ti   -0.03323    0.18569   -0.32068
 45 O    -0.04595   -0.06029    0.15063
 46 O     0.05006   -0.07548    0.08776
 47 O    -0.02199    0.00384   -0.00200
 48 O     0.00006   -0.00052    1.98294
 49 Ti   -0.00015   -0.00068   -3.01037
 50 Ti    0.00012    0.00219    3.23705
 51 O    -2.33859   -0.00035   -1.01761
 52 O     2.33832   -0.00031   -1.01753
 53 O    -0.00134    0.01590    0.69812
 54 O    -0.00040   -0.00040   -1.94653
 55 Ti    0.00562   -0.00917    2.37871
 56 Ti   -0.00529   -0.05420   -0.29990
 57 O    -0.70967    0.02984   -0.04055
 58 O     0.70282    0.02706   -0.05518
 59 O    -0.00858    0.04710   -1.24736
 60 O     0.00586   -0.00921   -0.00037
 61 Ti   -0.00320   -0.01467   -0.02160
 62 Ti   -0.00479    0.00712    0.00281
 63 O    -0.00216   -0.01305    0.00756
 64 O     0.00507    0.00430   -0.00416
 65 O     0.01240   -0.00891    0.01192
 66 O     0.00261   -0.00179   -0.02410
 67 Ti   -0.01060    0.02229    0.03754
 68 Ti    0.02497   -0.04798    0.04006
 69 O     0.02658    0.03335   -0.08820
 70 O    -0.03721    0.03873   -0.12912
 71 O     0.00649   -0.03503   -0.02309
 72 N     0.39178    0.57863   -0.31107
 73 N    -0.27608   -0.69100    0.74125
 74 O    -0.03213   -0.10614   -0.10924

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.071914    3.178195   26.386098    ( 0.0000,  0.0000,  0.0000)
  73 N      3.649782    4.043202   26.001041    ( 0.0000,  0.0000,  0.0000)
  74 O      3.193408    4.689748   23.610043    ( 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  00:34:17  -2.31   +inf  -616.532992    3      1      
iter:   2  00:37:24  -2.77  -3.23  -616.527082    3      1      
iter:   3  00:40:30  -3.05  -3.02  -616.529650    3      1      
iter:   4  00:43:36  -3.27  -3.72  -616.527689    3      1      
iter:   5  00:46:42  -3.38  -3.91  -616.527008    2      1      
iter:   6  00:49:47  -3.33  -3.94  -616.530169    3      1      
iter:   7  00:52:54  -3.65  -4.01  -616.530011    3      1      
iter:   8  00:56:01  -3.72  -4.06  -616.529489    2      1      
iter:   9  00:59:08  -4.03  -4.05  -616.527957    3      1      
iter:  10  01:02:14  -4.07  -4.10  -616.529780    3      1      
iter:  11  01:05:21  -4.35  -4.12  -616.529606    2      1      
iter:  12  01:08:27  -4.48  -4.19  -616.529484    2      1      
iter:  13  01:11:34  -4.60  -4.37  -616.529326    2      1      
iter:  14  01:14:46  -5.06  -4.51  -616.529183    2      1      
iter:  15  01:17:54  -5.12  -4.63  -616.529165    2      1      
iter:  16  01:21:01  -5.48  -4.61  -616.529051    2      1      
iter:  17  01:24:07  -5.70  -4.72  -616.529142    2      1      
iter:  18  01:27:14  -5.81  -4.67  -616.529260    2      1      
iter:  19  01:30:21  -5.88  -4.59  -616.529263    3      1      
iter:  20  01:33:28  -6.18  -4.58  -616.529663    2      1      
iter:  21  01:36:35  -6.08  -4.36  -616.529259    2      1      
iter:  22  01:39:41  -6.64  -4.56  -616.529241    2      1      
iter:  23  01:42:48  -6.21  -4.57  -616.529245    2      1      
iter:  24  01:45:56  -6.01  -4.63  -616.529184    3      1      
iter:  25  01:49:02  -5.92  -4.87  -616.529216    2      1      
iter:  26  01:52:08  -6.00  -4.95  -616.528958    2      1      
iter:  27  01:55:14  -6.15  -4.87  -616.529096    2      1      
iter:  28  01:58:20  -6.67  -5.19  -616.529109    2      1      
iter:  29  02:01:26  -7.04  -5.23  -616.529113    2      1      
iter:  30  02:04:32  -7.70  -5.24  -616.529124    2      1      

Converged after 30 iterations.

Dipole moment: (-48.228481, -51.086395, -0.936509) |e|*Ang

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

Kinetic:       +668.940103
Potential:     -828.085307
External:        +0.000000
XC:            -488.746980
Entropy (-ST):   -0.516880
Local:          +31.621500
--------------------------
Free energy:   -616.787564
Extrapolated:  -616.529124

Fermi level: -7.61998

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.79310    0.18879
  0   295     -7.66774    0.13715
  0   296     -7.49179    0.04827
  0   297     -6.46818    0.00000

  1   294     -7.77829    0.36873
  1   295     -7.74634    0.34651
  1   296     -7.54880    0.14632
  1   297     -6.24038    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98176
  1 Ti   -0.00010    0.00522   -3.01724
  2 Ti    0.00008   -0.00123    3.23768
  3 O    -2.33954   -0.00032   -1.01824
  4 O     2.33928   -0.00033   -1.01821
  5 O    -0.00014   -0.00494    0.67350
  6 O    -0.00034    0.00377   -1.94712
  7 Ti    0.00359    0.00207    2.35718
  8 Ti   -0.00215    0.08498   -0.26838
  9 O    -0.65952    0.00319   -0.08200
 10 O     0.65352    0.01005   -0.09337
 11 O    -0.01020    0.02166   -1.24340
 12 O     0.00028    0.00191    0.00485
 13 Ti   -0.00142   -0.00078   -0.01472
 14 Ti   -0.00055   -0.02329    0.03054
 15 O    -0.00261   -0.02725    0.00042
 16 O     0.00758   -0.01554   -0.01001
 17 O     0.01159    0.00245    0.01898
 18 O     0.01170   -0.01493   -0.01749
 19 Ti    0.00614    0.00458    0.02080
 20 Ti   -0.02371    0.01781   -0.26348
 21 O    -0.04268    0.04317    0.06645
 22 O     0.04478    0.04549    0.04614
 23 O    -0.01386   -0.00136   -0.00139
 24 O     0.00001    0.00205    1.98107
 25 Ti    0.00000   -0.00674   -3.00363
 26 Ti    0.00010   -0.00027    3.23610
 27 O    -2.33891    0.00081   -1.01769
 28 O     2.33865    0.00085   -1.01771
 29 O    -0.00079    0.00862    0.68309
 30 O    -0.00032    0.00411   -1.94585
 31 Ti    0.00231    0.01317    2.37869
 32 Ti   -0.00420   -0.02409   -0.25386
 33 O    -0.70142    0.02509   -0.05201
 34 O     0.69796    0.02191   -0.05878
 35 O    -0.01113    0.03614   -1.23817
 36 O     0.00092   -0.01518    0.00607
 37 Ti    0.00115    0.00507   -0.01343
 38 Ti    0.00024   -0.00458    0.00053
 39 O     0.00746   -0.00121    0.00272
 40 O     0.00298    0.00200    0.00249
 41 O    -0.00394   -0.01066    0.01184
 42 O    -0.00124   -0.00104   -0.01030
 43 Ti    0.02275   -0.01719    0.00585
 44 Ti   -0.03555    0.19228   -0.34445
 45 O    -0.04656   -0.05989    0.15755
 46 O     0.05077   -0.07643    0.08979
 47 O    -0.02334    0.00347    0.00082
 48 O     0.00006   -0.00052    1.98330
 49 Ti   -0.00015   -0.00068   -3.01013
 50 Ti    0.00012    0.00218    3.23726
 51 O    -2.33841   -0.00036   -1.01746
 52 O     2.33814   -0.00031   -1.01738
 53 O    -0.00134    0.01590    0.69812
 54 O    -0.00040   -0.00041   -1.94670
 55 Ti    0.00562   -0.00921    2.37841
 56 Ti   -0.00530   -0.05422   -0.29996
 57 O    -0.70971    0.02983   -0.04056
 58 O     0.70287    0.02705   -0.05519
 59 O    -0.00859    0.04709   -1.24752
 60 O     0.00586   -0.00923   -0.00023
 61 Ti   -0.00308   -0.01480   -0.02183
 62 Ti   -0.00479    0.00729    0.00220
 63 O    -0.00214   -0.01289    0.00773
 64 O     0.00507    0.00442   -0.00410
 65 O     0.01221   -0.00889    0.01205
 66 O     0.00287   -0.00189   -0.02321
 67 Ti   -0.01262    0.02245    0.03769
 68 Ti    0.02729   -0.04844    0.04113
 69 O     0.02760    0.03469   -0.09109
 70 O    -0.04013    0.03936   -0.13486
 71 O     0.00721   -0.03515   -0.02108
 72 N     0.25920    0.31944   -0.19629
 73 N    -0.13442   -0.42755    0.68569
 74 O    -0.03644   -0.10051   -0.08681

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.050166    3.185497   26.379407    ( 0.0000,  0.0000,  0.0000)
  73 N      3.648396    4.022610   25.979166    ( 0.0000,  0.0000,  0.0000)
  74 O      3.189127    4.696068   23.607254    ( 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  02:22:38  -2.25   +inf  -616.568038    4      1      
iter:   2  02:25:45  -2.65  -2.85  -616.579468    4      1      
iter:   3  02:28:52  -2.98  -2.68  -616.532731    3      1      
iter:   4  02:31:59  -3.24  -3.27  -616.519872    3      1      
iter:   5  02:35:06  -3.35  -3.58  -616.514324    3      1      
iter:   6  02:38:14  -3.33  -3.59  -616.523567    4      1      
iter:   7  02:41:21  -3.57  -3.57  -616.521753    2      1      
iter:   8  02:44:28  -3.70  -3.69  -616.517586    3      1      
iter:   9  02:47:36  -3.82  -4.10  -616.518802    3      1      
iter:  10  02:50:43  -4.08  -4.04  -616.518634    2      1      
iter:  11  02:53:51  -4.33  -4.06  -616.517657    3      1      
iter:  12  02:56:57  -4.41  -4.13  -616.517094    3      1      
iter:  13  03:00:03  -4.53  -4.03  -616.517427    3      1      
iter:  14  03:03:10  -4.74  -4.09  -616.517243    3      1      
iter:  15  03:06:19  -4.71  -4.02  -616.517708    3      1      
iter:  16  03:09:26  -4.62  -4.02  -616.518393    3      1      
iter:  17  03:12:34  -5.11  -4.01  -616.518664    3      1      
iter:  18  03:15:40  -4.81  -4.07  -616.518582    3      1      
iter:  19  03:18:48  -4.79  -4.29  -616.518275    3      1      
iter:  20  03:21:55  -5.25  -4.37  -616.518446    3      1      
iter:  21  03:25:03  -5.10  -4.29  -616.517718    3      1      
iter:  22  03:28:10  -5.11  -4.37  -616.518337    3      1      
iter:  23  03:31:16  -5.71  -4.34  -616.518016    2      1      
iter:  24  03:34:23  -6.07  -4.62  -616.517907    3      1      
iter:  25  03:37:29  -5.53  -4.62  -616.517892    3      1      
iter:  26  03:40:36  -5.52  -4.67  -616.518138    3      1      
iter:  27  03:43:44  -5.99  -4.79  -616.518021    2      1      
iter:  28  03:46:50  -6.69  -4.92  -616.518047    2      1      
iter:  29  03:49:57  -6.59  -5.00  -616.518010    2      1      
iter:  30  03:53:04  -6.52  -5.08  -616.517993    3      1      
iter:  31  03:56:11  -6.96  -5.27  -616.518017    2      1      
iter:  32  03:59:18  -7.42  -5.29  -616.518003    2      1      

Converged after 32 iterations.

Dipole moment: (-48.226818, -51.087618, -0.931856) |e|*Ang

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

Kinetic:       +670.005283
Potential:     -828.930171
External:        +0.000000
XC:            -488.961061
Entropy (-ST):   -0.516662
Local:          +31.626277
--------------------------
Free energy:   -616.776334
Extrapolated:  -616.518003

Fermi level: -7.61578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.78893    0.18880
  0   295     -7.66332    0.13703
  0   296     -7.48747    0.04823
  0   297     -6.46404    0.00000

  1   294     -7.77413    0.36875
  1   295     -7.74191    0.34633
  1   296     -7.54446    0.14618
  1   297     -6.23624    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00064    1.98072
  1 Ti   -0.00010    0.00520   -3.01729
  2 Ti    0.00008   -0.00124    3.23755
  3 O    -2.33963   -0.00032   -1.01845
  4 O     2.33937   -0.00033   -1.01842
  5 O    -0.00014   -0.00494    0.67342
  6 O    -0.00034    0.00376   -1.94713
  7 Ti    0.00360    0.00202    2.35731
  8 Ti   -0.00216    0.08498   -0.26822
  9 O    -0.65955    0.00320   -0.08194
 10 O     0.65354    0.01005   -0.09331
 11 O    -0.01020    0.02167   -1.24328
 12 O     0.00029    0.00199    0.00466
 13 Ti   -0.00151   -0.00056   -0.01426
 14 Ti   -0.00045   -0.02330    0.03079
 15 O    -0.00266   -0.02745    0.00047
 16 O     0.00764   -0.01580   -0.00993
 17 O     0.01164    0.00238    0.01855
 18 O     0.01162   -0.01516   -0.01789
 19 Ti    0.00615    0.00525    0.01995
 20 Ti   -0.02558    0.01958   -0.26548
 21 O    -0.04205    0.04305    0.06739
 22 O     0.04428    0.04581    0.04710
 23 O    -0.01416   -0.00218   -0.00007
 24 O     0.00001    0.00205    1.98001
 25 Ti    0.00000   -0.00673   -3.00370
 26 Ti    0.00010   -0.00026    3.23596
 27 O    -2.33899    0.00081   -1.01790
 28 O     2.33874    0.00085   -1.01793
 29 O    -0.00079    0.00861    0.68300
 30 O    -0.00033    0.00411   -1.94585
 31 Ti    0.00231    0.01315    2.37881
 32 Ti   -0.00420   -0.02408   -0.25371
 33 O    -0.70143    0.02507   -0.05193
 34 O     0.69797    0.02189   -0.05870
 35 O    -0.01112    0.03615   -1.23807
 36 O     0.00094   -0.01510    0.00591
 37 Ti    0.00109    0.00496   -0.01280
 38 Ti    0.00022   -0.00482   -0.00015
 39 O     0.00731   -0.00104    0.00279
 40 O     0.00312    0.00224    0.00256
 41 O    -0.00405   -0.01039    0.01064
 42 O    -0.00121   -0.00083   -0.01007
 43 Ti    0.02464   -0.01715    0.00454
 44 Ti   -0.03471    0.19451   -0.40743
 45 O    -0.04442   -0.06304    0.16251
 46 O     0.04854   -0.08139    0.09019
 47 O    -0.02506    0.00355    0.00050
 48 O     0.00006   -0.00052    1.98226
 49 Ti   -0.00015   -0.00068   -3.01019
 50 Ti    0.00012    0.00218    3.23713
 51 O    -2.33850   -0.00036   -1.01768
 52 O     2.33823   -0.00031   -1.01759
 53 O    -0.00134    0.01590    0.69804
 54 O    -0.00040   -0.00040   -1.94670
 55 Ti    0.00562   -0.00915    2.37852
 56 Ti   -0.00530   -0.05422   -0.29983
 57 O    -0.70974    0.02984   -0.04048
 58 O     0.70290    0.02706   -0.05511
 59 O    -0.00858    0.04709   -1.24740
 60 O     0.00587   -0.00927   -0.00042
 61 Ti   -0.00296   -0.01503   -0.02146
 62 Ti   -0.00478    0.00754    0.00129
 63 O    -0.00240   -0.01283    0.00786
 64 O     0.00522    0.00445   -0.00399
 65 O     0.01214   -0.00894    0.01160
 66 O     0.00311   -0.00194   -0.02309
 67 Ti   -0.01489    0.02162    0.03714
 68 Ti    0.02956   -0.05073    0.04167
 69 O     0.03223    0.03971   -0.09585
 70 O    -0.04565    0.04423   -0.14308
 71 O     0.00757   -0.03466   -0.01983
 72 N    -0.12326   -0.29736    0.03001
 73 N     0.25740    0.07382    0.42949
 74 O    -0.03507   -0.09506   -0.01188

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.044873    3.188424   26.375733    ( 0.0000,  0.0000,  0.0000)
  73 N      3.662883    4.011429   25.969329    ( 0.0000,  0.0000,  0.0000)
  74 O      3.184408    4.700798   23.607428    ( 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  04:11:24  -2.64   +inf  -616.517881    4      1      
iter:   2  04:14:30  -3.08  -3.19  -616.548199    2      1      
iter:   3  04:17:36  -3.39  -3.06  -616.516296    3      1      
iter:   4  04:20:42  -3.59  -3.93  -616.515928    3      1      
iter:   5  04:23:49  -3.72  -4.01  -616.518075    3      1      
iter:   6  04:26:55  -3.82  -3.89  -616.515209    4      1      
iter:   7  04:30:01  -3.93  -4.19  -616.516660    3      1      
iter:   8  04:33:16  -4.15  -4.19  -616.515726    3      1      
iter:   9  04:36:22  -4.45  -4.38  -616.516044    3      1      
iter:  10  04:39:28  -4.64  -4.40  -616.516056    2      1      
iter:  11  04:42:34  -4.66  -4.42  -616.515829    3      1      
iter:  12  04:45:40  -4.96  -4.32  -616.516195    3      1      
iter:  13  04:48:46  -5.13  -4.48  -616.515909    2      1      
iter:  14  04:51:52  -5.35  -4.64  -616.515972    2      1      
iter:  15  04:54:59  -5.58  -4.65  -616.515950    2      1      
iter:  16  04:58:04  -5.87  -4.69  -616.516249    3      1      
iter:  17  05:01:10  -5.99  -4.66  -616.516072    3      1      
iter:  18  05:04:16  -6.04  -4.95  -616.516005    3      1      
iter:  19  05:07:22  -6.31  -5.06  -616.516005    2      1      
iter:  20  05:10:28  -6.41  -5.15  -616.515984    2      1      
iter:  21  05:13:34  -6.88  -5.23  -616.516012    2      1      
iter:  22  05:16:40  -6.89  -5.32  -616.515949    2      1      
iter:  23  05:19:47  -7.08  -5.46  -616.515964    2      1      
iter:  24  05:22:53  -7.22  -5.49  -616.515960    2      1      
iter:  25  05:25:59  -7.49  -5.53  -616.515988    2      1      

Converged after 25 iterations.

Dipole moment: (-48.225595, -51.088358, -0.930689) |e|*Ang

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

Kinetic:       +669.531290
Potential:     -828.549920
External:        +0.000000
XC:            -488.865587
Entropy (-ST):   -0.516595
Local:          +31.626526
--------------------------
Free energy:   -616.774286
Extrapolated:  -616.515988

Fermi level: -7.61451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.78775    0.18883
  0   295     -7.66245    0.13724
  0   296     -7.48644    0.04831
  0   297     -6.46280    0.00000

  1   294     -7.77324    0.36899
  1   295     -7.74068    0.34636
  1   296     -7.54341    0.14639
  1   297     -6.23500    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98167
  1 Ti   -0.00010    0.00520   -3.01725
  2 Ti    0.00008   -0.00125    3.23812
  3 O    -2.33979   -0.00032   -1.01818
  4 O     2.33953   -0.00033   -1.01815
  5 O    -0.00014   -0.00495    0.67342
  6 O    -0.00034    0.00376   -1.94713
  7 Ti    0.00360    0.00206    2.35722
  8 Ti   -0.00216    0.08494   -0.26862
  9 O    -0.65954    0.00321   -0.08207
 10 O     0.65353    0.01006   -0.09345
 11 O    -0.01020    0.02165   -1.24326
 12 O     0.00029    0.00190    0.00500
 13 Ti   -0.00162   -0.00042   -0.01488
 14 Ti   -0.00039   -0.02304    0.03119
 15 O    -0.00253   -0.02763    0.00043
 16 O     0.00752   -0.01600   -0.00991
 17 O     0.01171    0.00248    0.01961
 18 O     0.01154   -0.01507   -0.01745
 19 Ti    0.00628    0.00576    0.01925
 20 Ti   -0.02688    0.01690   -0.26855
 21 O    -0.04245    0.04289    0.06658
 22 O     0.04481    0.04581    0.04630
 23 O    -0.01442   -0.00214   -0.00253
 24 O     0.00001    0.00205    1.98098
 25 Ti   -0.00000   -0.00673   -3.00368
 26 Ti    0.00010   -0.00027    3.23650
 27 O    -2.33915    0.00081   -1.01763
 28 O     2.33889    0.00085   -1.01766
 29 O    -0.00078    0.00861    0.68302
 30 O    -0.00033    0.00411   -1.94585
 31 Ti    0.00231    0.01304    2.37871
 32 Ti   -0.00421   -0.02409   -0.25417
 33 O    -0.70143    0.02506   -0.05208
 34 O     0.69797    0.02189   -0.05885
 35 O    -0.01111    0.03616   -1.23814
 36 O     0.00093   -0.01507    0.00645
 37 Ti    0.00104    0.00471   -0.01346
 38 Ti    0.00023   -0.00491    0.00030
 39 O     0.00748   -0.00104    0.00280
 40 O     0.00294    0.00230    0.00260
 41 O    -0.00417   -0.01016    0.01224
 42 O    -0.00108   -0.00062   -0.00938
 43 Ti    0.02596   -0.01717    0.00348
 44 Ti   -0.03842    0.20210   -0.39093
 45 O    -0.04702   -0.05894    0.16751
 46 O     0.05131   -0.07835    0.09057
 47 O    -0.02677    0.00367   -0.00113
 48 O     0.00006   -0.00053    1.98322
 49 Ti   -0.00015   -0.00068   -3.01018
 50 Ti    0.00012    0.00219    3.23769
 51 O    -2.33865   -0.00036   -1.01741
 52 O     2.33838   -0.00031   -1.01732
 53 O    -0.00134    0.01591    0.69805
 54 O    -0.00040   -0.00041   -1.94671
 55 Ti    0.00562   -0.00908    2.37840
 56 Ti   -0.00531   -0.05416   -0.30026
 57 O    -0.70974    0.02984   -0.04065
 58 O     0.70291    0.02706   -0.05528
 59 O    -0.00858    0.04710   -1.24741
 60 O     0.00586   -0.00920   -0.00000
 61 Ti   -0.00287   -0.01502   -0.02234
 62 Ti   -0.00473    0.00742    0.00098
 63 O    -0.00229   -0.01268    0.00797
 64 O     0.00508    0.00455   -0.00392
 65 O     0.01196   -0.00913    0.01280
 66 O     0.00345   -0.00235   -0.02216
 67 Ti   -0.01651    0.02129    0.03675
 68 Ti    0.03150   -0.04777    0.04030
 69 O     0.03062    0.03690   -0.09645
 70 O    -0.04543    0.04061   -0.14707
 71 O     0.00802   -0.03528   -0.02178
 72 N     0.06490    0.00820   -0.10254
 73 N     0.06594   -0.21160    0.56552
 74 O    -0.02422   -0.09564   -0.01936

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.039611    3.191476   26.371447    ( 0.0000,  0.0000,  0.0000)
  73 N      3.676006    4.000046   25.960419    ( 0.0000,  0.0000,  0.0000)
  74 O      3.179710    4.705262   23.607216    ( 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  06:02:10  -2.69   +inf  -616.510813    4      1      
iter:   2  06:05:17  -3.14  -3.35  -616.531574    2      1      
iter:   3  06:08:24  -3.43  -3.20  -616.512682    3      1      
iter:   4  06:11:31  -3.63  -4.06  -616.513170    3      1      
iter:   5  06:14:37  -3.72  -4.10  -616.513371    3      1      
iter:   6  06:17:43  -3.78  -4.24  -616.512010    4      1      
iter:   7  06:20:50  -4.12  -4.17  -616.513311    3      1      
iter:   8  06:23:56  -4.37  -4.38  -616.513337    3      1      
iter:   9  06:27:03  -4.55  -4.48  -616.513424    2      1      
iter:  10  06:30:10  -4.62  -4.44  -616.513629    3      1      
iter:  11  06:33:18  -4.69  -4.43  -616.513380    3      1      
iter:  12  06:36:25  -4.99  -4.58  -616.513513    3      1      
iter:  13  06:39:31  -5.17  -4.51  -616.513543    3      1      
iter:  14  06:42:38  -5.38  -4.49  -616.513866    3      1      
iter:  15  06:45:46  -5.55  -4.34  -616.513479    2      1      
iter:  16  06:48:53  -5.44  -4.57  -616.513752    3      1      
iter:  17  06:51:59  -5.57  -4.36  -616.513701    3      1      
iter:  18  06:55:06  -5.82  -4.35  -616.513436    2      1      
iter:  19  06:58:13  -5.58  -4.62  -616.513156    2      1      
iter:  20  07:01:21  -6.25  -4.79  -616.513427    3      1      
iter:  21  07:04:28  -6.56  -5.02  -616.513301    2      1      
iter:  22  07:07:35  -6.76  -5.20  -616.513354    2      1      
iter:  23  07:10:41  -7.03  -5.25  -616.513334    2      1      
iter:  24  07:13:48  -7.29  -5.34  -616.513321    2      1      
iter:  25  07:16:54  -7.56  -5.39  -616.513333    2      1      

Converged after 25 iterations.

Dipole moment: (-48.224515, -51.089369, -0.929524) |e|*Ang

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

Kinetic:       +669.245809
Potential:     -828.320514
External:        +0.000000
XC:            -488.807928
Entropy (-ST):   -0.516523
Local:          +31.627563
--------------------------
Free energy:   -616.771594
Extrapolated:  -616.513333

Fermi level: -7.61351

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -7.78673    0.18882
  0   295     -7.66171    0.13738
  0   296     -7.48561    0.04838
  0   297     -6.46189    0.00000

  1   294     -7.77249    0.36915
  1   295     -7.73968    0.34637
  1   296     -7.54258    0.14656
  1   297     -6.23409    0.00000



Forces in eV/Ang:
  0 O    -0.00005    0.00065    1.98136
  1 Ti   -0.00010    0.00521   -3.01756
  2 Ti    0.00008   -0.00124    3.23795
  3 O    -2.33982   -0.00032   -1.01832
  4 O     2.33957   -0.00033   -1.01829
  5 O    -0.00014   -0.00494    0.67348
  6 O    -0.00034    0.00377   -1.94717
  7 Ti    0.00361    0.00202    2.35762
  8 Ti   -0.00217    0.08495   -0.26854
  9 O    -0.65961    0.00320   -0.08202
 10 O     0.65359    0.01005   -0.09340
 11 O    -0.01020    0.02167   -1.24319
 12 O     0.00030    0.00191    0.00519
 13 Ti   -0.00171   -0.00028   -0.01533
 14 Ti   -0.00032   -0.02301    0.03114
 15 O    -0.00250   -0.02782    0.00038
 16 O     0.00750   -0.01623   -0.00990
 17 O     0.01175    0.00260    0.02024
 18 O     0.01149   -0.01504   -0.01728
 19 Ti    0.00636    0.00645    0.01949
 20 Ti   -0.02814    0.01513   -0.27009
 21 O    -0.04286    0.04270    0.06670
 22 O     0.04544    0.04586    0.04640
 23 O    -0.01464   -0.00218   -0.00255
 24 O     0.00001    0.00205    1.98065
 25 Ti   -0.00000   -0.00673   -3.00398
 26 Ti    0.00010   -0.00027    3.23635
 27 O    -2.33919    0.00081   -1.01777
 28 O     2.33893    0.00086   -1.01781
 29 O    -0.00078    0.00861    0.68309
 30 O    -0.00033    0.00410   -1.94590
 31 Ti    0.00230    0.01312    2.37913
 32 Ti   -0.00421   -0.02406   -0.25409
 33 O    -0.70148    0.02508   -0.05201
 34 O     0.69802    0.02191   -0.05878
 35 O    -0.01111    0.03618   -1.23801
 36 O     0.00093   -0.01503    0.00685
 37 Ti    0.00102    0.00446   -0.01395
 38 Ti    0.00017   -0.00500   -0.00041
 39 O     0.00759   -0.00094    0.00273
 40 O     0.00281    0.00245    0.00255
 41 O    -0.00429   -0.00988    0.01350
 42 O    -0.00104   -0.00038   -0.00904
 43 Ti    0.02719   -0.01814    0.00343
 44 Ti   -0.04253    0.20905   -0.38367
 45 O    -0.04938   -0.05589    0.17294
 46 O     0.05371   -0.07635    0.09138
 47 O    -0.02851    0.00379   -0.00125
 48 O     0.00006   -0.00053    1.98290
 49 Ti   -0.00015   -0.00069   -3.01048
 50 Ti    0.00012    0.00219    3.23753
 51 O    -2.33869   -0.00036   -1.01755
 52 O     2.33842   -0.00031   -1.01747
 53 O    -0.00134    0.01590    0.69809
 54 O    -0.00040   -0.00040   -1.94676
 55 Ti    0.00562   -0.00912    2.37887
 56 Ti   -0.00532   -0.05421   -0.30015
 57 O    -0.70980    0.02982   -0.04055
 58 O     0.70297    0.02704   -0.05518
 59 O    -0.00859    0.04706   -1.24730
 60 O     0.00586   -0.00924    0.00027
 61 Ti   -0.00268   -0.01501   -0.02312
 62 Ti   -0.00476    0.00750   -0.00003
 63 O    -0.00221   -0.01257    0.00798
 64 O     0.00495    0.00462   -0.00392
 65 O     0.01185   -0.00939    0.01377
 66 O     0.00368   -0.00269   -0.02146
 67 Ti   -0.01855    0.02156    0.03689
 68 Ti    0.03361   -0.04554    0.03985
 69 O     0.02947    0.03489   -0.09686
 70 O    -0.04586    0.03846   -0.15151
 71 O     0.00836   -0.03569   -0.02188
 72 N     0.17995    0.19333   -0.14240
 73 N    -0.07406   -0.35629    0.69169
 74 O    -0.00268   -0.11784   -0.01808

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.278675    1.491146   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Ti     3.278675    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   2 Ti    -0.000000    1.491146   11.311470    ( 0.0000,  0.0000,  0.0000)
   3 O      1.311470    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   4 O      5.245880    0.000000   11.311470    ( 0.0000,  0.0000,  0.0000)
   5 O      3.278675    1.491146   12.622940    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.491146   13.278675    ( 0.0000,  0.0000,  0.0000)
   7 Ti     0.000000    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
   8 Ti     3.278675    1.491146   14.590145    ( 0.0000,  0.0000,  0.0000)
   9 O      4.590145    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  10 O      1.967205    0.000000   14.590145    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.491146   15.901614    ( 0.0000,  0.0000,  0.0000)
  12 O      3.276816    1.500795   16.603290    ( 0.0000,  0.0000,  0.0000)
  13 Ti     3.269035    0.035774   17.769642    ( 0.0000,  0.0000,  0.0000)
  14 Ti    -0.009427    1.522932   18.160635    ( 0.0000,  0.0000,  0.0000)
  15 O      1.288842    0.028123   17.970167    ( 0.0000,  0.0000,  0.0000)
  16 O      5.254777    0.021841   17.971217    ( 0.0000,  0.0000,  0.0000)
  17 O      3.267491    1.527621   19.243322    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008654    1.513363   20.008973    ( 0.0000,  0.0000,  0.0000)
  19 Ti    -0.014518    0.041511   21.563743    ( 0.0000,  0.0000,  0.0000)
  20 Ti     3.263228    1.558622   21.091066    ( 0.0000,  0.0000,  0.0000)
  21 O      4.510000    0.029777   21.418497    ( 0.0000,  0.0000,  0.0000)
  22 O      2.026923    0.033657   21.424310    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.014633    1.514428   22.648244    ( 0.0000,  0.0000,  0.0000)
  24 O      3.278675    4.473438   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Ti     3.278675    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  26 Ti    -0.000000    4.473438   11.311470    ( 0.0000,  0.0000,  0.0000)
  27 O      1.311470    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  28 O      5.245880    2.982292   11.311470    ( 0.0000,  0.0000,  0.0000)
  29 O      3.278675    4.473438   12.622940    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.473438   13.278675    ( 0.0000,  0.0000,  0.0000)
  31 Ti    -0.000000    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  32 Ti     3.278675    4.473438   14.590145    ( 0.0000,  0.0000,  0.0000)
  33 O      4.590145    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  34 O      1.967205    2.982292   14.590145    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.473438   15.901614    ( 0.0000,  0.0000,  0.0000)
  36 O      3.273313    4.497352   16.609472    ( 0.0000,  0.0000,  0.0000)
  37 Ti     3.269521    3.089673   17.979256    ( 0.0000,  0.0000,  0.0000)
  38 Ti    -0.008585    4.503602   18.169467    ( 0.0000,  0.0000,  0.0000)
  39 O      1.280135    3.006123   17.971915    ( 0.0000,  0.0000,  0.0000)
  40 O      5.262308    3.001380   17.971386    ( 0.0000,  0.0000,  0.0000)
  41 O      3.271411    4.508757   19.161767    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.003315    4.489252   20.015615    ( 0.0000,  0.0000,  0.0000)
  43 Ti    -0.015743    3.018415   21.567670    ( 0.0000,  0.0000,  0.0000)
  44 Ti     3.261523    4.522536   21.957198    ( 0.0000,  0.0000,  0.0000)
  45 O      4.520531    2.956695   21.500719    ( 0.0000,  0.0000,  0.0000)
  46 O      2.006642    2.951354   21.506139    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.007694    4.511035   22.628419    ( 0.0000,  0.0000,  0.0000)
  48 O      3.278675    7.455730   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Ti     3.278675    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  50 Ti    -0.000000    7.455730   11.311470    ( 0.0000,  0.0000,  0.0000)
  51 O      1.311470    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  52 O      5.245880    5.964584   11.311470    ( 0.0000,  0.0000,  0.0000)
  53 O      3.278675    7.455730   12.622940    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.455730   13.278675    ( 0.0000,  0.0000,  0.0000)
  55 Ti    -0.000000    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  56 Ti     3.278675    7.455730   14.590145    ( 0.0000,  0.0000,  0.0000)
  57 O      4.590145    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  58 O      1.967205    5.964584   14.590145    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.455730   15.901614    ( 0.0000,  0.0000,  0.0000)
  60 O      3.269861    7.491977   16.609536    ( 0.0000,  0.0000,  0.0000)
  61 Ti     3.269852    5.926109   17.945014    ( 0.0000,  0.0000,  0.0000)
  62 Ti    -0.006560    7.486241   18.161316    ( 0.0000,  0.0000,  0.0000)
  63 O      1.280540    5.994987   17.969830    ( 0.0000,  0.0000,  0.0000)
  64 O      5.265621    5.993753   17.971726    ( 0.0000,  0.0000,  0.0000)
  65 O      3.268025    7.482212   19.224895    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.003343    7.470658   20.010617    ( 0.0000,  0.0000,  0.0000)
  67 Ti    -0.013722    6.010703   21.564009    ( 0.0000,  0.0000,  0.0000)
  68 Ti     3.264160    7.473314   21.058356    ( 0.0000,  0.0000,  0.0000)
  69 O      4.524741    6.068921   21.492509    ( 0.0000,  0.0000,  0.0000)
  70 O      2.009804    6.071967   21.491811    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.006196    7.503761   22.645570    ( 0.0000,  0.0000,  0.0000)
  72 N      3.033482    3.194081   26.367865    ( 0.0000,  0.0000,  0.0000)
  73 N      3.684225    3.988605   25.950623    ( 0.0000,  0.0000,  0.0000)
  74 O      3.175378    4.710422   23.606757    ( 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  08:08:08  -2.79   +inf  -616.507019    4      1      
iter:   2  08:11:14  -3.26  -3.72  -616.513869    3      1      
iter:   3  08:14:21  -3.54  -3.60  -616.509035    3      1      
iter:   4  08:17:27  -3.74  -4.13  -616.509774    3      1      
iter:   5  08:20:33  -3.83  -4.20  -616.509391    3      1      
iter:   6  08:23:41  -3.91  -4.32  -616.509801    3      1      
iter:   7  08:26:48  -4.17  -4.48  -616.509860    3      1      
iter:   8  08:29:55  -4.45  -4.59  -616.510036    2      1      
iter:   9  08:33:03  -4.45  -4.59  -616.510010    3      1      
iter:  10  08:36:09  -4.74  -4.49  -616.509917    2      1      
iter:  11  08:39:16  -4.96  -4.70  -616.510014    3      1      
iter:  12  08:42:22  -5.21  -4.85  -616.510066    3      1      
iter:  13  08:45:28  -5.48  -4.75  -616.510002    3      1      
iter:  14  08:48:35  -5.63  -4.77  -616.509812    2      1      
iter:  15  08:51:41  -5.91  -4.64  -616.510082    3      1      
iter:  16  08:54:47  -6.11  -4.76  -616.509995    2      1      
iter:  17  08:57:53  -6.30  -4.77  -616.510053    3      1      
iter:  18  09:01:00  -6.60  -4.75  -616.509958    2      1      
iter:  19  09:04:07  -6.55  -4.79  -616.509927    3      1      
iter:  20  09:07:13  -6.34  -4.91  -616.509953    2      1      
iter:  21  09:10:20  -6.30  -5.11  -616.510052    2      1      
iter:  22  09:13:27  -6.69  -5.21  -616.509996    2      1      
